REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1j3b_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRLEALGIHP KKRVFWNTVS PVLVEHTLLR GEGLLAHHGP LVVDTTPYTG DATA SEQUENCE RSPKDKFVVR EPEVEGEIWW GEVNQPFAPE AFEALYQRVV QYLSERDLYV DATA SEQUENCE QDLYAGADRR YRLAVRVVTE SPWHALFARN MFILPRRFGN DDEVEAFVPG DATA SEQUENCE FTVVHAPYFQ AVPERDGTRS EVFVGISFQR RLVLIVGTKY AGEIKKSIFT DATA SEQUENCE VMNYLMPKRG VFPMHASANV GKEGDVAVFF GLSGTGKTTL STDPERPLIG DATA SEQUENCE DDEHGWSEDG VFNFEGGCYA KVIRLSPEHE PLIYKASNQF EAILENVVVN DATA SEQUENCE PESRRVQWDD DSKTENTRSS YPIAHLENVV ESGVAGHPRA IFFLSADAYG DATA SEQUENCE VLPPIARLSP EEAMYYFLSG YTARVXXXXX XXXXPRATFS ACFGAPFLPM DATA SEQUENCE HPGVYARMLG EKIRKHAPRV YLVNTGWTGG PYGVGYRFPL PVTRALLKAA DATA SEQUENCE LSGALENVPY RRDPVFGFEV PLEAPGVPQE LLNPRETWAD KEAYDQQARK DATA SEQUENCE LARLFQENFQ KYASGVAKEV AEAGPRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.730 176.000 -0.450 0.000 1.003 2 Q CA 0.000 55.359 55.803 -0.741 0.000 1.022 2 Q CB 0.000 28.582 28.738 -0.259 0.000 1.108 3 R N 0.752 121.251 120.500 -0.002 0.000 2.807 3 R HA 0.507 4.846 4.340 -0.001 0.000 0.276 3 R C -0.051 176.400 176.300 0.251 0.000 0.979 3 R CA -0.446 55.746 56.100 0.154 0.000 0.928 3 R CB 0.891 31.223 30.300 0.052 0.000 1.191 3 R HN 0.674 nan 8.270 nan 0.000 0.471 4 L N 1.095 122.436 121.223 0.196 0.000 2.664 4 L HA 0.194 4.534 4.340 -0.001 0.000 0.233 4 L C 0.976 177.828 176.870 -0.030 0.000 1.113 4 L CA 0.174 55.071 54.840 0.095 0.000 0.896 4 L CB 0.185 42.271 42.059 0.044 0.000 1.163 4 L HN 0.481 nan 8.230 nan 0.000 0.497 5 E N 1.457 121.617 120.200 -0.067 0.000 2.160 5 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 5 E C 2.278 178.822 176.600 -0.094 0.000 0.991 5 E CA 1.369 57.650 56.400 -0.199 0.000 0.810 5 E CB -0.208 29.446 29.700 -0.077 0.000 0.742 5 E HN 0.431 nan 8.360 nan 0.000 0.466 6 A N 0.135 122.951 122.820 -0.007 0.000 2.125 6 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 6 A C 1.817 179.422 177.584 0.036 0.000 1.156 6 A CA 0.807 52.857 52.037 0.022 0.000 0.671 6 A CB -0.315 18.705 19.000 0.034 0.000 0.794 6 A HN 0.221 nan 8.150 nan 0.000 0.459 7 L N -1.863 119.383 121.223 0.039 0.000 2.607 7 L HA 0.233 4.572 4.340 -0.001 0.000 0.228 7 L C 1.638 178.599 176.870 0.153 0.000 1.123 7 L CA 0.556 55.467 54.840 0.117 0.000 0.890 7 L CB 0.049 42.173 42.059 0.108 0.000 1.103 7 L HN 0.545 nan 8.230 nan 0.000 0.468 8 G N 0.897 109.707 108.800 0.018 0.000 2.157 8 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.239 8 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.239 8 G C 0.160 174.978 174.900 -0.137 0.000 0.982 8 G CA -0.299 44.809 45.100 0.014 0.000 0.650 8 G HN 0.254 nan 8.290 nan 0.000 0.527 9 I N 1.720 122.148 120.570 -0.237 0.000 2.353 9 I HA 0.387 4.556 4.170 -0.001 0.000 0.293 9 I C 0.009 175.882 176.117 -0.408 0.000 0.992 9 I CA -0.819 60.348 61.300 -0.221 0.000 1.268 9 I CB 1.057 38.981 38.000 -0.128 0.000 1.387 9 I HN 0.049 nan 8.210 nan 0.000 0.478 10 H N 5.993 125.062 119.070 -0.001 0.000 2.530 10 H HA 0.270 4.825 4.556 -0.001 0.000 0.246 10 H C -2.433 172.887 175.328 -0.013 0.000 1.346 10 H CA -1.985 54.065 56.048 0.003 0.000 1.424 10 H CB 0.634 30.398 29.762 0.004 0.000 1.445 10 H HN 0.243 nan 8.280 nan 0.000 0.511 11 P HA -0.099 nan 4.420 nan 0.000 0.257 11 P C 0.908 178.212 177.300 0.006 0.000 1.162 11 P CA 0.288 63.386 63.100 -0.003 0.000 0.762 11 P CB 0.939 32.628 31.700 -0.018 0.000 0.753 12 K N 2.341 122.733 120.400 -0.014 0.000 2.354 12 K HA 0.144 4.463 4.320 -0.001 0.000 0.194 12 K C 0.813 177.394 176.600 -0.032 0.000 1.038 12 K CA 0.619 56.897 56.287 -0.014 0.000 1.052 12 K CB 0.515 33.007 32.500 -0.014 0.000 0.861 12 K HN 0.361 nan 8.250 nan 0.000 0.535 13 K N 0.499 120.868 120.400 -0.052 0.000 2.041 13 K HA 0.354 4.674 4.320 -0.001 0.000 0.277 13 K C 0.445 176.977 176.600 -0.113 0.000 0.965 13 K CA -0.592 55.657 56.287 -0.065 0.000 1.138 13 K CB 0.315 32.781 32.500 -0.055 0.000 3.194 13 K HN -0.201 nan 8.250 nan 0.000 1.085 14 R N 0.710 121.108 120.500 -0.170 0.000 2.532 14 R HA 0.513 4.852 4.340 -0.001 0.000 0.272 14 R C -0.540 175.465 176.300 -0.491 0.000 1.032 14 R CA -0.717 55.159 56.100 -0.372 0.000 1.089 14 R CB 0.905 30.893 30.300 -0.520 0.000 1.098 14 R HN 0.166 nan 8.270 nan 0.000 0.526 15 V N 3.221 122.766 119.914 -0.614 0.000 2.482 15 V HA 0.363 4.483 4.120 -0.001 0.000 0.295 15 V C -0.981 174.744 176.094 -0.616 0.000 1.026 15 V CA -0.684 61.311 62.300 -0.508 0.000 0.856 15 V CB 1.288 33.008 31.823 -0.171 0.000 1.001 15 V HN 0.511 nan 8.190 nan 0.000 0.424 16 F N 3.326 123.072 119.950 -0.340 0.000 2.361 16 F HA 0.510 5.036 4.527 -0.001 0.000 0.364 16 F C -0.241 175.451 175.800 -0.180 0.000 1.120 16 F CA -0.426 57.465 58.000 -0.182 0.000 1.102 16 F CB 1.028 39.871 39.000 -0.261 0.000 1.183 16 F HN 0.410 nan 8.300 nan 0.000 0.476 17 W N 3.744 125.097 121.300 0.089 0.000 2.361 17 W HA 0.342 5.002 4.660 -0.001 0.000 0.309 17 W C 0.370 176.922 176.519 0.055 0.000 1.122 17 W CA -0.678 56.695 57.345 0.047 0.000 1.208 17 W CB 0.565 30.025 29.460 -0.000 0.000 1.246 17 W HN 0.464 nan 8.180 nan 0.000 0.490 18 N N 1.049 119.877 118.700 0.214 0.000 2.716 18 N HA -0.179 4.561 4.740 -0.001 0.000 0.250 18 N C -0.333 175.252 175.510 0.126 0.000 1.033 18 N CA 1.283 54.411 53.050 0.130 0.000 0.727 18 N CB -1.808 36.748 38.487 0.116 0.000 0.950 18 N HN 0.352 nan 8.380 nan 0.000 0.541 19 T N -0.107 114.532 114.554 0.140 0.000 2.934 19 T HA 0.244 4.593 4.350 -0.001 0.000 0.306 19 T C 1.367 176.106 174.700 0.064 0.000 1.042 19 T CA -0.311 61.857 62.100 0.113 0.000 1.145 19 T CB 1.004 69.940 68.868 0.113 0.000 0.982 19 T HN 0.247 nan 8.240 nan 0.000 0.544 20 V N 1.650 121.598 119.914 0.057 0.000 2.881 20 V HA 0.215 4.334 4.120 -0.001 0.000 0.303 20 V C 1.378 177.498 176.094 0.043 0.000 1.070 20 V CA -0.410 61.925 62.300 0.057 0.000 1.074 20 V CB 0.703 32.570 31.823 0.072 0.000 1.012 20 V HN 0.884 nan 8.190 nan 0.000 0.482 21 S N 3.392 119.125 115.700 0.056 0.000 2.372 21 S HA -0.126 4.343 4.470 -0.001 0.000 0.227 21 S C -0.399 174.256 174.600 0.091 0.000 1.044 21 S CA 2.444 60.664 58.200 0.034 0.000 1.050 21 S CB -1.570 61.646 63.200 0.026 0.000 0.901 21 S HN 0.884 nan 8.310 nan 0.000 0.447 22 P HA -0.058 nan 4.420 nan 0.000 0.216 22 P C 1.552 178.946 177.300 0.156 0.000 1.153 22 P CA 0.837 64.132 63.100 0.325 0.000 0.858 22 P CB -0.145 31.687 31.700 0.220 0.000 0.789 23 V N -0.773 119.171 119.914 0.049 0.000 2.358 23 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 23 V C 2.441 178.409 176.094 -0.209 0.000 1.047 23 V CA 1.529 63.788 62.300 -0.068 0.000 1.035 23 V CB -1.245 30.500 31.823 -0.130 0.000 0.658 23 V HN 0.068 nan 8.190 nan 0.000 0.452 24 L N -0.470 120.652 121.223 -0.169 0.000 2.083 24 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 24 L C 2.458 179.285 176.870 -0.072 0.000 1.083 24 L CA 1.052 55.776 54.840 -0.194 0.000 0.752 24 L CB -0.618 41.362 42.059 -0.132 0.000 0.899 24 L HN 0.201 nan 8.230 nan 0.000 0.433 25 V N -0.228 119.682 119.914 -0.007 0.000 2.307 25 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 25 V C 2.357 178.509 176.094 0.095 0.000 1.045 25 V CA 1.715 64.037 62.300 0.037 0.000 1.024 25 V CB -0.441 31.430 31.823 0.079 0.000 0.651 25 V HN 0.449 nan 8.190 nan 0.000 0.449 26 E N -0.720 119.556 120.200 0.127 0.000 2.085 26 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 26 E C 2.138 178.859 176.600 0.201 0.000 0.994 26 E CA 1.664 58.159 56.400 0.158 0.000 0.801 26 E CB -0.253 29.552 29.700 0.174 0.000 0.743 26 E HN 0.738 nan 8.360 nan 0.000 0.453 27 H N -0.333 118.737 119.070 0.000 0.000 2.353 27 H HA -0.060 4.495 4.556 -0.001 0.000 0.300 27 H C 2.239 177.577 175.328 0.016 0.000 1.090 27 H CA 1.258 57.303 56.048 -0.005 0.000 1.327 27 H CB 0.135 29.870 29.762 -0.044 0.000 1.383 27 H HN 0.125 nan 8.280 nan 0.000 0.508 28 T N 1.361 116.001 114.554 0.142 0.000 2.746 28 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 28 T C 2.283 177.041 174.700 0.096 0.000 1.039 28 T CA 0.910 63.082 62.100 0.120 0.000 1.142 28 T CB -0.286 68.644 68.868 0.103 0.000 0.866 28 T HN 0.189 nan 8.240 nan 0.000 0.444 29 L N 0.133 121.404 121.223 0.080 0.000 2.027 29 L HA -0.036 4.304 4.340 -0.001 0.000 0.206 29 L C 2.468 179.372 176.870 0.056 0.000 1.074 29 L CA 0.713 55.589 54.840 0.060 0.000 0.745 29 L CB -0.599 41.497 42.059 0.062 0.000 0.898 29 L HN 0.185 nan 8.230 nan 0.000 0.433 30 L N 0.096 121.355 121.223 0.060 0.000 2.079 30 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 30 L C 2.458 179.349 176.870 0.034 0.000 1.081 30 L CA 1.768 56.629 54.840 0.036 0.000 0.752 30 L CB -0.516 41.549 42.059 0.010 0.000 0.896 30 L HN 0.115 nan 8.230 nan 0.000 0.433 31 R N -0.818 119.716 120.500 0.055 0.000 2.310 31 R HA 0.222 4.561 4.340 -0.001 0.000 0.202 31 R C 1.006 177.346 176.300 0.067 0.000 0.933 31 R CA 0.575 56.712 56.100 0.063 0.000 1.054 31 R CB -0.186 30.172 30.300 0.098 0.000 0.985 31 R HN 0.446 nan 8.270 nan 0.000 0.489 32 G N 1.728 110.564 108.800 0.060 0.000 2.273 32 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.280 32 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.280 32 G C 0.185 175.132 174.900 0.078 0.000 1.047 32 G CA 0.398 45.530 45.100 0.054 0.000 0.869 32 G HN 0.481 nan 8.290 nan 0.000 0.502 33 E N -0.732 119.531 120.200 0.105 0.000 2.501 33 E HA 0.453 4.802 4.350 -0.001 0.000 0.201 33 E C 1.167 177.798 176.600 0.051 0.000 1.016 33 E CA 0.383 56.878 56.400 0.158 0.000 0.920 33 E CB 0.747 30.626 29.700 0.299 0.000 1.023 33 E HN 0.881 nan 8.360 nan 0.000 0.474 34 G N 0.792 109.588 108.800 -0.007 0.000 2.356 34 G HA2 0.431 4.391 3.960 -0.001 0.000 0.294 34 G HA3 0.431 4.391 3.960 -0.001 0.000 0.294 34 G C -1.981 172.885 174.900 -0.057 0.000 1.423 34 G CA -0.960 44.083 45.100 -0.096 0.000 0.806 34 G HN 0.046 nan 8.290 nan 0.000 0.527 35 L N -1.938 119.238 121.223 -0.078 0.000 2.359 35 L HA 0.889 5.229 4.340 -0.001 0.000 0.256 35 L C -0.689 176.156 176.870 -0.042 0.000 1.026 35 L CA -1.275 53.539 54.840 -0.043 0.000 0.828 35 L CB 1.436 43.470 42.059 -0.041 0.000 1.406 35 L HN 0.519 nan 8.230 nan 0.000 0.413 36 L N 1.951 123.170 121.223 -0.007 0.000 2.292 36 L HA 0.830 5.169 4.340 -0.001 0.000 0.284 36 L C 0.535 177.410 176.870 0.008 0.000 1.065 36 L CA -0.476 54.373 54.840 0.016 0.000 0.806 36 L CB 1.363 43.458 42.059 0.059 0.000 1.175 36 L HN 1.001 nan 8.230 nan 0.000 0.431 37 A N 1.842 124.667 122.820 0.009 0.000 2.248 37 A HA 0.361 4.681 4.320 -0.001 0.000 0.316 37 A C -0.544 177.080 177.584 0.068 0.000 1.101 37 A CA -0.526 51.520 52.037 0.015 0.000 0.875 37 A CB 0.349 19.336 19.000 -0.022 0.000 1.207 37 A HN 0.774 nan 8.150 nan 0.000 0.504 38 H N -0.058 118.985 119.070 -0.046 0.000 3.094 38 H HA 0.105 4.661 4.556 -0.001 0.000 0.320 38 H C 0.572 175.885 175.328 -0.026 0.000 1.000 38 H CA 2.051 58.034 56.048 -0.109 0.000 1.413 38 H CB -0.218 29.448 29.762 -0.161 0.000 1.405 38 H HN 0.756 nan 8.280 nan 0.000 0.586 39 H N 2.458 121.335 119.070 -0.322 0.000 3.642 39 H HA -0.179 4.377 4.556 -0.001 0.000 0.185 39 H C 1.513 176.809 175.328 -0.053 0.000 0.992 39 H CA 1.584 57.480 56.048 -0.254 0.000 1.216 39 H CB -1.465 28.114 29.762 -0.305 0.000 1.055 39 H HN 1.042 nan 8.280 nan 0.000 0.351 40 G N -1.613 107.261 108.800 0.123 0.000 2.213 40 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.226 40 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.226 40 G C -1.939 173.064 174.900 0.171 0.000 0.992 40 G CA -0.074 45.150 45.100 0.206 0.000 0.632 40 G HN 0.554 nan 8.290 nan 0.000 0.511 41 P HA 0.465 nan 4.420 nan 0.000 0.272 41 P C -0.404 176.881 177.300 -0.025 0.000 1.230 41 P CA -0.278 62.840 63.100 0.029 0.000 0.788 41 P CB 1.467 33.199 31.700 0.054 0.000 0.949 42 L N 3.239 124.409 121.223 -0.088 0.000 2.264 42 L HA 0.278 4.617 4.340 -0.001 0.000 0.289 42 L C -0.690 176.067 176.870 -0.189 0.000 1.044 42 L CA -0.468 54.293 54.840 -0.131 0.000 0.807 42 L CB 0.878 42.839 42.059 -0.164 0.000 1.192 42 L HN 0.040 nan 8.230 nan 0.000 0.425 43 V N 6.348 126.148 119.914 -0.190 0.000 2.407 43 V HA 0.595 4.714 4.120 -0.001 0.000 0.278 43 V C -0.008 175.897 176.094 -0.314 0.000 1.037 43 V CA -0.289 61.871 62.300 -0.232 0.000 0.900 43 V CB 1.470 33.187 31.823 -0.177 0.000 0.983 43 V HN 0.681 nan 8.190 nan 0.000 0.459 44 V N 1.292 120.948 119.914 -0.430 0.000 3.074 44 V HA 0.775 4.894 4.120 -0.001 0.000 0.314 44 V C -1.025 174.890 176.094 -0.298 0.000 1.117 44 V CA -0.773 61.212 62.300 -0.525 0.000 1.014 44 V CB 2.380 33.436 31.823 -1.278 0.000 1.057 44 V HN 0.762 nan 8.190 nan 0.000 0.438 45 D N 0.883 121.194 120.400 -0.148 0.000 2.649 45 D HA 0.485 5.124 4.640 -0.001 0.000 0.249 45 D C 0.254 176.625 176.300 0.118 0.000 1.112 45 D CA 0.346 54.339 54.000 -0.013 0.000 0.850 45 D CB 2.602 43.405 40.800 0.004 0.000 1.399 45 D HN 0.993 nan 8.370 nan 0.000 0.503 46 T N -0.768 113.885 114.554 0.164 0.000 3.132 46 T HA 0.133 4.482 4.350 -0.001 0.000 0.274 46 T C 0.788 175.605 174.700 0.196 0.000 1.011 46 T CA -0.186 62.074 62.100 0.268 0.000 0.899 46 T CB -0.318 68.786 68.868 0.394 0.000 1.089 46 T HN 0.409 nan 8.240 nan 0.000 0.543 47 T N 1.740 116.358 114.554 0.106 0.000 2.939 47 T HA 0.186 4.535 4.350 -0.001 0.000 0.319 47 T C -0.779 173.926 174.700 0.007 0.000 1.082 47 T CA -0.705 61.411 62.100 0.026 0.000 1.133 47 T CB 0.565 69.433 68.868 0.000 0.000 1.019 47 T HN 0.093 nan 8.240 nan 0.000 0.548 48 P HA 0.026 nan 4.420 nan 0.000 0.231 48 P C -0.281 176.818 177.300 -0.336 0.000 1.168 48 P CA 0.367 63.294 63.100 -0.288 0.000 0.779 48 P CB -0.017 31.424 31.700 -0.432 0.000 0.844 49 Y N 1.806 122.129 120.300 0.040 0.000 2.616 49 Y HA 0.148 4.697 4.550 -0.001 0.000 0.350 49 Y C 1.778 177.681 175.900 0.006 0.000 1.119 49 Y CA 0.149 58.258 58.100 0.016 0.000 1.467 49 Y CB -0.266 38.225 38.460 0.052 0.000 1.287 49 Y HN -0.048 nan 8.280 nan 0.000 0.504 50 T N -1.677 112.878 114.554 0.002 0.000 3.105 50 T HA 0.509 4.859 4.350 -0.001 0.000 0.253 50 T C 0.751 175.183 174.700 -0.448 0.000 1.047 50 T CA 0.187 62.253 62.100 -0.056 0.000 0.944 50 T CB 0.057 68.912 68.868 -0.022 0.000 1.016 50 T HN 0.621 nan 8.240 nan 0.000 0.544 51 G N 0.258 108.654 108.800 -0.673 0.000 2.721 51 G HA2 0.596 4.556 3.960 -0.001 0.000 0.296 51 G HA3 0.596 4.556 3.960 -0.001 0.000 0.296 51 G C -1.211 173.264 174.900 -0.708 0.000 1.383 51 G CA -1.340 43.159 45.100 -1.002 0.000 0.788 51 G HN 0.237 nan 8.290 nan 0.000 0.500 52 R N -0.459 119.879 120.500 -0.271 0.000 2.738 52 R HA 0.418 4.757 4.340 -0.001 0.000 0.268 52 R C -0.343 175.974 176.300 0.028 0.000 1.062 52 R CA 0.133 56.275 56.100 0.070 0.000 1.158 52 R CB 0.667 31.096 30.300 0.214 0.000 1.046 52 R HN 0.303 nan 8.270 nan 0.000 0.493 53 S N 3.011 118.730 115.700 0.030 0.000 2.252 53 S HA 0.176 4.645 4.470 -0.001 0.000 0.180 53 S C -1.928 172.647 174.600 -0.042 0.000 1.534 53 S CA -1.186 57.012 58.200 -0.003 0.000 1.141 53 S CB 1.321 64.485 63.200 -0.061 0.000 1.122 53 S HN 0.490 nan 8.310 nan 0.000 0.475 54 P HA -0.141 nan 4.420 nan 0.000 0.216 54 P C 1.189 178.392 177.300 -0.163 0.000 1.150 54 P CA 1.087 64.134 63.100 -0.089 0.000 0.843 54 P CB 0.185 31.844 31.700 -0.069 0.000 0.787 55 K N -0.646 119.676 120.400 -0.129 0.000 2.525 55 K HA 0.019 4.338 4.320 -0.001 0.000 0.192 55 K C 0.427 176.878 176.600 -0.248 0.000 1.029 55 K CA 0.781 56.967 56.287 -0.168 0.000 1.029 55 K CB -0.259 32.205 32.500 -0.060 0.000 0.814 55 K HN 0.304 nan 8.250 nan 0.000 0.503 56 D N 0.425 120.688 120.400 -0.230 0.000 2.440 56 D HA 0.007 4.646 4.640 -0.001 0.000 0.216 56 D C -0.031 176.071 176.300 -0.330 0.000 1.150 56 D CA 0.045 53.959 54.000 -0.143 0.000 0.832 56 D CB 0.833 41.628 40.800 -0.007 0.000 0.992 56 D HN 0.032 nan 8.370 nan 0.000 0.502 57 K N 0.878 120.947 120.400 -0.552 0.000 2.185 57 K HA 0.430 4.749 4.320 -0.001 0.000 0.269 57 K C -1.218 174.970 176.600 -0.685 0.000 0.987 57 K CA -0.264 55.747 56.287 -0.460 0.000 0.865 57 K CB 0.937 33.286 32.500 -0.252 0.000 1.090 57 K HN -0.292 nan 8.250 nan 0.000 0.450 58 F N 1.751 121.535 119.950 -0.276 0.000 2.629 58 F HA 0.462 4.988 4.527 -0.001 0.000 0.316 58 F C -0.670 175.118 175.800 -0.021 0.000 1.081 58 F CA -1.082 56.868 58.000 -0.084 0.000 0.954 58 F CB 2.009 40.962 39.000 -0.079 0.000 1.337 58 F HN 0.030 nan 8.300 nan 0.000 0.474 59 V N 2.375 122.524 119.914 0.392 0.000 2.444 59 V HA 0.337 4.456 4.120 -0.001 0.000 0.294 59 V C -0.539 175.824 176.094 0.448 0.000 1.022 59 V CA -1.016 61.473 62.300 0.316 0.000 0.850 59 V CB 1.697 33.707 31.823 0.311 0.000 0.992 59 V HN 0.531 nan 8.190 nan 0.000 0.426 60 V N 5.179 125.222 119.914 0.215 0.000 2.540 60 V HA 0.093 4.212 4.120 -0.001 0.000 0.297 60 V C 0.950 177.205 176.094 0.268 0.000 1.024 60 V CA 0.024 62.429 62.300 0.176 0.000 1.105 60 V CB 0.297 32.032 31.823 -0.146 0.000 0.938 60 V HN 0.828 nan 8.190 nan 0.000 0.482 61 R N 4.223 124.812 120.500 0.148 0.000 2.441 61 R HA 0.197 4.536 4.340 -0.001 0.000 0.300 61 R C -0.085 176.253 176.300 0.063 0.000 1.284 61 R CA 0.013 56.128 56.100 0.025 0.000 1.069 61 R CB 0.003 30.067 30.300 -0.393 0.000 1.087 61 R HN 0.770 nan 8.270 nan 0.000 0.519 62 E N 4.067 124.362 120.200 0.159 0.000 2.179 62 E HA 0.175 4.525 4.350 -0.001 0.000 0.275 62 E C -1.858 174.815 176.600 0.121 0.000 0.945 62 E CA -2.236 54.225 56.400 0.102 0.000 0.792 62 E CB 1.880 31.633 29.700 0.089 0.000 1.125 62 E HN 0.311 nan 8.360 nan 0.000 0.397 63 P HA -0.232 nan 4.420 nan 0.000 0.217 63 P C 0.322 177.680 177.300 0.097 0.000 1.151 63 P CA 1.345 64.491 63.100 0.077 0.000 0.849 63 P CB 0.281 32.010 31.700 0.048 0.000 0.787 64 E N -1.217 119.042 120.200 0.099 0.000 2.285 64 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 64 E C 1.647 178.328 176.600 0.135 0.000 0.997 64 E CA 0.826 57.289 56.400 0.105 0.000 0.845 64 E CB -0.468 29.290 29.700 0.096 0.000 0.782 64 E HN 0.258 nan 8.360 nan 0.000 0.491 65 V N -2.103 117.909 119.914 0.164 0.000 3.578 65 V HA 0.165 4.284 4.120 -0.001 0.000 0.290 65 V C 1.832 178.065 176.094 0.232 0.000 1.376 65 V CA 0.303 62.707 62.300 0.173 0.000 1.083 65 V CB 0.494 32.395 31.823 0.130 0.000 0.911 65 V HN -0.043 nan 8.190 nan 0.000 0.433 66 E N 3.200 123.565 120.200 0.273 0.000 2.086 66 E HA -0.188 4.161 4.350 -0.001 0.000 0.205 66 E C 2.038 178.838 176.600 0.333 0.000 1.027 66 E CA 2.729 59.348 56.400 0.365 0.000 0.830 66 E CB -1.063 28.775 29.700 0.229 0.000 0.751 66 E HN 0.587 nan 8.360 nan 0.000 0.456 67 G N -0.688 108.234 108.800 0.203 0.000 2.511 67 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 67 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 67 G C 1.237 176.208 174.900 0.118 0.000 1.133 67 G CA 0.640 45.834 45.100 0.156 0.000 0.792 67 G HN 0.379 nan 8.290 nan 0.000 0.539 68 E N -0.245 120.018 120.200 0.106 0.000 2.190 68 E HA 0.076 4.426 4.350 -0.001 0.000 0.191 68 E C 0.366 176.979 176.600 0.023 0.000 0.978 68 E CA -0.030 56.414 56.400 0.073 0.000 0.839 68 E CB 0.289 30.069 29.700 0.134 0.000 0.787 68 E HN 0.244 nan 8.360 nan 0.000 0.473 69 I N 1.307 121.821 120.570 -0.093 0.000 2.496 69 I HA -0.006 4.163 4.170 -0.001 0.000 0.285 69 I C -0.206 175.630 176.117 -0.468 0.000 1.080 69 I CA -0.265 60.789 61.300 -0.409 0.000 1.404 69 I CB -0.067 37.356 38.000 -0.962 0.000 1.403 69 I HN 0.156 nan 8.210 nan 0.000 0.539 70 W N 8.553 129.590 121.300 -0.438 0.000 2.318 70 W HA 0.356 5.016 4.660 -0.001 0.000 0.362 70 W C -0.693 175.657 176.519 -0.282 0.000 0.978 70 W CA -1.396 55.810 57.345 -0.232 0.000 1.509 70 W CB 0.169 29.613 29.460 -0.026 0.000 1.437 70 W HN 0.415 nan 8.180 nan 0.000 0.361 71 W N 5.857 127.087 121.300 -0.118 0.000 2.210 71 W HA 0.426 5.085 4.660 -0.001 0.000 0.330 71 W C 0.952 177.184 176.519 -0.480 0.000 1.334 71 W CA 1.275 58.496 57.345 -0.206 0.000 1.227 71 W CB 0.540 29.950 29.460 -0.084 0.000 1.178 71 W HN 0.685 nan 8.180 nan 0.000 0.560 72 G N 0.960 109.680 108.800 -0.133 0.000 2.455 72 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.223 72 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.223 72 G C 0.156 174.943 174.900 -0.188 0.000 1.226 72 G CA -0.155 44.771 45.100 -0.290 0.000 0.948 72 G HN 0.322 nan 8.290 nan 0.000 0.478 73 E N -0.412 119.653 120.200 -0.225 0.000 2.065 73 E HA -0.134 4.215 4.350 -0.001 0.000 0.201 73 E C 2.531 179.055 176.600 -0.127 0.000 1.016 73 E CA 2.688 59.003 56.400 -0.142 0.000 0.818 73 E CB -0.365 29.260 29.700 -0.125 0.000 0.749 73 E HN 0.354 nan 8.360 nan 0.000 0.453 74 V N 0.857 120.690 119.914 -0.136 0.000 2.273 74 V HA -0.108 4.012 4.120 -0.001 0.000 0.242 74 V C 0.642 176.677 176.094 -0.097 0.000 1.035 74 V CA 1.468 63.702 62.300 -0.111 0.000 1.013 74 V CB -0.417 31.367 31.823 -0.065 0.000 0.652 74 V HN 0.238 nan 8.190 nan 0.000 0.452 75 N N 2.046 120.699 118.700 -0.078 0.000 2.558 75 N HA 0.235 4.974 4.740 -0.001 0.000 0.233 75 N C -0.475 175.158 175.510 0.204 0.000 1.038 75 N CA 0.069 53.114 53.050 -0.008 0.000 0.934 75 N CB 0.874 39.257 38.487 -0.173 0.000 1.175 75 N HN 0.574 nan 8.380 nan 0.000 0.512 76 Q N 2.677 122.586 119.800 0.182 0.000 2.294 76 Q HA 0.273 4.613 4.340 -0.001 0.000 0.257 76 Q C -2.091 174.268 176.000 0.598 0.000 0.955 76 Q CA -1.616 54.362 55.803 0.293 0.000 0.936 76 Q CB 1.328 30.055 28.738 -0.017 0.000 1.188 76 Q HN 0.350 nan 8.270 nan 0.000 0.420 77 P HA 0.098 nan 4.420 nan 0.000 0.275 77 P C -1.146 176.383 177.300 0.381 0.000 1.228 77 P CA -0.002 63.213 63.100 0.191 0.000 0.786 77 P CB 0.604 32.037 31.700 -0.444 0.000 0.927 78 F N 1.407 121.424 119.950 0.110 0.000 2.569 78 F HA 0.532 5.059 4.527 -0.001 0.000 0.312 78 F C -0.434 175.376 175.800 0.016 0.000 1.109 78 F CA -0.877 57.158 58.000 0.059 0.000 0.919 78 F CB 1.890 40.983 39.000 0.155 0.000 1.211 78 F HN 0.397 nan 8.300 nan 0.000 0.446 79 A N 7.405 130.007 122.820 -0.363 0.000 2.488 79 A HA 0.365 4.684 4.320 -0.001 0.000 0.249 79 A C -1.758 175.790 177.584 -0.061 0.000 1.083 79 A CA -0.985 50.921 52.037 -0.218 0.000 0.768 79 A CB -0.210 18.618 19.000 -0.286 0.000 1.017 79 A HN 0.609 nan 8.150 nan 0.000 0.496 80 P HA -0.189 nan 4.420 nan 0.000 0.217 80 P C 0.621 177.983 177.300 0.102 0.000 1.148 80 P CA 1.441 64.590 63.100 0.082 0.000 0.828 80 P CB 0.293 32.009 31.700 0.027 0.000 0.783 81 E N 0.530 120.735 120.200 0.008 0.000 2.047 81 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 81 E C 2.351 178.939 176.600 -0.021 0.000 0.987 81 E CA 1.566 57.961 56.400 -0.009 0.000 0.799 81 E CB -1.333 28.337 29.700 -0.051 0.000 0.752 81 E HN 0.205 nan 8.360 nan 0.000 0.449 82 A N 0.219 122.971 122.820 -0.114 0.000 1.930 82 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 82 A C 2.094 179.724 177.584 0.077 0.000 1.175 82 A CA 1.129 53.059 52.037 -0.179 0.000 0.627 82 A CB -0.770 17.839 19.000 -0.652 0.000 0.815 82 A HN 0.315 nan 8.150 nan 0.000 0.443 83 F N 0.921 120.945 119.950 0.124 0.000 2.102 83 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 83 F C 2.227 178.094 175.800 0.111 0.000 1.105 83 F CA 2.201 60.353 58.000 0.253 0.000 1.239 83 F CB -0.159 39.020 39.000 0.298 0.000 0.991 83 F HN 0.337 nan 8.300 nan 0.000 0.474 84 E N 0.747 121.058 120.200 0.186 0.000 2.077 84 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 84 E C 2.126 178.739 176.600 0.023 0.000 0.989 84 E CA 1.539 57.990 56.400 0.085 0.000 0.800 84 E CB -0.641 29.116 29.700 0.096 0.000 0.746 84 E HN 0.379 nan 8.360 nan 0.000 0.452 85 A N 0.546 123.364 122.820 -0.003 0.000 1.902 85 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 85 A C 2.216 179.759 177.584 -0.068 0.000 1.181 85 A CA 1.625 53.648 52.037 -0.024 0.000 0.623 85 A CB -0.852 18.129 19.000 -0.032 0.000 0.818 85 A HN 0.403 nan 8.150 nan 0.000 0.443 86 L N -1.716 119.420 121.223 -0.144 0.000 2.027 86 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 86 L C 2.282 178.953 176.870 -0.332 0.000 1.074 86 L CA 2.334 57.021 54.840 -0.254 0.000 0.745 86 L CB -1.047 40.751 42.059 -0.436 0.000 0.898 86 L HN 0.509 nan 8.230 nan 0.000 0.433 87 Y N -0.092 119.911 120.300 -0.495 0.000 2.165 87 Y HA -0.306 4.244 4.550 -0.001 0.000 0.286 87 Y C 2.532 178.277 175.900 -0.258 0.000 1.155 87 Y CA 2.109 59.934 58.100 -0.459 0.000 1.164 87 Y CB -0.078 38.086 38.460 -0.493 0.000 0.978 87 Y HN 0.320 nan 8.280 nan 0.000 0.513 88 Q N 0.337 120.125 119.800 -0.021 0.000 2.119 88 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 88 Q C 2.330 178.277 176.000 -0.088 0.000 0.972 88 Q CA 1.644 57.437 55.803 -0.018 0.000 0.847 88 Q CB -0.381 28.389 28.738 0.054 0.000 0.903 88 Q HN 0.565 nan 8.270 nan 0.000 0.433 89 R N -0.272 120.174 120.500 -0.090 0.000 2.096 89 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 89 R C 2.384 178.650 176.300 -0.055 0.000 1.127 89 R CA 1.161 57.267 56.100 0.010 0.000 0.968 89 R CB -0.225 30.152 30.300 0.128 0.000 0.861 89 R HN 0.059 nan 8.270 nan 0.000 0.440 90 V N 0.888 120.531 119.914 -0.451 0.000 2.307 90 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 90 V C 2.428 178.357 176.094 -0.275 0.000 1.045 90 V CA 1.860 63.776 62.300 -0.639 0.000 1.024 90 V CB -0.397 30.889 31.823 -0.894 0.000 0.651 90 V HN 0.275 nan 8.190 nan 0.000 0.449 91 V N -1.604 118.079 119.914 -0.386 0.000 2.515 91 V HA -0.275 3.845 4.120 -0.001 0.000 0.250 91 V C 2.134 178.179 176.094 -0.080 0.000 1.058 91 V CA 1.803 63.943 62.300 -0.266 0.000 1.064 91 V CB -1.027 30.589 31.823 -0.344 0.000 0.675 91 V HN 0.545 nan 8.190 nan 0.000 0.461 92 Q N -0.544 119.244 119.800 -0.020 0.000 2.079 92 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 92 Q C 2.162 178.217 176.000 0.091 0.000 0.974 92 Q CA 2.095 57.929 55.803 0.053 0.000 0.840 92 Q CB -0.419 28.362 28.738 0.072 0.000 0.898 92 Q HN 0.841 nan 8.270 nan 0.000 0.430 93 Y N 1.241 121.563 120.300 0.036 0.000 2.145 93 Y HA -0.210 4.340 4.550 -0.001 0.000 0.286 93 Y C 1.767 177.696 175.900 0.050 0.000 1.145 93 Y CA 1.383 59.543 58.100 0.099 0.000 1.148 93 Y CB -0.260 38.371 38.460 0.286 0.000 0.981 93 Y HN -0.009 nan 8.280 nan 0.000 0.507 94 L N -0.512 120.667 121.223 -0.075 0.000 2.083 94 L HA -0.241 4.098 4.340 -0.001 0.000 0.209 94 L C 2.467 179.240 176.870 -0.162 0.000 1.083 94 L CA 1.527 56.262 54.840 -0.175 0.000 0.752 94 L CB -0.714 41.306 42.059 -0.064 0.000 0.899 94 L HN 0.184 nan 8.230 nan 0.000 0.433 95 S N -0.502 115.139 115.700 -0.098 0.000 2.419 95 S HA -0.138 4.331 4.470 -0.001 0.000 0.235 95 S C 1.571 176.127 174.600 -0.074 0.000 1.019 95 S CA 0.995 59.160 58.200 -0.058 0.000 0.982 95 S CB -0.183 63.023 63.200 0.009 0.000 0.789 95 S HN 0.407 nan 8.310 nan 0.000 0.490 96 E N 1.090 121.218 120.200 -0.120 0.000 2.502 96 E HA 0.046 4.396 4.350 -0.001 0.000 0.194 96 E C 0.845 177.368 176.600 -0.129 0.000 1.062 96 E CA 0.179 56.512 56.400 -0.112 0.000 0.867 96 E CB -0.002 29.631 29.700 -0.111 0.000 0.888 96 E HN 0.663 nan 8.360 nan 0.000 0.510 97 R N -0.485 119.927 120.500 -0.147 0.000 2.781 97 R HA 0.359 4.699 4.340 -0.001 0.000 0.269 97 R C -1.014 175.251 176.300 -0.057 0.000 1.025 97 R CA -0.829 55.211 56.100 -0.101 0.000 0.914 97 R CB 0.577 30.795 30.300 -0.138 0.000 1.236 97 R HN -0.341 nan 8.270 nan 0.000 0.465 98 D N 0.987 121.391 120.400 0.006 0.000 2.506 98 D HA 0.201 4.841 4.640 -0.001 0.000 0.234 98 D C -0.235 176.075 176.300 0.016 0.000 1.143 98 D CA 0.528 54.541 54.000 0.021 0.000 0.871 98 D CB 0.565 41.480 40.800 0.192 0.000 1.190 98 D HN 0.277 nan 8.370 nan 0.000 0.459 99 L N 1.700 122.843 121.223 -0.134 0.000 2.354 99 L HA 0.453 4.792 4.340 -0.001 0.000 0.264 99 L C -1.014 175.686 176.870 -0.282 0.000 1.008 99 L CA -1.035 53.747 54.840 -0.097 0.000 0.819 99 L CB 1.437 43.412 42.059 -0.139 0.000 1.339 99 L HN 0.278 nan 8.230 nan 0.000 0.420 100 Y N 0.784 121.089 120.300 0.009 0.000 2.376 100 Y HA 0.628 5.178 4.550 -0.001 0.000 0.340 100 Y C -0.301 175.492 175.900 -0.179 0.000 0.965 100 Y CA -0.898 57.195 58.100 -0.012 0.000 1.078 100 Y CB 2.198 40.688 38.460 0.051 0.000 1.193 100 Y HN 0.077 nan 8.280 nan 0.000 0.452 101 V N 3.623 123.404 119.914 -0.221 0.000 2.604 101 V HA 0.518 4.638 4.120 -0.001 0.000 0.305 101 V C -0.746 175.254 176.094 -0.158 0.000 1.043 101 V CA -0.962 61.124 62.300 -0.356 0.000 0.888 101 V CB 1.879 33.093 31.823 -1.014 0.000 0.995 101 V HN 0.599 nan 8.190 nan 0.000 0.429 102 Q N 2.189 121.924 119.800 -0.110 0.000 2.292 102 Q HA 0.422 4.761 4.340 -0.001 0.000 0.270 102 Q C -1.659 174.242 176.000 -0.164 0.000 1.024 102 Q CA -0.571 55.187 55.803 -0.075 0.000 0.768 102 Q CB 2.656 31.382 28.738 -0.019 0.000 1.250 102 Q HN 0.691 nan 8.270 nan 0.000 0.447 103 D N 3.598 123.813 120.400 -0.308 0.000 2.317 103 D HA 0.523 5.162 4.640 -0.001 0.000 0.234 103 D C -0.022 175.922 176.300 -0.593 0.000 1.112 103 D CA 0.035 53.556 54.000 -0.798 0.000 0.840 103 D CB 1.075 40.967 40.800 -1.514 0.000 1.078 103 D HN 0.328 nan 8.370 nan 0.000 0.486 104 L N 1.461 122.470 121.223 -0.357 0.000 2.251 104 L HA 0.545 4.884 4.340 -0.001 0.000 0.244 104 L C -1.142 175.626 176.870 -0.170 0.000 1.095 104 L CA -1.089 53.675 54.840 -0.127 0.000 0.910 104 L CB 1.337 43.417 42.059 0.036 0.000 1.516 104 L HN 0.185 nan 8.230 nan 0.000 0.429 105 Y N -0.165 120.275 120.300 0.234 0.000 2.477 105 Y HA 0.713 5.263 4.550 -0.001 0.000 0.347 105 Y C -0.164 175.847 175.900 0.185 0.000 0.981 105 Y CA -0.873 57.354 58.100 0.212 0.000 1.033 105 Y CB 2.242 40.890 38.460 0.314 0.000 1.245 105 Y HN 0.478 nan 8.280 nan 0.000 0.455 106 A N 1.891 124.868 122.820 0.262 0.000 2.287 106 A HA 0.774 5.094 4.320 -0.001 0.000 0.317 106 A C 0.037 177.777 177.584 0.259 0.000 1.220 106 A CA -0.155 52.012 52.037 0.216 0.000 0.835 106 A CB 0.240 19.233 19.000 -0.011 0.000 1.180 106 A HN 1.511 nan 8.150 nan 0.000 0.500 107 G N 0.669 109.708 108.800 0.398 0.000 3.373 107 G HA2 0.353 4.312 3.960 -0.001 0.000 0.685 107 G HA3 0.353 4.312 3.960 -0.001 0.000 0.685 107 G C 0.419 175.590 174.900 0.452 0.000 1.166 107 G CA -0.146 45.268 45.100 0.523 0.000 1.063 107 G HN 1.952 nan 8.290 nan 0.000 0.481 108 A N 1.704 124.826 122.820 0.502 0.000 2.119 108 A HA 0.304 4.623 4.320 -0.001 0.000 0.216 108 A C 1.152 178.884 177.584 0.247 0.000 1.152 108 A CA 1.509 53.751 52.037 0.341 0.000 0.708 108 A CB 0.138 19.293 19.000 0.259 0.000 0.805 108 A HN 0.817 nan 8.150 nan 0.000 0.460 109 D N -0.288 120.091 120.400 -0.036 0.000 2.339 109 D HA 0.200 4.840 4.640 -0.001 0.000 0.241 109 D C 1.222 177.467 176.300 -0.091 0.000 1.183 109 D CA -0.320 53.582 54.000 -0.163 0.000 0.859 109 D CB 0.922 41.362 40.800 -0.599 0.000 1.067 109 D HN 0.126 nan 8.370 nan 0.000 0.484 110 R N 4.120 124.655 120.500 0.059 0.000 2.153 110 R HA -0.211 4.128 4.340 -0.001 0.000 0.252 110 R C 1.988 178.124 176.300 -0.274 0.000 1.158 110 R CA 1.941 57.964 56.100 -0.129 0.000 0.975 110 R CB -0.217 30.074 30.300 -0.016 0.000 0.871 110 R HN 0.484 nan 8.270 nan 0.000 0.450 111 R N -1.472 118.870 120.500 -0.264 0.000 2.148 111 R HA -0.143 4.196 4.340 -0.001 0.000 0.227 111 R C 0.761 176.660 176.300 -0.668 0.000 1.103 111 R CA 1.639 57.459 56.100 -0.467 0.000 0.983 111 R CB -0.014 29.956 30.300 -0.550 0.000 0.874 111 R HN 0.413 nan 8.270 nan 0.000 0.451 112 Y N 0.280 120.443 120.300 -0.228 0.000 2.500 112 Y HA 0.213 4.763 4.550 -0.001 0.000 0.246 112 Y C -0.032 175.790 175.900 -0.130 0.000 1.146 112 Y CA -0.764 57.242 58.100 -0.156 0.000 1.230 112 Y CB 0.283 38.671 38.460 -0.120 0.000 1.214 112 Y HN -0.023 nan 8.280 nan 0.000 0.526 113 R N 1.170 121.614 120.500 -0.093 0.000 2.697 113 R HA 0.160 4.500 4.340 -0.001 0.000 0.265 113 R C -0.772 175.557 176.300 0.049 0.000 1.009 113 R CA -0.218 55.856 56.100 -0.043 0.000 1.099 113 R CB 0.439 30.526 30.300 -0.356 0.000 0.965 113 R HN 0.169 nan 8.270 nan 0.000 0.428 114 L N 2.337 123.651 121.223 0.151 0.000 2.325 114 L HA 0.484 4.823 4.340 -0.001 0.000 0.281 114 L C -0.701 176.283 176.870 0.191 0.000 1.004 114 L CA -0.455 54.462 54.840 0.128 0.000 0.823 114 L CB 1.652 43.741 42.059 0.051 0.000 1.236 114 L HN 0.896 nan 8.230 nan 0.000 0.415 115 A N 5.285 128.156 122.820 0.085 0.000 2.404 115 A HA 0.593 4.913 4.320 -0.001 0.000 0.273 115 A C -0.646 176.929 177.584 -0.015 0.000 1.144 115 A CA -0.269 51.654 52.037 -0.189 0.000 0.806 115 A CB 0.060 18.662 19.000 -0.663 0.000 1.080 115 A HN 0.575 nan 8.150 nan 0.000 0.509 116 V N 4.077 124.035 119.914 0.074 0.000 2.444 116 V HA 0.448 4.567 4.120 -0.001 0.000 0.294 116 V C 0.278 176.440 176.094 0.115 0.000 1.022 116 V CA -0.621 61.709 62.300 0.050 0.000 0.850 116 V CB 1.499 33.201 31.823 -0.203 0.000 0.992 116 V HN 0.965 nan 8.190 nan 0.000 0.426 117 R N 4.007 124.603 120.500 0.160 0.000 2.229 117 R HA 0.686 5.025 4.340 -0.001 0.000 0.332 117 R C -1.458 174.860 176.300 0.031 0.000 0.989 117 R CA -0.322 55.843 56.100 0.109 0.000 0.842 117 R CB 1.498 31.921 30.300 0.205 0.000 1.119 117 R HN 0.531 nan 8.270 nan 0.000 0.456 118 V N 5.736 125.636 119.914 -0.024 0.000 2.398 118 V HA 0.353 4.472 4.120 -0.001 0.000 0.286 118 V C -0.450 175.620 176.094 -0.040 0.000 1.026 118 V CA -0.686 61.605 62.300 -0.015 0.000 0.868 118 V CB 1.722 33.542 31.823 -0.004 0.000 0.982 118 V HN 0.526 nan 8.190 nan 0.000 0.443 119 V N 4.191 124.095 119.914 -0.017 0.000 2.444 119 V HA 0.688 4.808 4.120 -0.001 0.000 0.294 119 V C -0.004 176.112 176.094 0.035 0.000 1.022 119 V CA -0.190 62.086 62.300 -0.040 0.000 0.850 119 V CB 1.755 33.541 31.823 -0.061 0.000 0.992 119 V HN 0.950 nan 8.190 nan 0.000 0.426 120 T N 1.987 116.587 114.554 0.077 0.000 2.900 120 T HA 0.372 4.722 4.350 -0.001 0.000 0.303 120 T C 0.657 175.487 174.700 0.218 0.000 1.142 120 T CA -0.178 62.016 62.100 0.156 0.000 1.007 120 T CB 2.150 71.127 68.868 0.181 0.000 1.156 120 T HN 0.887 nan 8.240 nan 0.000 0.490 121 E N 1.110 121.435 120.200 0.208 0.000 2.442 121 E HA 0.190 4.540 4.350 -0.001 0.000 0.195 121 E C 0.499 177.302 176.600 0.338 0.000 1.030 121 E CA -0.148 56.419 56.400 0.279 0.000 0.869 121 E CB 0.303 30.156 29.700 0.255 0.000 0.857 121 E HN 0.244 nan 8.360 nan 0.000 0.505 122 S N 1.374 117.200 115.700 0.210 0.000 2.438 122 S HA 0.250 4.719 4.470 -0.001 0.000 0.316 122 S C -1.992 172.504 174.600 -0.173 0.000 1.084 122 S CA -2.059 56.204 58.200 0.105 0.000 1.107 122 S CB 1.314 64.591 63.200 0.129 0.000 0.981 122 S HN -0.161 nan 8.310 nan 0.000 0.466 123 P HA -0.103 nan 4.420 nan 0.000 0.215 123 P C 1.609 178.772 177.300 -0.229 0.000 1.157 123 P CA 1.197 63.871 63.100 -0.709 0.000 0.874 123 P CB -0.166 31.218 31.700 -0.526 0.000 0.790 124 W N -0.632 120.559 121.300 -0.183 0.000 2.425 124 W HA -0.114 4.546 4.660 -0.001 0.000 0.277 124 W C 1.114 177.516 176.519 -0.194 0.000 1.231 124 W CA 0.780 58.013 57.345 -0.187 0.000 1.248 124 W CB -1.686 27.656 29.460 -0.196 0.000 1.117 124 W HN 0.140 nan 8.180 nan 0.000 0.568 125 H N 1.324 120.083 119.070 -0.518 0.000 2.462 125 H HA 0.073 4.628 4.556 -0.001 0.000 0.292 125 H C 2.651 177.863 175.328 -0.192 0.000 1.049 125 H CA 2.273 57.982 56.048 -0.565 0.000 1.334 125 H CB -0.284 29.034 29.762 -0.741 0.000 1.404 125 H HN 0.209 nan 8.280 nan 0.000 0.544 126 A N 0.570 123.355 122.820 -0.057 0.000 1.929 126 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 126 A C 2.138 179.720 177.584 -0.003 0.000 1.176 126 A CA 1.086 53.112 52.037 -0.017 0.000 0.628 126 A CB -0.510 18.475 19.000 -0.024 0.000 0.816 126 A HN 0.343 nan 8.150 nan 0.000 0.444 127 L N -1.350 119.873 121.223 -0.001 0.000 2.056 127 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 127 L C 2.146 179.023 176.870 0.010 0.000 1.078 127 L CA 2.082 56.923 54.840 0.003 0.000 0.749 127 L CB -0.858 41.210 42.059 0.015 0.000 0.901 127 L HN 0.452 nan 8.230 nan 0.000 0.433 128 F N 0.387 120.300 119.950 -0.060 0.000 2.095 128 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 128 F C 2.290 177.979 175.800 -0.185 0.000 1.104 128 F CA 1.963 59.897 58.000 -0.110 0.000 1.232 128 F CB -0.473 38.453 39.000 -0.123 0.000 0.987 128 F HN 0.143 nan 8.300 nan 0.000 0.475 129 A N 0.525 123.274 122.820 -0.118 0.000 1.902 129 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 129 A C 2.345 179.860 177.584 -0.116 0.000 1.181 129 A CA 1.749 53.730 52.037 -0.094 0.000 0.623 129 A CB -0.917 18.181 19.000 0.163 0.000 0.818 129 A HN 0.506 nan 8.150 nan 0.000 0.443 130 R N -0.447 120.001 120.500 -0.088 0.000 2.096 130 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 