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 3k3p_1_B DATA FIRST_RESID 3 DATA SEQUENCE KETLVLLYGG RSAERDVSVL SAESVMRAIN YDNFLVKTYF ITQAGDFIKT DATA SEQUENCE QEFDSQPSXX DKLMTNDTII ASQKIKPSDI YEEEAVVFPV LHGPMGEDGS DATA SEQUENCE IQGFLEVLKM PYVGTNILSS SVAMDKITTN QVLESATTIP QVAYVALIEG DATA SEQUENCE EPLESKLAEV EEKLIYPVFV KPANXXXXXG ISKAENRTDL KQAIALALKY DATA SEQUENCE DSRVLIEQGV DAREIEVGIL GNTDVKTTLP GEIVXXXXXX XXXXXXXXXX DATA SEQUENCE XTMAIPAEID PVIVEKMRDY AATAFRTLGC CGLSRCDFFL TEDGKVYLNE DATA SEQUENCE LNTMPGFTXX SMYPLLWENM GLSYSVLIEE LVSLAKEMFD KRES 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.573 176.600 -0.045 0.000 0.988 3 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 3 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 4 E N 1.404 121.570 120.200 -0.058 0.000 2.195 4 E HA 0.275 4.626 4.350 0.001 0.000 0.271 4 E C -1.173 175.558 176.600 0.218 0.000 0.923 4 E CA -0.417 56.028 56.400 0.076 0.000 0.790 4 E CB 2.045 31.809 29.700 0.106 0.000 1.155 4 E HN -0.110 nan 8.360 nan 0.000 0.402 5 T N 2.983 117.627 114.554 0.150 0.000 2.727 5 T HA 0.233 4.583 4.350 0.001 0.000 0.298 5 T C -0.467 174.305 174.700 0.120 0.000 0.942 5 T CA -0.395 61.785 62.100 0.132 0.000 0.997 5 T CB 0.030 68.936 68.868 0.064 0.000 0.917 5 T HN 0.144 nan 8.240 nan 0.000 0.487 6 L N 6.105 127.395 121.223 0.112 0.000 2.264 6 L HA 0.517 4.857 4.340 0.001 0.000 0.289 6 L C -0.602 176.321 176.870 0.087 0.000 1.044 6 L CA -0.353 54.499 54.840 0.020 0.000 0.807 6 L CB 0.927 42.873 42.059 -0.188 0.000 1.192 6 L HN 0.367 nan 8.230 nan 0.000 0.425 7 V N 6.485 126.470 119.914 0.118 0.000 2.383 7 V HA 0.339 4.459 4.120 0.001 0.000 0.275 7 V C -0.290 175.936 176.094 0.221 0.000 1.036 7 V CA -0.508 61.923 62.300 0.219 0.000 0.889 7 V CB 1.367 33.305 31.823 0.191 0.000 0.985 7 V HN 0.600 nan 8.190 nan 0.000 0.459 8 L N 7.405 128.780 121.223 0.252 0.000 2.294 8 L HA 0.583 4.924 4.340 0.001 0.000 0.283 8 L C -0.706 176.336 176.870 0.286 0.000 1.015 8 L CA 0.168 55.115 54.840 0.178 0.000 0.831 8 L CB 1.031 43.124 42.059 0.057 0.000 1.217 8 L HN 0.507 nan 8.230 nan 0.000 0.420 9 L N 6.596 127.948 121.223 0.216 0.000 2.295 9 L HA 0.577 4.917 4.340 0.001 0.000 0.285 9 L C -0.864 176.080 176.870 0.123 0.000 1.035 9 L CA -0.776 54.155 54.840 0.152 0.000 0.806 9 L CB 1.175 43.268 42.059 0.056 0.000 1.214 9 L HN 0.695 nan 8.230 nan 0.000 0.426 10 Y N 0.912 121.179 120.300 -0.056 0.000 2.655 10 Y HA 0.886 5.436 4.550 0.001 0.000 0.336 10 Y C 0.349 176.203 175.900 -0.076 0.000 1.154 10 Y CA -0.177 57.888 58.100 -0.057 0.000 1.055 10 Y CB 1.600 40.068 38.460 0.014 0.000 1.295 10 Y HN 0.713 nan 8.280 nan 0.000 0.465 11 G N 0.274 109.054 108.800 -0.033 0.000 2.964 11 G HA2 0.407 4.367 3.960 0.001 0.000 0.229 11 G HA3 0.407 4.367 3.960 0.001 0.000 0.229 11 G C 0.382 175.131 174.900 -0.252 0.000 1.395 11 G CA 0.499 45.473 45.100 -0.209 0.000 1.060 11 G HN 2.898 nan 8.290 nan 0.000 0.568 12 G N -1.246 107.295 108.800 -0.432 0.000 2.661 12 G HA2 0.258 4.218 3.960 0.001 0.000 0.685 12 G HA3 0.258 4.218 3.960 0.001 0.000 0.685 12 G C 0.228 174.991 174.900 -0.228 0.000 1.298 12 G CA 0.684 45.599 45.100 -0.308 0.000 0.855 12 G HN 1.359 nan 8.290 nan 0.000 0.560 13 R N -0.038 120.363 120.500 -0.166 0.000 2.308 13 R HA 0.290 4.631 4.340 0.001 0.000 0.202 13 R C 2.006 178.270 176.300 -0.059 0.000 0.898 13 R CA 0.594 56.627 56.100 -0.112 0.000 1.046 13 R CB 0.286 30.522 30.300 -0.107 0.000 1.026 13 R HN 0.909 nan 8.270 nan 0.000 0.512 14 S N 0.551 116.223 115.700 -0.047 0.000 2.598 14 S HA 0.124 4.595 4.470 0.001 0.000 0.256 14 S C 1.349 175.952 174.600 0.006 0.000 1.350 14 S CA -0.030 58.163 58.200 -0.012 0.000 0.984 14 S CB 1.246 64.448 63.200 0.003 0.000 0.930 14 S HN 0.224 nan 8.310 nan 0.000 0.577 15 A N 0.097 122.927 122.820 0.017 0.000 2.168 15 A HA 0.120 4.441 4.320 0.001 0.000 0.215 15 A C 1.535 179.143 177.584 0.040 0.000 1.152 15 A CA 0.963 53.014 52.037 0.024 0.000 0.716 15 A CB -0.684 18.327 19.000 0.018 0.000 0.794 15 A HN 0.866 nan 8.150 nan 0.000 0.465 16 E N -0.564 119.668 120.200 0.054 0.000 2.444 16 E HA 0.039 4.390 4.350 0.001 0.000 0.191 16 E C 1.660 178.335 176.600 0.125 0.000 1.041 16 E CA 0.089 56.543 56.400 0.090 0.000 0.883 16 E CB 0.111 29.880 29.700 0.114 0.000 1.024 16 E HN 0.768 nan 8.360 nan 0.000 0.470 17 R N 0.332 120.881 120.500 0.082 0.000 2.189 17 R HA -0.050 4.291 4.340 0.001 0.000 0.218 17 R C 0.732 177.111 176.300 0.130 0.000 1.074 17 R CA 1.239 57.385 56.100 0.077 0.000 0.991 17 R CB 0.000 30.313 30.300 0.021 0.000 0.883 17 R HN 0.051 nan 8.270 nan 0.000 0.457 18 D N 1.146 121.619 120.400 0.121 0.000 2.103 18 D HA -0.073 4.567 4.640 0.001 0.000 0.199 18 D C 2.133 178.514 176.300 0.135 0.000 0.978 18 D CA 1.276 55.351 54.000 0.126 0.000 0.829 18 D CB -0.047 40.808 40.800 0.091 0.000 0.981 18 D HN 0.095 nan 8.370 nan 0.000 0.464 19 V N 1.547 121.543 119.914 0.136 0.000 2.324 19 V HA -0.277 3.844 4.120 0.001 0.000 0.250 19 V C 2.729 178.982 176.094 0.264 0.000 1.060 19 V CA 2.019 64.415 62.300 0.161 0.000 1.042 19 V CB -0.755 31.141 31.823 0.122 0.000 0.650 19 V HN 0.211 nan 8.190 nan 0.000 0.450 20 S N -0.110 115.775 115.700 0.309 0.000 2.359 20 S HA -0.203 4.267 4.470 0.001 0.000 0.224 20 S C 1.993 176.707 174.600 0.191 0.000 1.035 20 S CA 2.169 60.497 58.200 0.213 0.000 1.018 20 S CB -0.364 62.873 63.200 0.063 0.000 0.876 20 S HN 0.347 nan 8.310 nan 0.000 0.448 21 V N 2.264 122.317 119.914 0.231 0.000 2.332 21 V HA -0.170 3.950 4.120 0.001 0.000 0.248 21 V C 2.524 178.659 176.094 0.069 0.000 1.055 21 V CA 2.090 64.520 62.300 0.216 0.000 1.038 21 V CB -0.873 31.093 31.823 0.238 0.000 0.651 21 V HN 0.504 nan 8.190 nan 0.000 0.450 22 L N -0.266 121.013 121.223 0.093 0.000 2.046 22 L HA -0.139 4.202 4.340 0.001 0.000 0.208 22 L C 2.642 179.563 176.870 0.084 0.000 1.077 22 L CA 1.669 56.550 54.840 0.068 0.000 0.747 22 L CB -0.842 41.264 42.059 0.077 0.000 0.896 22 L HN 0.258 nan 8.230 nan 0.000 0.432 23 S N 0.163 115.956 115.700 0.155 0.000 2.370 23 S HA -0.210 4.260 4.470 0.001 0.000 0.226 23 S C 2.200 176.827 174.600 0.045 0.000 1.033 23 S CA 1.378 59.703 58.200 0.208 0.000 1.011 23 S CB -0.350 63.094 63.200 0.408 0.000 0.852 23 S HN 0.512 nan 8.310 nan 0.000 0.457 24 A N 1.202 123.991 122.820 -0.051 0.000 1.930 24 A HA -0.077 4.244 4.320 0.001 0.000 0.217 24 A C 2.007 179.455 177.584 -0.227 0.000 1.175 24 A CA 1.224 53.134 52.037 -0.211 0.000 0.627 24 A CB -0.433 18.419 19.000 -0.248 0.000 0.815 24 A HN 0.516 nan 8.150 nan 0.000 0.443 25 E N -0.527 119.570 120.200 -0.172 0.000 2.072 25 E HA -0.146 4.205 4.350 0.001 0.000 0.191 25 E C 2.322 178.859 176.600 -0.105 0.000 0.985 25 E CA 1.242 57.549 56.400 -0.155 0.000 0.801 25 E CB -0.147 29.486 29.700 -0.111 0.000 0.750 25 E HN 0.622 nan 8.360 nan 0.000 0.452 26 S N 0.176 115.864 115.700 -0.020 0.000 2.368 26 S HA -0.135 4.336 4.470 0.001 0.000 0.225 26 S C 2.138 176.720 174.600 -0.031 0.000 1.030 26 S CA 1.157 59.389 58.200 0.053 0.000 0.999 26 S CB -0.176 63.153 63.200 0.215 0.000 0.844 26 S HN 0.082 nan 8.310 nan 0.000 0.459 27 V N 3.737 123.614 119.914 -0.062 0.000 2.343 27 V HA -0.207 3.913 4.120 0.001 0.000 0.247 27 V C 2.625 178.554 176.094 -0.276 0.000 1.051 27 V CA 2.152 64.319 62.300 -0.222 0.000 1.036 27 V CB -0.920 30.635 31.823 -0.446 0.000 0.654 27 V HN 0.792 nan 8.190 nan 0.000 0.451 28 M N -0.248 119.211 119.600 -0.236 0.000 2.374 28 M HA -0.126 4.355 4.480 0.001 0.000 0.264 28 M C 2.126 178.336 176.300 -0.149 0.000 1.067 28 M CA 1.805 56.990 55.300 -0.193 0.000 1.103 28 M CB -0.474 32.005 32.600 -0.201 0.000 1.402 28 M HN 0.122 nan 8.290 nan 0.000 0.444 29 R N 0.629 121.023 120.500 -0.177 0.000 2.173 29 R HA 0.226 4.567 4.340 0.001 0.000 0.208 29 R C 2.321 178.534 176.300 -0.145 0.000 1.035 29 R CA 0.950 56.970 56.100 -0.134 0.000 1.004 29 R CB -0.133 30.091 30.300 -0.126 0.000 0.917 29 R HN 0.541 nan 8.270 nan 0.000 0.462 30 A N 0.944 123.580 122.820 -0.307 0.000 2.132 30 A HA 0.109 4.429 4.320 0.001 0.000 0.213 30 A C 1.015 178.408 177.584 -0.319 0.000 1.154 30 A CA -0.181 51.586 52.037 -0.450 0.000 0.753 30 A CB -0.085 18.159 19.000 -1.260 0.000 0.826 30 A HN 0.237 nan 8.150 nan 0.000 0.469 31 I N 0.673 121.076 120.570 -0.279 0.000 2.692 31 I HA -0.001 4.169 4.170 0.001 0.000 0.284 31 I C -0.126 175.897 176.117 -0.156 0.000 1.159 31 I CA -0.366 60.789 61.300 -0.242 0.000 1.423 31 I CB 0.431 38.185 38.000 -0.410 0.000 1.380 31 I HN 0.145 nan 8.210 nan 0.000 0.580 32 N N 6.362 125.046 118.700 -0.027 0.000 2.402 32 N HA 0.026 4.767 4.740 0.001 0.000 0.252 32 N C 0.068 175.588 175.510 0.017 0.000 1.118 32 N CA 0.295 53.367 53.050 0.037 0.000 0.945 32 N CB 0.319 38.837 38.487 0.052 0.000 1.147 32 N HN 0.498 nan 8.380 nan 0.000 0.495 33 Y N 1.264 121.613 120.300 0.083 0.000 2.571 33 Y HA -0.082 4.469 4.550 0.001 0.000 0.294 33 Y C 1.466 177.384 175.900 0.029 0.000 1.141 33 Y CA 0.286 58.438 58.100 0.086 0.000 1.308 33 Y CB 0.268 38.766 38.460 0.063 0.000 1.002 33 Y HN 0.467 nan 8.280 nan 0.000 0.551 34 D N 0.088 120.552 120.400 0.108 0.000 2.172 34 D HA -0.218 4.423 4.640 0.001 0.000 0.196 34 D C 1.195 177.450 176.300 -0.075 0.000 0.999 34 D CA 1.710 55.719 54.000 0.016 0.000 0.856 34 D CB -0.352 40.442 40.800 -0.010 0.000 0.934 34 D HN 0.539 nan 8.370 nan 0.000 0.453 35 N N -1.958 116.634 118.700 -0.180 0.000 2.368 35 N HA 0.112 4.852 4.740 0.001 0.000 0.178 35 N C -0.454 174.603 175.510 -0.755 0.000 1.076 35 