130 R C 1.759 177.967 176.300 -0.153 0.000 1.127 130 R CA 1.701 57.764 56.100 -0.063 0.000 0.968 130 R CB -0.228 30.049 30.300 -0.038 0.000 0.861 130 R HN 0.535 nan 8.270 nan 0.000 0.440 131 N N 0.300 118.833 118.700 -0.278 0.000 2.135 131 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 131 N C 1.604 176.824 175.510 -0.483 0.000 1.027 131 N CA 1.305 54.150 53.050 -0.343 0.000 0.849 131 N CB -0.246 38.023 38.487 -0.364 0.000 1.002 131 N HN 0.147 nan 8.380 nan 0.000 0.425 132 M N -0.380 118.723 119.600 -0.828 0.000 2.117 132 M HA 0.037 4.516 4.480 -0.001 0.000 0.262 132 M C 0.099 175.851 176.300 -0.913 0.000 1.065 132 M CA 1.285 55.925 55.300 -1.100 0.000 1.114 132 M CB -0.063 31.426 32.600 -1.850 0.000 1.361 132 M HN -0.034 nan 8.290 nan 0.000 0.408 133 F N -1.246 118.576 119.950 -0.212 0.000 2.476 133 F HA 0.473 4.999 4.527 -0.001 0.000 0.358 133 F C 0.040 175.841 175.800 0.002 0.000 1.091 133 F CA -1.194 56.766 58.000 -0.067 0.000 1.131 133 F CB 0.272 39.256 39.000 -0.026 0.000 1.653 133 F HN -0.357 nan 8.300 nan 0.000 0.518 134 I N 1.647 122.433 120.570 0.359 0.000 2.362 134 I HA 0.247 4.416 4.170 -0.001 0.000 0.289 134 I C -0.784 175.541 176.117 0.347 0.000 0.994 134 I CA -0.437 61.038 61.300 0.290 0.000 1.158 134 I CB 1.258 39.466 38.000 0.347 0.000 1.315 134 I HN 0.204 nan 8.210 nan 0.000 0.451 135 L N 8.061 129.417 121.223 0.222 0.000 2.456 135 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 135 L C -1.318 175.774 176.870 0.371 0.000 1.189 135 L CA -1.172 53.803 54.840 0.225 0.000 0.846 135 L CB 0.482 42.616 42.059 0.124 0.000 1.111 135 L HN 0.372 nan 8.230 nan 0.000 0.475 136 P HA -0.211 nan 4.420 nan 0.000 0.216 136 P C 1.253 178.797 177.300 0.406 0.000 1.153 136 P CA 1.308 64.767 63.100 0.599 0.000 0.858 136 P CB -0.025 31.939 31.700 0.439 0.000 0.789 137 R N -0.420 120.223 120.500 0.238 0.000 2.249 137 R HA -0.093 4.246 4.340 -0.001 0.000 0.230 137 R C 1.742 178.098 176.300 0.094 0.000 1.121 137 R CA 1.077 57.268 56.100 0.151 0.000 0.997 137 R CB -0.702 29.660 30.300 0.103 0.000 0.867 137 R HN 0.083 nan 8.270 nan 0.000 0.465 138 R N 0.205 120.734 120.500 0.049 0.000 2.189 138 R HA -0.031 4.308 4.340 -0.001 0.000 0.223 138 R C 1.161 177.285 176.300 -0.293 0.000 1.092 138 R CA 0.959 56.963 56.100 -0.159 0.000 0.989 138 R CB -0.273 29.849 30.300 -0.296 0.000 0.876 138 R HN 0.350 nan 8.270 nan 0.000 0.457 139 F N -0.523 119.440 119.950 0.021 0.000 2.727 139 F HA 0.314 4.841 4.527 -0.001 0.000 0.302 139 F C 1.191 176.990 175.800 -0.002 0.000 1.097 139 F CA 0.411 58.396 58.000 -0.024 0.000 1.330 139 F CB 0.671 39.606 39.000 -0.109 0.000 1.084 139 F HN 0.072 nan 8.300 nan 0.000 0.578 140 G N 0.265 109.159 108.800 0.155 0.000 2.357 140 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.643 140 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.643 140 G C -0.173 174.795 174.900 0.113 0.000 1.358 140 G CA -0.810 44.355 45.100 0.110 0.000 0.986 140 G HN -0.038 nan 8.290 nan 0.000 0.620 141 N N 0.259 119.008 118.700 0.083 0.000 2.467 141 N HA -0.009 4.730 4.740 -0.001 0.000 0.184 141 N C 1.590 177.146 175.510 0.077 0.000 1.106 141 N CA 1.418 54.514 53.050 0.078 0.000 0.892 141 N CB 0.011 38.532 38.487 0.057 0.000 0.969 141 N HN 0.748 nan 8.380 nan 0.000 0.454 142 D N 1.351 121.796 120.400 0.076 0.000 2.240 142 D HA -0.183 4.456 4.640 -0.001 0.000 0.204 142 D C 0.104 176.448 176.300 0.073 0.000 1.018 142 D CA 0.988 55.026 54.000 0.064 0.000 0.887 142 D CB -0.879 39.955 40.800 0.055 0.000 1.087 142 D HN -0.011 nan 8.370 nan 0.000 0.464 143 D N 1.322 121.777 120.400 0.091 0.000 2.563 143 D HA 0.068 4.708 4.640 -0.001 0.000 0.229 143 D C 0.098 176.469 176.300 0.118 0.000 1.159 143 D CA 0.509 54.575 54.000 0.110 0.000 0.869 143 D CB 0.242 41.140 40.800 0.163 0.000 1.203 143 D HN 0.254 nan 8.370 nan 0.000 0.478 144 E N 0.122 120.386 120.200 0.106 0.000 2.280 144 E HA 0.247 4.597 4.350 -0.001 0.000 0.264 144 E C 0.966 177.638 176.600 0.121 0.000 1.064 144 E CA -0.722 55.732 56.400 0.090 0.000 0.900 144 E CB 0.842 30.576 29.700 0.057 0.000 1.123 144 E HN 0.069 nan 8.360 nan 0.000 0.418 145 V N 0.489 120.452 119.914 0.081 0.000 2.346 145 V HA -0.148 3.972 4.120 -0.001 0.000 0.244 145 V C 1.926 178.052 176.094 0.052 0.000 1.037 145 V CA 1.739 64.081 62.300 0.069 0.000 1.029 145 V CB -0.359 31.477 31.823 0.022 0.000 0.663 145 V HN 0.667 nan 8.190 nan 0.000 0.454 146 E N 1.010 121.208 120.200 -0.004 0.000 2.347 146 E HA -0.065 4.284 4.350 -0.001 0.000 0.196 146 E C 1.878 178.492 176.600 0.024 0.000 1.008 146 E CA 1.143 57.516 56.400 -0.045 0.000 0.852 146 E CB -0.253 29.400 29.700 -0.078 0.000 0.783 146 E HN 0.533 nan 8.360 nan 0.000 0.505 147 A N -0.126 122.733 122.820 0.066 0.000 2.208 147 A HA 0.079 4.398 4.320 -0.001 0.000 0.209 147 A C 0.602 178.254 177.584 0.114 0.000 1.161 147 A CA -0.363 51.716 52.037 0.070 0.000 0.782 147 A CB -0.655 18.379 19.000 0.056 0.000 0.816 147 A HN 0.364 nan 8.150 nan 0.000 0.477 148 F N 1.090 121.050 119.950 0.016 0.000 2.590 148 F HA 0.282 4.808 4.527 -0.001 0.000 0.389 148 F C -0.151 175.658 175.800 0.016 0.000 1.049 148 F CA 0.405 58.420 58.000 0.026 0.000 1.199 148 F CB 0.592 39.605 39.000 0.021 0.000 1.058 148 F HN -0.121 nan 8.300 nan 0.000 0.556 149 V N 8.841 128.484 119.914 -0.451 0.000 2.293 149 V HA 0.261 4.381 4.120 -0.001 0.000 0.275 149 V C -2.007 173.790 176.094 -0.494 0.000 1.021 149 V CA -1.807 60.309 62.300 -0.307 0.000 0.815 149 V CB 0.885 32.603 31.823 -0.176 0.000 1.025 149 V HN 0.654 nan 8.190 nan 0.000 0.448 150 P HA 0.141 nan 4.420 nan 0.000 0.264 150 P C 0.946 178.189 177.300 -0.095 0.000 1.193 150 P CA 0.312 63.331 63.100 -0.135 0.000 0.763 150 P CB 0.883 32.646 31.700 0.106 0.000 0.810 151 G N 1.178 109.952 108.800 -0.044 0.000 3.020 151 G HA2 0.214 4.173 3.960 -0.001 0.000 0.217 151 G HA3 0.214 4.173 3.960 -0.001 0.000 0.217 151 G C -0.359 174.644 174.900 0.172 0.000 1.144 151 G CA 0.266 45.394 45.100 0.047 0.000 0.760 151 G HN 0.434 nan 8.290 nan 0.000 0.548 152 F N -0.337 119.608 119.950 -0.008 0.000 2.690 152 F HA 0.452 4.978 4.527 -0.001 0.000 0.311 152 F C -1.054 174.752 175.800 0.009 0.000 1.111 152 F CA -0.591 57.411 58.000 0.003 0.000 1.003 152 F CB 1.932 40.930 39.000 -0.003 0.000 1.283 152 F HN -0.161 nan 8.300 nan 0.000 0.442 153 T N 3.391 118.015 114.554 0.116 0.000 2.861 153 T HA 0.651 5.000 4.350 -0.001 0.000 0.287 153 T C -1.361 173.438 174.700 0.166 0.000 1.003 153 T CA -0.650 61.523 62.100 0.123 0.000 0.977 153 T CB 2.015 70.926 68.868 0.072 0.000 0.996 153 T HN 0.282 nan 8.240 nan 0.000 0.448 154 V N 3.365 123.357 119.914 0.129 0.000 2.384 154 V HA 0.421 4.541 4.120 -0.001 0.000 0.287 154 V C -0.270 175.889 176.094 0.109 0.000 1.020 154 V CA -0.696 61.680 62.300 0.127 0.000 0.850 154 V CB 1.651 33.521 31.823 0.078 0.000 0.987 154 V HN 0.721 nan 8.190 nan 0.000 0.436 155 V N 5.152 125.144 119.914 0.130 0.000 2.311 155 V HA 0.340 4.460 4.120 -0.001 0.000 0.275 155 V C -0.032 176.109 176.094 0.078 0.000 1.022 155 V CA -0.498 61.849 62.300 0.079 0.000 0.830 155 V CB 0.848 32.706 31.823 0.059 0.000 1.012 155 V HN 0.860 nan 8.190 nan 0.000 0.452 156 H N 4.916 123.951 119.070 -0.057 0.000 2.638 156 H HA 0.646 5.201 4.556 -0.001 0.000 0.303 156 H C -0.394 174.874 175.328 -0.100 0.000 1.034 156 H CA -0.400 55.585 56.048 -0.105 0.000 1.225 156 H CB 1.613 31.292 29.762 -0.139 0.000 1.394 156 H HN 0.673 nan 8.280 nan 0.000 0.477 157 A N 7.897 130.505 122.820 -0.354 0.000 3.105 157 A HA 0.273 4.593 4.320 -0.001 0.000 0.336 157 A C -1.994 175.396 177.584 -0.324 0.000 1.042 157 A CA -1.261 50.660 52.037 -0.194 0.000 0.851 157 A CB 0.496 19.483 19.000 -0.022 0.000 1.068 157 A HN 0.579 nan 8.150 nan 0.000 0.477 158 P HA -0.204 nan 4.420 nan 0.000 0.219 158 P C 0.703 177.792 177.300 -0.352 0.000 1.146 158 P CA 1.470 64.203 63.100 -0.612 0.000 0.808 158 P CB -0.028 31.134 31.700 -0.897 0.000 0.779 159 Y N -2.045 118.239 120.300 -0.026 0.000 2.544 159 Y HA 0.116 4.665 4.550 -0.001 0.000 0.286 159 Y C 1.384 177.231 175.900 -0.087 0.000 1.141 159 Y CA -0.568 57.550 58.100 0.030 0.000 1.299 159 Y CB -0.428 38.123 38.460 0.151 0.000 1.030 159 Y HN -0.154 nan 8.280 nan 0.000 0.543 160 F N 2.402 122.194 119.950 -0.264 0.000 2.438 160 F HA 0.263 4.789 4.527 -0.001 0.000 0.356 160 F C -0.191 175.452 175.800 -0.261 0.000 1.099 160 F CA -0.811 56.877 58.000 -0.521 0.000 1.185 160 F CB 0.454 39.040 39.000 -0.690 0.000 1.115 160 F HN -0.071 nan 8.300 nan 0.000 0.526 161 Q N 5.359 124.915 119.800 -0.405 0.000 2.333 161 Q HA 0.611 4.951 4.340 -0.001 0.000 0.265 161 Q C -0.416 175.470 176.000 -0.190 0.000 0.989 161 Q CA -1.095 54.610 55.803 -0.163 0.000 0.842 161 Q CB 1.774 30.429 28.738 -0.139 0.000 1.262 161 Q HN 0.836 nan 8.270 nan 0.000 0.451 162 A N 2.269 125.136 122.820 0.078 0.000 2.366 162 A HA 0.430 4.750 4.320 -0.001 0.000 0.249 162 A C -0.284 177.306 177.584 0.009 0.000 1.084 162 A CA -0.325 51.777 52.037 0.108 0.000 0.794 162 A CB 0.640 19.708 19.000 0.114 0.000 1.034 162 A HN 0.526 nan 8.150 nan 0.000 0.491 163 V N 4.134 124.048 119.914 -0.000 0.000 2.349 163 V HA 0.214 4.333 4.120 -0.001 0.000 0.284 163 V C -1.729 174.374 176.094 0.015 0.000 1.014 163 V CA -0.913 61.381 62.300 -0.009 0.000 0.826 163 V CB 1.284 33.084 31.823 -0.039 0.000 1.009 163 V HN 0.802 nan 8.190 nan 0.000 0.431 164 P HA -0.274 nan 4.420 nan 0.000 0.218 164 P C 1.593 178.911 177.300 0.029 0.000 1.165 164 P CA 1.690 64.820 63.100 0.050 0.000 0.922 164 P CB 0.431 32.168 31.700 0.063 0.000 0.794 165 E N -0.928 119.282 120.200 0.016 0.000 2.204 165 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 165 E C 2.233 178.829 176.600 -0.006 0.000 0.990 165 E CA 0.853 57.255 56.400 0.004 0.000 0.821 165 E CB -0.141 29.560 29.700 0.002 0.000 0.750 165 E HN 0.041 nan 8.360 nan 0.000 0.477 166 R N -0.274 120.222 120.500 -0.007 0.000 2.105 166 R HA -0.041 4.299 4.340 -0.001 0.000 0.214 166 R C 0.850 177.140 176.300 -0.016 0.000 1.091 166 R CA 1.367 57.459 56.100 -0.013 0.000 1.007 166 R CB 0.320 30.611 30.300 -0.016 0.000 0.912 166 R HN 0.137 nan 8.270 nan 0.000 0.450 167 D N -1.175 119.220 120.400 -0.009 0.000 2.367 167 D HA 0.141 4.780 4.640 -0.001 0.000 0.207 167 D C 0.874 177.176 176.300 0.004 0.000 1.034 167 D CA 0.941 54.930 54.000 -0.017 0.000 0.861 167 D CB 0.945 41.727 40.800 -0.029 0.000 0.943 167 D HN 0.478 nan 8.370 nan 0.000 0.515 168 G N 1.630 110.436 108.800 0.010 0.000 2.143 168 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.249 168 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.249 168 G C 0.674 175.655 174.900 0.135 0.000 0.981 168 G CA 0.834 45.940 45.100 0.009 0.000 0.665 168 G HN 0.473 nan 8.290 nan 0.000 0.528 169 T N -3.035 111.603 114.554 0.139 0.000 2.824 169 T HA 0.611 4.960 4.350 -0.001 0.000 0.277 169 T C 1.302 176.132 174.700 0.217 0.000 0.975 169 T CA 0.239 62.444 62.100 0.176 0.000 0.966 169 T CB 1.918 70.864 68.868 0.129 0.000 1.054 169 T HN 0.246 nan 8.240 nan 0.000 0.533 170 R N -0.047 120.650 120.500 0.329 0.000 2.100 170 R HA 0.086 4.425 4.340 -0.001 0.000 0.220 170 R C 0.913 177.327 176.300 0.191 0.000 1.091 170 R CA 1.058 57.326 56.100 0.280 0.000 0.986 170 R CB -0.109 30.397 30.300 0.343 0.000 0.888 170 R HN 0.874 nan 8.270 nan 0.000 0.444 171 S N -1.554 114.261 115.700 0.193 0.000 2.973 171 S HA 0.056 4.525 4.470 -0.001 0.000 0.317 171 S C 0.505 175.182 174.600 0.129 0.000 1.196 171 S CA -0.634 57.652 58.200 0.144 0.000 0.894 171 S CB 0.971 64.258 63.200 0.145 0.000 1.292 171 S HN 0.306 nan 8.310 nan 0.000 0.614 172 E N -0.093 120.173 120.200 0.110 0.000 2.427 172 E HA 0.128 4.478 4.350 -0.001 0.000 0.196 172 E C -0.103 176.537 176.600 0.066 0.000 1.028 172 E CA 0.390 56.840 56.400 0.084 0.000 0.864 172 E CB -0.136 29.616 29.700 0.086 0.000 0.813 172 E HN 0.296 nan 8.360 nan 0.000 0.514 173 V N 1.571 121.502 119.914 0.028 0.000 2.481 173 V HA 0.397 4.516 4.120 -0.001 0.000 0.286 173 V C -0.828 175.343 176.094 0.130 0.000 1.042 173 V CA -0.535 61.731 62.300 -0.056 0.000 0.928 173 V CB 0.910 32.552 31.823 -0.301 0.000 0.986 173 V HN 0.256 nan 8.190 nan 0.000 0.462 174 F N 4.238 124.155 119.950 -0.056 0.000 2.605 174 F HA 0.680 5.207 4.527 -0.001 0.000 0.320 174 F C -1.122 174.670 175.800 -0.013 0.000 1.159 174 F CA -0.514 57.481 58.000 -0.009 0.000 0.999 174 F CB 1.810 40.759 39.000 -0.085 0.000 1.258 174 F HN 0.214 nan 8.300 nan 0.000 0.464 175 V N 5.404 124.913 119.914 -0.676 0.000 2.398 175 V HA 0.698 4.818 4.120 -0.001 0.000 0.282 175 V C -0.065 175.591 176.094 -0.730 0.000 1.014 175 V CA -0.438 61.586 62.300 -0.461 0.000 0.838 175 V CB 1.318 33.014 31.823 -0.212 0.000 1.018 175 V HN 0.996 nan 8.190 nan 0.000 0.432 176 G N 4.844 113.290 108.800 -0.590 0.000 2.461 176 G HA2 0.790 4.749 3.960 -0.001 0.000 0.323 176 G HA3 0.790 4.749 3.960 -0.001 0.000 0.323 176 G C -1.004 173.936 174.900 0.067 0.000 1.229 176 G CA -0.551 44.419 45.100 -0.217 0.000 0.941 176 G HN 0.566 nan 8.290 nan 0.000 0.477 177 I N 1.505 122.021 120.570 -0.091 0.000 2.362 177 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 177 I C 0.068 175.931 176.117 -0.424 0.000 0.994 177 I CA -0.656 60.498 61.300 -0.243 0.000 1.158 177 I CB 2.193 39.947 38.000 -0.410 0.000 1.315 177 I HN 0.432 nan 8.210 nan 0.000 0.451 178 S N 5.631 121.048 115.700 -0.471 0.000 2.594 178 S HA 0.422 4.891 4.470 -0.001 0.000 0.322 178 S C 0.590 174.982 174.600 -0.346 0.000 1.085 178 S CA -0.511 57.393 58.200 -0.493 0.000 1.116 178 S CB 0.295 63.074 63.200 -0.703 0.000 0.979 178 S HN 0.486 nan 8.310 nan 0.000 0.465 179 F N 2.723 122.629 119.950 -0.074 0.000 2.259 179 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 179 F C 2.623 178.389 175.800 -0.056 0.000 1.088 179 F CA 0.943 58.934 58.000 -0.014 0.000 1.358 179 F CB 0.030 38.902 39.000 -0.213 0.000 1.040 179 F HN 0.582 nan 8.300 nan 0.000 0.505 180 Q N 0.707 120.552 119.800 0.076 0.000 2.079 180 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 180 Q C 1.911 177.871 176.000 -0.067 0.000 0.974 180 Q CA 1.442 57.260 55.803 0.026 0.000 0.840 180 Q CB 0.015 28.760 28.738 0.013 0.000 0.898 180 Q HN 0.362 nan 8.270 nan 0.000 0.430 181 R N -0.343 120.064 120.500 -0.154 0.000 2.310 181 R HA 0.138 4.477 4.340 -0.001 0.000 0.202 181 R C -0.065 176.033 176.300 -0.338 0.000 0.933 181 R CA 0.087 56.066 56.100 -0.201 0.000 1.054 181 R CB 0.234 30.416 30.300 -0.197 0.000 0.985 181 R HN 0.151 nan 8.270 nan 0.000 0.489 182 R N 0.639 120.826 120.500 -0.522 0.000 3.336 182 R HA -0.156 4.184 4.340 -0.001 0.000 0.260 182 R C -1.093 174.461 176.300 -1.245 0.000 1.032 182 R CA 0.467 55.789 56.100 -1.297 0.000 0.693 182 R CB -1.883 27.905 30.300 -0.854 0.000 1.134 182 R HN 0.187 nan 8.270 nan 0.000 0.433 183 L N -0.490 120.341 121.223 -0.653 0.000 2.370 183 L HA 0.728 5.067 4.340 -0.001 0.000 0.266 183 L C -0.251 176.699 176.870 0.134 0.000 1.002 183 L CA -1.343 53.410 54.840 -0.146 0.000 0.818 183 L CB 2.492 44.564 42.059 0.022 0.000 1.325 183 L HN -0.176 nan 8.230 nan 0.000 0.418 184 V N 3.332 123.399 119.914 0.255 0.000 2.443 184 V HA 0.371 4.491 4.120 -0.001 0.000 0.293 184 V C -0.709 175.539 176.094 0.256 0.000 1.021 184 V CA -0.441 62.000 62.300 0.235 0.000 0.848 184 V CB 2.034 33.968 31.823 0.184 0.000 0.998 184 V HN 0.420 nan 8.190 nan 0.000 0.424 185 L N 7.303 128.723 121.223 0.329 0.000 2.296 185 L HA 0.708 5.047 4.340 -0.001 0.000 0.286 185 L C -0.695 176.279 176.870 0.173 0.000 1.023 185 L CA 0.242 55.245 54.840 0.273 0.000 0.812 185 L CB 1.102 43.360 42.059 0.331 0.000 1.223 185 L HN 0.554 nan 8.230 nan 0.000 0.421 186 I N 6.384 127.003 120.570 0.082 0.000 2.478 186 I HA 0.593 4.763 4.170 -0.001 0.000 0.287 186 I C -0.816 175.241 176.117 -0.100 0.000 1.042 186 I CA -0.795 60.519 61.300 0.023 0.000 1.067 186 I CB 2.001 40.056 38.000 0.091 0.000 1.233 186 I HN 0.510 nan 8.210 nan 0.000 0.431 187 V N 1.639 121.512 119.914 -0.068 0.000 3.114 187 V HA 0.935 5.054 4.120 -0.001 0.000 0.308 187 V C 0.553 176.602 176.094 -0.074 0.000 1.168 187 V CA 0.118 62.355 62.300 -0.105 0.000 1.015 187 V CB 1.411 33.208 31.823 -0.045 0.000 1.050 187 V HN 1.009 nan 8.190 nan 0.000 0.433 188 G N 0.952 109.707 108.800 -0.075 0.000 2.245 188 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.264 188 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.264 188 G C 0.488 175.295 174.900 -0.155 0.000 0.985 188 G CA 0.970 46.027 45.100 -0.072 0.000 0.625 188 G HN 1.865 nan 8.290 nan 0.000 0.536 189 T N -0.931 113.497 114.554 -0.209 0.000 2.886 189 T HA 0.631 4.980 4.350 -0.001 0.000 0.292 189 T C 0.846 175.501 174.700 -0.074 0.000 1.012 189 T CA -0.149 61.861 62.100 -0.150 0.000 0.982 189 T CB 1.318 70.028 68.868 -0.262 0.000 1.018 189 T HN 0.139 nan 8.240 nan 0.000 0.451 190 K N 2.633 123.090 120.400 0.095 0.000 2.367 190 K HA 0.102 4.422 4.320 -0.001 0.000 0.194 190 K C -0.088 176.742 176.600 0.383 0.000 1.027 190 K CA -0.223 56.157 56.287 0.156 0.000 1.075 190 K CB 0.134 32.818 32.500 0.306 0.000 0.845 190 K HN 0.584 nan 8.250 nan 0.000 0.529 191 Y N 1.957 122.373 120.300 0.194 0.000 2.745 191 Y HA -0.065 4.485 4.550 -0.001 0.000 0.335 191 Y C 1.268 177.197 175.900 0.048 0.000 1.212 191 Y CA -0.804 57.406 58.100 0.183 0.000 1.535 191 Y CB 0.378 38.936 38.460 0.163 0.000 1.220 191 Y HN 0.088 nan 8.280 nan 0.000 0.531 192 A N 5.091 127.620 122.820 -0.485 0.000 1.972 192 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 192 A C 2.352 179.237 177.584 -1.166 0.000 1.169 192 A CA 1.585 52.994 52.037 -1.048 0.000 0.635 192 A CB -1.317 16.638 19.000 -1.740 0.000 0.810 192 A HN 1.037 nan 8.150 nan 0.000 0.446 193 G N -0.314 107.706 108.800 -1.301 0.000 2.485 193 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.221 193 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.221 193 G C 1.309 176.095 174.900 -0.189 0.000 1.115 193 G CA 0.997 45.693 45.100 -0.673 0.000 0.751 193 G HN 0.541 nan 8.290 nan 0.000 0.567 194 E N 0.396 120.540 120.200 -0.094 0.000 2.110 194 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 194 E C 2.572 179.180 176.600 0.014 0.000 0.988 194 E CA 0.568 