N CA -0.101 52.637 53.050 -0.521 0.000 0.889 35 N CB 0.679 38.743 38.487 -0.705 0.000 1.040 35 N HN 0.001 nan 8.380 nan 0.000 0.463 36 F N 0.745 120.670 119.950 -0.042 0.000 2.569 36 F HA 0.380 4.908 4.527 0.001 0.000 0.312 36 F C -0.650 175.179 175.800 0.049 0.000 1.109 36 F CA -1.128 56.845 58.000 -0.045 0.000 0.919 36 F CB 1.338 40.254 39.000 -0.139 0.000 1.211 36 F HN -0.232 nan 8.300 nan 0.000 0.446 37 L N 4.011 125.398 121.223 0.273 0.000 2.281 37 L HA 0.667 5.008 4.340 0.001 0.000 0.285 37 L C -1.032 175.987 176.870 0.250 0.000 1.074 37 L CA -0.272 54.727 54.840 0.266 0.000 0.817 37 L CB 0.806 42.967 42.059 0.169 0.000 1.168 37 L HN 0.396 nan 8.230 nan 0.000 0.434 38 V N 5.991 126.093 119.914 0.313 0.000 2.370 38 V HA 0.385 4.506 4.120 0.001 0.000 0.279 38 V C 0.034 176.246 176.094 0.196 0.000 1.029 38 V CA -0.659 61.784 62.300 0.239 0.000 0.870 38 V CB 1.067 33.067 31.823 0.295 0.000 0.984 38 V HN 0.683 nan 8.190 nan 0.000 0.451 39 K N 3.521 124.001 120.400 0.134 0.000 2.316 39 K HA 0.449 4.769 4.320 0.001 0.000 0.267 39 K C 0.177 176.793 176.600 0.026 0.000 1.025 39 K CA -0.377 55.937 56.287 0.044 0.000 0.896 39 K CB 1.569 34.137 32.500 0.115 0.000 1.124 39 K HN 0.816 nan 8.250 nan 0.000 0.451 40 T N 0.092 114.579 114.554 -0.112 0.000 2.909 40 T HA 0.427 4.778 4.350 0.001 0.000 0.286 40 T C -0.551 174.021 174.700 -0.214 0.000 1.002 40 T CA -0.418 61.702 62.100 0.034 0.000 1.074 40 T CB 0.334 69.295 68.868 0.154 0.000 0.984 40 T HN 0.382 nan 8.240 nan 0.000 0.495 41 Y N 1.406 121.879 120.300 0.289 0.000 2.361 41 Y HA 0.503 5.054 4.550 0.001 0.000 0.328 41 Y C -0.691 175.080 175.900 -0.215 0.000 1.044 41 Y CA -1.525 56.642 58.100 0.111 0.000 1.085 41 Y CB 1.570 40.096 38.460 0.110 0.000 1.194 41 Y HN 0.796 nan 8.280 nan 0.000 0.438 42 F N 4.945 124.633 119.950 -0.437 0.000 2.404 42 F HA 0.624 5.152 4.527 0.001 0.000 0.345 42 F C -0.602 174.837 175.800 -0.601 0.000 1.110 42 F CA -1.332 56.093 58.000 -0.959 0.000 1.130 42 F CB 0.412 39.042 39.000 -0.617 0.000 1.129 42 F HN 0.350 nan 8.300 nan 0.000 0.500 43 I N 5.902 125.725 120.570 -1.244 0.000 2.321 43 I HA 0.213 4.383 4.170 0.001 0.000 0.291 43 I C 0.418 175.714 176.117 -1.369 0.000 0.998 43 I CA -0.624 59.989 61.300 -1.144 0.000 1.227 43 I CB 1.465 38.864 38.000 -1.002 0.000 1.368 43 I HN 0.686 nan 8.210 nan 0.000 0.466 44 T N 1.417 115.422 114.554 -0.915 0.000 2.788 44 T HA 0.079 4.429 4.350 0.001 0.000 0.287 44 T C 0.825 175.298 174.700 -0.379 0.000 1.007 44 T CA -0.324 61.396 62.100 -0.633 0.000 1.005 44 T CB 1.400 70.163 68.868 -0.176 0.000 1.012 44 T HN 0.696 nan 8.240 nan 0.000 0.530 45 Q N 0.283 119.967 119.800 -0.194 0.000 2.170 45 Q HA -0.106 4.234 4.340 0.001 0.000 0.203 45 Q C 2.222 178.165 176.000 -0.095 0.000 0.976 45 Q CA 1.466 57.200 55.803 -0.115 0.000 0.858 45 Q CB -0.583 28.136 28.738 -0.032 0.000 0.907 45 Q HN 0.918 nan 8.270 nan 0.000 0.433 46 A N -0.893 121.878 122.820 -0.082 0.000 2.169 46 A HA 0.228 4.548 4.320 0.001 0.000 0.212 46 A C 1.422 178.963 177.584 -0.072 0.000 1.153 46 A CA 1.013 53.017 52.037 -0.056 0.000 0.756 46 A CB -0.026 18.958 19.000 -0.028 0.000 0.813 46 A HN 0.549 nan 8.150 nan 0.000 0.471 47 G N -0.794 107.933 108.800 -0.123 0.000 2.168 47 G HA2 -0.144 3.817 3.960 0.001 0.000 0.197 47 G HA3 -0.144 3.817 3.960 0.001 0.000 0.197 47 G C -0.429 174.440 174.900 -0.052 0.000 0.997 47 G CA 0.074 45.103 45.100 -0.118 0.000 0.658 47 G HN 0.444 nan 8.290 nan 0.000 0.513 48 D N -0.328 120.038 120.400 -0.056 0.000 2.312 48 D HA 0.556 5.196 4.640 0.001 0.000 0.248 48 D C -0.079 176.256 176.300 0.058 0.000 1.086 48 D CA 0.078 54.115 54.000 0.062 0.000 0.948 48 D CB 0.841 41.666 40.800 0.040 0.000 1.162 48 D HN 0.102 nan 8.370 nan 0.000 0.446 49 F N 1.032 120.933 119.950 -0.080 0.000 2.404 49 F HA 0.278 4.805 4.527 0.001 0.000 0.354 49 F C 0.224 176.056 175.800 0.054 0.000 1.122 49 F CA -0.867 57.106 58.000 -0.045 0.000 1.080 49 F CB 1.089 40.073 39.000 -0.027 0.000 1.131 49 F HN -0.065 nan 8.300 nan 0.000 0.471 50 I N 4.469 125.149 120.570 0.183 0.000 2.354 50 I HA 0.175 4.345 4.170 0.001 0.000 0.286 50 I C 0.072 176.329 176.117 0.234 0.000 1.007 50 I CA -0.978 60.448 61.300 0.210 0.000 1.167 50 I CB 1.305 39.434 38.000 0.215 0.000 1.320 50 I HN 0.509 nan 8.210 nan 0.000 0.458 51 K N 5.898 126.437 120.400 0.230 0.000 2.382 51 K HA 0.202 4.523 4.320 0.001 0.000 0.286 51 K C 0.196 176.771 176.600 -0.042 0.000 1.062 51 K CA 0.228 56.562 56.287 0.079 0.000 1.000 51 K CB 0.415 33.000 32.500 0.142 0.000 0.954 51 K HN 0.872 nan 8.250 nan 0.000 0.470 52 T N 0.223 114.695 114.554 -0.137 0.000 2.724 52 T HA 0.235 4.585 4.350 0.001 0.000 0.274 52 T C -0.446 174.127 174.700 -0.211 0.000 0.984 52 T CA -1.026 61.020 62.100 -0.090 0.000 1.024 52 T CB 0.555 69.454 68.868 0.052 0.000 1.320 52 T HN 0.436 nan 8.240 nan 0.000 0.555 53 Q N 0.968 120.624 119.800 -0.240 0.000 2.348 53 Q HA 0.146 4.486 4.340 0.001 0.000 0.331 53 Q C -0.459 175.178 176.000 -0.604 0.000 1.099 53 Q CA 0.981 56.474 55.803 -0.516 0.000 1.021 53 Q CB -0.028 28.201 28.738 -0.848 0.000 1.166 53 Q HN 0.527 nan 8.270 nan 0.000 0.393 54 E N 2.028 121.886 120.200 -0.571 0.000 2.129 54 E HA 0.307 4.658 4.350 0.001 0.000 0.268 54 E C -1.090 175.256 176.600 -0.423 0.000 0.900 54 E CA -0.386 55.785 56.400 -0.381 0.000 0.755 54 E CB 0.779 30.370 29.700 -0.183 0.000 1.117 54 E HN 0.337 nan 8.360 nan 0.000 0.410 55 F N 2.204 122.178 119.950 0.039 0.000 2.427 55 F HA 0.167 4.694 4.527 0.001 0.000 0.346 55 F C 1.018 176.867 175.800 0.082 0.000 1.120 55 F CA -0.895 57.106 58.000 0.002 0.000 1.033 55 F CB 1.062 40.050 39.000 -0.020 0.000 1.126 55 F HN 0.414 nan 8.300 nan 0.000 0.462 56 D N -0.915 119.569 120.400 0.141 0.000 2.369 56 D HA 0.124 4.765 4.640 0.001 0.000 0.211 56 D C -0.046 176.247 176.300 -0.012 0.000 1.077 56 D CA 0.121 54.208 54.000 0.145 0.000 0.842 56 D CB 0.070 40.921 40.800 0.085 0.000 0.947 56 D HN 0.318 nan 8.370 nan 0.000 0.509 57 S N -1.656 113.807 115.700 -0.396 0.000 2.625 57 S HA 0.278 4.749 4.470 0.001 0.000 0.271 57 S C -0.630 173.319 174.600 -1.085 0.000 1.161 57 S CA -1.109 56.724 58.200 -0.610 0.000 0.820 57 S CB 1.781 64.856 63.200 -0.207 0.000 1.137 57 S HN 0.053 nan 8.310 nan 0.000 0.470 58 Q N 1.438 120.790 119.800 -0.747 0.000 2.304 58 Q HA 0.218 4.558 4.340 0.001 0.000 0.301 58 Q C -2.103 173.650 176.000 -0.413 0.000 1.063 58 Q CA -0.745 54.745 55.803 -0.522 0.000 0.947 58 Q CB 0.250 28.910 28.738 -0.129 0.000 1.201 58 Q HN 0.497 nan 8.270 nan 0.000 0.389 59 P HA 0.130 nan 4.420 nan 0.000 0.283 59 P C -0.964 176.202 177.300 -0.223 0.000 1.271 59 P CA -0.502 62.359 63.100 -0.398 0.000 0.841 59 P CB 1.567 32.792 31.700 -0.792 0.000 1.122 64 K N 1.325 121.735 120.400 0.016 0.000 2.123 64 K HA 0.601 4.922 4.320 0.001 0.000 0.259 64 K C 0.250 176.844 176.600 -0.011 0.000 0.960 64 K CA -0.706 55.572 56.287 -0.016 0.000 0.872 64 K CB 2.167 34.651 32.500 -0.027 0.000 1.079 64 K HN 0.181 nan 8.250 nan 0.000 0.440 65 L N 2.314 123.492 121.223 -0.074 0.000 2.439 65 L HA 0.378 4.719 4.340 0.001 0.000 0.259 65 L C 0.635 177.461 176.870 -0.073 0.000 1.129 65 L CA -0.624 54.145 54.840 -0.118 0.000 0.803 65 L CB 0.908 42.685 42.059 -0.469 0.000 1.161 65 L HN 0.592 nan 8.230 nan 0.000 0.462 66 M N 1.026 120.607 119.600 -0.032 0.000 2.232 66 M HA 0.178 4.658 4.480 0.001 0.000 0.321 66 M C -0.088 175.779 176.300 -0.722 0.000 1.101 66 M CA 0.216 55.291 55.300 -0.375 0.000 1.181 66 M CB 0.885 33.174 32.600 -0.518 0.000 1.432 66 M HN 0.776 nan 8.290 nan 0.000 0.457 67 T N -0.195 113.962 114.554 -0.662 0.000 2.887 67 T HA 0.390 4.740 4.350 0.001 0.000 0.292 67 T C 0.247 174.809 174.700 -0.231 0.000 1.087 67 T CA -0.932 60.920 62.100 -0.413 0.000 1.009 67 T CB 1.118 69.915 68.868 -0.119 0.000 1.203 67 T HN 0.774 nan 8.240 nan 0.000 0.518 68 N N 0.018 118.788 118.700 0.118 0.000 2.453 68 N HA -0.038 4.703 4.740 0.001 0.000 0.183 68 N C 0.713 176.268 175.510 0.075 0.000 1.041 68 N CA 0.713 53.874 53.050 0.184 0.000 0.900 68 N CB -0.031 38.569 38.487 0.189 0.000 0.961 68 N HN 0.535 nan 8.380 nan 0.000 0.443 69 D N -1.063 119.353 120.400 0.026 0.000 2.289 69 D HA -0.026 4.615 4.640 0.001 0.000 0.207 69 D C 1.145 177.440 176.300 -0.009 0.000 0.966 69 D CA 1.007 55.013 54.000 0.010 0.000 0.868 69 D CB -0.030 40.772 40.800 0.003 0.000 0.943 69 D HN 0.337 nan 8.370 nan 0.000 0.514 70 T N -1.652 112.877 114.554 -0.042 0.000 3.228 70 T HA 0.338 4.688 4.350 0.001 0.000 0.278 70 T C 0.831 175.496 174.700 -0.057 0.000 1.014 70 T CA -0.442 61.624 62.100 -0.056 0.000 0.904 70 T CB -0.231 68.586 68.868 -0.084 0.000 1.110 70 T HN -0.100 nan 8.240 nan 0.000 0.541 71 I N 2.272 122.834 120.570 -0.014 0.000 2.775 71 I HA 0.072 4.242 4.170 0.001 0.000 0.290 71 I C 0.149 176.278 176.117 0.020 0.000 1.203 71 I CA -0.020 61.297 61.300 0.028 0.000 1.433 71 I CB 0.394 38.453 38.000 0.098 0.000 1.354 71 I HN 0.187 nan 8.210 nan 0.000 0.579 72 I N 6.325 126.910 120.570 0.026 0.000 2.359 72 I HA 0.196 4.367 4.170 0.001 0.000 0.284 72 I C 1.170 177.310 176.117 0.038 0.000 1.018 72 I CA -0.201 61.113 61.300 0.022 0.000 1.173 72 I CB 0.784 38.790 38.000 0.010 0.000 1.326 72 I HN 0.734 nan 8.210 nan 0.000 0.462 73 A N 4.983 127.824 122.820 0.035 0.000 1.933 73 A HA -0.169 4.152 4.320 0.001 0.000 0.218 73 A C 2.189 179.798 177.584 0.041 0.000 1.175 73 A CA 2.148 54.209 52.037 0.041 0.000 0.628 73 A CB -0.312 18.707 19.000 0.032 0.000 0.814 73 A HN 0.753 nan 