57.002 56.400 0.056 0.000 0.804 194 E CB -0.167 29.581 29.700 0.081 0.000 0.745 194 E HN 0.550 nan 8.360 nan 0.000 0.458 195 I N 1.149 121.681 120.570 -0.063 0.000 2.163 195 I HA -0.257 3.912 4.170 -0.001 0.000 0.240 195 I C 2.721 178.940 176.117 0.171 0.000 1.081 195 I CA 1.129 62.452 61.300 0.038 0.000 1.353 195 I CB -0.284 37.726 38.000 0.017 0.000 1.054 195 I HN 0.043 nan 8.210 nan 0.000 0.407 196 K N 1.249 121.728 120.400 0.131 0.000 2.009 196 K HA -0.222 4.098 4.320 -0.001 0.000 0.210 196 K C 2.123 178.776 176.600 0.089 0.000 1.049 196 K CA 1.524 57.870 56.287 0.097 0.000 0.929 196 K CB 0.053 32.487 32.500 -0.111 0.000 0.714 196 K HN 0.043 nan 8.250 nan 0.000 0.440 197 K N 0.697 121.111 120.400 0.024 0.000 2.217 197 K HA -0.048 4.272 4.320 -0.001 0.000 0.202 197 K C 2.274 178.955 176.600 0.136 0.000 1.051 197 K CA 1.382 57.673 56.287 0.007 0.000 0.952 197 K CB -0.128 32.363 32.500 -0.015 0.000 0.736 197 K HN 0.394 nan 8.250 nan 0.000 0.453 198 S N 0.992 116.763 115.700 0.119 0.000 2.383 198 S HA -0.058 4.411 4.470 -0.001 0.000 0.227 198 S C 1.993 176.616 174.600 0.039 0.000 1.026 198 S CA 0.593 58.841 58.200 0.080 0.000 0.981 198 S CB -0.209 63.021 63.200 0.050 0.000 0.818 198 S HN 0.026 nan 8.310 nan 0.000 0.472 199 I N 0.962 121.576 120.570 0.072 0.000 2.315 199 I HA 0.004 4.173 4.170 -0.001 0.000 0.248 199 I C 2.241 178.418 176.117 0.100 0.000 1.117 199 I CA 0.855 62.158 61.300 0.005 0.000 1.404 199 I CB -1.335 36.675 38.000 0.017 0.000 1.071 199 I HN 0.287 nan 8.210 nan 0.000 0.419 200 F N 2.371 122.332 119.950 0.019 0.000 2.134 200 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 200 F C 2.538 178.386 175.800 0.079 0.000 1.097 200 F CA 1.745 59.774 58.000 0.048 0.000 1.264 200 F CB -0.905 38.033 39.000 -0.103 0.000 1.001 200 F HN 0.006 nan 8.300 nan 0.000 0.479 201 T N 0.275 114.832 114.554 0.005 0.000 2.720 201 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 201 T C 2.282 177.024 174.700 0.070 0.000 1.037 201 T CA 1.647 63.740 62.100 -0.011 0.000 1.144 201 T CB -0.703 68.229 68.868 0.106 0.000 0.864 201 T HN 0.139 nan 8.240 nan 0.000 0.444 202 V N 1.722 121.643 119.914 0.011 0.000 2.295 202 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 202 V C 2.595 178.727 176.094 0.064 0.000 1.049 202 V CA 1.394 63.699 62.300 0.008 0.000 1.024 202 V CB -0.524 30.956 31.823 -0.570 0.000 0.648 202 V HN 0.447 nan 8.190 nan 0.000 0.447 203 M N 0.104 119.679 119.600 -0.041 0.000 2.213 203 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 203 M C 1.794 178.132 176.300 0.064 0.000 1.062 203 M CA 1.357 56.611 55.300 -0.077 0.000 1.105 203 M CB -1.465 30.957 32.600 -0.298 0.000 1.385 203 M HN 0.395 nan 8.290 nan 0.000 0.417 204 N N -0.746 117.982 118.700 0.046 0.000 2.571 204 N HA -0.125 4.614 4.740 -0.001 0.000 0.189 204 N C 1.331 177.001 175.510 0.266 0.000 1.154 204 N CA 0.697 53.814 53.050 0.111 0.000 0.907 204 N CB -0.064 38.328 38.487 -0.159 0.000 0.977 204 N HN 0.475 nan 8.380 nan 0.000 0.449 205 Y N 0.368 120.696 120.300 0.047 0.000 2.472 205 Y HA 0.243 4.792 4.550 -0.001 0.000 0.288 205 Y C 1.963 177.830 175.900 -0.055 0.000 1.154 205 Y CA 0.345 58.395 58.100 -0.083 0.000 1.238 205 Y CB -0.258 37.973 38.460 -0.382 0.000 1.287 205 Y HN -0.171 nan 8.280 nan 0.000 0.524 206 L N -0.272 120.944 121.223 -0.010 0.000 2.093 206 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 206 L C 2.312 179.164 176.870 -0.029 0.000 1.085 206 L CA 0.909 55.718 54.840 -0.051 0.000 0.755 206 L CB -0.536 41.587 42.059 0.106 0.000 0.904 206 L HN 0.281 nan 8.230 nan 0.000 0.435 207 M N -0.337 119.288 119.600 0.041 0.000 2.086 207 M HA -0.099 4.380 4.480 -0.001 0.000 0.261 207 M C -0.055 176.289 176.300 0.074 0.000 1.067 207 M CA 1.976 57.340 55.300 0.107 0.000 1.116 207 M CB -2.145 30.582 32.600 0.212 0.000 1.348 207 M HN 0.032 nan 8.290 nan 0.000 0.407 208 P HA -0.144 nan 4.420 nan 0.000 0.218 208 P C 1.154 178.407 177.300 -0.077 0.000 1.148 208 P CA 1.324 64.417 63.100 -0.013 0.000 0.822 208 P CB -0.169 31.473 31.700 -0.098 0.000 0.784 209 K N -0.698 119.612 120.400 -0.150 0.000 2.362 209 K HA -0.048 4.271 4.320 -0.001 0.000 0.200 209 K C 1.571 178.150 176.600 -0.034 0.000 1.046 209 K CA 0.886 57.085 56.287 -0.147 0.000 0.952 209 K CB -0.112 32.241 32.500 -0.246 0.000 0.753 209 K HN 0.155 nan 8.250 nan 0.000 0.466 210 R N -0.553 119.965 120.500 0.030 0.000 2.468 210 R HA 0.097 4.437 4.340 -0.001 0.000 0.280 210 R C 0.580 176.955 176.300 0.124 0.000 0.963 210 R CA 0.375 56.548 56.100 0.121 0.000 1.083 210 R CB 1.012 31.460 30.300 0.247 0.000 1.200 210 R HN 0.307 nan 8.270 nan 0.000 0.541 211 G N 0.879 109.714 108.800 0.058 0.000 2.179 211 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 211 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 211 G C 0.167 175.100 174.900 0.056 0.000 0.977 211 G CA 0.097 45.225 45.100 0.047 0.000 0.641 211 G HN 0.153 nan 8.290 nan 0.000 0.533 212 V N 1.441 121.391 119.914 0.060 0.000 2.432 212 V HA 0.563 4.683 4.120 -0.001 0.000 0.275 212 V C 0.356 176.602 176.094 0.253 0.000 1.043 212 V CA -0.719 61.640 62.300 0.099 0.000 0.925 212 V CB 1.272 33.097 31.823 0.003 0.000 0.985 212 V HN 0.364 nan 8.190 nan 0.000 0.466 213 F N 9.539 129.566 119.950 0.128 0.000 2.438 213 F HA 0.506 5.032 4.527 -0.001 0.000 0.360 213 F C -2.055 173.931 175.800 0.309 0.000 1.118 213 F CA -3.066 55.055 58.000 0.202 0.000 1.164 213 F CB 0.769 39.851 39.000 0.136 0.000 1.131 213 F HN 0.317 nan 8.300 nan 0.000 0.527 214 P HA 0.297 nan 4.420 nan 0.000 0.284 214 P C -1.292 175.836 177.300 -0.286 0.000 1.253 214 P CA -0.350 62.781 63.100 0.052 0.000 0.800 214 P CB 1.619 33.534 31.700 0.357 0.000 0.961 215 M N 1.777 121.269 119.600 -0.180 0.000 2.386 215 M HA 0.273 4.752 4.480 -0.001 0.000 0.293 215 M C -0.080 176.358 176.300 0.232 0.000 1.120 215 M CA -0.524 54.801 55.300 0.042 0.000 0.909 215 M CB 2.884 35.456 32.600 -0.045 0.000 1.661 215 M HN 0.424 nan 8.290 nan 0.000 0.452 216 H N 2.205 121.492 119.070 0.362 0.000 2.908 216 H HA 0.697 5.252 4.556 -0.001 0.000 0.269 216 H C -1.332 173.973 175.328 -0.040 0.000 1.303 216 H CA -0.342 55.848 56.048 0.237 0.000 1.341 216 H CB 0.274 30.332 29.762 0.493 0.000 1.519 216 H HN 0.827 nan 8.280 nan 0.000 0.505 217 A N 3.023 125.715 122.820 -0.213 0.000 2.586 217 A HA 0.411 4.730 4.320 -0.001 0.000 0.290 217 A C -0.787 176.658 177.584 -0.232 0.000 1.086 217 A CA -0.536 51.206 52.037 -0.492 0.000 0.665 217 A CB 1.130 19.346 19.000 -1.308 0.000 1.279 217 A HN 0.603 nan 8.150 nan 0.000 0.423 218 S N -0.081 115.498 115.700 -0.202 0.000 2.713 218 S HA 0.935 5.405 4.470 -0.001 0.000 0.283 218 S C -0.072 174.414 174.600 -0.190 0.000 1.161 218 S CA 0.006 58.153 58.200 -0.089 0.000 0.999 218 S CB 1.706 64.860 63.200 -0.078 0.000 1.039 218 S HN 2.463 nan 8.310 nan 0.000 0.548 219 A N 1.410 124.096 122.820 -0.223 0.000 2.566 219 A HA 0.717 5.037 4.320 -0.001 0.000 0.297 219 A C -1.098 176.435 177.584 -0.084 0.000 1.059 219 A CA -0.967 50.926 52.037 -0.241 0.000 0.691 219 A CB 1.029 19.608 19.000 -0.703 0.000 1.282 219 A HN 1.137 nan 8.150 nan 0.000 0.401 220 N N -0.264 118.450 118.700 0.024 0.000 2.697 220 N HA 0.743 5.482 4.740 -0.001 0.000 0.272 220 N C -1.611 173.907 175.510 0.013 0.000 1.381 220 N CA -0.739 52.325 53.050 0.023 0.000 0.797 220 N CB 1.926 40.436 38.487 0.039 0.000 1.523 220 N HN 1.079 nan 8.380 nan 0.000 0.518 221 V N -0.793 119.125 119.914 0.007 0.000 2.789 221 V HA 0.866 4.986 4.120 -0.001 0.000 0.311 221 V C 0.411 176.511 176.094 0.009 0.000 1.073 221 V CA -0.403 61.897 62.300 -0.000 0.000 0.921 221 V CB 1.287 33.102 31.823 -0.014 0.000 1.009 221 V HN 1.014 nan 8.190 nan 0.000 0.426 222 G N 3.696 112.503 108.800 0.012 0.000 2.616 222 G HA2 0.320 4.279 3.960 -0.001 0.000 0.268 222 G HA3 0.320 4.279 3.960 -0.001 0.000 0.268 222 G C 0.457 175.361 174.900 0.008 0.000 1.213 222 G CA -0.434 44.674 45.100 0.013 0.000 0.926 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 K N -0.006 120.397 120.400 0.006 0.000 2.211 223 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 223 K C 1.801 178.405 176.600 0.007 0.000 1.047 223 K CA 0.884 57.174 56.287 0.004 0.000 0.935 223 K CB 0.089 32.591 32.500 0.003 0.000 0.728 223 K HN 0.462 nan 8.250 nan 0.000 0.452 224 E N -0.444 119.762 120.200 0.010 0.000 2.489 224 E HA 0.054 4.403 4.350 -0.001 0.000 0.193 224 E C 0.954 177.562 176.600 0.013 0.000 1.057 224 E CA 0.480 56.888 56.400 0.013 0.000 0.866 224 E CB 0.169 29.878 29.700 0.016 0.000 0.916 224 E HN 0.454 nan 8.360 nan 0.000 0.500 225 G N 2.552 111.357 108.800 0.009 0.000 2.157 225 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.248 225 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.248 225 G C -0.179 174.721 174.900 0.000 0.000 0.979 225 G CA 0.203 45.306 45.100 0.005 0.000 0.650 225 G HN 0.385 nan 8.290 nan 0.000 0.529 226 D N 0.792 121.195 120.400 0.005 0.000 2.343 226 D HA 0.398 5.037 4.640 -0.001 0.000 0.255 226 D C 0.420 176.711 176.300 -0.015 0.000 1.187 226 D CA -0.394 53.607 54.000 0.002 0.000 0.875 226 D CB 2.101 42.911 40.800 0.017 0.000 1.136 226 D HN 0.111 nan 8.370 nan 0.000 0.469 227 V N 1.316 121.199 119.914 -0.052 0.000 2.567 227 V HA 0.570 4.689 4.120 -0.001 0.000 0.289 227 V C 0.519 176.549 176.094 -0.106 0.000 1.049 227 V CA -0.615 61.630 62.300 -0.093 0.000 0.969 227 V CB 1.150 32.871 31.823 -0.171 0.000 0.995 227 V HN 0.882 nan 8.190 nan 0.000 0.471 228 A N 4.417 127.185 122.820 -0.087 0.000 2.371 228 A HA 0.857 5.176 4.320 -0.001 0.000 0.311 228 A C -1.061 176.380 177.584 -0.240 0.000 1.068 228 A CA -0.521 51.437 52.037 -0.131 0.000 0.744 228 A CB 1.783 20.790 19.000 0.011 0.000 1.239 228 A HN 0.617 nan 8.150 nan 0.000 0.435 229 V N 1.922 121.604 119.914 -0.387 0.000 2.540 229 V HA 0.602 4.721 4.120 -0.001 0.000 0.302 229 V C -1.299 174.559 176.094 -0.394 0.000 1.035 229 V CA -0.334 61.763 62.300 -0.339 0.000 0.873 229 V CB 1.259 32.909 31.823 -0.289 0.000 0.992 229 V HN 0.698 nan 8.190 nan 0.000 0.428 230 F N 4.101 123.969 119.950 -0.136 0.000 2.477 230 F HA 0.690 5.217 4.527 -0.001 0.000 0.335 230 F C -0.448 175.210 175.800 -0.236 0.000 1.130 230 F CA -0.757 57.228 58.000 -0.024 0.000 0.948 230 F CB 1.365 40.334 39.000 -0.052 0.000 1.154 230 F HN 0.256 nan 8.300 nan 0.000 0.439 231 F N 1.356 121.329 119.950 0.037 0.000 2.469 231 F HA 0.812 5.338 4.527 -0.001 0.000 0.332 231 F C 0.434 175.908 175.800 -0.543 0.000 1.103 231 F CA -1.017 56.743 58.000 -0.399 0.000 0.979 231 F CB 2.220 40.705 39.000 -0.859 0.000 1.137 231 F HN 0.591 nan 8.300 nan 0.000 0.463 232 G N 3.248 111.883 108.800 -0.274 0.000 2.503 232 G HA2 0.385 4.345 3.960 -0.001 0.000 0.305 232 G HA3 0.385 4.345 3.960 -0.001 0.000 0.305 232 G C -1.474 173.491 174.900 0.108 0.000 1.575 232 G CA -0.993 44.105 45.100 -0.003 0.000 0.890 232 G HN 0.588 nan 8.290 nan 0.000 0.612 233 L N 1.279 122.644 121.223 0.236 0.000 2.476 233 L HA 0.390 4.729 4.340 -0.001 0.000 0.255 233 L C 1.645 178.568 176.870 0.089 0.000 1.218 233 L CA -0.522 54.417 54.840 0.166 0.000 0.819 233 L CB 0.716 42.865 42.059 0.149 0.000 1.119 233 L HN 0.804 nan 8.230 nan 0.000 0.485 234 S N -0.027 115.722 115.700 0.082 0.000 2.558 234 S HA 0.231 4.701 4.470 -0.001 0.000 0.291 234 S C 1.022 175.650 174.600 0.047 0.000 1.306 234 S CA -0.150 58.084 58.200 0.057 0.000 1.056 234 S CB 0.750 63.990 63.200 0.067 0.000 0.836 234 S HN 1.105 nan 8.310 nan 0.000 0.504 235 G N 2.077 110.897 108.800 0.033 0.000 2.159 235 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.256 235 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.256 235 G C 0.607 175.525 174.900 0.030 0.000 0.977 235 G CA 0.738 45.858 45.100 0.034 0.000 0.652 235 G HN 1.664 nan 8.290 nan 0.000 0.531 236 T N -2.435 112.137 114.554 0.030 0.000 3.060 236 T HA 0.460 4.809 4.350 -0.001 0.000 0.249 236 T C 2.176 176.883 174.700 0.011 0.000 1.079 236 T CA 1.436 63.557 62.100 0.036 0.000 1.013 236 T CB 0.613 69.524 68.868 0.072 0.000 0.975 236 T HN 2.128 nan 8.240 nan 0.000 0.518 237 G N 1.793 110.584 108.800 -0.014 0.000 2.144 237 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 237 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 237 G C 0.650 175.501 174.900 -0.082 0.000 0.988 237 G CA 0.487 45.559 45.100 -0.047 0.000 0.659 237 G HN 0.602 nan 8.290 nan 0.000 0.522 238 K N -0.020 120.341 120.400 -0.066 0.000 2.020 238 K HA -0.125 4.195 4.320 -0.001 0.000 0.212 238 K C 2.555 179.026 176.600 -0.214 0.000 1.050 238 K CA 2.395 58.614 56.287 -0.113 0.000 0.929 238 K CB -0.397 32.059 32.500 -0.073 0.000 0.714 238 K HN 0.318 nan 8.250 nan 0.000 0.443 239 T N -0.202 114.261 114.554 -0.151 0.000 2.684 239 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 239 T C 1.889 176.473 174.700 -0.192 0.000 1.036 239 T CA 1.951 63.958 62.100 -0.156 0.000 1.148 239 T CB -0.559 68.256 68.868 -0.089 0.000 0.863 239 T HN 0.450 nan 8.240 nan 0.000 0.436 240 T N 1.441 115.897 114.554 -0.163 0.000 2.708 240 T HA 0.021 4.370 4.350 -0.001 0.000 0.266 240 T C 1.883 176.440 174.700 -0.238 0.000 1.037 240 T CA 0.893 62.897 62.100 -0.160 0.000 1.146 240 T CB -0.452 68.350 68.868 -0.109 0.000 0.865 240 T HN 0.270 nan 8.240 nan 0.000 0.435 241 L N 0.741 121.776 121.223 -0.312 0.000 2.291 241 L HA 0.033 4.372 4.340 -0.001 0.000 0.214 241 L C 2.685 179.084 176.870 -0.785 0.000 1.120 241 L CA 0.790 55.370 54.840 -0.433 0.000 0.799 241 L CB -0.281 41.561 42.059 -0.362 0.000 0.925 241 L HN 0.242 nan 8.230 nan 0.000 0.446 242 S N -1.515 113.664 115.700 -0.870 0.000 2.496 242 S HA -0.014 4.456 4.470 -0.001 0.000 0.224 242 S C 0.907 175.252 174.600 -0.425 0.000 0.996 242 S CA 0.353 57.996 58.200 -0.929 0.000 0.927 242 S CB -0.046 62.762 63.200 -0.654 0.000 0.774 242 S HN 0.316 nan 8.310 nan 0.000 0.524 243 T N 3.326 117.693 114.554 -0.312 0.000 2.728 243 T HA 0.375 4.724 4.350 -0.001 0.000 0.296 243 T C -0.748 173.860 174.700 -0.153 0.000 0.940 243 T CA -0.333 61.657 62.100 -0.184 0.000 1.013 243 T CB 0.657 69.440 68.868 -0.141 0.000 0.912 243 T HN 0.029 nan 8.240 nan 0.000 0.484 244 D N 3.696 124.029 120.400 -0.111 0.000 2.891 244 D HA 0.275 4.914 4.640 -0.001 0.000 0.224 244 D C -2.241 174.023 176.300 -0.059 0.000 1.321 244 D CA -2.041 51.909 54.000 -0.083 0.000 0.929 244 D CB 2.484 43.240 40.800 -0.072 0.000 1.551 244 D HN 0.045 nan 8.370 nan 0.000 0.574 245 P HA -0.082 nan 4.420 nan 0.000 0.219 245 P C 0.710 177.990 177.300 -0.033 0.000 1.146 245 P CA 0.944 64.017 63.100 -0.044 0.000 0.808 245 P CB 0.484 32.157 31.700 -0.045 0.000 0.779 246 E N -1.099 119.083 120.200 -0.031 0.000 2.479 246 E HA 0.076 4.426 4.350 -0.001 0.000 0.193 246 E C 0.419 177.010 176.600 -0.014 0.000 1.049 246 E CA 0.310 56.698 56.400 -0.021 0.000 0.870 246 E CB 0.161 29.850 29.700 -0.019 0.000 0.944 246 E HN 0.353 nan 8.360 nan 0.000 0.492 247 R N 1.321 121.810 120.500 -0.018 0.000 2.443 247 R HA 0.296 4.635 4.340 -0.001 0.000 0.287 247 R C -2.635 173.658 176.300 -0.012 0.000 1.425 247 R CA -1.938 54.157 56.100 -0.007 0.000 1.300 247 R CB 1.196 31.500 30.300 0.006 0.000 1.129 247 R HN -0.150 nan 8.270 nan 0.000 0.577 248 P HA -0.148 nan 4.420 nan 0.000 0.261 248 P C -0.551 176.746 177.300 -0.005 0.000 1.173 248 P CA 0.021 63.117 63.100 -0.007 0.000 0.760 248 P CB 0.502 32.200 31.700 -0.002 0.000 0.783 249 L N 4.852 126.072 121.223 -0.005 0.000 2.331 249 L HA 0.174 4.513 4.340 -0.001 0.000 0.278 249 L C 1.008 177.894 176.870 0.026 0.000 1.106 249 L CA 0.429 55.269 54.840 0.000 0.000 0.824 249 L CB 0.208 42.263 42.059 -0.006 0.000 1.142 249 L HN 0.390 nan 8.230 nan 0.000 0.443 250 I N 3.116 123.712 120.570 0.043 0.000 2.429 250 I HA 0.243 4.412 4.170 -0.001 0.000 0.247 250 I C 1.068 177.299 176.117 0.191 0.000 1.099 250 I CA 0.727 62.089 61.300 0.103 0.000 1.422 250 I CB -0.178 37.872 38.000 0.082 0.000 1.112 250 I HN 0.737 nan 8.210 nan 0.000 0.430 251 G N 0.104 109.071 108.800 0.278 0.000 2.601 251 G HA2 0.234 4.194 3.960 -0.001 0.000 0.291 251 G HA3 0.234 4.194 3.960 -0.001 0.000 0.291 251 G C -0.966 174.044 174.900 0.184 0.000 1.456 251 G CA -0.080 45.129 45.100 0.182 0.000 0.804 251 G HN 0.131 nan 8.290 nan 0.000 0.499 252 D N -1.351 119.068 120.400 0.031 0.000 2.407 252 D HA 0.155 4.795 4.640 -0.001 0.000 0.208 252 D C 0.551 176.827 176.300 -0.040 0.000 1.083 252 D CA 0.504 54.499 54.000 -0.008 0.000 0.844 252 D CB 1.306 42.079 40.800 -0.044 0.000 0.967 252 D HN 0.358 nan 8.370 nan 0.000 0.506 253 D N -0.600 119.751 120.400 -0.082 0.000 2.042 253 D HA 0.079 4.719 4.640 -0.001 0.000 0.351 253 D C -0.675 175.485 176.300 -0.233 0.000 1.053 253 D CA 0.197 54.119 54.000 -0.130 0.000 0.903 253 D CB 0.853 41.571 40.800 -0.136 0.000 1.749 253 D HN 0.065 nan 8.370 nan 0.000 0.537 254 E N -0.215 119.717 120.200 -0.448 0.000 2.260 254 E HA 0.483 4.832 4.350 -0.001 0.000 0.266 254 E C -1.270 174.716 176.600 -1.023 0.000 0.887 254 E CA -0.561 55.434 56.400 -0.676 0.000 0.777 254 E CB 1.991 31.257 29.700 -0.723 0.000 1.205 254 E HN 0.175 nan 8.360 nan 0.000 0.414 255 H N 0.139 118.629 119.070 -0.968 0.000 2.946 255 H HA 0.697 5.253 4.556 -0.001 0.000 0.365 255 H C -0.302 174.222 175.328 -1.339 0.000 1.197 255 H CA -0.870 54.542 56.048 -1.060 0.000 1.131 255 H CB 2.167 31.588 29.762 -0.567 0.000 1.849 255 H HN 0.550 nan 8.280 nan 0.000 0.555 256 G N -0.133 108.032 108.800 -1.059 0.000 2.495 256 G HA2 0.343 4.302 3.960 -0.001 0.000 0.318 256 G HA3 0.343 4.302 3.960 -0.001 0.000 0.318 256 G C -1.784 172.935 174.900 -0.302 0.000 1.257 256 G CA -0.556 44.148 45.100 -0.660 0.000 0.962 256 G HN 0.461 nan 8.290 nan 0.000 0.483 257 W N 4.065 125.313 121.300 -0.087 0.000 2.338 257 W HA 0.592 5.251 4.660 -0.001 0.000 0.315 257 W C 0.436 177.068 176.519 0.188 0.000 1.005 257 W CA -1.718 55.688 57.345 0.102 0.000 1.380 257 W CB 1.001 30.619 29.460 0.265 0.000 1.235 257 W HN 0.645 nan 8.180 nan 0.000 0.409 258 S N 2.340 118.380 115.700 0.567 0.000 2.690 258 S HA 0.274 4.743 4.470 -0.001 0.000 0.285 258 S C 1.041 175.900 174.600 0.433 0.000 1.135 258 S CA 0.033 58.442 58.200 0.348 0.000 1.020 258 S CB 1.189 64.546 63.200 0.260 0.000 1.159 258 S HN 