8.150 nan 0.000 0.444 74 S N -0.787 114.932 115.700 0.032 0.000 2.481 74 S HA -0.140 4.331 4.470 0.001 0.000 0.231 74 S C 1.581 176.205 174.600 0.039 0.000 0.996 74 S CA 1.156 59.375 58.200 0.031 0.000 0.942 74 S CB -0.364 62.849 63.200 0.021 0.000 0.768 74 S HN 0.685 nan 8.310 nan 0.000 0.520 75 Q N 0.660 120.487 119.800 0.044 0.000 2.403 75 Q HA 0.229 4.569 4.340 0.001 0.000 0.203 75 Q C 0.293 176.347 176.000 0.090 0.000 0.932 75 Q CA 0.031 55.867 55.803 0.055 0.000 0.945 75 Q CB 0.092 28.854 28.738 0.040 0.000 1.045 75 Q HN 0.514 nan 8.270 nan 0.000 0.511 76 K N 1.894 122.348 120.400 0.089 0.000 2.451 76 K HA 0.086 4.407 4.320 0.001 0.000 0.280 76 K C -0.276 176.391 176.600 0.112 0.000 1.020 76 K CA 0.053 56.406 56.287 0.109 0.000 1.008 76 K CB 0.318 32.867 32.500 0.082 0.000 0.917 76 K HN 0.123 nan 8.250 nan 0.000 0.478 77 I N -0.185 120.472 120.570 0.146 0.000 3.067 77 I HA 0.413 4.584 4.170 0.001 0.000 0.312 77 I C -0.841 175.317 176.117 0.068 0.000 1.073 77 I CA -1.305 60.067 61.300 0.120 0.000 1.016 77 I CB 1.642 39.747 38.000 0.174 0.000 1.227 77 I HN 0.315 nan 8.210 nan 0.000 0.456 78 K N 2.981 123.394 120.400 0.022 0.000 2.416 78 K HA 0.190 4.511 4.320 0.001 0.000 0.283 78 K C -1.899 174.627 176.600 -0.123 0.000 1.037 78 K CA -1.057 55.207 56.287 -0.038 0.000 0.995 78 K CB 0.410 32.892 32.500 -0.029 0.000 0.938 78 K HN 0.396 nan 8.250 nan 0.000 0.475 79 P HA -0.242 nan 4.420 nan 0.000 0.217 79 P C 0.762 177.878 177.300 -0.306 0.000 1.148 79 P CA 1.336 64.014 63.100 -0.702 0.000 0.834 79 P CB 0.195 31.340 31.700 -0.926 0.000 0.783 80 S N -2.048 113.561 115.700 -0.151 0.000 2.522 80 S HA -0.047 4.423 4.470 0.001 0.000 0.227 80 S C 1.327 175.884 174.600 -0.073 0.000 0.986 80 S CA 0.629 58.747 58.200 -0.137 0.000 0.929 80 S CB -0.791 62.320 63.200 -0.148 0.000 0.769 80 S HN 0.090 nan 8.310 nan 0.000 0.529 81 D N 2.212 122.574 120.400 -0.063 0.000 2.363 81 D HA 0.081 4.722 4.640 0.001 0.000 0.226 81 D C 1.612 177.887 176.300 -0.042 0.000 1.020 81 D CA 0.247 54.244 54.000 -0.005 0.000 0.892 81 D CB -0.300 40.515 40.800 0.025 0.000 0.900 81 D HN 0.731 nan 8.370 nan 0.000 0.531 82 I N -2.300 118.171 120.570 -0.164 0.000 2.756 82 I HA -0.091 4.080 4.170 0.001 0.000 0.262 82 I C 0.864 176.904 176.117 -0.128 0.000 1.225 82 I CA 0.200 61.286 61.300 -0.356 0.000 1.472 82 I CB -0.488 37.242 38.000 -0.451 0.000 1.094 82 I HN -0.203 nan 8.210 nan 0.000 0.454 83 Y N 3.186 123.406 120.300 -0.133 0.000 2.425 83 Y HA 0.281 4.831 4.550 0.001 0.000 0.331 83 Y C 0.137 176.013 175.900 -0.041 0.000 1.157 83 Y CA -0.152 57.892 58.100 -0.094 0.000 1.372 83 Y CB 0.408 38.803 38.460 -0.108 0.000 1.253 83 Y HN 0.331 nan 8.280 nan 0.000 0.536 84 E N 4.846 124.445 120.200 -1.003 0.000 2.343 84 E HA 0.153 4.503 4.350 0.001 0.000 0.288 84 E C -1.502 174.570 176.600 -0.879 0.000 0.907 84 E CA -0.735 55.270 56.400 -0.658 0.000 0.792 84 E CB 0.940 30.483 29.700 -0.261 0.000 1.275 84 E HN 0.777 nan 8.360 nan 0.000 0.402 85 E N 2.779 122.620 120.200 -0.599 0.000 2.765 85 E HA -0.163 4.187 4.350 0.001 0.000 0.256 85 E C -0.234 176.233 176.600 -0.221 0.000 0.935 85 E CA 1.595 57.824 56.400 -0.285 0.000 0.954 85 E CB 0.255 29.938 29.700 -0.028 0.000 0.908 85 E HN 0.667 nan 8.360 nan 0.000 0.500 86 E N -0.531 119.544 120.200 -0.209 0.000 3.801 86 E HA -0.294 4.056 4.350 0.001 0.000 0.319 86 E C -0.752 175.752 176.600 -0.161 0.000 0.784 86 E CA 0.395 56.697 56.400 -0.163 0.000 1.183 86 E CB -1.095 28.557 29.700 -0.079 0.000 1.601 86 E HN 0.517 nan 8.360 nan 0.000 0.441 87 A N 0.599 123.297 122.820 -0.205 0.000 2.340 87 A HA 0.569 4.889 4.320 0.001 0.000 0.268 87 A C 0.161 177.663 177.584 -0.138 0.000 1.100 87 A CA -0.256 51.704 52.037 -0.129 0.000 0.803 87 A CB 0.991 19.918 19.000 -0.121 0.000 1.043 87 A HN 0.051 nan 8.150 nan 0.000 0.488 88 V N 2.718 122.594 119.914 -0.063 0.000 2.417 88 V HA 0.340 4.461 4.120 0.001 0.000 0.291 88 V C -0.108 175.991 176.094 0.008 0.000 1.024 88 V CA -0.559 61.706 62.300 -0.058 0.000 0.861 88 V CB 1.480 33.274 31.823 -0.049 0.000 0.985 88 V HN 0.629 nan 8.190 nan 0.000 0.436 89 V N 5.219 125.166 119.914 0.056 0.000 2.465 89 V HA 0.335 4.456 4.120 0.001 0.000 0.279 89 V C -0.330 175.875 176.094 0.185 0.000 1.045 89 V CA -0.355 62.029 62.300 0.140 0.000 0.938 89 V CB 1.227 33.152 31.823 0.170 0.000 0.986 89 V HN 0.678 nan 8.190 nan 0.000 0.467 90 F N 8.726 128.682 119.950 0.011 0.000 2.293 90 F HA 0.554 5.082 4.527 0.001 0.000 0.370 90 F C -2.353 173.450 175.800 0.006 0.000 1.090 90 F CA -3.643 54.343 58.000 -0.022 0.000 1.133 90 F CB 1.432 40.363 39.000 -0.115 0.000 1.360 90 F HN 0.321 nan 8.300 nan 0.000 0.489 91 P HA 0.142 nan 4.420 nan 0.000 0.283 91 P C -0.463 176.921 177.300 0.140 0.000 1.412 91 P CA -0.087 63.135 63.100 0.202 0.000 0.912 91 P CB 1.139 32.924 31.700 0.141 0.000 1.132 92 V N 5.814 125.704 119.914 -0.041 0.000 2.056 92 V HA 0.162 4.283 4.120 0.001 0.000 0.267 92 V C 0.452 176.346 176.094 -0.334 0.000 1.535 92 V CA 0.173 62.348 62.300 -0.208 0.000 1.475 92 V CB -1.128 30.502 31.823 -0.322 0.000 1.441 92 V HN 0.391 nan 8.190 nan 0.000 0.500 93 L N 3.121 124.144 121.223 -0.334 0.000 2.385 93 L HA 0.683 5.023 4.340 0.001 0.000 0.273 93 L C -0.479 176.200 176.870 -0.318 0.000 0.990 93 L CA -0.638 54.006 54.840 -0.327 0.000 0.821 93 L CB 2.174 44.139 42.059 -0.158 0.000 1.279 93 L HN 0.359 nan 8.230 nan 0.000 0.412 94 H N 1.389 120.484 119.070 0.040 0.000 2.569 94 H HA 0.678 5.234 4.556 0.001 0.000 0.357 94 H C 0.453 175.790 175.328 0.015 0.000 1.153 94 H CA -0.040 56.032 56.048 0.040 0.000 1.193 94 H CB 2.019 31.811 29.762 0.051 0.000 1.602 94 H HN 0.785 nan 8.280 nan 0.000 0.523 95 G N 2.087 110.967 108.800 0.134 0.000 2.645 95 G HA2 -0.228 3.733 3.960 0.001 0.000 0.246 95 G HA3 -0.228 3.733 3.960 0.001 0.000 0.246 95 G C -2.603 172.315 174.900 0.030 0.000 1.322 95 G CA -1.102 44.035 45.100 0.062 0.000 0.898 95 G HN 0.495 nan 8.290 nan 0.000 0.573 96 P HA 0.264 nan 4.420 nan 0.000 0.265 96 P C 0.974 178.263 177.300 -0.019 0.000 1.193 96 P CA 1.089 64.189 63.100 -0.001 0.000 0.765 96 P CB 0.367 32.067 31.700 -0.000 0.000 0.823 97 M N 0.878 120.462 119.600 -0.026 0.000 2.907 97 M HA -0.172 4.309 4.480 0.001 0.000 0.186 97 M C 0.927 177.190 176.300 -0.061 0.000 0.631 97 M CA 1.784 57.053 55.300 -0.052 0.000 0.700 97 M CB -2.897 29.658 32.600 -0.075 0.000 2.523 97 M HN 0.614 nan 8.290 nan 0.000 0.323 98 G N -0.972 107.808 108.800 -0.033 0.000 2.599 98 G HA2 0.290 4.251 3.960 0.001 0.000 0.196 98 G HA3 0.290 4.251 3.960 0.001 0.000 0.196 98 G C 0.902 175.810 174.900 0.012 0.000 1.148 98 G CA 0.347 45.429 45.100 -0.030 0.000 0.809 98 G HN 0.488 nan 8.290 nan 0.000 0.764 99 E N 0.567 120.782 120.200 0.025 0.000 2.759 99 E HA 0.076 4.426 4.350 0.001 0.000 0.220 99 E C 0.123 176.738 176.600 0.024 0.000 0.974 99 E CA 0.127 56.551 56.400 0.041 0.000 1.148 99 E CB 0.806 30.543 29.700 0.060 0.000 1.059 99 E HN 0.400 nan 8.360 nan 0.000 0.493 100 D N -0.697 119.709 120.400 0.011 0.000 2.440 100 D HA 0.086 4.727 4.640 0.001 0.000 0.216 100 D C 1.266 177.569 176.300 0.005 0.000 1.150 100 D CA 0.415 54.419 54.000 0.006 0.000 0.832 100 D CB 0.481 41.283 40.800 0.002 0.000 0.992 100 D HN 0.174 nan 8.370 nan 0.000 0.502 101 G N 0.760 109.563 108.800 0.005 0.000 2.179 101 G HA2 -0.389 3.571 3.960 0.001 0.000 0.260 101 G HA3 -0.389 3.571 3.960 0.001 0.000 0.260 101 G C 1.206 176.102 174.900 -0.007 0.000 0.977 101 G CA 0.999 46.100 45.100 0.002 0.000 0.641 101 G HN 0.653 nan 8.290 nan 0.000 0.533 102 S N -0.390 115.305 115.700 -0.009 0.000 2.362 102 S HA 0.122 4.592 4.470 0.001 0.000 0.221 102 S C 2.192 176.796 174.600 0.008 0.000 1.032 102 S CA 1.445 59.643 58.200 -0.003 0.000 0.973 102 S CB -0.165 63.025 63.200 -0.018 0.000 0.849 102 S HN 0.649 nan 8.310 nan 0.000 0.465 103 I N 2.511 123.069 120.570 -0.020 0.000 2.208 103 I HA -0.123 4.048 4.170 0.001 0.000 0.245 103 I C 2.369 178.454 176.117 -0.052 0.000 1.097 103 I CA 1.479 62.779 61.300 -0.000 0.000 1.363 103 I CB -0.882 37.099 38.000 -0.032 0.000 1.051 103 I HN 0.232 nan 8.210 nan 0.000 0.413 104 Q N 0.035 119.725 119.800 -0.184 0.000 2.119 104 Q HA -0.019 4.322 4.340 0.001 0.000 0.201 104 Q C 2.280 178.114 176.000 -0.277 0.000 0.972 104 Q CA 1.576 57.086 55.803 -0.489 0.000 0.847 104 Q CB -1.074 27.504 28.738 -0.267 0.000 0.903 104 Q HN 0.559 nan 8.270 nan 0.000 0.433 105 G N -0.402 108.356 108.800 -0.070 0.000 2.408 105 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 105 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 105 G C 1.259 176.181 174.900 0.036 0.000 1.150 105 G CA 0.511 45.611 45.100 -0.000 0.000 0.776 105 G HN 0.412 nan 8.290 nan 0.000 0.542 106 F N 1.146 121.041 119.950 -0.091 0.000 2.163 106 F HA 0.136 4.664 4.527 0.001 0.000 0.297 106 F C 2.262 178.025 175.800 -0.061 0.000 1.094 106 F CA 0.996 58.956 58.000 -0.066 0.000 1.290 106 F CB -0.152 38.819 39.000 -0.048 0.000 1.017 106 F HN 0.030 nan 8.300 nan 0.000 0.483 107 L N 0.256 121.394 121.223 -0.141 0.000 2.093 107 L HA -0.140 4.200 4.340 0.001 0.000 0.208 107 L C 2.423 179.256 176.870 -0.061 0.000 1.085 107 L CA 1.320 56.039 54.840 -0.201 0.000 0.755 107 L CB -0.769 41.201 42.059 -0.149 0.000 0.904 107 L HN 0.200 nan 8.230 nan 0.000 0.435 108 E N -0.142 120.049 120.200 -0.016 0.000 2.077 108 E HA -0.193 4.158 4.350 0.001 0.000 0.193 108 E C 2.293 178.906 176.600 0.021 0.000 0.989 108 E CA 1.357 57.816 56.400 0.099 0.000 0.800 108 