0.549 nan 8.310 nan 0.000 0.534 259 E N -0.151 120.263 120.200 0.357 0.000 2.338 259 E HA -0.127 4.223 4.350 -0.001 0.000 0.197 259 E C 0.133 177.042 176.600 0.515 0.000 1.007 259 E CA 1.116 57.760 56.400 0.406 0.000 0.849 259 E CB -0.329 29.541 29.700 0.282 0.000 0.774 259 E HN 0.611 nan 8.360 nan 0.000 0.506 260 D N 0.269 120.892 120.400 0.372 0.000 2.392 260 D HA 0.205 4.844 4.640 -0.001 0.000 0.206 260 D C 0.960 177.132 176.300 -0.213 0.000 1.046 260 D CA 0.983 55.091 54.000 0.181 0.000 0.865 260 D CB 1.317 42.223 40.800 0.178 0.000 0.969 260 D HN 0.342 nan 8.370 nan 0.000 0.509 261 G N -0.312 108.392 108.800 -0.161 0.000 2.347 261 G HA2 0.104 4.064 3.960 -0.001 0.000 0.224 261 G HA3 0.104 4.064 3.960 -0.001 0.000 0.224 261 G C -1.582 173.339 174.900 0.036 0.000 1.318 261 G CA -0.509 44.370 45.100 -0.370 0.000 1.016 261 G HN -0.014 nan 8.290 nan 0.000 0.469 262 V N 0.913 120.790 119.914 -0.061 0.000 2.667 262 V HA 0.850 4.970 4.120 -0.001 0.000 0.308 262 V C -0.429 175.790 176.094 0.209 0.000 1.048 262 V CA -0.217 62.072 62.300 -0.018 0.000 0.928 262 V CB 1.048 32.728 31.823 -0.238 0.000 1.004 262 V HN 1.239 nan 8.190 nan 0.000 0.444 263 F N 1.256 121.302 119.950 0.160 0.000 2.608 263 F HA 0.614 5.140 4.527 -0.001 0.000 0.309 263 F C -0.738 175.187 175.800 0.209 0.000 1.103 263 F CA -1.226 56.897 58.000 0.205 0.000 0.954 263 F CB 1.385 40.524 39.000 0.231 0.000 1.267 263 F HN 0.369 nan 8.300 nan 0.000 0.444 264 N N 2.264 121.125 118.700 0.269 0.000 2.497 264 N HA 0.136 4.875 4.740 -0.001 0.000 0.268 264 N C 0.336 175.997 175.510 0.251 0.000 1.171 264 N CA -0.385 52.588 53.050 -0.127 0.000 0.948 264 N CB 0.339 38.784 38.487 -0.071 0.000 1.069 264 N HN 0.632 nan 8.380 nan 0.000 0.460 265 F N 1.336 121.220 119.950 -0.110 0.000 2.367 265 F HA 0.124 4.651 4.527 -0.001 0.000 0.298 265 F C 0.929 176.815 175.800 0.143 0.000 1.094 265 F CA 0.477 58.546 58.000 0.115 0.000 1.409 265 F CB -0.232 38.810 39.000 0.069 0.000 1.064 265 F HN 0.478 nan 8.300 nan 0.000 0.528 266 E N -1.638 118.673 120.200 0.185 0.000 2.264 266 E HA 0.550 4.899 4.350 -0.001 0.000 0.260 266 E C 0.607 177.227 176.600 0.033 0.000 0.961 266 E CA -0.326 56.127 56.400 0.088 0.000 0.834 266 E CB 1.164 30.797 29.700 -0.111 0.000 1.230 266 E HN 0.001 nan 8.360 nan 0.000 0.412 267 G N -0.091 108.692 108.800 -0.028 0.000 3.735 267 G HA2 0.489 4.449 3.960 -0.001 0.000 0.283 267 G HA3 0.489 4.449 3.960 -0.001 0.000 0.283 267 G C 0.037 174.863 174.900 -0.124 0.000 1.007 267 G CA 0.298 45.376 45.100 -0.036 0.000 0.821 267 G HN 0.536 nan 8.290 nan 0.000 0.505 268 G N -1.305 107.370 108.800 -0.208 0.000 2.619 268 G HA2 0.468 4.427 3.960 -0.001 0.000 0.305 268 G HA3 0.468 4.427 3.960 -0.001 0.000 0.305 268 G C -1.612 173.094 174.900 -0.322 0.000 1.330 268 G CA -0.411 44.526 45.100 -0.272 0.000 0.789 268 G HN 0.305 nan 8.290 nan 0.000 0.487 269 C N -1.265 117.746 119.300 -0.481 0.000 2.802 269 C HA 0.710 5.170 4.460 -0.001 0.000 0.307 269 C C -1.340 173.369 174.990 -0.469 0.000 1.222 269 C CA -0.603 58.119 59.018 -0.492 0.000 1.580 269 C CB 1.438 28.838 27.740 -0.566 0.000 2.119 269 C HN 0.641 nan 8.230 nan 0.000 0.479 270 Y N 1.989 122.062 120.300 -0.378 0.000 2.748 270 Y HA 0.598 5.148 4.550 -0.001 0.000 0.359 270 Y C 0.197 176.025 175.900 -0.119 0.000 1.030 270 Y CA -0.737 57.241 58.100 -0.204 0.000 1.169 270 Y CB 0.064 38.473 38.460 -0.084 0.000 1.127 270 Y HN 0.871 nan 8.280 nan 0.000 0.644 271 A N 3.981 126.700 122.820 -0.169 0.000 2.340 271 A HA 0.490 4.809 4.320 -0.001 0.000 0.268 271 A C -0.248 177.265 177.584 -0.119 0.000 1.100 271 A CA -0.724 51.255 52.037 -0.096 0.000 0.803 271 A CB 0.446 19.471 19.000 0.042 0.000 1.043 271 A HN 0.645 nan 8.150 nan 0.000 0.488 272 K N 0.859 121.217 120.400 -0.070 0.000 2.297 272 K HA 0.347 4.667 4.320 -0.001 0.000 0.286 272 K C 0.403 177.023 176.600 0.033 0.000 1.053 272 K CA -0.124 56.140 56.287 -0.038 0.000 0.940 272 K CB 1.105 33.596 32.500 -0.015 0.000 1.019 272 K HN 0.573 nan 8.250 nan 0.000 0.475 273 V N 1.242 121.210 119.914 0.090 0.000 3.176 273 V HA 0.228 4.347 4.120 -0.001 0.000 0.332 273 V C 0.270 176.509 176.094 0.241 0.000 1.414 273 V CA -0.633 61.778 62.300 0.184 0.000 1.133 273 V CB -0.263 31.769 31.823 0.349 0.000 1.088 273 V HN 0.564 nan 8.190 nan 0.000 0.473 274 I N 2.392 123.052 120.570 0.149 0.000 2.598 274 I HA 0.353 4.522 4.170 -0.001 0.000 0.284 274 I C 1.341 177.538 176.117 0.133 0.000 1.140 274 I CA 0.620 62.006 61.300 0.142 0.000 1.420 274 I CB -0.552 37.496 38.000 0.079 0.000 1.387 274 I HN 0.558 nan 8.210 nan 0.000 0.553 275 R N 2.923 123.527 120.500 0.173 0.000 3.878 275 R HA -0.207 4.132 4.340 -0.001 0.000 0.330 275 R C -0.254 176.098 176.300 0.086 0.000 1.186 275 R CA 0.362 56.536 56.100 0.122 0.000 0.885 275 R CB -2.137 28.189 30.300 0.043 0.000 1.377 275 R HN 0.531 nan 8.270 nan 0.000 0.523 276 L N 1.240 122.540 121.223 0.128 0.000 2.485 276 L HA 0.228 4.567 4.340 -0.001 0.000 0.275 276 L C 0.449 177.238 176.870 -0.135 0.000 1.207 276 L CA 1.137 55.951 54.840 -0.043 0.000 0.855 276 L CB 1.164 43.100 42.059 -0.206 0.000 1.114 276 L HN 0.257 nan 8.230 nan 0.000 0.485 277 S N 3.113 118.722 115.700 -0.151 0.000 2.541 277 S HA 0.607 5.076 4.470 -0.001 0.000 0.271 277 S C -2.398 171.954 174.600 -0.413 0.000 1.133 277 S CA -1.027 57.006 58.200 -0.279 0.000 0.876 277 S CB 1.820 64.966 63.200 -0.090 0.000 1.105 277 S HN 0.434 nan 8.310 nan 0.000 0.470 278 P HA -0.046 nan 4.420 nan 0.000 0.216 278 P C 0.909 178.030 177.300 -0.298 0.000 1.150 278 P CA 1.270 63.980 63.100 -0.649 0.000 0.837 278 P CB 0.077 31.341 31.700 -0.727 0.000 0.786 279 E N -1.494 118.568 120.200 -0.229 0.000 2.051 279 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 279 E C 1.795 178.216 176.600 -0.300 0.000 0.991 279 E CA 1.499 57.767 56.400 -0.220 0.000 0.799 279 E CB -0.842 28.754 29.700 -0.174 0.000 0.748 279 E HN 0.488 nan 8.360 nan 0.000 0.449 280 H N -0.872 118.118 119.070 -0.133 0.000 2.516 280 H HA 0.246 4.802 4.556 -0.001 0.000 0.284 280 H C 0.181 175.451 175.328 -0.097 0.000 0.999 280 H CA 0.672 56.659 56.048 -0.102 0.000 1.303 280 H CB 0.478 30.191 29.762 -0.083 0.000 1.452 280 H HN -0.035 nan 8.280 nan 0.000 0.530 281 E N 0.907 121.108 120.200 0.002 0.000 3.896 281 E HA 0.115 4.464 4.350 -0.001 0.000 0.217 281 E C -1.873 174.703 176.600 -0.041 0.000 1.150 281 E CA -1.361 55.025 56.400 -0.023 0.000 1.338 281 E CB 1.074 30.767 29.700 -0.012 0.000 1.242 281 E HN 0.257 nan 8.360 nan 0.000 0.435 282 P HA -0.244 nan 4.420 nan 0.000 0.215 282 P C 1.215 178.497 177.300 -0.031 0.000 1.157 282 P CA 1.248 64.309 63.100 -0.066 0.000 0.874 282 P CB 0.422 32.068 31.700 -0.090 0.000 0.790 283 L N -1.076 120.119 121.223 -0.046 0.000 2.027 283 L HA -0.128 4.212 4.340 -0.001 0.000 0.206 283 L C 2.938 179.759 176.870 -0.082 0.000 1.074 283 L CA 1.385 56.190 54.840 -0.058 0.000 0.745 283 L CB -0.866 41.164 42.059 -0.049 0.000 0.898 283 L HN -0.135 nan 8.230 nan 0.000 0.433 284 I N -1.324 119.218 120.570 -0.047 0.000 2.252 284 I HA -0.333 3.836 4.170 -0.001 0.000 0.245 284 I C 2.599 178.639 176.117 -0.129 0.000 1.102 284 I CA 1.457 62.727 61.300 -0.049 0.000 1.385 284 I CB -0.383 37.639 38.000 0.036 0.000 1.064 284 I HN 0.180 nan 8.210 nan 0.000 0.414 285 Y N 1.910 122.072 120.300 -0.230 0.000 2.181 285 Y HA -0.305 4.244 4.550 -0.001 0.000 0.288 285 Y C 2.662 178.420 175.900 -0.236 0.000 1.146 285 Y CA 1.918 59.830 58.100 -0.314 0.000 1.164 285 Y CB -0.112 38.154 38.460 -0.323 0.000 0.982 285 Y HN -0.012 nan 8.280 nan 0.000 0.515 286 K N -0.148 120.222 120.400 -0.050 0.000 2.057 286 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 286 K C 2.188 178.639 176.600 -0.249 0.000 1.050 286 K CA 1.112 57.328 56.287 -0.118 0.000 0.935 286 K CB -0.344 32.105 32.500 -0.085 0.000 0.715 286 K HN 0.351 nan 8.250 nan 0.000 0.439 287 A N 0.269 122.885 122.820 -0.340 0.000 1.969 287 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 287 A C 1.980 179.294 177.584 -0.451 0.000 1.169 287 A CA 1.738 53.462 52.037 -0.523 0.000 0.635 287 A CB -0.281 18.084 19.000 -1.058 0.000 0.810 287 A HN 0.320 nan 8.150 nan 0.000 0.445 288 S N 0.190 115.671 115.700 -0.365 0.000 2.496 288 S HA 0.027 4.497 4.470 -0.001 0.000 0.224 288 S C 0.833 175.420 174.600 -0.022 0.000 0.996 288 S CA 0.035 58.187 58.200 -0.080 0.000 0.927 288 S CB -0.113 63.083 63.200 -0.007 0.000 0.774 288 S HN 0.587 nan 8.310 nan 0.000 0.524 289 N N 2.886 121.491 118.700 -0.159 0.000 2.839 289 N HA 0.162 4.901 4.740 -0.001 0.000 0.314 289 N C -0.480 174.988 175.510 -0.070 0.000 1.449 289 N CA -0.007 52.995 53.050 -0.080 0.000 1.050 289 N CB 0.450 38.827 38.487 -0.184 0.000 1.364 289 N HN 0.639 nan 8.380 nan 0.000 0.512 290 Q N -1.064 118.718 119.800 -0.029 0.000 2.630 290 Q HA 0.316 4.656 4.340 -0.001 0.000 0.295 290 Q C -0.990 175.076 176.000 0.109 0.000 0.944 290 Q CA -0.846 54.935 55.803 -0.035 0.000 0.766 290 Q CB 1.095 29.689 28.738 -0.240 0.000 1.471 290 Q HN 0.016 nan 8.270 nan 0.000 0.416 291 F N 1.555 121.496 119.950 -0.015 0.000 2.629 291 F HA -0.035 4.491 4.527 -0.001 0.000 0.369 291 F C 0.668 176.567 175.800 0.166 0.000 1.125 291 F CA 2.092 60.123 58.000 0.052 0.000 1.330 291 F CB 0.365 39.378 39.000 0.022 0.000 1.071 291 F HN 0.991 nan 8.300 nan 0.000 0.595 292 E N 0.298 120.163 120.200 -0.558 0.000 4.380 292 E HA -0.214 4.135 4.350 -0.001 0.000 0.319 292 E C 0.014 176.538 176.600 -0.126 0.000 0.642 292 E CA 0.518 56.718 56.400 -0.333 0.000 1.849 292 E CB -1.448 28.247 29.700 -0.010 0.000 1.830 292 E HN 0.711 nan 8.360 nan 0.000 0.473 293 A N 1.351 124.199 122.820 0.048 0.000 2.445 293 A HA 0.514 4.833 4.320 -0.001 0.000 0.242 293 A C 0.119 177.712 177.584 0.015 0.000 1.075 293 A CA 0.354 52.449 52.037 0.098 0.000 0.777 293 A CB 0.152 19.273 19.000 0.201 0.000 1.013 293 A HN 0.235 nan 8.150 nan 0.000 0.493 294 I N 2.258 122.856 120.570 0.047 0.000 2.418 294 I HA 0.264 4.434 4.170 -0.001 0.000 0.287 294 I C -0.760 175.357 176.117 -0.000 0.000 1.008 294 I CA -0.166 61.119 61.300 -0.024 0.000 1.104 294 I CB 1.592 39.600 38.000 0.014 0.000 1.264 294 I HN 0.455 nan 8.210 nan 0.000 0.438 295 L N 6.289 127.463 121.223 -0.082 0.000 2.276 295 L HA 0.446 4.786 4.340 -0.001 0.000 0.286 295 L C 0.060 176.837 176.870 -0.154 0.000 1.024 295 L CA -0.363 54.437 54.840 -0.065 0.000 0.826 295 L CB 1.180 43.178 42.059 -0.102 0.000 1.211 295 L HN 0.621 nan 8.230 nan 0.000 0.422 296 E N 4.805 124.952 120.200 -0.089 0.000 2.115 296 E HA 0.138 4.487 4.350 -0.001 0.000 0.282 296 E C -0.120 176.457 176.600 -0.038 0.000 0.987 296 E CA -0.274 56.068 56.400 -0.096 0.000 0.797 296 E CB 0.452 30.168 29.700 0.028 0.000 1.086 296 E HN 0.585 nan 8.360 nan 0.000 0.397 297 N N 1.288 119.948 118.700 -0.067 0.000 2.800 297 N HA -0.175 4.564 4.740 -0.001 0.000 0.250 297 N C -0.020 175.451 175.510 -0.065 0.000 1.078 297 N CA 1.076 54.103 53.050 -0.039 0.000 0.804 297 N CB -1.873 36.627 38.487 0.022 0.000 1.135 297 N HN 0.386 nan 8.380 nan 0.000 0.565 298 V N -2.254 117.592 119.914 -0.114 0.000 2.881 298 V HA 0.520 4.639 4.120 -0.001 0.000 0.303 298 V C 1.193 177.186 176.094 -0.168 0.000 1.070 298 V CA -0.701 61.501 62.300 -0.163 0.000 1.074 298 V CB 1.669 33.311 31.823 -0.302 0.000 1.012 298 V HN -0.051 nan 8.190 nan 0.000 0.482 299 V N 3.912 123.727 119.914 -0.165 0.000 2.546 299 V HA 0.531 4.650 4.120 -0.001 0.000 0.284 299 V C 0.163 176.145 176.094 -0.188 0.000 1.050 299 V CA -0.040 62.176 62.300 -0.139 0.000 0.981 299 V CB 1.411 33.175 31.823 -0.098 0.000 0.990 299 V HN 0.909 nan 8.190 nan 0.000 0.474 300 V N 5.255 125.078 119.914 -0.151 0.000 2.686 300 V HA 0.471 4.590 4.120 -0.001 0.000 0.306 300 V C -0.220 175.812 176.094 -0.104 0.000 1.065 300 V CA -0.868 61.339 62.300 -0.155 0.000 0.894 300 V CB 2.114 33.843 31.823 -0.157 0.000 1.004 300 V HN 0.949 nan 8.190 nan 0.000 0.424 301 N N 8.478 127.122 118.700 -0.094 0.000 2.438 301 N HA 0.186 4.925 4.740 -0.001 0.000 0.267 301 N C -1.441 174.033 175.510 -0.059 0.000 1.222 301 N CA -1.096 51.913 53.050 -0.068 0.000 0.930 301 N CB 1.784 40.233 38.487 -0.064 0.000 1.083 301 N HN 0.535 nan 8.380 nan 0.000 0.476 302 P HA -0.148 nan 4.420 nan 0.000 0.220 302 P C 0.796 178.077 177.300 -0.032 0.000 1.148 302 P CA 1.226 64.302 63.100 -0.039 0.000 0.803 302 P CB 0.541 32.221 31.700 -0.032 0.000 0.782 303 E N 0.516 120.696 120.200 -0.033 0.000 2.057 303 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 303 E C 2.122 178.702 176.600 -0.033 0.000 0.969 303 E CA 1.181 57.564 56.400 -0.028 0.000 0.812 303 E CB -0.035 29.649 29.700 -0.026 0.000 0.777 303 E HN 0.208 nan 8.360 nan 0.000 0.455 304 S N -0.279 115.393 115.700 -0.046 0.000 2.470 304 S HA 0.027 4.496 4.470 -0.001 0.000 0.225 304 S C 0.932 175.493 174.600 -0.064 0.000 1.006 304 S CA 0.137 58.299 58.200 -0.062 0.000 0.934 304 S CB 0.173 63.325 63.200 -0.080 0.000 0.778 304 S HN 0.209 nan 8.310 nan 0.000 0.517 305 R N 0.475 120.943 120.500 -0.052 0.000 3.875 305 R HA -0.073 4.266 4.340 -0.001 0.000 0.321 305 R C -0.962 175.311 176.300 -0.046 0.000 1.196 305 R CA 0.620 56.695 56.100 -0.041 0.000 0.868 305 R CB -2.096 28.199 30.300 -0.008 0.000 1.333 305 R HN 0.484 nan 8.270 nan 0.000 0.522 306 R N 0.419 120.870 120.500 -0.082 0.000 2.308 306 R HA 0.322 4.661 4.340 -0.001 0.000 0.305 306 R C 0.326 176.547 176.300 -0.131 0.000 1.053 306 R CA -0.600 55.449 56.100 -0.085 0.000 0.957 306 R CB 0.934 31.173 30.300 -0.102 0.000 1.022 306 R HN -0.129 nan 8.270 nan 0.000 0.461 307 V N 4.532 124.322 119.914 -0.206 0.000 2.555 307 V HA -0.000 4.119 4.120 -0.001 0.000 0.286 307 V C 0.703 176.491 176.094 -0.510 0.000 1.044 307 V CA -0.096 61.889 62.300 -0.524 0.000 1.026 307 V CB 1.010 32.171 31.823 -1.104 0.000 0.981 307 V HN 0.470 nan 8.190 nan 0.000 0.480 308 Q N 4.450 124.022 119.800 -0.381 0.000 2.673 308 Q HA 0.134 4.473 4.340 -0.001 0.000 0.224 308 Q C 0.488 176.391 176.000 -0.161 0.000 1.226 308 Q CA -0.088 55.611 55.803 -0.174 0.000 1.019 308 Q CB 0.377 29.055 28.738 -0.099 0.000 1.312 308 Q HN 0.868 nan 8.270 nan 0.000 0.566 309 W N 0.939 122.270 121.300 0.052 0.000 2.341 309 W HA -0.159 4.501 4.660 -0.001 0.000 0.283 309 W C 0.886 177.427 176.519 0.036 0.000 1.215 309 W CA 0.807 58.186 57.345 0.058 0.000 1.211 309 W CB 0.189 29.716 29.460 0.111 0.000 1.131 309 W HN 0.430 nan 8.180 nan 0.000 0.552 310 D N -0.924 119.604 120.400 0.213 0.000 2.349 310 D HA -0.068 4.572 4.640 -0.001 0.000 0.215 310 D C 0.096 176.437 176.300 0.068 0.000 1.016 310 D CA 0.857 54.932 54.000 0.126 0.000 0.870 310 D CB -0.410 40.447 40.800 0.094 0.000 0.917 310 D HN 0.023 nan 8.370 nan 0.000 0.524 311 D N 1.823 122.247 120.400 0.040 0.000 2.344 311 D HA -0.014 4.626 4.640 -0.001 0.000 0.253 311 D C 0.098 176.401 176.300 0.005 0.000 1.255 311 D CA -0.109 53.896 54.000 0.008 0.000 0.894 311 D CB 0.583 41.370 40.800 -0.022 0.000 1.067 311 D HN 0.030 nan 8.370 nan 0.000 0.492 312 D N 0.641 121.047 120.400 0.011 0.000 2.427 312 D HA -0.072 4.567 4.640 -0.001 0.000 0.224 312 D C 1.287 177.587 176.300 -0.001 0.000 1.157 312 D CA -0.183 53.822 54.000 0.009 0.000 0.828 312 D CB -0.137 40.673 40.800 0.017 0.000 0.974 312 D HN 0.172 nan 8.370 nan 0.000 0.498 313 S N 0.312 116.008 115.700 -0.008 0.000 2.419 313 S HA -0.182 4.288 4.470 -0.001 0.000 0.233 313 S C 1.636 176.227 174.600 -0.015 0.000 1.016 313 S CA 0.574 58.767 58.200 -0.012 0.000 0.974 313 S CB -0.200 62.991 63.200 -0.015 0.000 0.786 313 S HN 0.218 nan 8.310 nan 0.000 0.492 314 K N 0.065 120.455 120.400 -0.017 0.000 2.168 314 K HA 0.199 4.519 4.320 -0.001 0.000 0.201 314 K C 0.549 177.140 176.600 -0.014 0.000 1.049 314 K CA 0.938 57.214 56.287 -0.018 0.000 0.974 314 K CB 0.254 32.742 32.500 -0.020 0.000 0.792 314 K HN 0.411 nan 8.250 nan 0.000 0.463 315 T N -0.721 113.829 114.554 -0.008 0.000 2.907 315 T HA 0.063 4.412 4.350 -0.001 0.000 0.344 315 T C -0.675 174.029 174.700 0.006 0.000 1.675 315 T CA -0.577 61.521 62.100 -0.004 0.000 1.076 315 T CB 1.569 70.435 68.868 -0.004 0.000 1.483 315 T HN -0.057 nan 8.240 nan 0.000 0.487 316 E N 1.536 121.741 120.200 0.008 0.000 2.358 316 E HA 0.002 4.351 4.350 -0.001 0.000 0.195 316 E C 0.734 177.348 176.600 0.024 0.000 1.010 316 E CA 0.402 56.813 56.400 0.018 0.000 0.856 316 E CB 0.112 29.822 29.700 0.016 0.000 0.795 316 E HN 0.487 nan 8.360 nan 0.000 0.504 317 N N 1.650 120.361 118.700 0.018 0.000 2.623 317 N HA -0.038 4.702 4.740 -0.001 0.000 0.263 317 N C -0.833 174.702 175.510 0.043 0.000 1.218 317 N CA -0.027 53.040 53.050 0.028 0.000 0.949 317 N CB -0.098 38.398 38.487 0.015 0.000 1.270 317 N HN -0.076 nan 8.380 nan 0.000 0.507 318 T N -1.029 113.548 114.554 0.038 0.000 2.930 318 T HA 0.303 4.652 4.350 -0.001 0.000 0.306 318 T C 0.225 174.935 174.700 0.016 0.000 1.045 318 T CA -0.414 61.710 62.100 0.039 0.000 1.134 318 T CB 0.976 69.873 68.868 0.049 0.000 0.961 318 T HN 0.046 nan 8.240 nan 0.000 0.545 319 R N 1.487 121.981 120.500 -0.009 0.000 2.854 319 R HA 0.729 5.069 4.340 -0.001 0.000 0.271 319 R C -0.821 175.482 176.300 0.006 0.000 0.994 319 R CA -0.955 55.072 56.100 -0.122 0.000 0.945 319 R CB 1.900 31.943 30.300 -0.428 0.000 1.194 319 R HN 0.700 nan 8.270 nan 0.000 0.476 320 S N 0.059 115.772 115.700 0.021 0.000 2.647 320 S HA 0.361 4.830 4.470 -0.001 0.000 0.300 320 S C -1.022 173.656 174.600 0.130 0.000 1.129 320 S CA -0.428 57.871 58.200 0.165 0.000 1.029 320 S CB 1.013 64.392 63.200 0.298 0.000 1.007 320 S HN 0.540 nan 8.310 nan 0.000 0.484 321 S N 4.485 120.297 115.700 0.188 0.000 2.449 321 S HA 0.832 5.302 4.470 -0.001 0.000 0.310 321 S C -1.317 173.272 174.600 -0.017 0.000 1.096 321 S CA -0.462 57.785 58.200 0.078 0.000 1.095 321 S CB 0.333 63.722 63.200 0.314 0.000 1.007 321 S HN 0.795 nan 8.310 nan 0.000 0.474 322 Y N 1.528 121.746 120.300 -0.136 0.000 2.558 322 Y HA 0.670 5.219 4.550 -0.001 0.000 0.333 322 Y C -3.185 172.486 175.900 -0.382 0.000 1.125 322 Y CA -2.614 55.285 58.100 -0.335 0.000 1.039 322 Y CB 0.332 38.600 38.460 -0.320 0.000 1.331 322 Y HN 0.396 nan 8.280 nan 0.000 0.456 323 P HA 0.049 nan 4.420 nan 0.000 0.269 323 P C 0.830 178.115 177.300 -0.024 0.000 1.215 323 P CA -0.106 62.879 63.100 -0.193 0.000 0.780 323 P CB 1.718 33.314 31.700 -0.173 0.000 0.898 324 I N 2.755 123.319 120.570 -0.010 0.000 2.530 324 I HA -0.237 3.932 4.170 -0.001 0.000 0.257 324 I C 2.180 178.352 176.117 0.092 0.000 1.179 324 I CA 1.541 62.877 61.300 0.059 0.000 1.440 324 I CB -0.837 37.170 38.000 0.012 0.000 1.087 324 I HN 0.437 nan 8.210 nan 0.000 0.440 325 A N -1.011 121.856 122.820 0.079 0.000 2.131 325 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 325 A C 2.087 179.782 177.584 0.185 0.000 1.158 325 A CA 1.633 53.736 52.037 0.109 0.000 0.665 325 A CB -1.225 17.840 19.000 0.108 0.000 0.795 325 A HN 0.684 nan 8.150 nan 0.000 0.460 326 H N -1.463 117.618 119.070 0.018 0.000 2.547 326 H HA 0.205 4.761 4.556 -0.001 0.000 0.272 326 H C -0.051 175.210 175.328 -0.112 0.000 0.989 326 H CA -0.197 55.809 56.048 -0.070 0.000 1.214 326 H CB 0.085 29.748 29.762 -0.165 0.000 1.389 326 H HN 0.322 nan 8.280 nan 0.000 0.577 327 L N 0.858 122.127 121.223 0.077 0.000 2.325 327 L HA 0.061 4.400 4.340 -0.001 0.000 0.279 327 L C 1.287 178.163 176.870 0.010 0.000 1.054 327 L CA -0.297 54.555 54.840 0.020 0.000 0.804 327 L CB 1.926 44.022 42.059 0.062 0.000 1.200 327 L HN 0.121 nan 8.230 nan 0.000 0.436 328 E N 1.495 121.687 120.200 -0.014 0.000 2.079 328 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 328 E C 0.515 177.109 176.600 -0.011 0.000 0.961 328 E CA 0.625 57.016 56.400 -0.016 0.000 0.823 328 E CB 0.236 29.918 29.700 -0.030 0.000 0.789 328 E HN 0.533 nan 8.360 nan 0.000 0.459 329 N N 1.180 119.871 118.700 -0.015 0.000 3.103 329 N HA 0.031 4.770 4.740 -0.001 0.000 0.305 329 N C -0.674 174.832 175.510 -0.006 0.000 1.232 329 N CA -0.119 52.922 53.050 -0.014 0.000 1.190 329 N CB -0.199 38.273 38.487 -0.024 0.000 1.461 329 N HN -0.106 nan 8.380 nan 0.000 0.538 330 V N -1.403 118.513 119.914 0.003 0.000 3.040 330 V HA 0.587 4.707 4.120 -0.001 0.000 0.312 330 V C -0.079 176.022 176.094 0.012 0.000 1.115 330 V CA -1.067 61.240 62.300 0.011 0.000 0.998 330 V CB 1.645 33.482 31.823 0.023 0.000 1.042 330 V HN -0.144 nan 8.190 nan 0.000 0.433 331 V N 2.617 122.542 119.914 0.018 0.000 2.370 331 V HA 0.163 4.282 4.120 -0.001 0.000 0.257 331 V C 1.586 177.690 176.094 0.017 0.000 1.064 331 V CA 0.663 62.974 62.300 0.018 0.000 0.975 331 V CB -0.138 31.701 31.823 0.026 0.000 1.067 331 V HN 1.165 nan 8.190 nan 0.000 0.485 332 E N 4.583 124.787 120.200 0.007 0.000 2.113 332 E HA -0.296 4.053 4.350 -0.001 0.000 0.210 332 E C 2.196 178.788 176.600 -0.013 0.000 1.040 332 E CA 2.449 58.847 56.400 -0.002 0.000 0.847 332 E CB -0.089 29.607 29.700 -0.007 0.000 0.755 332 E HN 0.858 nan 8.360 nan 0.000 0.459 333 S N -1.578 114.118 115.700 -0.007 0.000 2.481 333 S HA 0.067 4.536 4.470 -0.001 0.000 0.231 333 S C 1.781 176.388 174.600 0.012 0.000 0.996 333 S CA 0.807 58.997 58.200 -0.017 0.000 0.942 333 S CB -0.225 62.975 63.200 -0.001 0.000 0.768 333 S HN 0.748 nan 8.310 nan 0.000 0.520 334 G N 0.028 108.855 108.800 0.045 0.000 2.155 334 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.257 334 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.257 334 G C -0.021 174.977 174.900 0.163 0.000 0.983 334 G CA 0.243 45.400 45.100 0.096 0.000 0.676 334 G HN 0.895 nan 8.290 nan 0.000 0.528 335 V N -0.542 119.448 119.914 0.126 0.000 2.789 335 V HA 0.966 5.085 4.120 -0.001 0.000 0.311 335 V C 0.318 176.462 176.094 0.083 0.000 1.073 335 V CA -0.037 62.356 62.300 0.154 0.000 0.921 335 V CB 1.682 33.591 31.823 0.143 0.000 1.009 335 V HN 1.499 nan 8.190 nan 0.000 0.426 336 A N 2.415 125.271 122.820 0.059 0.000 2.534 336 A HA 0.976 5.296 4.320 -0.001 0.000 0.300 336 A C 0.196 177.738 177.584 -0.069 0.000 1.223 336 A CA -0.054 51.979 52.037 -0.007 0.000 0.666 336 A CB 0.950 19.933 19.000 -0.029 0.000 1.316 336 A HN 1.225 nan 8.150 nan 0.000 0.468 337 G N -1.089 107.649 108.800 -0.103 0.000 2.486 337 G HA2 0.468 4.427 3.960 -0.001 0.000 0.272 337 G HA3 0.468 4.427 3.960 -0.001 0.000 0.272 337 G C -0.274 174.441 174.900 -0.309 0.000 1.426 337 G CA -0.339 44.648 45.100 -0.189 0.000 1.058 337 G HN 0.684 nan 8.290 nan 0.000 0.531 338 H N 0.277 119.286 119.070 -0.100 0.000 2.582 338 H HA 0.247 4.803 4.556 -0.001 0.000 0.345 338 H C -1.927 173.223 175.328 -0.296 0.000 1.104 338 H CA -1.422 54.490 56.048 -0.226 0.000 1.390 338 H CB 1.004 30.691 29.762 -0.124 0.000 1.461 338 H HN 0.084 nan 8.280 nan 0.000 0.551 339 P HA 0.008 nan 4.420 nan 0.000 0.264 339 P C 0.734 177.934 177.300 -0.166 0.000 1.193 339 P CA -0.005 62.853 63.100 -0.403 0.000 0.763 339 P CB 0.909 32.175 31.700 -0.723 0.000 0.810 340 R N 2.159 122.590 120.500 -0.115 0.000 2.225 340 R HA 0.404 4.743 4.340 -0.001 0.000 0.194 340 R C 0.399 176.646 176.300 -0.088 0.000 0.957 340 R CA 0.209 56.279 56.100 -0.049 0.000 1.042 340 R CB -0.006 30.288 30.300 -0.011 0.000 1.004 340 R HN 0.481 nan 8.270 nan 0.000 0.509 341 A N 0.958 123.688 122.820 -0.151 0.000 2.427 341 A HA 0.714 5.033 4.320 -0.001 0.000 0.298 341 A C -0.970 176.344 177.584 -0.450 0.000 1.036 341 A CA -0.565 51.308 52.037 -0.273 0.000 0.701 341 A CB 1.405 20.326 19.000 -0.130 0.000 1.250 341 A HN 0.072 nan 8.150 nan 0.000 0.412 342 I N 1.678 121.871 120.570 -0.628 0.000 2.498 342 I HA 0.512 4.682 4.170 -0.001 0.000 0.290 342 I C -1.425 174.233 176.117 -0.765 0.000 1.032 342 I CA -0.379 60.614 61.300 -0.511 0.000 1.073 342 I CB 1.908 39.746 38.000 -0.270 0.000 1.251 342 I HN 0.570 nan 8.210 nan 0.000 0.426 343 F N 5.402 125.235 119.950 -0.195 0.000 2.482 343 F HA 0.516 5.042 4.527 -0.001 0.000 0.331 343 F C -0.512 175.440 175.800 0.254 0.000 1.115 343 F CA -0.613 57.357 58.000 -0.050 0.000 0.955 343 F CB 1.332 40.281 39.000 -0.086 0.000 1.136 343 F HN 0.137 nan 8.300 nan 0.000 0.452 344 F N 4.237 124.352 119.950 0.276 0.000 2.361 344 F HA 0.481 5.008 4.527 -0.001 0.000 0.364 344 F C -0.195 175.759 175.800 0.255 0.000 1.117 344 F CA -1.590 56.551 58.000 0.235 0.000 1.071 344 F CB 0.887 40.117 39.000 0.385 0.000 1.188 344 F HN 0.183 nan 8.300 nan 0.000 0.464 345 L N 3.003 124.448 121.223 0.371 0.000 2.307 345 L HA 0.626 4.965 4.340 -0.001 0.000 0.282 345 L C 0.038 177.085 176.870 0.295 0.000 1.051 345 L CA -0.339 54.669 54.840 0.279 0.000 0.804 345 L CB 1.488 43.660 42.059 0.188 0.000 1.197 345 L HN 0.448 nan 8.230 nan 0.000 0.431 346 S N 1.499 117.340 115.700 0.236 0.000 2.575 346 S HA 0.590 5.060 4.470 -0.001 0.000 0.278 346 S C -0.306 174.365 174.600 0.119 0.000 1.139 346 S CA -0.605 57.705 58.200 0.182 0.000 0.954 346 S CB 2.008 65.402 63.200 0.323 0.000 1.054 346 S HN 0.672 nan 8.310 nan 0.000 0.483 347 A N 2.326 125.182 122.820 0.059 0.000 2.774 347 A HA 0.413 4.733 4.320 -0.001 0.000 0.326 347 A C -0.247 177.496 177.584 0.265 0.000 1.478 347 A CA -0.451 51.678 52.037 0.154 0.000 1.099 347 A CB -0.435 18.666 19.000 0.168 0.000 1.148 347 A HN 0.675 nan 8.150 nan 0.000 0.519 348 D N 2.910 123.525 120.400 0.359 0.000 2.383 348 D HA 0.377 5.016 4.640 -0.001 0.000 0.245 348 D C 1.130 177.814 176.300 0.641 0.000 1.263 348 D CA 0.546 54.861 54.000 0.524 0.000 0.936 348 D CB 0.796 41.933 40.800 0.560 0.000 1.053 348 D HN 0.415 nan 8.370 nan 0.000 0.507 349 A N 3.629 126.742 122.820 0.489 0.000 2.209 349 A HA -0.109 4.210 4.320 -0.001 0.000 0.212 349 A C 1.113 178.785 177.584 0.146 0.000 1.158 349 A CA 0.573 52.669 52.037 0.100 0.000 0.742 349 A CB -0.499 18.256 19.000 -0.408 0.000 0.790 349 A HN 0.655 nan 8.150 nan 0.000 0.472 350 Y N -0.546 119.926 120.300 0.286 0.000 2.546 350 Y HA 0.267 4.816 4.550 -0.001 0.000 0.287 350 Y C 1.909 178.084 175.900 0.459 0.000 1.158 350 Y CA 0.153 58.444 58.100 0.319 0.000 1.307 350 Y CB -0.251 38.395 38.460 0.310 0.000 1.036 350 Y HN 0.429 nan 8.280 nan 0.000 0.532 351 G N -0.076 109.089 108.800 0.607 0.000 2.249 351 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.273 351 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.273 351 G C 0.738 176.112 174.900 0.790 0.000 1.036 351 G CA 0.607 46.107 45.100 0.666 0.000 0.824 351 G HN 0.299 nan 8.290 nan 0.000 0.504 352 V N -0.005 120.230 119.914 0.535 0.000 2.627 352 V HA 0.279 4.398 4.120 -0.001 0.000 0.239 352 V C 1.934 178.216 176.094 0.313 0.000 1.077 352 V CA 0.922 63.425 62.300 0.337 0.000 1.103 352 V CB -0.227 31.686 31.823 0.150 0.000 0.802 352 V HN 0.415 nan 8.190 nan 0.000 0.482 353 L N 3.353 124.690 121.223 0.191 0.000 2.514 353 L HA 0.147 4.486 4.340 -0.001 0.000 0.280 353 L C -1.955 174.961 176.870 0.077 0.000 1.223 353 L CA -1.062 53.813 54.840 0.059 0.000 0.864 353 L CB -0.163 41.919 42.059 0.038 0.000 1.118 353 L HN 0.180 nan 8.230 nan 0.000 0.494 354 P HA 0.142 nan 4.420 nan 0.000 0.276 354 P C -2.191 174.989 177.300 -0.200 0.000 1.252 354 P CA -1.623 61.454 63.100 -0.038 0.000 0.802 354 P CB 0.292 31.985 31.700 -0.013 0.000 1.035 355 P HA -0.043 nan 4.420 nan 0.000 0.217 355 P C 0.648 177.759 177.300 -0.315 0.000 1.148 355 P CA 1.647 64.387 63.100 -0.601 0.000 0.828 355 P CB 0.473 31.738 31.700 -0.725 0.000 0.783 356 I N -2.281 118.168 120.570 -0.201 0.000 2.785 356 I HA 0.570 4.740 4.170 -0.001 0.000 0.293 356 I C -2.028 174.001 176.117 -0.147 0.000 1.446 356 I CA -1.157 60.065 61.300 -0.131 0.000 1.028 356 I CB 2.175 40.131 38.000 -0.073 0.000 1.349 356 I HN -0.160 nan 8.210 nan 0.000 0.438 357 A N 6.250 128.952 122.820 -0.198 0.000 2.486 357 A HA 0.715 5.035 4.320 -0.001 0.000 0.300 357 A C -1.288 176.221 177.584 -0.125 0.000 1.048 357 A CA -0.665 51.176 52.037 -0.327 0.000 0.696 357 A CB 1.883 20.147 19.000 -1.226 0.000 1.278 357 A HN 0.746 nan 8.150 nan 0.000 0.405 358 R N 1.936 122.414 120.500 -0.038 0.000 2.254 358 R HA 0.616 4.955 4.340 -0.001 0.000 0.318 358 R C -1.100 175.086 176.300 -0.190 0.000 1.031 358 R CA -0.335 55.657 56.100 -0.180 0.000 0.905 358 R CB 0.417 30.587 30.300 -0.217 0.000 1.050 358 R HN 0.710 nan 8.270 nan 0.000 0.456 359 L N 3.038 124.120 121.223 -0.235 0.000 2.334 359 L HA 0.407 4.747 4.340 -0.001 0.000 0.275 359 L C 0.588 177.402 176.870 -0.094 0.000 1.036 359 L CA -0.834 53.963 54.840 -0.072 0.000 0.807 359 L CB 1.783 43.845 42.059 0.007 0.000 1.231 359 L HN 0.742 nan 8.230 nan 0.000 0.438 360 S N 1.108 116.804 115.700 -0.006 0.000 2.645 360 S HA 0.334 4.803 4.470 -0.001 0.000 0.266 360 S C -2.028 172.569 174.600 -0.005 0.000 1.258 360 S CA -1.089 57.094 58.200 -0.030 0.000 0.990 360 S CB 1.161 64.358 63.200 -0.006 0.000 0.967 360 S HN 0.401 nan 8.310 nan 0.000 0.556 361 P HA -0.041 nan 4.420 nan 0.000 0.217 361 P C 0.947 178.272 177.300 0.041 0.000 1.150 361 P CA 1.156 64.249 63.100 -0.013 0.000 0.832 361 P CB 0.001 31.675 31.700 -0.043 0.000 0.787 362 E N -0.220 120.006 120.200 0.043 0.000 2.072 362 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 362 E C 1.927 178.617 176.600 0.149 0.000 0.985 362 E CA 1.164 57.607 56.400 0.071 0.000 0.801 362 E CB -0.763 28.954 29.700 0.028 0.000 0.750 362 E HN 0.388 nan 8.360 nan 0.000 0.452 363 E N 0.276 120.580 120.200 0.173 0.000 2.106 363 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 363 E C 2.007 178.913 176.600 0.509 0.000 0.984 363 E CA 0.840 57.440 56.400 0.333 0.000 0.806 363 E CB -0.127 29.782 29.700 0.349 0.000 0.750 363 E HN 0.272 nan 8.360 nan 0.000 0.458 364 A N 1.013 124.047 122.820 0.356 0.000 1.902 364 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 364 A C 2.141 180.052 177.584 0.546 0.000 1.181 364 A CA 1.370 53.670 52.037 0.439 0.000 0.623 364 A CB -0.403 18.688 19.000 0.151 0.000 0.818 364 A HN 0.146 nan 8.150 nan 0.000 0.443 365 M N -2.497 117.307 119.600 0.341 0.000 2.175 365 M HA -0.086 4.394 4.480 -0.001 0.000 0.264 365 M C 2.224 178.728 176.300 0.340 0.000 1.063 365 M CA 1.602 57.095 55.300 0.322 0.000 1.119 365 M CB -0.398 32.319 32.600 0.195 0.000 1.377 365 M HN 0.616 nan 8.290 nan 0.000 0.415 366 Y N 0.002 120.406 120.300 0.173 0.000 2.163 366 Y HA -0.256 4.293 4.550 -0.001 0.000 0.288 366 Y C 1.846 177.717 175.900 -0.049 0.000 1.136 366 Y CA 1.734 59.835 58.100 0.003 0.000 1.147 366 Y CB -0.335 37.977 38.460 -0.246 0.000 0.987 366 Y HN 0.082 nan 8.280 nan 0.000 0.509 367 Y N -1.576 119.009 120.300 0.474 0.000 2.439 367 Y HA -0.140 4.410 4.550 -0.001 0.000 0.292 367 Y C 2.112 178.058 175.900 0.077 0.000 1.130 367 Y CA 1.155 59.502 58.100 0.412 0.000 1.254 367 Y CB -0.725 38.101 38.460 0.611 0.000 1.000 367 Y HN 0.285 nan 8.280 nan 0.000 0.554 368 F N 0.022 119.962 119.950 -0.018 0.000 2.163 368 F HA -0.143 4.384 4.527 -0.001 0.000 0.297 368 F C 1.745 177.350 175.800 -0.326 0.000 1.094 368 F CA 1.392 59.193 58.000 -0.331 0.000 1.290 368 F CB -0.566 38.403 39.000 -0.052 0.000 1.017 368 F HN -0.069 nan 8.300 nan 0.000 0.483 369 L N -0.647 120.427 121.223 -0.248 0.000 2.201 369 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 369 L C 2.404 179.019 176.870 -0.425 0.000 1.105 369 L CA 1.161 55.751 54.840 -0.417 0.000 0.775 369 L CB -0.663 41.264 42.059 -0.219 0.000 0.913 369 L HN 0.117 nan 8.230 nan 0.000 0.440 370 S N -0.328 115.205 115.700 -0.278 0.000 2.362 370 S HA 0.012 4.481 4.470 -0.001 0.000 0.221 370 S C 1.361 175.910 174.600 -0.086 0.000 1.032 370 S CA 0.752 58.938 58.200 -0.023 0.000 0.973 370 S CB -0.324 63.094 63.200 0.363 0.000 0.849 370 S HN 0.567 nan 8.310 nan 0.000 0.465 371 G N 1.631 110.133 108.800 -0.495 0.000 2.359 371 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.298 371 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.298 371 G C -0.271 174.466 174.900 -0.272 0.000 1.030 371 G CA 0.309 44.838 45.100 -0.952 0.000 1.149 371 G HN 0.511 nan 8.290 nan 0.000 0.512 372 Y N 0.584 120.803 120.300 -0.135 0.000 2.301 372 Y HA 0.679 5.229 4.550 -0.001 0.000 0.325 372 Y C 0.522 176.390 175.900 -0.054 0.000 1.203 372 Y CA 0.185 58.139 58.100 -0.244 0.000 1.255 372 Y CB 1.951 40.344 38.460 -0.112 0.000 1.232 372 Y HN 0.503 nan 8.280 nan 0.000 0.501 373 T N 3.585 117.379 114.554 -1.267 0.000 2.907 373 T HA 0.664 5.013 4.350 -0.001 0.000 0.344 373 T C -2.048 172.138 174.700 -0.856 0.000 1.675 373 T CA -0.161 61.371 62.100 -0.946 0.000 1.076 373 T CB 0.291 68.985 68.868 -0.291 0.000 1.483 373 T HN 1.006 nan 8.240 nan 0.000 0.487 374 A N 3.464 126.021 122.820 -0.438 0.000 2.355 374 A HA 0.923 5.242 4.320 -0.001 0.000 0.317 374 A C -0.510 177.032 177.584 -0.071 0.000 1.094 374 A CA -0.804 51.153 52.037 -0.134 0.000 0.764 374 A CB 1.099 20.180 19.000 0.136 0.000 1.230 374 A HN 0.637 nan 8.150 nan 0.000 0.448 375 R N 0.633 121.083 120.500 -0.084 0.000 2.540 375 R HA 0.803 5.142 4.340 -0.001 0.000 0.287 375 R C -0.590 175.580 176.300 -0.216 0.000 0.980 375 R CA -0.569 55.471 56.100 -0.101 0.000 0.966 375 R CB 1.417 31.678 30.300 -0.064 0.000 1.106 375 R HN 0.868 nan 8.270 nan 0.000 0.480 387 R N 0.512 120.962 120.500 -0.082 0.000 2.439 387 R HA 0.829 5.169 4.340 -0.001 0.000 0.310 387 R C -0.254 176.126 176.300 0.135 0.000 0.955 387 R CA -0.750 55.386 56.100 0.060 0.000 0.853 387 R CB 1.803 32.110 30.300 0.011 0.000 1.171 387 R HN 0.517 nan 8.270 nan 0.000 0.449 388 A N 2.653 125.641 122.820 0.279 0.000 2.388 388 A HA 0.445 4.764 4.320 -0.001 0.000 0.257 388 A C -0.347 177.248 177.584 0.017 0.000 1.095 388 A CA -0.141 52.019 52.037 0.205 0.000 0.791 388 A CB 0.869 20.053 19.000 0.307 0.000 1.029 388 A HN 0.761 nan 8.150 nan 0.000 0.489 389 T N 1.790 116.198 114.554 -0.242 0.000 2.861 389 T HA 0.627 4.976 4.350 -0.001 0.000 0.287 389 T C -1.234 173.210 174.700 -0.427 0.000 1.003 389 T CA 0.089 62.083 62.100 -0.176 0.000 0.977 389 T CB 0.465 69.261 68.868 -0.121 0.000 0.996 389 T HN 0.360 nan 8.240 nan 0.000 0.448 390 F N 1.421 121.370 119.950 -0.001 0.000 2.518 390 F HA 0.586 5.113 4.527 -0.001 0.000 0.323 390 F C 0.452 176.215 175.800 -0.060 0.000 1.129 390 F CA -0.806 57.169 58.000 -0.041 0.000 0.920 390 F CB 2.188 41.156 39.000 -0.053 0.000 1.160 390 F HN 0.421 nan 8.300 nan 0.000 0.440 391 S N 2.906 118.610 115.700 0.007 0.000 2.664 391 S HA 0.691 5.160 4.470 -0.001 0.000 0.262 391 S C -0.296 174.167 174.600 -0.228 0.000 1.229 391 S CA -0.598 57.569 58.200 -0.054 0.000 1.151 391 S CB 0.228 63.422 63.200 -0.010 0.000 1.054 391 S HN 0.881 nan 8.310 nan 0.000 0.483 392 A N 2.575 125.233 122.820 -0.269 0.000 2.608 392 A HA 0.156 4.475 4.320 -0.001 0.000 0.239 392 A C 1.490 178.732 177.584 -0.569 0.000 1.018 392 A CA 0.799 52.513 52.037 -0.538 0.000 0.766 392 A CB -1.338 17.205 19.000 -0.761 0.000 0.928 392 A HN 1.871 nan 8.150 nan 0.000 0.512 393 C N 0.512 119.271 119.300 -0.900 0.000 4.265 393 C HA -0.240 4.219 4.460 -0.001 0.000 0.287 393 C C 0.791 175.614 174.990 -0.279 0.000 1.451 393 C CA 0.813 59.138 59.018 -1.155 0.000 1.966 393 C CB -3.225 24.033 27.740 -0.804 0.000 1.302 393 C HN 1.741 nan 8.230 nan 0.000 0.794 394 F N -2.262 117.575 119.950 -0.187 0.000 3.034 394 F HA -0.105 4.421 4.527 -0.001 0.000 0.286 394 F C 1.054 177.051 175.800 0.328 0.000 0.804 394 F CA 1.689 59.742 58.000 0.088 0.000 1.161 394 F CB -1.603 37.532 39.000 0.225 0.000 1.317 394 F HN 0.842 nan 8.300 nan 0.000 0.453 395 G N -1.595 107.402 108.800 0.329 0.000 5.153 395 G HA2 0.522 4.481 3.960 -0.001 0.000 0.213 395 G HA3 0.522 4.481 3.960 -0.001 0.000 0.213 395 G C 0.642 175.568 174.900 0.045 0.000 1.576 395 G CA 0.060 45.445 45.100 0.476 0.000 0.640 395 G HN 0.653 nan 8.290 nan 0.000 0.237 396 A N 1.356 124.115 122.820 -0.102 0.000 1.927 396 A HA 0.010 4.330 4.320 -0.001 0.000 0.220 396 A C 0.465 177.880 177.584 -0.281 0.000 1.185 396 A CA 2.193 54.123 52.037 -0.177 0.000 0.639 396 A CB -0.838 18.103 19.000 -0.099 0.000 0.820 396 A HN 0.379 nan 8.150 nan 0.000 0.451 397 P HA -0.078 nan 4.420 nan 0.000 0.225 397 P C 0.248 177.112 177.300 -0.725 0.000 1.148 397 P CA 0.808 63.474 63.100 -0.724 0.000 0.779 397 P CB -0.101 30.989 31.700 -1.017 0.000 0.780 398 F N -1.883 118.031 119.950 -0.060 0.000 2.647 398 F HA 0.264 4.791 4.527 -0.001 0.000 0.300 398 F C 0.588 176.245 175.800 -0.238 0.000 1.106 398 F CA -0.487 57.425 58.000 -0.146 0.000 1.313 398 F CB -0.576 38.306 39.000 -0.196 0.000 1.007 398 F HN -0.258 nan 8.300 nan 0.000 0.536 399 L N 2.379 123.540 121.223 -0.105 0.000 2.277 399 L HA 0.342 4.681 