E CB -0.095 29.671 29.700 0.110 0.000 0.746 108 E HN 0.281 nan 8.360 nan 0.000 0.452 109 V N 1.208 121.086 119.914 -0.059 0.000 2.407 109 V HA -0.223 3.897 4.120 0.001 0.000 0.248 109 V C 2.078 178.083 176.094 -0.149 0.000 1.055 109 V CA 1.195 63.438 62.300 -0.094 0.000 1.049 109 V CB -0.267 31.499 31.823 -0.096 0.000 0.662 109 V HN 0.199 nan 8.190 nan 0.000 0.455 110 L N -0.470 120.610 121.223 -0.238 0.000 2.552 110 L HA 0.117 4.457 4.340 0.001 0.000 0.227 110 L C 1.213 178.058 176.870 -0.041 0.000 1.146 110 L CA 0.876 55.573 54.840 -0.239 0.000 0.858 110 L CB -1.115 40.724 42.059 -0.366 0.000 0.969 110 L HN 0.378 nan 8.230 nan 0.000 0.451 111 K N -0.107 120.338 120.400 0.075 0.000 3.239 111 K HA -0.185 4.135 4.320 0.001 0.000 0.270 111 K C -0.446 176.399 176.600 0.408 0.000 1.083 111 K CA 0.488 56.947 56.287 0.286 0.000 0.782 111 K CB -1.214 31.412 32.500 0.210 0.000 1.290 111 K HN 0.258 nan 8.250 nan 0.000 0.474 112 M N 0.244 120.021 119.600 0.294 0.000 2.464 112 M HA 0.379 4.859 4.480 0.001 0.000 0.308 112 M C -2.440 173.895 176.300 0.059 0.000 1.127 112 M CA -2.291 53.040 55.300 0.051 0.000 0.913 112 M CB 1.919 34.546 32.600 0.045 0.000 1.689 112 M HN -0.207 nan 8.290 nan 0.000 0.445 113 P HA 0.106 nan 4.420 nan 0.000 0.268 113 P C -1.801 175.525 177.300 0.044 0.000 1.205 113 P CA 0.255 63.247 63.100 -0.180 0.000 0.771 113 P CB 0.078 31.552 31.700 -0.376 0.000 0.858 114 Y N -0.816 119.488 120.300 0.006 0.000 2.544 114 Y HA 0.578 5.129 4.550 0.001 0.000 0.342 114 Y C -0.953 174.925 175.900 -0.037 0.000 1.062 114 Y CA -1.821 56.277 58.100 -0.004 0.000 1.023 114 Y CB 0.417 38.905 38.460 0.046 0.000 1.308 114 Y HN -0.010 nan 8.280 nan 0.000 0.457 115 V N 3.957 123.856 119.914 -0.024 0.000 2.572 115 V HA 0.584 4.704 4.120 0.001 0.000 0.291 115 V C 0.760 176.853 176.094 -0.002 0.000 1.039 115 V CA 1.391 63.579 62.300 -0.186 0.000 1.055 115 V CB 0.128 31.599 31.823 -0.585 0.000 0.969 115 V HN 1.417 nan 8.190 nan 0.000 0.482 116 G N 4.173 112.951 108.800 -0.036 0.000 2.331 116 G HA2 0.046 4.006 3.960 0.001 0.000 0.479 116 G HA3 0.046 4.006 3.960 0.001 0.000 0.479 116 G C -0.285 174.668 174.900 0.088 0.000 1.262 116 G CA -0.371 44.771 45.100 0.070 0.000 1.029 116 G HN 1.057 nan 8.290 nan 0.000 0.487 117 T N -0.598 114.028 114.554 0.121 0.000 2.849 117 T HA 0.544 4.894 4.350 0.001 0.000 0.284 117 T C 0.968 175.771 174.700 0.172 0.000 1.004 117 T CA 0.356 62.498 62.100 0.070 0.000 1.021 117 T CB 1.128 70.001 68.868 0.009 0.000 1.013 117 T HN 1.494 nan 8.240 nan 0.000 0.527 118 N N 0.868 119.631 118.700 0.105 0.000 2.328 118 N HA 0.158 4.898 4.740 0.001 0.000 0.277 118 N C 1.032 176.621 175.510 0.131 0.000 1.286 118 N CA -0.652 52.507 53.050 0.181 0.000 0.949 118 N CB -0.180 38.361 38.487 0.091 0.000 1.136 118 N HN 0.614 nan 8.380 nan 0.000 0.550 119 I N -1.225 119.412 120.570 0.111 0.000 2.202 119 I HA -0.167 4.004 4.170 0.001 0.000 0.242 119 I C 2.152 178.287 176.117 0.030 0.000 1.091 119 I CA 0.908 62.243 61.300 0.057 0.000 1.368 119 I CB -0.327 37.700 38.000 0.046 0.000 1.058 119 I HN 0.423 nan 8.210 nan 0.000 0.410 120 L N 0.696 121.931 121.223 0.020 0.000 2.017 120 L HA -0.212 4.129 4.340 0.001 0.000 0.208 120 L C 2.734 179.597 176.870 -0.011 0.000 1.073 120 L CA 2.349 57.191 54.840 0.002 0.000 0.745 120 L CB -0.639 41.416 42.059 -0.005 0.000 0.894 120 L HN 0.373 nan 8.230 nan 0.000 0.432 121 S N -2.281 113.405 115.700 -0.023 0.000 2.406 121 S HA -0.097 4.374 4.470 0.001 0.000 0.228 121 S C 1.979 176.563 174.600 -0.028 0.000 1.020 121 S CA 0.951 59.121 58.200 -0.050 0.000 0.965 121 S CB -0.617 62.518 63.200 -0.107 0.000 0.798 121 S HN 0.476 nan 8.310 nan 0.000 0.488 122 S N 2.577 118.278 115.700 0.000 0.000 2.348 122 S HA -0.120 4.350 4.470 0.001 0.000 0.221 122 S C 2.436 177.039 174.600 0.005 0.000 1.033 122 S CA 1.710 59.919 58.200 0.014 0.000 1.010 122 S CB -0.704 62.516 63.200 0.034 0.000 0.891 122 S HN 0.898 nan 8.310 nan 0.000 0.442 123 S N 1.321 117.024 115.700 0.004 0.000 2.371 123 S HA -0.015 4.456 4.470 0.001 0.000 0.224 123 S C 1.913 176.510 174.600 -0.006 0.000 1.029 123 S CA 0.986 59.186 58.200 0.001 0.000 0.978 123 S CB -0.772 62.431 63.200 0.004 0.000 0.833 123 S HN 0.264 nan 8.310 nan 0.000 0.466 124 V N 2.636 122.543 119.914 -0.011 0.000 2.343 124 V HA -0.105 4.016 4.120 0.001 0.000 0.247 124 V C 3.119 179.197 176.094 -0.026 0.000 1.051 124 V CA 1.735 64.024 62.300 -0.019 0.000 1.036 124 V CB -1.412 30.398 31.823 -0.022 0.000 0.654 124 V HN 0.669 nan 8.190 nan 0.000 0.451 125 A N -0.817 121.987 122.820 -0.026 0.000 2.015 125 A HA -0.215 4.106 4.320 0.001 0.000 0.219 125 A C 2.098 179.664 177.584 -0.029 0.000 1.163 125 A CA 2.075 54.094 52.037 -0.030 0.000 0.646 125 A CB -0.493 18.494 19.000 -0.022 0.000 0.806 125 A HN 0.482 nan 8.150 nan 0.000 0.448 126 M N -0.011 119.578 119.600 -0.018 0.000 2.319 126 M HA 0.018 4.498 4.480 0.001 0.000 0.265 126 M C -0.001 176.285 176.300 -0.023 0.000 1.068 126 M CA 1.065 56.356 55.300 -0.015 0.000 1.118 126 M CB -0.290 32.308 32.600 -0.004 0.000 1.395 126 M HN 0.270 nan 8.290 nan 0.000 0.435 127 D N 0.209 120.594 120.400 -0.025 0.000 2.467 127 D HA 0.132 4.773 4.640 0.001 0.000 0.220 127 D C 0.834 177.103 176.300 -0.051 0.000 1.103 127 D CA -0.025 53.959 54.000 -0.027 0.000 0.886 127 D CB 0.721 41.513 40.800 -0.014 0.000 1.025 127 D HN 0.154 nan 8.370 nan 0.000 0.514 128 K N 3.094 123.453 120.400 -0.068 0.000 2.103 128 K HA -0.131 4.190 4.320 0.001 0.000 0.207 128 K C 1.560 178.056 176.600 -0.173 0.000 1.048 128 K CA 1.197 57.411 56.287 -0.122 0.000 0.930 128 K CB 0.039 32.468 32.500 -0.118 0.000 0.716 128 K HN 0.551 nan 8.250 nan 0.000 0.444 129 I N 0.299 120.806 120.570 -0.105 0.000 2.226 129 I HA -0.286 3.884 4.170 0.001 0.000 0.245 129 I C 2.007 178.092 176.117 -0.053 0.000 1.100 129 I CA 1.523 62.780 61.300 -0.072 0.000 1.374 129 I CB -0.407 37.619 38.000 0.042 0.000 1.057 129 I HN 0.238 nan 8.210 nan 0.000 0.413 130 T N -0.451 114.082 114.554 -0.036 0.000 2.812 130 T HA -0.115 4.235 4.350 0.001 0.000 0.264 130 T C 1.928 176.605 174.700 -0.037 0.000 1.042 130 T CA 1.712 63.800 62.100 -0.019 0.000 1.140 130 T CB -0.329 68.532 68.868 -0.011 0.000 0.870 130 T HN 0.317 nan 8.240 nan 0.000 0.445 131 T N 2.799 117.316 114.554 -0.063 0.000 2.635 131 T HA -0.161 4.190 4.350 0.001 0.000 0.267 131 T C 2.064 176.714 174.700 -0.084 0.000 1.040 131 T CA 1.371 63.429 62.100 -0.070 0.000 1.156 131 T CB -0.489 68.328 68.868 -0.084 0.000 0.863 131 T HN 0.288 nan 8.240 nan 0.000 0.430 132 N N 1.154 119.760 118.700 -0.156 0.000 2.069 132 N HA -0.089 4.652 4.740 0.001 0.000 0.191 132 N C 2.075 177.571 175.510 -0.023 0.000 1.031 132 N CA 1.206 54.149 53.050 -0.178 0.000 0.852 132 N CB -0.412 37.730 38.487 -0.575 0.000 1.018 132 N HN 0.545 nan 8.380 nan 0.000 0.423 133 Q N 0.001 119.809 119.800 0.014 0.000 2.084 133 Q HA -0.029 4.311 4.340 0.001 0.000 0.202 133 Q C 2.069 178.091 176.000 0.037 0.000 0.978 133 Q CA 0.967 56.810 55.803 0.067 0.000 0.844 133 Q CB -0.007 28.774 28.738 0.072 0.000 0.898 133 Q HN 0.142 nan 8.270 nan 0.000 0.426 134 V N 0.901 120.822 119.914 0.012 0.000 2.307 134 V HA -0.243 3.878 4.120 0.001 0.000 0.245 134 V C 2.114 178.213 176.094 0.008 0.000 1.045 134 V CA 1.534 63.839 62.300 0.008 0.000 1.024 134 V CB -0.420 31.401 31.823 -0.003 0.000 0.651 134 V HN 0.348 nan 8.190 nan 0.000 0.449 135 L N -0.496 120.727 121.223 -0.001 0.000 2.072 135 L HA -0.135 4.205 4.340 0.001 0.000 0.205 135 L C 2.559 179.433 176.870 0.006 0.000 1.079 135 L CA 1.506 56.345 54.840 -0.003 0.000 0.752 135 L CB -0.633 41.414 42.059 -0.021 0.000 0.906 135 L HN 0.372 nan 8.230 nan 0.000 0.436 136 E N -0.515 119.700 120.200 0.026 0.000 2.153 136 E HA -0.215 4.136 4.350 0.001 0.000 0.194 136 E C 2.318 178.940 176.600 0.036 0.000 0.988 136 E CA 1.412 57.837 56.400 0.043 0.000 0.811 136 E CB -0.053 29.698 29.700 0.086 0.000 0.746 136 E HN 0.305 nan 8.360 nan 0.000 0.466 137 S N 0.239 115.959 115.700 0.034 0.000 2.357 137 S HA -0.053 4.418 4.470 0.001 0.000 0.221 137 S C 1.945 176.559 174.600 0.023 0.000 1.031 137 S CA 1.092 59.309 58.200 0.028 0.000 0.982 137 S CB 0.019 63.236 63.200 0.028 0.000 0.853 137 S HN 0.288 nan 8.310 nan 0.000 0.458 138 A N 0.342 123.174 122.820 0.021 0.000 2.238 138 A HA 0.377 4.698 4.320 0.001 0.000 0.210 138 A C 1.100 178.699 177.584 0.024 0.000 1.179 138 A CA 0.811 52.861 52.037 0.022 0.000 0.827 138 A CB -0.274 18.738 19.000 0.021 0.000 0.856 138 A HN 0.683 nan 8.150 nan 0.000 0.488 139 T N -4.761 109.804 114.554 0.018 0.000 2.778 139 T HA 0.437 4.787 4.350 0.001 0.000 0.293 139 T C 0.287 174.988 174.700 0.001 0.000 1.144 139 T CA 0.443 62.552 62.100 0.015 0.000 1.010 139 T CB 1.191 70.064 68.868 0.009 0.000 1.325 139 T HN 0.334 nan 8.240 nan 0.000 0.515 140 T N -0.838 113.712 114.554 -0.007 0.000 3.215 140 T HA 0.410 4.761 4.350 0.001 0.000 0.271 140 T C 0.362 174.967 174.700 -0.158 0.000 1.012 140 T CA -0.465 61.621 62.100 -0.025 0.000 0.899 140 T CB -0.945 67.945 68.868 0.038 0.000 1.089 140 T HN 0.594 nan 8.240 nan 0.000 0.552 141 I N 3.133 123.540 120.570 -0.272 0.000 2.452 141 I HA 0.290 4.460 4.170 0.001 0.000 0.287 141 I C -2.334 173.599 176.117 -0.307 0.000 1.079 141 I CA -2.404 58.533 61.300 -0.605 0.000 1.387 141 I CB 0.672 38.395 38.000 -0.463 0.000 1.404 141 I HN 0.013 nan 8.210 nan 0.000 0.522 142 P HA 0.149 nan 4.420 nan 0.000 0.275 142 P C -0.963 176.405 177.300 0.112 0.000 1.227 142 P CA -0.422 62.649 63.100 -0.049 0.000 0.781 142 P CB 0.623 32.214 31.700 -0.183 0.000 0.906 143 Q N 1.151 121.083 119.800 0.220 0.000 2.266 143 Q HA 0.342 4.683 4.340 0.001 0.000 0.261 143 Q C -0.365 175.828 176.000 0.323 0.000 0.985 143 Q CA -1.020 54.910 55.803 0.211 0.000 0.873 143 Q CB 1.417 30.228 28.738 0.122 0.000 1.306 143 Q HN 0.159 nan 8.270 nan 0.000 0.447 144 V N 1.807 121.866 119.914 0.241 0.000 2.617 144 V HA 0.029 4.150 4.120 0.001 0.000 0.304 144 V C 0.512 176.713 176.094 0.178 0.000 1.040 144 V CA -0.027 62.355 62.300 0.137 0.000 1.149 144 V CB 0.357 32.279 31.823 0.164 0.000 0.914 144 V HN 0.852 nan 8.190 nan 0.000 0.487 145 A N 6.314 129.180 122.820 0.076 0.000 2.540 145 A HA 0.450 4.771 4.320 0.001 0.000 0.239 145 A C -0.436 177.269 177.584 0.203 0.000 1.061 145 A CA 0.325 52.431 52.037 0.115 0.000 0.758 145 A CB -0.305 18.686 19.000 -0.015 0.000 0.991 145 A HN 1.324 nan 8.150 nan 0.000 0.502 146 Y N -1.034 119.263 120.300 -0.004 0.000 2.656 146 Y HA 0.654 5.205 4.550 0.001 0.000 0.334 146 Y C -1.276 174.624 175.900 -0.000 0.000 1.179 146 Y CA -1.667 56.435 58.100 0.003 0.000 1.050 146 Y CB 0.625 39.097 38.460 0.019 0.000 1.308 146 Y HN 0.487 nan 8.280 nan 0.000 0.456 147 V N 1.898 121.718 119.914 -0.157 0.000 2.656 147 V HA 0.895 5.016 4.120 0.001 0.000 0.307 147 V C -0.332 175.782 176.094 0.033 0.000 1.051 147 V CA -0.512 61.662 62.300 -0.210 0.000 0.893 147 V CB 1.466 33.222 31.823 -0.112 0.000 0.999 147 V HN 1.184 nan 8.190 nan 0.000 0.426 148 A N 4.367 127.209 122.820 0.037 0.000 2.305 148 A HA 0.886 5.207 4.320 0.001 0.000 0.322 148 A C -1.041 176.579 177.584 0.059 0.000 1.187 148 A CA -0.428 51.685 52.037 0.126 0.000 0.825 148 A CB 1.097 20.207 19.000 0.184 0.000 1.164 148 A HN 0.923 nan 8.150 nan 0.000 0.498 149 L N 3.907 125.167 121.223 0.062 0.000 2.356 149 L HA 0.608 4.948 4.340 0.001 0.000 0.277 149 L C -1.256 175.641 176.870 0.046 0.000 0.996 149 L CA -0.372 54.494 54.840 0.043 0.000 0.822 149 L CB 1.317 43.400 42.059 0.040 0.000 1.256 149 L HN 0.525 nan 8.230 nan 0.000 0.413 150 I N 4.023 124.615 120.570 0.037 0.000 2.312 150 I HA 0.284 4.455 4.170 0.001 0.000 0.290 150 I C 0.505 176.639 176.117 0.029 0.000 1.008 150 I CA -0.386 60.934 61.300 0.034 0.000 1.226 150 I CB 1.082 39.099 38.000 0.030 0.000 1.371 150 I HN 0.773 nan 8.210 nan 0.000 0.468 151 E N 4.278 124.496 120.200 0.031 0.000 2.765 151 E HA 0.095 4.446 4.350 0.001 0.000 0.256 151 E C 1.151 177.762 176.600 0.020 0.000 0.935 151 E CA 1.324 57.739 56.400 0.026 0.000 0.954 151 E CB 0.362 30.078 29.700 0.026 0.000 0.908 151 E HN 0.944 nan 8.360 nan 0.000 0.500 152 G N 3.917 112.727 108.800 0.017 0.000 2.436 152 G HA2 -0.248 3.713 3.960 0.001 0.000 0.204 152 G HA3 -0.248 3.713 3.960 0.001 0.000 0.204 152 G C -0.208 174.699 174.900 0.012 0.000 1.026 152 G CA -0.044 45.064 45.100 0.013 0.000 0.658 152 G HN 0.600 nan 8.290 nan 0.000 0.499 153 E N 3.193 123.401 120.200 0.014 0.000 2.415 153 E HA 0.342 4.692 4.350 0.001 0.000 0.263 153 E C -2.020 174.586 176.600 0.010 0.000 0.995 153 E CA -1.001 55.406 56.400 0.011 0.000 0.915 153 E CB 0.583 30.290 29.700 0.011 0.000 0.951 153 E HN 0.253 nan 8.360 nan 0.000 0.449 154 P HA -0.121 nan 4.420 nan 0.000 0.261 154 P C 0.381 177.686 177.300 0.008 0.000 1.183 154 P CA 0.126 63.230 63.100 0.007 0.000 0.761 154 P CB 0.630 32.333 31.700 0.004 0.000 0.785 155 L N 4.035 125.263 121.223 0.010 0.000 2.017 155 L HA -0.172 4.168 4.340 0.001 0.000 0.208 155 L C 2.356 179.232 176.870 0.010 0.000 1.073 155 L CA 1.923 56.770 54.840 0.012 0.000 0.745 155 L CB -0.873 41.194 42.059 0.014 0.000 0.894 155 L HN 0.428 nan 8.230 nan 0.000 0.432 156 E N -0.820 119.385 120.200 0.008 0.000 2.058 156 E HA -0.245 4.106 4.350 0.001 0.000 0.194 156 E C 2.155 178.758 176.600 0.005 0.000 0.997 156 E CA 1.585 57.990 56.400 0.008 0.000 0.801 156 E CB -0.104 29.600 29.700 0.006 0.000 0.746 156 E HN 0.731 nan 8.360 nan 0.000 0.450 157 S N -0.074 115.627 115.700 0.002 0.000 2.461 157 S HA -0.019 4.452 4.470 0.001 0.000 0.228 157 S C 1.796 176.391 174.600 -0.007 0.000 1.005 157 S CA 0.286 58.484 58.200 -0.003 0.000 0.942 157 S CB 0.057 63.255 63.200 -0.005 0.000 0.776 157 S HN 0.039 nan 8.310 nan 0.000 0.514 158 K N 1.793 122.191 120.400 -0.004 0.000 2.026 158 K HA 0.108 4.428 4.320 0.001 0.000 0.208 158 K C 2.082 178.679 176.600 -0.005 0.000 1.048 158 K CA 1.225 57.509 56.287 -0.006 0.000 0.929 158 K CB -0.966 31.536 32.500 0.004 0.000 0.713 158 K HN 0.448 nan 8.250 nan 0.000 0.439 159 L N 0.295 121.522 121.223 0.007 0.000 2.042 159 L HA -0.204 4.136 4.340 0.001 0.000 0.210 159 L C 2.520 179.393 176.870 0.005 0.000 1.076 159 L CA 1.496 56.347 54.840 0.018 0.000 0.749 159 L CB -0.601 41.476 42.059 0.030 0.000 0.893 159 L HN 0.116 nan 8.230 nan 0.000 0.432 160 A N -0.485 122.335 122.820 -0.001 0.000 1.968 160 A HA -0.219 4.101 4.320 0.001 0.000 0.217 160 A C 2.276 179.842 177.584 -0.030 0.000 1.169 160 A CA 1.559 53.591 52.037 -0.009 0.000 0.638 160 A CB -0.418 18.579 19.000 -0.006 0.000 0.812 160 A HN 0.486 nan 8.150 nan 0.000 0.446 161 E N -0.019 120.160 120.200 -0.035 0.000 2.047 161 E HA -0.130 4.220 4.350 0.001 0.000 0.191 161 E C 1.860 178.414 176.600 -0.076 0.000 0.987 161 E CA 1.429 57.797 56.400 -0.054 0.000 0.799 161 E CB -0.153 29.516 29.700 -0.052 0.000 0.752 161 E HN 0.280 nan 8.360 nan 0.000 0.449 162 V N 1.576 121.447 119.914 -0.071 0.000 2.252 162 V HA -0.295 3.826 4.120 0.001 0.000 0.249 162 V C 2.121 178.119 176.094 -0.159 0.000 1.056 162 V CA 2.403 64.640 62.300 -0.105 0.000 1.022 162 V CB -0.538 31.238 31.823 -0.078 0.000 0.641 162 V HN 0.334 nan 8.190 nan 0.000 0.445 163 E N -0.599 119.520 120.200 -0.135 0.000 2.268 163 E HA -0.232 4.119 4.350 0.001 0.000 0.195 163 E C 2.151 178.680 176.600 -0.118 0.000 0.995 163 E CA 1.030 57.332 56.400 -0.164 0.000 0.836 163 E CB -0.011 29.653 29.700 -0.061 0.000 0.763 163 E HN 0.653 nan 8.360 nan 0.000 0.491 164 E N 1.638 121.786 120.200 -0.087 0.000 2.051 164 E HA -0.124 4.227 4.350 0.001 0.000 0.189 164 E C 1.541 178.092 176.600 -0.082 0.000 0.979 164 E CA 1.375 57.734 56.400 -0.069 0.000 0.803 164 E CB 0.108 29.777 29.700 -0.051 0.000 0.761 164 E HN 0.010 nan 8.360 nan 0.000 0.451 165 K N -0.560 119.781 120.400 -0.099 0.000 2.167 165 K HA 0.155 4.475 4.320 0.001 0.000 0.203 165 K C 0.299 176.834 176.600 -0.108 0.000 1.052 165 K CA 0.513 56.740 56.287 -0.100 0.000 0.956 165 K CB 0.219 32.647 32.500 -0.120 0.000 0.735 165 K HN 0.123 nan 8.250 nan 0.000 0.451 166 L N 0.583 121.718 121.223 -0.147 0.000 2.301 166 L HA 0.505 4.846 4.340 0.001 0.000 0.264 166 L C -0.412 176.322 176.870 -0.227 0.000 1.016 166 L CA -1.105 53.633 54.840 -0.170 0.000 0.821 166 L CB 1.786 43.738 42.059 -0.178 0.000 1.346 166 L HN -0.090 nan 8.230 nan 0.000 0.429 167 I N 0.426 120.879 120.570 -0.196 0.000 2.406 167 I HA 0.294 4.464 4.170 0.001 0.000 0.290 167 I C -0.802 175.211 176.117 -0.174 0.000 0.999 167 I CA -0.686 60.507 61.300 -0.179 0.000 1.124 167 I CB 1.670 39.621 38.000 -0.081 0.000 1.289 167 I HN 0.343 nan 8.210 nan 0.000 0.441 168 Y N 6.964 127.242 120.300 -0.037 0.000 2.683 168 Y HA 0.071 4.621 4.550 0.001 0.000 0.340 168 Y C -1.612 174.260 175.900 -0.047 0.000 1.245 168 Y CA -1.244 56.825 58.100 -0.052 0.000 1.485 168 Y CB -0.351 38.076 38.460 -0.055 0.000 1.328 168 Y HN 0.351 nan 8.280 nan 0.000 0.603 169 P HA 0.230 nan 4.420 nan 0.000 0.274 169 P C -0.926 176.389 177.300 0.024 0.000 1.231 169 P CA -0.215 62.929 63.100 0.074 0.000 0.790 169 P CB 1.347 33.006 31.700 -0.069 0.000 0.951 170 V N -1.299 118.600 119.914 -0.026 0.000 3.074 170 V HA 0.667 4.788 4.120 0.001 0.000 0.314 170 V C -0.880 175.065 176.094 -0.248 0.000 1.117 170 V CA -1.045 61.242 62.300 -0.020 0.000 1.014 170 V CB 1.673 33.495 31.823 -0.001 0.000 1.057 170 V HN 0.256 nan 8.190 nan 0.000 0.438 171 F N 0.957 120.931 119.950 0.040 0.000 2.469 171 F HA 0.777 5.304 4.527 0.001 0.000 0.332 171 F C 0.042 175.863 175.800 0.036 0.000 1.103 171 F CA -0.748 57.273 58.000 0.035 0.000 0.979 171 F CB 2.237 41.253 39.000 0.027 0.000 1.137 171 F HN 0.375 nan 8.300 nan 0.000 0.463 172 V N 3.552 123.557 119.914 0.152 0.000 2.448 172 V HA 0.536 4.657 4.120 0.001 0.000 0.295 172 V C -0.687 175.462 176.094 0.092 0.000 1.025 172 V CA -0.957 61.405 62.300 0.103 0.000 0.859 172 V CB 1.699 33.557 31.823 0.058 0.000 0.988 172 V HN 0.767 nan 8.190 nan 0.000 0.431 173 K N 4.843 125.286 120.400 0.072 0.000 2.502 173 K HA 0.713 5.033 4.320 0.001 0.000 0.257 173 K C -3.232 173.380 176.600 0.020 0.000 0.938 173 K CA -2.044 54.260 56.287 0.028 0.000 0.819 173 K CB 2.700 35.213 32.500 0.023 0.000 1.333 173 K HN 0.307 nan 8.250 nan 0.000 0.434 174 P HA -0.018 nan 4.420 nan 0.000 0.271 174 P C 0.162 177.476 177.300 0.023 0.000 1.218 174 P CA -0.139 62.977 63.100 0.028 0.000 0.780 174 P CB 1.222 32.947 31.700 0.041 0.000 0.901 175 A N 3.533 126.376 122.820 0.038 0.000 1.930 175 A HA -0.165 4.155 4.320 0.001 0.000 0.217 175 A C 1.127 178.725 177.584 0.023 0.000 1.175 175 A CA 1.375 53.428 52.037 0.028 0.000 0.627 175 A CB -1.627 17.392 19.000 0.032 0.000 0.815 175 A HN 0.817 nan 8.150 nan 0.000 0.443 183 I N 2.126 122.637 120.570 -0.097 0.000 2.436 183 I HA 0.353 4.524 4.170 0.001 0.000 0.289 183 I C 0.083 176.235 176.117 0.059 0.000 1.083 183 I CA 0.271 61.580 61.300 0.015 0.000 1.372 183 I CB 1.163 39.191 38.000 0.047 0.000 1.408 183 I HN 0.041 nan 8.210 nan 0.000 0.516 184 S N 5.730 121.472 115.700 0.071 0.000 2.526 184 S HA 0.406 4.876 4.470 0.001 0.000 0.293 184 S C -0.455 174.120 174.600 -0.041 0.000 1.092 184 S CA -0.903 57.317 58.200 0.034 0.000 0.980 184 S CB 2.159 65.362 63.200 0.005 0.000 1.048 184 S HN 0.526 nan 8.310 nan 0.000 0.483 185 K N 1.557 121.852 120.400 -0.174 0.000 2.174 185 K HA 0.687 5.008 4.320 0.001 0.000 0.275 185 K C -0.777 175.646 176.600 -0.295 0.000 1.015 185 K CA -0.458 55.517 56.287 -0.521 0.000 0.933 185 K CB 0.714 32.867 32.500 -0.579 0.000 1.025 185 K HN 0.699 nan 8.250 nan 0.000 0.463 186 A N 3.660 126.307 122.820 -0.288 0.000 2.343 186 A HA 0.318 4.639 4.320 0.001 0.000 0.308 186 A C -0.332 177.179 177.584 -0.121 0.000 1.092 186 A CA -0.662 51.288 52.037 -0.144 0.000 0.751 186 A CB 1.108 20.097 19.000 -0.018 0.000 1.203 186 A HN 0.901 nan 8.150 nan 0.000 0.452 187 E N 0.811 120.872 120.200 -0.231 0.000 2.489 187 E HA 0.067 4.417 4.350 0.001 0.000 0.204 187 E C -0.489 175.662 176.600 -0.748 0.000 1.006 187 E CA 0.418 56.647 56.400 -0.285 0.000 0.936 187 E CB 0.370 29.958 29.700 -0.187 0.000 1.002 187 E HN 0.855 nan 8.360 nan 0.000 0.488 188 N N -1.466 116.658 118.700 -0.961 0.000 2.823 188 N HA 0.150 4.891 4.740 0.001 0.000 0.251 188 N C 0.167 175.260 175.510 -0.695 0.000 1.392 188 N CA -0.734 51.695 53.050 -1.036 0.000 0.864 188 N CB 1.103 39.320 38.487 -0.451 0.000 1.481 188 N HN -0.291 nan 8.380 nan 0.000 0.508 189 R N -0.587 119.703 120.500 -0.350 0.000 2.117 189 R HA -0.119 4.222 4.340 0.001 0.000 0.243 189 R C 0.846 177.119 176.300 -0.046 0.000 1.143 189 R CA 2.631 58.712 56.100 -0.033 0.000 0.968 189 R CB -0.689 29.629 30.300 0.030 0.000 0.863 189 R HN 0.775 nan 8.270 nan 0.000 0.444 190 T N 0.648 115.150 114.554 -0.087 0.000 2.737 190 T HA -0.104 4.247 4.350 0.001 0.000 0.265 190 T C 1.087 175.750 174.700 -0.062 0.000 1.038 190 T CA 1.463 63.526 62.100 -0.062 0.000 1.144 190 T CB -0.330 68.499 68.868 -0.065 0.000 0.866 190 T HN 0.314 nan 8.240 nan 0.000 0.434 191 D N 1.039 121.377 120.400 -0.102 0.000 2.123 191 D HA -0.059 4.581 4.640 0.001 0.000 0.196 191 D C 2.027 178.298 176.300 -0.048 0.000 0.992 191 D CA 0.563 54.510 54.000 -0.088 0.000 0.833 191 D CB -0.478 40.240 40.800 -0.137 0.000 0.954 191 D HN 0.164 nan 8.370 nan 0.000 0.455 192 L N 1.141 122.348 121.223 -0.026 0.000 2.017 192 L HA -0.146 4.195 4.340 0.001 0.000 0.208 192 L C 1.964 178.853 176.870 0.031 0.000 1.073 192 L CA 1.840 56.706 54.840 0.043 0.000 0.745 192 L CB -0.425 41.716 42.059 0.137 0.000 0.894 192 L HN -0.174 nan 8.230 nan 0.000 0.432 193 K N -0.934 119.478 120.400 0.020 0.000 2.026 193 K HA -0.189 4.132 4.320 0.001 0.000 0.208 193 K C 2.152 178.761 176.600 0.015 0.000 1.048 193 K CA 1.877 58.175 56.287 0.019 0.000 0.929 193 K CB -0.175 32.331 32.500 0.010 0.000 0.713 193 K HN 0.456 nan 8.250 nan 0.000 0.439 194 Q N -0.337 119.465 119.800 0.005 0.000 2.084 194 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 194 Q C 2.113 178.124 176.000 0.018 0.000 0.978 194 Q CA 1.561 57.368 55.803 0.007 0.000 0.844 194 Q CB -0.136 28.599 28.738 -0.004 0.000 0.898 194 Q HN 0.365 nan 8.270 nan 0.000 0.426 195 A N 0.668 123.496 122.820 0.013 0.000 1.898 195 A HA -0.164 4.156 4.320 0.001 0.000 0.216 195 A C 2.019 179.627 177.584 0.041 0.000 1.181 195 A CA 1.101 53.152 52.037 0.022 0.000 0.620 195 A CB -0.572 18.433 19.000 0.008 0.000 0.819 195 A HN 0.312 nan 8.150 nan 0.000 0.442 196 I N -0.250 120.344 120.570 0.041 0.000 2.226 196 I HA -0.276 3.894 4.170 0.001 0.000 0.245 196 I C 2.961 179.111 176.117 0.055 0.000 1.100 196 I CA 1.006 62.335 61.300 0.049 0.000 1.374 196 I CB -0.293 37.733 38.000 0.042 0.000 1.057 196 I HN 0.361 nan 8.210 nan 0.000 0.413 197 A N 0.579 123.426 122.820 0.046 0.000 1.902 197 A HA -0.222 4.098 4.320 0.001 0.000 0.217 197 A C 2.244 179.866 177.584 0.065 0.000 1.181 197 A CA 1.658 53.722 52.037 0.045 0.000 0.623 197 A CB -0.731 18.288 19.000 0.031 0.000 0.818 197 A HN 0.402 nan 8.150 nan 0.000 0.443 198 L N -0.493 120.780 121.223 0.082 0.000 2.072 198 L HA 0.093 4.433 4.340 0.001 0.000 0.205 198 L C 2.637 179.642 176.870 0.226 0.000 1.079 198 L CA 2.012 56.934 54.840 0.137 0.000 0.752 198 L CB -0.778 41.368 42.059 0.144 0.000 0.906 198 L HN 0.312 nan 8.230 nan 0.000 0.436 199 A N -0.235 122.684 122.820 0.165 0.000 1.948 199 A HA -0.217 4.103 4.320 0.001 0.000 0.220 199 A C 2.241 179.937 177.584 0.187 0.000 1.177 199 A CA 2.200 54.336 52.037 0.165 0.000 0.636 199 A CB -1.067 17.981 19.000 0.080 0.000 0.815 199 A HN 0.521 nan 8.150 nan 0.000 0.449 200 L N -0.878 120.420 121.223 0.124 0.000 2.362 200 L HA -0.116 4.225 4.340 0.001 0.000 0.219 200 L C 2.220 179.136 176.870 0.077 0.000 1.134 200 L CA 0.922 55.817 54.840 0.092 0.000 0.807 200 L CB -0.240 41.854 42.059 0.058 0.000 0.927 200 L HN 0.329 nan 8.230 nan 0.000 0.447 201 K N -0.966 119.480 120.400 0.076 0.000 2.366 201 K HA -0.089 4.231 4.320 0.001 0.000 0.198 201 K C 1.694 178.228 176.600 -0.109 0.000 1.044 201 K CA 1.036 57.305 56.287 -0.031 0.000 0.973 201 K CB 0.070 32.524 32.500 -0.076 0.000 0.767 201 K HN 0.310 nan 8.250 nan 0.000 0.475 202 Y N 0.401 120.710 120.300 0.015 0.000 2.301 202 Y HA 0.020 4.571 4.550 0.001 0.000 0.295 202 Y C 0.769 176.678 175.900 0.014 0.000 1.119 202 Y CA 0.426 58.535 58.100 0.015 0.000 1.162 202 Y CB 0.576 39.047 38.460 0.019 0.000 1.046 202 Y HN -0.050 nan 8.280 nan 0.000 0.538 203 D N -2.033 118.471 120.400 0.174 0.000 2.736 203 D HA 0.124 4.764 4.640 0.001 0.000 0.223 203 D C 0.416 176.762 176.300 0.077 0.000 1.231 203 D CA 0.172 54.235 54.000 0.105 0.000 0.818 203 D CB 1.609 42.471 40.800 0.102 0.000 1.587 203 D HN -0.025 nan 8.370 nan 0.000 0.463 204 S N 1.828 117.560 115.700 0.053 0.000 2.474 204 S HA -0.003 4.467 4.470 0.001 0.000 0.235 204 S C 0.756 175.384 174.600 0.046 0.000 0.997 204 S CA 0.464 58.690 58.200 0.043 0.000 0.949 204 S CB 0.016 63.236 63.200 0.032 0.000 0.766 204 S HN 0.360 nan 8.310 nan 0.000 0.517 205 R N 0.656 121.187 120.500 0.051 0.000 2.343 205 R HA 0.693 5.033 4.340 0.001 0.000 0.320 205 R C -1.652 174.683 176.300 0.058 0.000 0.956 205 R CA -0.462 55.669 56.100 0.051 0.000 0.836 205 R CB 2.059 32.387 30.300 0.046 0.000 1.151 205 R HN 0.071 nan 8.270 nan 0.000 0.450 206 V N 4.392 124.343 119.914 0.062 0.000 2.588 206 V HA 0.349 4.470 4.120 0.001 0.000 0.304 206 V C -0.877 175.264 176.094 0.079 0.000 1.042 206 V CA -0.964 61.376 62.300 0.066 0.000 0.877 206 V CB 2.054 33.915 31.823 0.064 0.000 0.996 206 V HN 0.505 nan 8.190 nan 0.000 0.425 207 L N 6.171 127.444 121.223 0.083 0.000 2.295 207 L HA 0.703 5.043 4.340 0.001 0.000 0.285 207 L C -0.756 176.184 176.870 0.117 0.000 1.035 207 L CA 0.259 55.168 54.840 0.115 0.000 0.806 207 L CB 1.180 43.295 42.059 0.092 0.000 1.214 207 L HN 0.545 nan 8.230 nan 0.000 0.426 208 I N 4.551 125.200 120.570 0.132 0.000 2.389 208 I HA 0.473 4.644 4.170 0.001 0.000 0.288 208 I C -0.277 175.928 176.117 0.146 0.000 0.999 208 I CA -0.165 61.203 61.300 0.114 0.000 1.129 208 I CB 1.623 39.661 38.000 0.063 0.000 1.288 208 I HN 0.599 nan 8.210 nan 0.000 0.444 209 E N 3.948 124.246 120.200 0.164 0.000 2.238 209 E HA 0.350 4.701 4.350 0.001 0.000 0.267 209 E C -0.962 175.734 176.600 0.160 0.000 0.887 209 E CA -1.106 55.399 56.400 0.175 0.000 0.769 209 E CB 1.609 31.407 29.700 0.163 0.000 1.187 209 E HN 0.461 nan 8.360 nan 0.000 0.416 210 Q N 1.643 121.501 119.800 0.096 0.000 2.286 210 Q HA 0.164 4.504 4.340 0.001 0.000 0.290 210 Q C -0.314 175.740 176.000 0.091 0.000 1.049 210 Q CA 0.375 56.205 55.803 0.044 0.000 0.923 210 Q CB 0.855 29.571 28.738 -0.036 0.000 1.183 210 Q HN 0.584 nan 8.270 nan 0.000 0.383 211 G N 2.770 111.670 108.800 0.166 0.000 2.365 211 G HA2 0.430 4.391 3.960 0.001 0.000 0.249 211 G HA3 0.430 4.391 3.960 0.001 0.000 0.249 211 G C -1.026 173.837 174.900 -0.062 0.000 1.288 211 G CA -0.421 44.794 45.100 0.191 0.000 0.887 211 G HN 0.520 nan 8.290 nan 0.000 0.524 212 V N 2.840 122.609 119.914 -0.242 0.000 2.588 212 V HA 0.324 4.445 4.120 0.001 0.000 0.304 212 V C -0.952 174.891 176.094 -0.419 0.000 1.042 212 V CA -0.752 61.269 62.300 -0.465 0.000 0.877 212 V CB 2.138 33.372 31.823 -0.981 0.000 0.996 212 V HN 0.810 nan 8.190 nan 0.000 0.425 213 D N 3.636 123.878 120.400 -0.263 0.000 2.464 213 D HA 0.741 5.382 4.640 0.001 0.000 0.243 213 D C -0.311 175.916 176.300 -0.121 0.000 1.104 213 D CA 0.160 54.075 54.000 -0.141 0.000 0.883 213 D CB 1.279 42.044 40.800 -0.059 0.000 1.050 213 D HN 0.881 nan 8.370 nan 0.000 0.524 214 A N 3.250 126.016 122.820 -0.090 0.000 2.581 214 A HA 0.680 5.000 4.320 0.001 0.000 0.290 214 A C -0.619 177.062 177.584 0.161 0.000 1.119 214 A CA -0.898 51.153 52.037 0.024 0.000 0.670 214 A CB 1.128 20.132 19.000 0.007 0.000 1.280 214 A HN 0.404 nan 8.150 nan 0.000 0.425 215 R N 0.672 121.281 120.500 0.182 0.000 2.491 215 R HA 0.332 4.673 4.340 0.001 0.000 0.283 215 R C -0.747 175.709 176.300 0.260 0.000 1.072 215 R CA 0.161 56.366 56.100 0.176 0.000 1.048 215 R CB 0.514 30.885 30.300 0.117 0.000 0.983 215 R HN 0.660 nan 8.270 nan 0.000 0.450 216 E N 3.339 123.648 120.200 0.180 0.000 2.092 216 E HA 0.291 4.641 4.350 0.001 0.000 0.271 216 E C -0.611 176.014 176.600 0.041 0.000 0.919 216 E CA -0.209 56.248 56.400 0.096 0.000 0.760 216 E CB 1.173 30.910 29.700 0.061 0.000 1.106 216 E HN 0.350 nan 8.360 nan 0.000 0.408 217 I N 2.741 123.341 120.570 0.049 0.000 2.533 217 I HA 0.270 4.440 4.170 0.001 0.000 0.290 217 I C -0.280 175.896 176.117 0.099 0.000 