4.340 -0.001 0.000 0.284 399 L C -1.753 175.167 176.870 0.083 0.000 1.028 399 L CA -1.622 53.159 54.840 -0.098 0.000 0.835 399 L CB 1.389 43.320 42.059 -0.214 0.000 1.215 399 L HN -0.166 nan 8.230 nan 0.000 0.425 400 P HA -0.006 nan 4.420 nan 0.000 0.220 400 P C 0.363 177.742 177.300 0.132 0.000 1.152 400 P CA 1.131 64.303 63.100 0.120 0.000 0.812 400 P CB 0.355 32.133 31.700 0.130 0.000 0.792 401 M N -1.917 117.851 119.600 0.279 0.000 2.494 401 M HA 0.185 4.665 4.480 -0.001 0.000 0.300 401 M C 0.756 177.223 176.300 0.278 0.000 1.189 401 M CA -0.801 54.631 55.300 0.219 0.000 0.982 401 M CB 0.416 33.035 32.600 0.032 0.000 1.534 401 M HN -0.082 nan 8.290 nan 0.000 0.488 402 H N 1.774 120.842 119.070 -0.004 0.000 2.928 402 H HA 0.045 4.600 4.556 -0.001 0.000 0.338 402 H C -2.006 173.227 175.328 -0.159 0.000 1.047 402 H CA -0.690 55.168 56.048 -0.317 0.000 1.435 402 H CB 0.929 30.354 29.762 -0.562 0.000 1.428 402 H HN 0.290 nan 8.280 nan 0.000 0.590 403 P HA -0.145 nan 4.420 nan 0.000 0.217 403 P C 1.401 178.730 177.300 0.048 0.000 1.148 403 P CA 1.925 64.918 63.100 -0.178 0.000 0.834 403 P CB -0.089 31.160 31.700 -0.753 0.000 0.783 404 G N -0.538 108.362 108.800 0.167 0.000 2.475 404 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 404 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 404 G C 1.571 176.488 174.900 0.027 0.000 1.125 404 G CA 0.732 45.894 45.100 0.103 0.000 0.755 404 G HN 0.190 nan 8.290 nan 0.000 0.565 405 V N -0.230 119.663 119.914 -0.035 0.000 2.358 405 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 405 V C 2.397 178.397 176.094 -0.157 0.000 1.047 405 V CA 1.549 63.738 62.300 -0.185 0.000 1.035 405 V CB -0.707 30.890 31.823 -0.376 0.000 0.658 405 V HN 0.465 nan 8.190 nan 0.000 0.452 406 Y N 0.655 121.061 120.300 0.176 0.000 2.242 406 Y HA -0.048 4.501 4.550 -0.001 0.000 0.291 406 Y C 2.539 178.675 175.900 0.393 0.000 1.137 406 Y CA 1.140 59.479 58.100 0.397 0.000 1.181 406 Y CB -0.969 37.802 38.460 0.517 0.000 0.989 406 Y HN 0.172 nan 8.280 nan 0.000 0.527 407 A N 0.458 123.564 122.820 0.476 0.000 1.902 407 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 407 A C 2.309 179.930 177.584 0.061 0.000 1.181 407 A CA 1.857 54.108 52.037 0.358 0.000 0.623 407 A CB -0.733 18.436 19.000 0.282 0.000 0.818 407 A HN 0.434 nan 8.150 nan 0.000 0.443 408 R N -0.828 119.679 120.500 0.011 0.000 2.081 408 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 408 R C 2.177 178.372 176.300 -0.175 0.000 1.131 408 R CA 1.859 57.914 56.100 -0.074 0.000 0.960 408 R CB -0.325 29.930 30.300 -0.077 0.000 0.856 408 R HN 0.575 nan 8.270 nan 0.000 0.436 409 M N 0.315 119.788 119.600 -0.212 0.000 2.086 409 M HA -0.188 4.292 4.480 -0.001 0.000 0.261 409 M C 2.302 178.165 176.300 -0.728 0.000 1.067 409 M CA 1.262 56.337 55.300 -0.375 0.000 1.116 409 M CB -0.405 32.059 32.600 -0.228 0.000 1.348 409 M HN 0.224 nan 8.290 nan 0.000 0.407 410 L N 0.838 121.477 121.223 -0.973 0.000 2.012 410 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 410 L C 2.333 178.901 176.870 -0.504 0.000 1.073 410 L CA 2.355 56.582 54.840 -1.021 0.000 0.748 410 L CB -1.326 40.225 42.059 -0.848 0.000 0.891 410 L HN 0.264 nan 8.230 nan 0.000 0.431 411 G N -1.151 107.461 108.800 -0.314 0.000 2.440 411 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 411 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 411 G C 1.407 176.171 174.900 -0.226 0.000 1.154 411 G CA 0.923 45.907 45.100 -0.194 0.000 0.767 411 G HN 0.595 nan 8.290 nan 0.000 0.552 412 E N 0.266 120.303 120.200 -0.272 0.000 2.077 412 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 412 E C 2.570 178.970 176.600 -0.334 0.000 0.989 412 E CA 0.786 57.027 56.400 -0.264 0.000 0.800 412 E CB -0.047 29.503 29.700 -0.249 0.000 0.746 412 E HN 0.194 nan 8.360 nan 0.000 0.452 413 K N 0.769 120.876 120.400 -0.489 0.000 2.057 413 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 413 K C 2.176 178.561 176.600 -0.359 0.000 1.049 413 K CA 0.832 56.719 56.287 -0.666 0.000 0.931 413 K CB -0.282 31.389 32.500 -1.382 0.000 0.714 413 K HN 0.221 nan 8.250 nan 0.000 0.440 414 I N 0.573 121.004 120.570 -0.231 0.000 2.179 414 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 414 I C 2.440 178.511 176.117 -0.077 0.000 1.088 414 I CA 1.261 62.530 61.300 -0.052 0.000 1.357 414 I CB -0.227 37.732 38.000 -0.067 0.000 1.051 414 I HN 0.133 nan 8.210 nan 0.000 0.409 415 R N 0.546 120.966 120.500 -0.133 0.000 2.120 415 R HA -0.186 4.154 4.340 -0.001 0.000 0.234 415 R C 2.281 178.483 176.300 -0.164 0.000 1.123 415 R CA 1.230 57.252 56.100 -0.130 0.000 0.975 415 R CB -0.172 30.051 30.300 -0.129 0.000 0.866 415 R HN 0.297 nan 8.270 nan 0.000 0.446 416 K N -0.556 119.697 120.400 -0.245 0.000 2.211 416 K HA -0.051 4.269 4.320 -0.001 0.000 0.201 416 K C 1.203 177.523 176.600 -0.467 0.000 1.052 416 K CA 0.903 56.960 56.287 -0.383 0.000 0.973 416 K CB 0.333 32.511 32.500 -0.536 0.000 0.766 416 K HN 0.271 nan 8.250 nan 0.000 0.466 417 H N -0.616 118.399 119.070 -0.091 0.000 2.705 417 H HA 0.263 4.819 4.556 -0.001 0.000 0.269 417 H C 0.131 175.473 175.328 0.024 0.000 0.998 417 H CA 0.601 56.638 56.048 -0.018 0.000 1.193 417 H CB 0.937 30.762 29.762 0.104 0.000 1.485 417 H HN 0.267 nan 8.280 nan 0.000 0.521 418 A N 2.178 125.039 122.820 0.069 0.000 2.560 418 A HA -0.153 4.166 4.320 -0.001 0.000 0.299 418 A C -2.015 175.586 177.584 0.028 0.000 1.484 418 A CA 0.164 52.214 52.037 0.021 0.000 0.749 418 A CB -1.678 17.315 19.000 -0.011 0.000 1.072 418 A HN 0.306 nan 8.150 nan 0.000 0.426 419 P HA 0.489 nan 4.420 nan 0.000 0.281 419 P C -0.320 176.898 177.300 -0.138 0.000 1.264 419 P CA -0.554 62.537 63.100 -0.015 0.000 0.824 419 P CB 0.763 32.477 31.700 0.023 0.000 1.092 420 R N 0.547 120.919 120.500 -0.215 0.000 2.357 420 R HA 0.466 4.805 4.340 -0.001 0.000 0.296 420 R C -0.582 175.329 176.300 -0.648 0.000 1.052 420 R CA -0.725 55.121 56.100 -0.423 0.000 0.988 420 R CB 0.664 30.750 30.300 -0.356 0.000 1.025 420 R HN 0.294 nan 8.270 nan 0.000 0.469 421 V N 5.102 124.536 119.914 -0.800 0.000 2.487 421 V HA 0.444 4.563 4.120 -0.001 0.000 0.298 421 V C -0.970 174.574 176.094 -0.916 0.000 1.028 421 V CA -0.781 61.047 62.300 -0.787 0.000 0.860 421 V CB 1.360 32.845 31.823 -0.563 0.000 0.991 421 V HN 0.578 nan 8.190 nan 0.000 0.427 422 Y N 3.919 123.888 120.300 -0.551 0.000 2.536 422 Y HA 0.724 5.273 4.550 -0.001 0.000 0.347 422 Y C -0.391 175.393 175.900 -0.193 0.000 1.000 422 Y CA -1.080 56.826 58.100 -0.324 0.000 1.051 422 Y CB 1.993 40.331 38.460 -0.203 0.000 1.259 422 Y HN 0.514 nan 8.280 nan 0.000 0.468 423 L N 3.054 124.290 121.223 0.022 0.000 2.287 423 L HA 0.747 5.086 4.340 -0.001 0.000 0.287 423 L C -1.346 175.544 176.870 0.034 0.000 1.022 423 L CA -0.614 54.265 54.840 0.064 0.000 0.814 423 L CB 1.029 42.994 42.059 -0.156 0.000 1.217 423 L HN 0.460 nan 8.230 nan 0.000 0.420 424 V N 4.551 124.548 119.914 0.139 0.000 2.448 424 V HA 0.436 4.555 4.120 -0.001 0.000 0.295 424 V C -0.274 175.841 176.094 0.035 0.000 1.025 424 V CA -0.763 61.573 62.300 0.061 0.000 0.859 424 V CB 1.563 33.457 31.823 0.118 0.000 0.988 424 V HN 0.792 nan 8.190 nan 0.000 0.431 425 N N 3.042 121.694 118.700 -0.079 0.000 2.437 425 N HA 0.181 4.920 4.740 -0.001 0.000 0.243 425 N C 0.789 176.229 175.510 -0.117 0.000 1.041 425 N CA -0.037 52.980 53.050 -0.055 0.000 0.940 425 N CB 1.330 39.770 38.487 -0.079 0.000 1.133 425 N HN 0.793 nan 8.380 nan 0.000 0.506 426 T N -0.155 114.387 114.554 -0.021 0.000 3.186 426 T HA 0.335 4.685 4.350 -0.001 0.000 0.257 426 T C 1.043 175.685 174.700 -0.097 0.000 1.029 426 T CA -0.166 61.915 62.100 -0.032 0.000 0.916 426 T CB 0.156 69.016 68.868 -0.014 0.000 1.041 426 T HN 0.313 nan 8.240 nan 0.000 0.562 427 G N 0.395 109.172 108.800 -0.039 0.000 3.348 427 G HA2 0.501 4.460 3.960 -0.001 0.000 0.180 427 G HA3 0.501 4.460 3.960 -0.001 0.000 0.180 427 G C -0.446 174.310 174.900 -0.240 0.000 1.915 427 G CA -0.713 44.341 45.100 -0.076 0.000 0.937 427 G HN 0.457 nan 8.290 nan 0.000 0.564 428 W N -1.591 119.795 121.300 0.143 0.000 2.850 428 W HA 0.644 5.304 4.660 -0.001 0.000 0.349 428 W C -0.207 176.369 176.519 0.095 0.000 1.133 428 W CA -0.313 57.087 57.345 0.092 0.000 1.117 428 W CB 1.766 31.298 29.460 0.121 0.000 1.442 428 W HN 0.526 nan 8.180 nan 0.000 0.575 429 T N -1.778 112.884 114.554 0.179 0.000 2.693 429 T HA 0.436 4.786 4.350 -0.001 0.000 0.304 429 T C 0.206 174.914 174.700 0.014 0.000 1.471 429 T CA 0.518 62.727 62.100 0.181 0.000 0.993 429 T CB 0.943 69.934 68.868 0.204 0.000 1.554 429 T HN 1.023 nan 8.240 nan 0.000 0.496 430 G N -0.183 108.710 108.800 0.155 0.000 2.162 430 G HA2 0.295 4.254 3.960 -0.001 0.000 0.260 430 G HA3 0.295 4.254 3.960 -0.001 0.000 0.260 430 G C 1.116 175.763 174.900 -0.422 0.000 0.976 430 G CA 0.811 45.963 45.100 0.087 0.000 0.655 430 G HN 2.024 nan 8.290 nan 0.000 0.533 431 G N -1.469 106.702 108.800 -1.049 0.000 2.369 431 G HA2 0.533 4.493 3.960 -0.001 0.000 0.307 431 G HA3 0.533 4.493 3.960 -0.001 0.000 0.307 431 G C -3.115 171.228 174.900 -0.929 0.000 1.327 431 G CA 0.083 44.135 45.100 -1.747 0.000 0.963 431 G HN 0.683 nan 8.290 nan 0.000 0.590 432 P HA 0.297 nan 4.420 nan 0.000 0.274 432 P C -0.549 176.663 177.300 -0.146 0.000 1.246 432 P CA -0.315 62.702 63.100 -0.139 0.000 0.795 432 P CB 0.604 32.294 31.700 -0.016 0.000 1.006 433 Y N 0.800 120.948 120.300 -0.253 0.000 2.810 433 Y HA 0.187 4.737 4.550 -0.001 0.000 0.332 433 Y C 1.654 177.408 175.900 -0.244 0.000 1.243 433 Y CA 2.391 60.256 58.100 -0.393 0.000 1.537 433 Y CB -0.509 37.612 38.460 -0.565 0.000 1.265 433 Y HN 0.857 nan 8.280 nan 0.000 0.572 434 G N 2.837 111.126 108.800 -0.852 0.000 2.349 434 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.213 434 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.213 434 G C 0.545 175.280 174.900 -0.274 0.000 1.044 434 G CA 0.226 45.008 45.100 -0.530 0.000 0.633 434 G HN 0.716 nan 8.290 nan 0.000 0.506 435 V N 1.476 121.256 119.914 -0.224 0.000 2.922 435 V HA 0.473 4.592 4.120 -0.001 0.000 0.242 435 V C 2.215 178.240 176.094 -0.114 0.000 1.094 435 V CA 1.713 63.918 62.300 -0.158 0.000 1.106 435 V CB -0.021 31.694 31.823 -0.180 0.000 0.799 435 V HN 0.804 nan 8.190 nan 0.000 0.474 436 G N -0.322 108.401 108.800 -0.127 0.000 2.494 436 G HA2 0.405 4.364 3.960 -0.001 0.000 0.270 436 G HA3 0.405 4.364 3.960 -0.001 0.000 0.270 436 G C -0.717 174.334 174.900 0.251 0.000 1.423 436 G CA 0.250 45.370 45.100 0.034 0.000 1.055 436 G HN 0.438 nan 8.290 nan 0.000 0.536 437 Y N -3.112 117.291 120.300 0.170 0.000 2.615 437 Y HA 0.775 5.325 4.550 -0.001 0.000 0.341 437 Y C -0.276 175.745 175.900 0.202 0.000 1.089 437 Y CA -2.110 56.109 58.100 0.198 0.000 1.049 437 Y CB 0.921 39.410 38.460 0.049 0.000 1.296 437 Y HN 0.503 nan 8.280 nan 0.000 0.470 438 R N 1.678 122.167 120.500 -0.019 0.000 2.449 438 R HA 0.228 4.568 4.340 -0.001 0.000 0.296 438 R C -1.159 174.955 176.300 -0.310 0.000 1.047 438 R CA -0.527 55.261 56.100 -0.519 0.000 1.018 438 R CB -0.486 29.551 30.300 -0.438 0.000 0.962 438 R HN 0.703 nan 8.270 nan 0.000 0.428 439 F N 7.139 126.824 119.950 -0.441 0.000 2.602 439 F HA 0.180 4.707 4.527 -0.001 0.000 0.385 439 F C -1.553 174.163 175.800 -0.140 0.000 1.063 439 F CA -1.669 56.169 58.000 -0.270 0.000 1.233 439 F CB 0.343 39.226 39.000 -0.194 0.000 1.067 439 F HN 0.593 nan 8.300 nan 0.000 0.564 440 P HA -0.075 nan 4.420 nan 0.000 0.258 440 P C 1.084 178.285 177.300 -0.164 0.000 1.187 440 P CA 0.377 63.283 63.100 -0.322 0.000 0.767 440 P CB 0.473 31.949 31.700 -0.374 0.000 0.770 441 L N 6.258 127.440 121.223 -0.068 0.000 2.042 441 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 441 L C -0.704 176.155 176.870 -0.018 0.000 1.076 441 L CA 2.173 57.003 54.840 -0.016 0.000 0.749 441 L CB -1.265 40.773 42.059 -0.035 0.000 0.893 441 L HN 0.379 nan 8.230 nan 0.000 0.432 442 P HA -0.163 nan 4.420 nan 0.000 0.216 442 P C 1.829 179.115 177.300 -0.023 0.000 1.150 442 P CA 1.235 64.310 63.100 -0.043 0.000 0.843 442 P CB 0.095 31.761 31.700 -0.056 0.000 0.787 443 V N -0.935 118.964 119.914 -0.025 0.000 2.379 443 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 443 V C 2.290 178.476 176.094 0.155 0.000 1.044 443 V CA 2.355 64.683 62.300 0.045 0.000 1.036 443 V CB -1.764 30.043 31.823 -0.026 0.000 0.664 443 V HN 0.168 nan 8.190 nan 0.000 0.453 444 T N -0.154 114.529 114.554 0.216 0.000 2.720 444 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 444 T C 2.077 176.788 174.700 0.018 0.000 1.037 444 T CA 1.559 63.747 62.100 0.146 0.000 1.144 444 T CB -0.245 68.697 68.868 0.124 0.000 0.864 444 T HN 0.420 nan 8.240 nan 0.000 0.444 445 R N 0.804 121.302 120.500 -0.005 0.000 2.096 445 R HA 0.030 4.369 4.340 -0.001 0.000 0.235 445 R C 2.798 179.072 176.300 -0.043 0.000 1.127 445 R CA 1.249 57.321 56.100 -0.047 0.000 0.968 445 R CB -0.420 29.850 30.300 -0.050 0.000 0.861 445 R HN 0.359 nan 8.270 nan 0.000 0.440 446 A N 1.166 123.976 122.820 -0.018 0.000 1.898 446 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 446 A C 2.161 179.731 177.584 -0.024 0.000 1.181 446 A CA 1.056 53.083 52.037 -0.017 0.000 0.620 446 A CB -0.459 18.540 19.000 -0.002 0.000 0.819 446 A HN 0.169 nan 8.150 nan 0.000 0.442 447 L N -1.020 120.194 121.223 -0.015 0.000 2.093 447 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 447 L C 2.533 179.347 176.870 -0.094 0.000 1.085 447 L CA 1.047 55.861 54.840 -0.043 0.000 0.755 447 L CB -0.448 41.593 42.059 -0.030 0.000 0.904 447 L HN 0.480 nan 8.230 nan 0.000 0.435 448 L N 0.242 121.394 121.223 -0.118 0.000 2.046 448 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 448 L C 2.528 179.333 176.870 -0.109 0.000 1.077 448 L CA 1.814 56.536 54.840 -0.196 0.000 0.747 448 L CB -0.626 41.284 42.059 -0.250 0.000 0.896 448 L HN 0.134 nan 8.230 nan 0.000 0.432 449 K N -0.574 119.783 120.400 -0.072 0.000 2.026 449 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 449 K C 1.983 178.571 176.600 -0.020 0.000 1.048 449 K CA 1.438 57.702 56.287 -0.038 0.000 0.929 449 K CB -0.273 32.207 32.500 -0.033 0.000 0.713 449 K HN 0.446 nan 8.250 nan 0.000 0.439 450 A N 0.961 123.764 122.820 -0.029 0.000 1.933 450 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 450 A C 2.296 179.875 177.584 -0.009 0.000 1.175 450 A CA 1.843 53.870 52.037 -0.017 0.000 0.628 450 A CB -0.705 18.279 19.000 -0.025 0.000 0.814 450 A HN 0.504 nan 8.150 nan 0.000 0.444 451 A N -0.302 122.489 122.820 -0.048 0.000 1.898 451 A HA 0.018 4.337 4.320 -0.001 0.000 0.216 451 A C 2.132 179.765 177.584 0.081 0.000 1.181 451 A CA 1.416 53.413 52.037 -0.067 0.000 0.620 451 A CB -0.539 18.294 19.000 -0.279 0.000 0.819 451 A HN 0.462 nan 8.150 nan 0.000 0.442 452 L N 0.383 121.665 121.223 0.098 0.000 2.156 452 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 452 L C 2.828 179.741 176.870 0.072 0.000 1.095 452 L CA 1.419 56.328 54.840 0.114 0.000 0.770 452 L CB -0.347 41.767 42.059 0.092 0.000 0.914 452 L HN 0.591 nan 8.230 nan 0.000 0.439 453 S N -0.844 114.885 115.700 0.048 0.000 2.489 453 S HA 0.081 4.551 4.470 -0.001 0.000 0.228 453 S C 1.610 176.237 174.600 0.045 0.000 0.995 453 S CA 0.585 58.807 58.200 0.037 0.000 0.934 453 S CB 0.364 63.578 63.200 0.023 0.000 0.771 453 S HN 0.533 nan 8.310 nan 0.000 0.522 454 G N 0.480 109.316 108.800 0.060 0.000 2.176 454 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.232 454 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.232 454 G C 0.982 175.923 174.900 0.068 0.000 0.986 454 G CA 0.151 45.292 45.100 0.070 0.000 0.643 454 G HN 1.178 nan 8.290 nan 0.000 0.522 455 A N 0.086 122.937 122.820 0.052 0.000 2.024 455 A HA 0.263 4.583 4.320 -0.001 0.000 0.220 455 A C 2.201 179.820 177.584 0.059 0.000 1.164 455 A CA 1.701 53.763 52.037 0.041 0.000 0.643 455 A CB -0.291 18.721 19.000 0.020 0.000 0.806 455 A HN 0.875 nan 8.150 nan 0.000 0.451 456 L N -0.357 120.921 121.223 0.092 0.000 2.610 456 L HA 0.001 4.341 4.340 -0.001 0.000 0.232 456 L C 1.451 178.468 176.870 0.246 0.000 1.149 456 L CA 0.207 55.140 54.840 0.155 0.000 0.872 456 L CB -0.237 41.946 42.059 0.206 0.000 0.992 456 L HN 0.305 nan 8.230 nan 0.000 0.447 457 E N 0.173 120.473 120.200 0.167 0.000 2.489 457 E HA 0.014 4.363 4.350 -0.001 0.000 0.193 457 E C 0.381 177.060 176.600 0.131 0.000 1.057 457 E CA 0.376 56.865 56.400 0.148 0.000 0.866 457 E CB 0.108 29.863 29.700 0.092 0.000 0.916 457 E HN 0.610 nan 8.360 nan 0.000 0.500 458 N N 0.321 119.088 118.700 0.112 0.000 2.365 458 N HA 0.085 4.824 4.740 -0.001 0.000 0.257 458 N C -0.397 175.147 175.510 0.057 0.000 1.287 458 N CA -0.118 52.979 53.050 0.077 0.000 0.882 458 N CB 1.611 40.127 38.487 0.048 0.000 1.250 458 N HN -0.103 nan 8.380 nan 0.000 0.507 459 V N -2.039 117.913 119.914 0.065 0.000 2.960 459 V HA 0.724 4.843 4.120 -0.001 0.000 0.315 459 V C -2.617 173.452 176.094 -0.042 0.000 1.087 459 V CA -2.342 59.935 62.300 -0.039 0.000 0.982 459 V CB 1.992 33.720 31.823 -0.158 0.000 1.039 459 V HN -0.104 nan 8.190 nan 0.000 0.437 460 P HA 0.429 nan 4.420 nan 0.000 0.277 460 P C -1.751 175.469 177.300 -0.133 0.000 1.240 460 P CA 0.054 63.155 63.100 0.001 0.000 0.798 460 P CB 0.712 32.413 31.700 0.002 0.000 0.979 461 Y N 0.291 120.610 120.300 0.032 0.000 2.562 461 Y HA 0.514 5.064 4.550 -0.001 0.000 0.343 461 Y C 0.977 176.903 175.900 0.042 0.000 1.025 461 Y CA -0.685 57.439 58.100 0.039 0.000 1.082 461 Y CB 2.235 40.720 38.460 0.042 0.000 1.264 461 Y HN 0.345 nan 8.280 nan 0.000 0.478 462 R N 0.728 121.359 120.500 0.218 0.000 2.686 462 R HA 0.782 5.122 4.340 -0.001 0.000 0.286 462 R C -1.376 175.029 176.300 0.176 0.000 0.969 462 R CA -1.225 54.965 56.100 0.150 0.000 0.898 462 R CB 1.752 32.112 30.300 0.100 0.000 1.183 462 R HN 0.546 nan 8.270 nan 0.000 0.456 463 R N 1.482 122.062 120.500 0.132 0.000 2.298 463 R HA 0.068 4.407 4.340 -0.001 0.000 0.310 463 R C -0.667 175.709 176.300 0.127 0.000 1.068 463 R CA -0.081 56.095 56.100 0.127 0.000 0.957 463 R CB 0.688 31.030 30.300 0.069 0.000 1.003 463 R HN 0.649 nan 8.270 nan 0.000 0.454 464 D N 5.909 126.416 120.400 0.180 0.000 2.371 464 D HA 0.017 4.657 4.640 -0.001 0.000 0.256 464 D C -1.444 174.874 176.300 0.030 0.000 1.193 464 D CA -1.561 52.534 54.000 0.158 0.000 0.881 464 D CB 1.411 42.353 40.800 0.236 0.000 1.143 464 D HN 0.367 nan 8.370 nan 0.000 0.473 465 P HA -0.133 nan 4.420 nan 0.000 0.218 465 P C 1.412 178.643 177.300 -0.115 0.000 1.149 465 P CA 0.564 63.646 63.100 -0.031 0.000 0.817 465 P CB 0.577 32.275 31.700 -0.002 0.000 0.785 466 V N -1.538 118.287 119.914 -0.148 0.000 2.436 466 V HA -0.026 4.093 4.120 -0.001 0.000 0.240 466 V C 2.255 177.967 176.094 -0.636 0.000 1.040 466 V CA 1.337 63.405 62.300 -0.387 0.000 1.052 466 V CB -1.180 30.357 31.823 -0.476 0.000 0.707 466 V HN -0.114 nan 8.190 nan 0.000 0.469 467 F N 0.892 120.561 119.950 -0.468 0.000 2.743 467 F HA 0.399 4.926 4.527 -0.001 0.000 0.297 467 F C 2.059 177.422 175.800 -0.727 0.000 1.131 467 F CA 0.801 58.346 58.000 -0.758 0.000 1.426 467 F CB -0.492 37.673 39.000 -1.392 0.000 1.116 467 F HN 0.284 nan 8.300 nan 0.000 0.583 468 G N 0.856 109.439 108.800 -0.362 0.000 2.220 468 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.269 468 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.269 468 G C 0.526 175.398 174.900 -0.047 0.000 0.977 468 G CA 0.522 45.511 45.100 -0.185 0.000 0.634 468 G HN 0.471 nan 8.290 nan 0.000 0.539 469 F N -0.101 119.894 119.950 0.074 0.000 2.399 469 F HA 0.739 5.265 4.527 -0.001 0.000 0.313 469 F C 0.677 176.500 175.800 0.039 0.000 1.202 469 F CA -1.231 56.790 58.000 0.035 0.000 1.192 469 F CB 0.638 39.644 39.000 0.011 0.000 1.256 469 F HN 0.062 nan 8.300 nan 0.000 0.558 470 E N 0.887 121.263 120.200 0.293 0.000 2.259 470 E HA 0.370 4.719 4.350 -0.001 0.000 0.281 470 E C -1.123 175.653 176.600 0.293 0.000 1.037 470 E CA -0.588 55.932 56.400 0.201 0.000 0.854 470 E CB 1.871 31.515 29.700 -0.094 0.000 1.051 470 E HN 0.374 nan 8.360 nan 0.000 0.409 471 V N 6.114 126.250 119.914 0.370 0.000 2.448 471 V HA 0.280 4.399 4.120 -0.001 0.000 0.295 471 V C -2.108 174.101 176.094 0.190 0.000 1.025 471 V CA -2.186 60.267 62.300 0.255 0.000 0.859 471 V CB 1.492 33.416 31.823 0.169 0.000 0.988 471 V HN 0.622 nan 8.190 nan 0.000 0.431 472 P HA 0.125 nan 4.420 nan 0.000 0.265 472 P C 0.505 177.664 177.300 -0.236 0.000 1.193 472 P CA 0.137 62.919 63.100 -0.530 0.000 0.765 472 P CB 1.299 32.729 31.700 -0.449 0.000 0.823 473 L N 1.486 122.563 121.223 -0.243 0.000 2.446 473 L HA 0.075 4.414 4.340 -0.001 0.000 0.219 473 L C 1.257 178.074 176.870 -0.088 0.000 1.116 473 L CA 0.888 55.666 54.840 -0.104 0.000 0.844 473 L CB -0.191 41.828 42.059 -0.067 0.000 0.970 473 L HN 0.558 nan 8.230 nan 0.000 0.457 474 E N -1.214 118.907 120.200 -0.132 0.000 2.416 474 E HA 0.743 5.093 4.350 -0.001 0.000 0.280 474 E C -1.373 175.167 176.600 -0.101 0.000 1.055 474 E CA -1.069 55.280 56.400 -0.085 0.000 0.825 474 E CB 1.985 31.648 29.700 -0.061 0.000 1.312 474 E HN -0.126 nan 8.360 nan 0.000 0.452 475 A N 1.435 124.220 122.820 -0.057 0.000 2.566 475 A HA 0.608 4.927 4.320 -0.001 0.000 0.297 475 A C -2.826 174.743 177.584 -0.025 0.000 1.059 475 A CA -1.346 50.663 52.037 -0.047 0.000 0.691 475 A CB 1.352 20.325 19.000 -0.044 0.000 1.282 475 A HN 0.508 nan 8.150 nan 0.000 0.401 476 P HA 0.285 nan 4.420 nan 0.000 0.264 476 P C 0.920 178.213 177.300 -0.011 0.000 1.193 476 P CA 1.758 64.850 63.100 -0.013 0.000 0.763 476 P CB 0.720 32.414 31.700 -0.010 0.000 0.810 477 G N 1.511 110.305 108.800 -0.010 0.000 2.198 477 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.260 477 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.260 477 G C -0.175 174.723 174.900 -0.004 0.000 1.025 477 G CA 0.002 45.096 45.100 -0.010 0.000 0.769 477 G HN 0.571 nan 8.290 nan 0.000 0.507 478 V N 0.256 120.171 119.914 0.002 0.000 2.577 478 V HA 0.466 4.586 4.120 -0.001 0.000 0.303 478 V C -2.109 173.997 176.094 0.020 0.000 1.042 478 V CA -1.734 60.576 62.300 0.018 0.000 0.872 478 V CB 2.338 34.178 31.823 0.029 0.000 0.998 478 V HN 0.103 nan 8.190 nan 0.000 0.423 479 P HA 0.128 nan 4.420 nan 0.000 0.264 479 P C 0.531 177.857 177.300 0.044 0.000 1.229 479 P CA -0.153 62.962 63.100 0.025 0.000 0.780 479 P CB 0.604 32.315 31.700 0.018 0.000 0.808 480 Q N 4.027 123.845 119.800 0.029 0.000 2.297 480 Q HA -0.247 4.092 4.340 -0.001 0.000 0.208 480 Q C 1.393 177.422 176.000 0.048 0.000 0.981 480 Q CA 1.630 57.451 55.803 0.030 0.000 0.876 480 Q CB -0.748 27.996 28.738 0.011 0.000 0.921 480 Q HN 0.511 nan 8.270 nan 0.000 0.446 481 E N 1.002 121.234 120.200 0.053 0.000 2.409 481 E HA -0.138 4.212 4.350 -0.001 0.000 0.198 481 E C 1.365 178.030 176.600 0.109 0.000 1.024 481 E CA 0.817 57.257 56.400 0.067 0.000 0.861 481 E CB -0.168 29.566 29.700 0.057 0.000 0.788 481 E HN 0.566 nan 8.360 nan 0.000 0.521 482 L N 0.337 121.642 121.223 0.136 0.000 2.616 482 L HA 0.173 4.513 4.340 -0.001 0.000 0.229 482 L C 2.249 179.253 176.870 0.224 0.000 1.110 482 L CA -0.104 54.873 54.840 0.229 0.000 0.884 482 L CB -0.021 42.208 42.059 0.283 0.000 1.115 482 L HN 0.038 nan 8.230 nan 0.000 0.481 483 L N -0.433 120.869 121.223 0.132 0.000 2.217 483 L HA -0.039 4.300 4.340 -0.001 0.000 0.211 483 L C 1.028 177.940 176.870 0.069 0.000 1.107 483 L CA 0.657 55.544 54.840 0.079 0.000 0.783 483 L CB -0.209 41.871 42.059 0.035 0.000 0.919 483 L HN 0.271 nan 8.230 nan 0.000 0.442 484 N N 0.686 119.431 118.700 0.075 0.000 2.699 484 N HA 0.132 4.871 4.740 -0.001 0.000 0.232 484 N C -1.724 173.817 175.510 0.051 0.000 1.027 484 N CA -1.906 51.175 53.050 0.051 0.000 0.920 484 N CB 1.321 39.823 38.487 0.024 0.000 1.148 484 N HN -0.088 nan 8.380 nan 0.000 0.509 485 P HA -0.213 nan 4.420 nan 0.000 0.216 485 P C 1.238 178.495 177.300 -0.072 0.000 1.150 485 P CA 1.012 64.205 63.100 0.154 0.000 0.843 485 P CB 0.522 32.394 31.700 0.287 0.000 0.787 486 R N 0.268 120.415 120.500 -0.588 0.000 2.120 486 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 486 R C 2.005 178.114 176.300 -0.319 0.000 1.123 486 R CA 1.183 56.612 56.100 -1.119 0.000 0.975 486 R CB -0.231 29.458 30.300 -1.018 0.000 0.866 486 R HN 0.062 nan 8.270 nan 0.000 0.446 487 E N -0.428 119.710 120.200 -0.103 0.000 2.481 487 E HA -0.061 4.288 4.350 -0.001 0.000 0.195 487 E C 1.493 178.169 176.600 0.126 0.000 1.047 487 E CA 1.262 57.676 56.400 0.023 0.000 0.867 487 E CB 0.510 30.225 29.700 0.025 0.000 0.858 487 E HN 0.517 nan 8.360 nan 0.000 0.513 488 T N -3.199 111.484 114.554 0.215 0.000 3.065 488 T HA -0.001 4.349 4.350 -0.001 0.000 0.252 488 T C 0.476 175.381 174.700 0.342 0.000 1.099 488 T CA -0.347 61.923 62.100 0.283 0.000 1.063 488 T CB -0.133 68.938 68.868 0.337 0.000 0.948 488 T HN -0.076 nan 8.240 nan 0.000 0.506 489 W N 1.163 122.528 121.300 0.108 0.000 2.261 489 W HA 0.733 5.392 4.660 -0.001 0.000 0.323 489 W C 1.477 178.061 176.519 0.109 0.000 1.243 489 W CA -0.764 56.670 57.345 0.148 0.000 1.210 489 W CB 0.901 30.487 29.460 0.210 0.000 1.149 489 W HN 0.143 nan 8.180 nan 0.000 0.562 490 A N 1.490 124.471 122.820 0.269 0.000 1.873 490 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 490 A C 0.713 178.429 177.584 0.220 0.000 1.186 490 A CA 1.504 53.651 52.037 0.183 0.000 0.616 490 A CB -0.462 18.603 19.000 0.109 0.000 0.823 490 A HN 0.495 nan 8.150 nan 0.000 0.442 491 D N -0.623 119.963 120.400 0.310 0.000 2.454 491 D HA 0.309 4.948 4.640 -0.001 0.000 0.225 491 D C 0.649 177.154 176.300 0.342 0.000 1.081 491 D CA -0.255 53.916 54.000 0.285 0.000 0.864 491 D CB 0.827 41.789 40.800 0.270 0.000 1.040 491 D HN 0.228 nan 8.370 nan 0.000 0.517 492 K N 1.920 122.452 120.400 0.221 0.000 2.211 492 K HA -0.089 4.230 4.320 -0.001 0.000 0.203 492 K C 1.268 177.952 176.600 0.141 0.000 1.050 492 K CA 0.705 57.085 56.287 0.155 0.000 0.945 492 K CB 0.471 33.017 32.500 0.078 0.000 0.732 492 K HN 0.365 nan 8.250 nan 0.000 0.451 493 E N 0.684 120.963 120.200 0.131 0.000 2.107 493 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 493 E C 2.001 178.662 176.600 0.102 0.000 0.982 493 E CA 0.949 57.409 56.400 0.099 0.000 0.809 493 E CB -0.147 29.605 29.700 0.085 0.000 0.756 493 E HN 0.288 nan 8.360 nan 0.000 0.459 494 A N 0.474 123.397 122.820 0.170 0.000 1.969 494 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 494 A C 2.127 179.729 177.584 0.030 0.000 1.169 494 A CA 1.307 53.469 52.037 0.207 0.000 0.635 494 A CB -0.731 18.505 19.000 0.392 0.000 0.810 494 A HN 0.348 nan 8.150 nan 0.000 0.445 495 Y N 1.358 121.481 120.300 -0.295 0.000 2.114 495 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 495 Y C 1.868 177.488 175.900 -0.465 0.000 1.143 495 Y CA 2.108 59.624 58.100 -0.974 0.000 1.135 495 Y CB -0.223 37.648 38.460 -0.982 0.000 0.980 495 Y HN 0.351 nan 8.280 nan 0.000 0.499 496 D N 0.115 120.469 120.400 -0.077 0.000 2.123 496 D HA -0.258 4.381 4.640 -0.001 0.000 0.196 496 D C 2.083 178.295 176.300 -0.147 0.000 0.992 496 D CA 1.720 55.678 54.000 -0.070 0.000 0.833 496 D CB -0.542 40.275 40.800 0.028 0.000 0.954 496 D HN 0.590 nan 8.370 nan 0.000 0.455 497 Q N 0.153 119.895 119.800 -0.096 0.000 2.084 497 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 497 Q C 2.131 178.093 176.000 -0.062 0.000 0.978 497 Q CA 1.470 57.245 55.803 -0.046 0.000 0.844 497 Q CB 0.045 28.796 28.738 0.022 0.000 0.898 497 Q HN 0.107 nan 8.270 nan 0.000 0.426 498 Q N -0.035 119.687 119.800 -0.130 0.000 2.079 498 Q HA -0.099 4.241 4.340 -0.001 0.000 0.200 498 Q C 1.808 177.736 176.000 -0.119 0.000 0.974 498 Q CA 1.811 57.585 55.803 -0.048 0.000 0.840 498 Q CB -0.355 28.357 28.738 -0.043 0.000 0.898 498 Q HN 0.468 nan 8.270 nan 0.000 0.430 499 A N 0.531 123.141 122.820 -0.350 0.000 1.933 499 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 499 A C 2.047 179.543 177.584 -0.146 0.000 1.175 499 A CA 1.509 53.405 52.037 -0.235 0.000 0.628 499 A CB -0.464 18.326 19.000 -0.350 0.000 0.814 499 A HN 0.382 nan 8.150 nan 0.000 0.444 500 R N -0.464 119.947 120.500 -0.149 0.000 2.092 500 R HA -0.114 4.225 4.340 -0.001 0.000 0.231 500 R C 2.332 178.591 176.300 -0.069 0.000 1.119 500 R CA 1.489 57.512 56.100 -0.127 0.000 0.970 500 R CB -0.312 29.933 30.300 -0.092 0.000 0.864 500 R HN 0.632 nan 8.270 nan 0.000 0.440 501 K N 0.968 121.355 120.400 -0.022 0.000 2.026 501 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 501 K C 2.055 178.657 176.600 0.004 0.000 1.048 501 K CA 1.097 57.401 56.287 0.027 0.000 0.929 501 K CB -0.103 32.460 32.500 0.105 0.000 0.713 501 K HN 0.011 nan 8.250 nan 0.000 0.439 502 L N 1.052 122.261 121.223 -0.023 0.000 2.093 502 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 502 L C 2.194 179.186 176.870 0.203 0.000 1.085 502 L CA 1.959 56.782 54.840 -0.028 0.000 0.755 502 L CB -0.729 41.345 42.059 0.025 0.000 0.904 502 L HN 0.261 nan 8.230 nan 0.000 0.435 503 A N -0.399 122.462 122.820 0.068 0.000 1.902 503 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 503 A C 2.411 180.024 177.584 0.047 0.000 1.181 503 A CA 1.778 53.790 52.037 -0.042 0.000 0.623 503 A CB -0.521 18.277 19.000 -0.337 0.000 0.818 503 A HN 0.496 nan 8.150 nan 0.000 0.443 504 R N -0.624 119.882 120.500 0.012 0.000 2.115 504 R HA 0.020 4.360 4.340 -0.001 0.000 0.230 504 R C 1.990 178.309 176.300 0.032 0.000 1.111 504 R CA 1.148 57.256 56.100 0.013 0.000 0.976 504 R CB -0.449 29.851 30.300 0.001 0.000 0.870 504 R HN 0.503 nan 8.270 nan 0.000 0.445 505 L N -0.548 120.707 121.223 0.054 0.000 2.056 505 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 505 L C 2.082 178.860 176.870 -0.153 0.000 1.078 505 L CA 1.322 56.165 54.840 0.005 0.000 0.749 505 L CB -0.371 41.736 42.059 0.080 0.000 0.901 505 L HN 0.095 nan 8.230 nan 0.000 0.433 506 F N 0.114 120.031 119.950 -0.055 0.000 2.102 506 F HA -0.273 4.253 4.527 -0.001 0.000 0.298 506 F C 2.870 178.633 175.800 -0.061 0.000 1.105 506 F CA 1.722 59.676 58.000 -0.077 0.000 1.239 506 F CB -0.355 38.768 39.000 0.204 0.000 0.991 506 F HN 0.093 nan 8.300 nan 0.000 0.474 507 Q N 0.319 120.233 119.800 0.189 0.000 2.096 507 Q HA -0.247 4.093 4.340 -0.001 0.000 0.204 507 Q C 2.029 178.079 176.000 0.084 0.000 0.982 507 Q CA 1.979 57.860 55.803 0.130 0.000 0.850 507 Q CB -0.124 28.640 28.738 0.044 0.000 0.901 507 Q HN 0.483 nan 8.270 nan 0.000 0.422 508 E N 0.006 120.202 120.200 -0.007 0.000 2.077 508 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 508 E C 1.783 178.318 176.600 -0.108 0.000 0.989 508 E CA 1.202 57.574 56.400 -0.046 0.000 0.800 508 E CB -0.103 29.560 29.700 -0.061 0.000 0.746 508 E HN 0.348 nan 8.360 nan 0.000 0.452 509 N N 0.370 118.921 118.700 -0.248 0.000 2.120 509 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 509 N C 1.540 176.963 175.510 -0.144 0.000 1.024 509 N CA 0.903 53.742 53.050 -0.352 0.000 0.852 509 N CB -0.237 37.700 38.487 -0.917 0.000 1.003 509 N HN 0.077 nan 8.380 nan 0.000 0.424 510 F N 1.223 121.077 119.950 -0.159 0.000 2.250 510 F HA -0.128 4.399 4.527 -0.001 0.000 0.301 510 F C 2.209 177.999 175.800 -0.017 0.000 1.077 510 F CA 1.089 59.068 58.000 -0.036 0.000 1.348 510 F CB -0.141 38.865 39.000 0.010 0.000 1.040 510 F HN 0.121 nan 8.300 nan 0.000 0.509 511 Q N 1.199 121.011 119.800 0.020 0.000 2.077 511 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 511 Q C 2.178 178.070 176.000 -0.179 0.000 0.989 511 Q CA 2.278 58.056 55.803 -0.043 0.000 0.853 511 Q CB -0.773 27.954 28.738 -0.018 0.000 0.907 511 Q HN 0.616 nan 8.270 nan 0.000 0.418 512 K N -0.963 119.252 120.400 -0.308 0.000 2.442 512 K HA -0.136 4.183 4.320 -0.001 0.000 0.198 512 K C 0.918 177.232 176.600 -0.477 0.000 1.044 512 K CA 1.347 57.395 56.287 -0.398 0.000 0.948 512 K CB -0.145 32.017 32.500 -0.563 0.000 0.762 512 K HN 0.187 nan 8.250 nan 0.000 0.472 513 Y N -0.118 120.026 120.300 -0.259 0.000 2.430 513 Y HA 0.397 4.946 4.550 -0.001 0.000 0.248 513 Y C 2.388 178.046 175.900 -0.404 0.000 1.108 513 Y CA -0.397 57.486 58.100 -0.362 0.000 1.264 513 Y CB 0.123 38.249 38.460 -0.556 0.000 1.172 513 Y HN 0.087 nan 8.280 nan 0.000 0.520 514 A N 0.588 123.168 122.820 -0.401 0.000 1.927 514 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 514 A C 2.379 179.903 177.584 -0.099 0.000 1.185 514 A CA 2.519 54.391 52.037 -0.276 0.000 0.639 514 A CB -1.093 17.887 19.000 -0.034 0.000 0.820 514 A HN 0.453 nan 8.150 nan 0.000 0.451 515 S N -1.298 114.362 115.700 -0.067 0.000 2.500 515 S HA 0.149 4.618 4.470 -0.001 0.000 0.239 515 S C 1.429 175.912 174.600 -0.195 0.000 0.989 515 S CA 1.171 59.330 58.200 -0.068 0.000 0.951 515 S CB -0.395 62.802 63.200 -0.005 0.000 0.759 515 S HN 0.843 nan 8.310 nan 0.000 0.523 516 G N 0.135 108.717 108.800 -0.363 0.000 3.377 516 G HA2 0.497 4.457 3.960 -0.001 0.000 0.257 516 G HA3 0.497 4.457 3.960 -0.001 0.000 0.257 516 G C -0.196 174.453 174.900 -0.418 0.000 1.038 516 G CA -0.128 44.507 45.100 -0.775 0.000 0.809 516 G HN 0.384 nan 8.290 nan 0.000 0.526 517 V N 1.013 120.822 119.914 -0.175 0.000 2.715 517 V HA 0.744 4.864 4.120 -0.001 0.000 0.310 517 V C 0.652 176.763 176.094 0.028 0.000 1.054 517 V CA -1.191 61.086 62.300 -0.039 0.000 0.928 517 V CB 1.462 33.298 31.823 0.021 0.000 1.007 517 V HN 0.329 nan 8.190 nan 0.000 0.437 518 A N 3.178 126.024 122.820 0.042 0.000 2.507 518 A HA 0.183 4.502 4.320 -0.001 0.000 0.235 518 A C 1.402 179.040 177.584 0.090 0.000 1.070 518 A CA 0.505 52.567 52.037 0.042 0.000 0.768 518 A CB 0.027 19.041 19.000 0.024 0.000 1.011 518 A HN 1.076 nan 8.150 nan 0.000 0.502 519 K N 1.056 121.490 120.400 0.056 0.000 2.147 519 K HA -0.219 4.100 4.320 -0.001 0.000 0.205 519 K C 1.320 177.948 176.600 0.046 0.000 1.049 519 K CA 1.813 58.136 56.287 0.060 0.000 0.936 519 K CB -0.295 32.221 32.500 0.027 0.000 0.722 519 K HN 0.856 nan 8.250 nan 0.000 0.446 520 E N 1.384 121.602 120.200 0.031 0.000 2.153 520 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 520 E C 1.893 178.509 176.600 0.028 0.000 0.988 520 E CA 1.320 57.728 56.400 0.014 0.000 0.811 520 E CB -0.356 29.347 29.700 0.005 0.000 0.746 520 E HN 0.167 nan 8.360 nan 0.000 0.466 521 V N 1.708 121.673 119.914 0.086 0.000 2.323 521 V HA -0.164 3.955 4.120 -0.001 0.000 0.244 521 V C 2.619 178.752 176.094 0.066 0.000 1.041 521 V CA 1.612 63.996 62.300 0.141 0.000 1.025 521 V CB -0.666 31.308 31.823 0.251 0.000 0.656 521 V HN 0.479 nan 8.190 nan 0.000 0.451 522 A N -0.148 122.715 122.820 0.072 0.000 1.978 522 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 522 A C 2.097 179.531 177.584 -0.251 0.000 1.170 522 A CA 1.965 53.884 52.037 -0.197 0.000 0.636 522 A CB -0.441 18.657 19.000 0.163 0.000 0.810 522 A HN 0.658 nan 8.150 nan 0.000 0.448 523 E N -0.655 119.461 120.200 -0.141 0.000 2.371 523 E HA 0.152 4.501 4.350 -0.001 0.000 0.194 523 E C 1.717 178.182 176.600 -0.226 0.000 1.012 523 E CA 0.447 56.750 56.400 -0.161 0.000 0.860 523 E CB -0.073 29.572 29.700 -0.091 0.000 0.811 523 E HN 0.601 nan 8.360 nan 0.000 0.502 524 A N 1.410 124.081 122.820 -0.249 0.000 2.251 524 A HA 0.199 4.518 4.320 -0.001 0.000 0.209 524 A C 1.256 178.467 177.584 -0.623 0.000 1.187 524 A CA 0.297 52.165 52.037 -0.282 0.000 0.823 524 A CB -0.248 18.682 19.000 -0.116 0.000 0.846 524 A HN 0.203 nan 8.150 nan 0.000 0.486 525 G N 0.328 108.574 108.800 -0.922 0.000 2.684 525 G HA2 0.426 4.386 3.960 -0.001 0.000 0.255 525 G HA3 0.426 4.386 3.960 -0.001 0.000 0.255 525 G C -2.598 171.835 174.900 -0.777 0.000 1.219 525 G CA -0.874 43.374 45.100 -1.421 0.000 0.901 525 G HN 0.206 nan 8.290 nan 0.000 0.548 526 P HA 0.247 nan 4.420 nan 0.000 0.274 526 P C -0.161 176.857 177.300 -0.469 0.000 1.246 526 P CA -0.356 62.376 63.100 -0.614 0.000 0.795 526 P CB 0.647 31.893 31.700 -0.758 0.000 1.006 527 R N 0.650 120.874 120.500 -0.461 0.000 2.340 527 R HA 0.399 4.739 4.340 -0.001 0.000 0.300 527 R C 0.225 176.357 176.300 -0.280 0.000 1.069 527 R CA -0.017 55.894 56.100 -0.315 0.000 0.984 527 R CB 0.437 30.578 30.300 -0.266 0.000 1.003 527 R HN 0.485 nan 8.270 nan 0.000 0.459 528 T N 0.000 114.438 114.554 -0.193 0.000 3.816 528 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 528 T CA 0.000 62.014 62.100 -0.144 0.000 1.349 528 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 528 T HN 0.000 nan 8.240 nan 0.000 0.658