1.056 217 I CA -0.605 60.732 61.300 0.062 0.000 1.057 217 I CB 1.950 39.996 38.000 0.078 0.000 1.240 217 I HN 0.358 nan 8.210 nan 0.000 0.423 218 E N 5.169 125.394 120.200 0.042 0.000 2.238 218 E HA 0.660 5.010 4.350 0.001 0.000 0.267 218 E C -1.424 175.186 176.600 0.016 0.000 0.887 218 E CA -0.886 55.524 56.400 0.017 0.000 0.769 218 E CB 3.393 33.066 29.700 -0.046 0.000 1.187 218 E HN 0.187 nan 8.360 nan 0.000 0.416 219 V N 1.559 121.499 119.914 0.043 0.000 2.531 219 V HA 0.459 4.579 4.120 0.001 0.000 0.301 219 V C 0.320 176.399 176.094 -0.025 0.000 1.034 219 V CA -0.849 61.452 62.300 0.001 0.000 0.865 219 V CB 1.801 33.707 31.823 0.139 0.000 0.995 219 V HN 0.805 nan 8.190 nan 0.000 0.424 220 G N 4.524 113.202 108.800 -0.202 0.000 2.415 220 G HA2 0.675 4.636 3.960 0.001 0.000 0.269 220 G HA3 0.675 4.636 3.960 0.001 0.000 0.269 220 G C -0.751 174.209 174.900 0.101 0.000 1.209 220 G CA -0.256 44.781 45.100 -0.104 0.000 0.835 220 G HN 0.613 nan 8.290 nan 0.000 0.534 221 I N 0.845 121.678 120.570 0.438 0.000 2.647 221 I HA 0.514 4.685 4.170 0.001 0.000 0.295 221 I C -0.936 175.369 176.117 0.313 0.000 1.078 221 I CA -0.886 60.546 61.300 0.220 0.000 1.048 221 I CB 2.303 40.201 38.000 -0.171 0.000 1.239 221 I HN 0.348 nan 8.210 nan 0.000 0.421 222 L N 4.755 126.044 121.223 0.109 0.000 2.482 222 L HA 0.976 5.317 4.340 0.001 0.000 0.263 222 L C -0.426 176.362 176.870 -0.138 0.000 0.957 222 L CA 0.328 55.137 54.840 -0.051 0.000 0.836 222 L CB 1.995 43.802 42.059 -0.420 0.000 1.324 222 L HN 0.862 nan 8.230 nan 0.000 0.406 223 G N 2.893 111.659 108.800 -0.056 0.000 2.347 223 G HA2 0.035 3.995 3.960 0.001 0.000 0.477 223 G HA3 0.035 3.995 3.960 0.001 0.000 0.477 223 G C -0.871 174.128 174.900 0.165 0.000 1.349 223 G CA -0.106 44.997 45.100 0.006 0.000 1.000 223 G HN 0.679 nan 8.290 nan 0.000 0.605 224 N N -1.481 117.303 118.700 0.141 0.000 2.765 224 N HA 0.175 4.916 4.740 0.001 0.000 0.230 224 N C 1.999 177.614 175.510 0.176 0.000 1.022 224 N CA 1.522 54.672 53.050 0.168 0.000 1.106 224 N CB 0.102 38.634 38.487 0.074 0.000 1.527 224 N HN 0.631 nan 8.380 nan 0.000 0.507 225 T N 0.353 114.971 114.554 0.107 0.000 3.042 225 T HA 0.107 4.457 4.350 0.001 0.000 0.245 225 T C -0.815 173.937 174.700 0.087 0.000 1.029 225 T CA 0.125 62.281 62.100 0.094 0.000 1.120 225 T CB -0.197 68.705 68.868 0.058 0.000 0.917 225 T HN -0.008 nan 8.240 nan 0.000 0.467 226 D N 2.983 123.420 120.400 0.063 0.000 2.453 226 D HA 0.263 4.903 4.640 0.001 0.000 0.223 226 D C -0.452 175.869 176.300 0.035 0.000 1.183 226 D CA -0.015 54.012 54.000 0.045 0.000 0.933 226 D CB 1.097 41.912 40.800 0.026 0.000 1.038 226 D HN 0.167 nan 8.370 nan 0.000 0.513 227 V N 3.876 123.815 119.914 0.042 0.000 2.439 227 V HA 0.037 4.157 4.120 0.001 0.000 0.271 227 V C 0.724 176.809 176.094 -0.015 0.000 1.040 227 V CA -0.108 62.175 62.300 -0.029 0.000 1.002 227 V CB 0.337 32.156 31.823 -0.006 0.000 1.000 227 V HN 0.168 nan 8.190 nan 0.000 0.477 228 K N 3.498 123.897 120.400 -0.001 0.000 2.203 228 K HA 0.689 5.009 4.320 0.001 0.000 0.251 228 K C 0.063 176.803 176.600 0.233 0.000 0.944 228 K CA -0.423 55.947 56.287 0.138 0.000 0.829 228 K CB 2.223 34.844 32.500 0.201 0.000 1.125 228 K HN 0.840 nan 8.250 nan 0.000 0.430 229 T N -2.432 112.213 114.554 0.152 0.000 2.916 229 T HA 0.495 4.845 4.350 0.001 0.000 0.292 229 T C 0.245 174.766 174.700 -0.298 0.000 1.055 229 T CA -0.756 61.333 62.100 -0.017 0.000 1.009 229 T CB 1.458 70.300 68.868 -0.044 0.000 1.118 229 T HN 0.539 nan 8.240 nan 0.000 0.497 230 T N 0.094 114.280 114.554 -0.613 0.000 2.902 230 T HA 0.595 4.945 4.350 0.001 0.000 0.280 230 T C 0.423 174.906 174.700 -0.363 0.000 0.992 230 T CA -1.054 60.613 62.100 -0.723 0.000 1.015 230 T CB 0.222 68.452 68.868 -1.063 0.000 1.044 230 T HN 0.656 nan 8.240 nan 0.000 0.520 231 L N 2.212 123.253 121.223 -0.303 0.000 2.525 231 L HA 0.235 4.575 4.340 0.001 0.000 0.278 231 L C -1.957 174.791 176.870 -0.204 0.000 1.218 231 L CA -1.718 52.998 54.840 -0.206 0.000 0.878 231 L CB -0.057 41.903 42.059 -0.165 0.000 1.127 231 L HN 0.533 nan 8.230 nan 0.000 0.492 232 P HA 0.031 nan 4.420 nan 0.000 0.266 232 P C -0.317 176.919 177.300 -0.106 0.000 1.193 232 P CA 0.015 63.051 63.100 -0.107 0.000 0.770 232 P CB 0.599 32.252 31.700 -0.079 0.000 0.836 233 G N 0.752 109.498 108.800 -0.090 0.000 2.524 233 G HA2 0.506 4.467 3.960 0.001 0.000 0.310 233 G HA3 0.506 4.467 3.960 0.001 0.000 0.310 233 G C -1.567 173.303 174.900 -0.049 0.000 1.279 233 G CA -0.406 44.643 45.100 -0.084 0.000 0.974 233 G HN 0.448 nan 8.290 nan 0.000 0.484 234 E N 1.000 121.177 120.200 -0.039 0.000 2.183 234 E HA 0.444 4.794 4.350 0.001 0.000 0.271 234 E C -0.519 176.071 176.600 -0.017 0.000 0.919 234 E CA -0.827 55.563 56.400 -0.018 0.000 0.781 234 E CB 1.349 31.045 29.700 -0.006 0.000 1.140 234 E HN 0.160 nan 8.360 nan 0.000 0.402 235 I N 5.978 126.544 120.570 -0.007 0.000 2.325 235 I HA 0.074 4.245 4.170 0.001 0.000 0.291 235 I C 0.599 176.723 176.117 0.011 0.000 1.019 235 I CA -0.067 61.230 61.300 -0.004 0.000 1.302 235 I CB 0.346 38.342 38.000 -0.007 0.000 1.401 235 I HN 0.669 nan 8.210 nan 0.000 0.485 255 M N 1.912 121.502 119.600 -0.017 0.000 2.190 255 M HA 0.679 5.160 4.480 0.001 0.000 0.312 255 M C -0.195 176.089 176.300 -0.027 0.000 0.990 255 M CA -0.763 54.522 55.300 -0.026 0.000 0.927 255 M CB 2.242 34.821 32.600 -0.035 0.000 1.571 255 M HN 0.982 nan 8.290 nan 0.000 0.427 256 A N 5.795 128.598 122.820 -0.027 0.000 2.316 256 A HA 0.726 5.046 4.320 0.001 0.000 0.311 256 A C -0.545 177.011 177.584 -0.046 0.000 1.339 256 A CA -0.400 51.618 52.037 -0.031 0.000 0.960 256 A CB -0.221 18.765 19.000 -0.024 0.000 1.152 256 A HN 0.877 nan 8.150 nan 0.000 0.547 257 I N 5.265 125.803 120.570 -0.053 0.000 2.410 257 I HA 0.332 4.502 4.170 0.001 0.000 0.286 257 I C -1.890 174.186 176.117 -0.068 0.000 1.009 257 I CA -1.814 59.442 61.300 -0.074 0.000 1.111 257 I CB 2.059 40.004 38.000 -0.091 0.000 1.262 257 I HN 0.556 nan 8.210 nan 0.000 0.443 258 P HA 0.316 nan 4.420 nan 0.000 0.274 258 P C -0.492 176.770 177.300 -0.063 0.000 1.256 258 P CA -0.427 62.623 63.100 -0.083 0.000 0.795 258 P CB 0.982 32.631 31.700 -0.085 0.000 1.038 259 A N 0.573 123.355 122.820 -0.063 0.000 2.407 259 A HA 0.122 4.442 4.320 0.001 0.000 0.248 259 A C 0.393 177.951 177.584 -0.043 0.000 1.082 259 A CA -0.387 51.622 52.037 -0.046 0.000 0.785 259 A CB -0.245 18.731 19.000 -0.040 0.000 1.020 259 A HN 0.659 nan 8.150 nan 0.000 0.489 260 E N 1.557 121.738 120.200 -0.032 0.000 1.963 260 E HA 0.478 4.829 4.350 0.001 0.000 0.274 260 E C -0.802 175.780 176.600 -0.030 0.000 1.061 260 E CA -0.149 56.233 56.400 -0.031 0.000 0.847 260 E CB -0.076 29.610 29.700 -0.023 0.000 1.083 260 E HN 0.547 nan 8.360 nan 0.000 0.402 261 I N -0.031 120.515 120.570 -0.039 0.000 2.994 261 I HA 0.407 4.578 4.170 0.001 0.000 0.306 261 I C -0.201 175.886 176.117 -0.050 0.000 1.195 261 I CA -1.303 59.972 61.300 -0.042 0.000 1.001 261 I CB 1.756 39.724 38.000 -0.052 0.000 1.244 261 I HN 0.160 nan 8.210 nan 0.000 0.437 262 D N 3.934 124.305 120.400 -0.049 0.000 2.488 262 D HA 0.087 4.728 4.640 0.001 0.000 0.238 262 D C -1.643 174.615 176.300 -0.070 0.000 1.138 262 D CA -0.906 53.062 54.000 -0.053 0.000 0.873 262 D CB 1.666 42.437 40.800 -0.049 0.000 1.183 262 D HN 0.343 nan 8.370 nan 0.000 0.458 263 P HA -0.196 nan 4.420 nan 0.000 0.218 263 P C 1.500 178.743 177.300 -0.095 0.000 1.152 263 P CA 0.688 63.743 63.100 -0.076 0.000 0.857 263 P CB 0.292 31.956 31.700 -0.061 0.000 0.787 264 V N -1.278 118.580 119.914 -0.092 0.000 2.358 264 V HA -0.209 3.912 4.120 0.001 0.000 0.246 264 V C 2.234 178.236 176.094 -0.153 0.000 1.047 264 V CA 1.597 63.831 62.300 -0.110 0.000 1.035 264 V CB -0.912 30.858 31.823 -0.088 0.000 0.658 264 V HN 0.028 nan 8.190 nan 0.000 0.452 265 I N -0.696 119.788 120.570 -0.144 0.000 2.286 265 I HA -0.149 4.022 4.170 0.001 0.000 0.245 265 I C 2.295 178.279 176.117 -0.221 0.000 1.104 265 I CA 1.039 62.230 61.300 -0.181 0.000 1.397 265 I CB -0.458 37.465 38.000 -0.128 0.000 1.072 265 I HN 0.070 nan 8.210 nan 0.000 0.417 266 V N 0.900 120.712 119.914 -0.171 0.000 2.255 266 V HA -0.319 3.801 4.120 0.001 0.000 0.247 266 V C 2.604 178.580 176.094 -0.198 0.000 1.051 266 V CA 2.333 64.532 62.300 -0.170 0.000 1.018 266 V CB -0.761 30.987 31.823 -0.125 0.000 0.641 266 V HN 0.523 nan 8.190 nan 0.000 0.445 267 E N 1.160 121.250 120.200 -0.184 0.000 2.051 267 E HA -0.275 4.076 4.350 0.001 0.000 0.192 267 E C 2.128 178.560 176.600 -0.280 0.000 0.991 267 E CA 2.167 58.455 56.400 -0.187 0.000 0.799 267 E CB -0.453 29.160 29.700 -0.146 0.000 0.748 267 E HN 0.549 nan 8.360 nan 0.000 0.449 268 K N -0.313 119.859 120.400 -0.380 0.000 2.032 268 K HA -0.133 4.188 4.320 0.001 0.000 0.209 268 K C 2.269 178.359 176.600 -0.850 0.000 1.048 268 K CA 2.054 57.945 56.287 -0.659 0.000 0.927 268 K CB -0.227 31.912 32.500 -0.601 0.000 0.712 268 K HN 0.205 nan 8.250 nan 0.000 0.441 269 M N 0.053 119.260 119.600 -0.656 0.000 2.108 269 M HA -0.203 4.277 4.480 0.001 0.000 0.261 269 M C 2.240 178.361 176.300 -0.298 0.000 1.066 269 M CA 1.769 56.631 55.300 -0.729 0.000 1.107 269 M CB -0.195 31.996 32.600 -0.681 0.000 1.356 269 M HN 0.147 nan 8.290 nan 0.000 0.406 270 R N -0.350 120.032 120.500 -0.197 0.000 2.093 270 R HA -0.102 4.238 4.340 0.001 0.000 0.224 270 R C 1.857 178.145 176.300 -0.019 0.000 1.101 270 R CA 1.375 57.433 56.100 -0.070 0.000 0.979 270 R CB -0.331 29.912 30.300 -0.095 0.000 0.877 270 R HN 0.312 nan 8.270 nan 0.000 0.441 271 D N 0.007 120.354 120.400 -0.089 0.000 2.097 271 D HA -0.190 4.450 4.640 0.001 0.000 0.195 271 D C 1.553 177.942 176.300 0.147 0.000 0.989 271 D CA 1.328 55.318 54.000 -0.017 0.000 0.827 271 D CB -0.020 40.722 40.800 -0.096 0.000 0.966 271 D HN 0.078 nan 8.370 nan 0.000 0.456 272 Y N 1.033 121.359 120.300 0.042 0.000 2.114 272 Y HA -0.117 4.433 4.550 0.001 0.000 0.282 272 Y C 2.576 178.629 175.900 0.255 0.000 1.165 272 Y CA 0.809 58.995 58.100 0.144 0.000 1.148 272 Y CB -1.441 37.117 38.460 0.163 0.000 0.972 272 Y HN 0.048 nan 8.280 nan 0.000 0.504 273 A N 0.223 123.354 122.820 0.519 0.000 1.859 273 A HA -0.222 4.099 4.320 0.001 0.000 0.217 273 A C 2.582 180.313 177.584 0.244 0.000 1.198 273 A CA 2.763 55.020 52.037 0.367 0.000 0.629 273 A CB -1.348 17.849 19.000 0.328 0.000 0.830 273 A HN 0.416 nan 8.150 nan 0.000 0.446 274 A N -1.442 121.485 122.820 0.178 0.000 1.902 274 A HA -0.063 4.258 4.320 0.001 0.000 0.217 274 A C 2.316 180.031 177.584 0.217 0.000 1.181 274 A CA 2.336 54.463 52.037 0.149 0.000 0.623 274 A CB -1.267 17.785 19.000 0.087 0.000 0.818 274 A HN 0.475 nan 8.150 nan 0.000 0.443 275 T N 0.381 115.056 114.554 0.202 0.000 2.737 275 T HA -0.010 4.341 4.350 0.001 0.000 0.265 275 T C 2.272 177.079 174.700 0.178 0.000 1.038 275 T CA 1.600 63.809 62.100 0.180 0.000 1.144 275 T CB -0.547 68.429 68.868 0.181 0.000 0.866 275 T HN 0.602 nan 8.240 nan 0.000 0.434 276 A N 1.064 123.998 122.820 0.191 0.000 1.917 276 A HA -0.115 4.205 4.320 0.001 0.000 0.219 276 A C 2.043 179.731 177.584 0.174 0.000 1.182 276 A CA 1.670 53.795 52.037 0.147 0.000 0.633 276 A CB -1.084 17.995 19.000 0.132 0.000 0.819 276 A HN 0.496 nan 8.150 nan 0.000 0.448 277 F N 0.330 120.320 119.950 0.067 0.000 2.102 277 F HA -0.156 4.371 4.527 0.001 0.000 0.298 277 F C 2.519 178.350 175.800 0.052 0.000 1.105 277 F CA 1.958 59.994 58.000 0.060 0.000 1.239 277 F CB -0.176 38.873 39.000 0.082 0.000 0.991 277 F HN 0.097 nan 8.300 nan 0.000 0.474 278 R N -0.594 120.081 120.500 0.292 0.000 2.105 278 R HA -0.137 4.203 4.340 0.001 0.000 0.239 278 R C 2.050 178.377 176.300 0.045 0.000 1.135 278 R CA 1.954 58.143 56.100 0.149 0.000 0.967 278 R CB -0.945 29.457 30.300 0.171 0.000 0.861 278 R HN 0.293 nan 8.270 nan 0.000 0.442 279 T N 1.465 116.050 114.554 0.052 0.000 2.857 279 T HA -0.006 4.345 4.350 0.001 0.000 0.266 279 T C 1.730 176.423 174.700 -0.012 0.000 1.048 279 T CA 0.861 62.975 62.100 0.024 0.000 1.139 279 T CB -0.000 68.889 68.868 0.035 0.000 0.874 279 T HN 0.158 nan 8.240 nan 0.000 0.455 280 L N 0.456 121.656 121.223 -0.039 0.000 2.554 280 L HA 0.247 4.587 4.340 0.001 0.000 0.226 280 L C 1.920 178.723 176.870 -0.113 0.000 1.137 280 L CA 0.405 55.202 54.840 -0.070 0.000 0.863 280 L CB -0.744 41.269 42.059 -0.077 0.000 0.985 280 L HN 0.481 nan 8.230 nan 0.000 0.451 281 G N -0.149 108.567 108.800 -0.140 0.000 2.160 281 G HA2 -0.268 3.693 3.960 0.001 0.000 0.251 281 G HA3 -0.268 3.693 3.960 0.001 0.000 0.251 281 G C 0.350 175.085 174.900 -0.275 0.000 1.008 281 G CA 0.002 45.009 45.100 -0.155 0.000 0.724 281 G HN 0.347 nan 8.290 nan 0.000 0.514 282 C N 0.174 119.157 119.300 -0.528 0.000 2.703 282 C HA 0.559 5.019 4.460 0.001 0.000 0.411 282 C C 1.572 176.076 174.990 -0.811 0.000 1.290 282 C CA 0.155 58.697 59.018 -0.794 0.000 2.054 282 C CB -0.581 26.329 27.740 -1.383 0.000 2.732 282 C HN 1.180 nan 8.230 nan 0.000 0.650 283 C N 1.020 120.101 119.300 -0.364 0.000 3.090 283 C HA 0.966 5.427 4.460 0.001 0.000 0.305 283 C C 0.707 175.799 174.990 0.171 0.000 1.292 283 C CA 0.253 59.264 59.018 -0.012 0.000 1.482 283 C CB 0.715 28.439 27.740 -0.027 0.000 1.897 283 C HN 1.750 nan 8.230 nan 0.000 0.469 284 G N 1.498 110.451 108.800 0.255 0.000 4.315 284 G HA2 -0.026 3.935 3.960 0.001 0.000 0.280 284 G HA3 -0.026 3.935 3.960 0.001 0.000 0.280 284 G C -0.461 174.584 174.900 0.241 0.000 1.649 284 G CA 0.882 46.077 45.100 0.158 0.000 1.108 284 G HN 2.303 nan 8.290 nan 0.000 0.667 285 L N -2.978 118.418 121.223 0.289 0.000 2.469 285 L HA 0.957 5.297 4.340 0.001 0.000 0.256 285 L C -0.492 176.570 176.870 0.320 0.000 1.006 285 L CA -0.488 54.502 54.840 0.249 0.000 0.832 285 L CB 1.989 44.090 42.059 0.070 0.000 1.421 285 L HN 0.927 nan 8.230 nan 0.000 0.410 286 S N -0.091 115.768 115.700 0.265 0.000 2.611 286 S HA 0.602 5.072 4.470 0.001 0.000 0.268 286 S C -1.693 173.021 174.600 0.190 0.000 1.156 286 S CA -0.862 57.461 58.200 0.204 0.000 0.817 286 S CB 2.356 65.771 63.200 0.359 0.000 1.122 286 S HN 0.799 nan 8.310 nan 0.000 0.466 287 R N 0.491 121.056 120.500 0.108 0.000 2.575 287 R HA 0.651 4.991 4.340 0.001 0.000 0.293 287 R C -1.679 174.622 176.300 0.001 0.000 0.983 287 R CA -0.338 55.834 56.100 0.119 0.000 0.887 287 R CB 1.181 31.551 30.300 0.117 0.000 1.184 287 R HN 0.706 nan 8.270 nan 0.000 0.445 288 C N 3.532 122.805 119.300 -0.044 0.000 2.295 288 C HA 0.423 4.884 4.460 0.001 0.000 0.331 288 C C -0.938 173.808 174.990 -0.408 0.000 1.280 288 C CA -0.484 58.376 59.018 -0.264 0.000 1.746 288 C CB 0.651 28.226 27.740 -0.276 0.000 2.328 288 C HN 0.688 nan 8.230 nan 0.000 0.521 289 D N 3.855 123.945 120.400 -0.517 0.000 2.349 289 D HA 0.478 5.118 4.640 0.001 0.000 0.232 289 D C -0.536 175.391 176.300 -0.622 0.000 1.071 289 D CA 0.083 53.821 54.000 -0.436 0.000 0.832 289 D CB 0.786 41.383 40.800 -0.338 0.000 1.086 289 D HN 0.256 nan 8.370 nan 0.000 0.504 290 F N 1.055 120.891 119.950 -0.191 0.000 2.470 290 F HA 0.501 5.028 4.527 0.001 0.000 0.329 290 F C 0.269 175.927 175.800 -0.237 0.000 1.072 290 F CA -0.949 56.967 58.000 -0.140 0.000 0.989 290 F CB 1.068 40.068 39.000 0.000 0.000 1.193 290 F HN 0.148 nan 8.300 nan 0.000 0.481 291 F N 2.443 122.587 119.950 0.323 0.000 2.421 291 F HA 0.554 5.082 4.527 0.001 0.000 0.337 291 F C -0.442 175.513 175.800 0.258 0.000 1.105 291 F CA -0.992 57.151 58.000 0.239 0.000 1.049 291 F CB 1.600 40.718 39.000 0.197 0.000 1.139 291 F HN 0.157 nan 8.300 nan 0.000 0.479 292 L N 3.921 125.376 121.223 0.386 0.000 2.343 292 L HA 0.472 4.813 4.340 0.001 0.000 0.278 292 L C 0.010 177.002 176.870 0.204 0.000 0.996 292 L CA -0.221 54.762 54.840 0.239 0.000 0.831 292 L CB 1.222 43.360 42.059 0.132 0.000 1.232 292 L HN 0.678 nan 8.230 nan 0.000 0.413 293 T N -0.090 114.584 114.554 0.200 0.000 2.874 293 T HA 0.306 4.657 4.350 0.001 0.000 0.281 293 T C 0.858 175.614 174.700 0.092 0.000 0.994 293 T CA -0.344 61.842 62.100 0.143 0.000 1.015 293 T CB 0.886 69.859 68.868 0.176 0.000 1.028 293 T HN 0.716 nan 8.240 nan 0.000 0.523 294 E N 0.498 120.737 120.200 0.065 0.000 2.267 294 E HA -0.151 4.199 4.350 0.001 0.000 0.197 294 E C 0.775 177.399 176.600 0.040 0.000 0.998 294 E CA 1.341 57.767 56.400 0.044 0.000 0.830 294 E CB -0.054 29.666 29.700 0.032 0.000 0.751 294 E HN 0.823 nan 8.360 nan 0.000 0.491 295 D N -1.385 119.045 120.400 0.050 0.000 2.395 295 D HA 0.108 4.749 4.640 0.001 0.000 0.226 295 D C 0.860 177.181 176.300 0.036 0.000 1.146 295 D CA 0.343 54.367 54.000 0.040 0.000 0.830 295 D CB 0.256 41.081 40.800 0.041 0.000 0.958 295 D HN 0.106 nan 8.370 nan 0.000 0.501 296 G N 0.391 109.215 108.800 0.040 0.000 2.160 296 G HA2 -0.323 3.637 3.960 0.001 0.000 0.244 296 G HA3 -0.323 3.637 3.960 0.001 0.000 0.244 296 G C -0.059 174.849 174.900 0.014 0.000 1.022 296 G CA 0.003 45.116 45.100 0.022 0.000 0.741 296 G HN 0.450 nan 8.290 nan 0.000 0.508 297 K N -0.367 120.062 120.400 0.049 0.000 2.143 297 K HA 0.623 4.943 4.320 0.001 0.000 0.272 297 K C 0.142 176.731 176.600 -0.017 0.000 1.001 297 K CA -0.728 55.551 56.287 -0.013 0.000 0.915 297 K CB 2.283 34.807 32.500 0.041 0.000 1.047 297 K HN 0.042 nan 8.250 nan 0.000 0.458 298 V N 3.803 123.619 119.914 -0.164 0.000 2.459 298 V HA 0.352 4.473 4.120 0.001 0.000 0.295 298 V C -1.150 174.813 176.094 -0.219 0.000 1.029 298 V CA -0.789 61.485 62.300 -0.044 0.000 0.874 298 V CB 0.566 32.383 31.823 -0.010 0.000 0.985 298 V HN 0.588 nan 8.190 nan 0.000 0.438 299 Y N 3.564 124.049 120.300 0.308 0.000 2.425 299 Y HA 0.552 5.103 4.550 0.001 0.000 0.344 299 Y C -0.188 175.931 175.900 0.366 0.000 0.969 299 Y CA -1.003 57.272 58.100 0.291 0.000 1.052 299 Y CB 1.920 40.548 38.460 0.279 0.000 1.215 299 Y HN 0.522 nan 8.280 nan 0.000 0.451 300 L N 3.295 124.748 121.223 0.382 0.000 2.418 300 L HA 0.169 4.510 4.340 0.001 0.000 0.274 300 L C 0.617 177.508 176.870 0.034 0.000 1.135 300 L CA 0.443 55.351 54.840 0.113 0.000 0.870 300 L CB 0.115 42.175 42.059 0.001 0.000 1.154 300 L HN 0.815 nan 8.230 nan 0.000 0.462 301 N N 3.533 122.138 118.700 -0.159 0.000 2.240 301 N HA 0.057 4.797 4.740 0.001 0.000 0.187 301 N C -0.354 175.042 175.510 -0.190 0.000 1.042 301 N CA 0.986 53.929 53.050 -0.177 0.000 0.861 301 N CB 0.373 38.545 38.487 -0.526 0.000 1.026 301 N HN 0.761 nan 8.380 nan 0.000 0.441 302 E N -0.982 119.055 120.200 -0.271 0.000 2.383 302 E HA 0.392 4.742 4.350 0.001 0.000 0.275 302 E C -1.772 174.698 176.600 -0.215 0.000 0.918 302 E CA -0.749 55.530 56.400 -0.202 0.000 0.764 302 E CB 2.345 31.944 29.700 -0.168 0.000 1.252 302 E HN 0.066 nan 8.360 nan 0.000 0.449 303 L N 2.900 124.040 121.223 -0.138 0.000 2.280 303 L HA 0.394 4.734 4.340 0.001 0.000 0.287 303 L C -1.126 175.716 176.870 -0.048 0.000 1.023 303 L CA -0.173 54.615 54.840 -0.087 0.000 0.819 303 L CB 0.857 42.890 42.059 -0.043 0.000 1.212 303 L HN 0.400 nan 8.230 nan 0.000 0.420 304 N N 2.586 121.264 118.700 -0.036 0.000 2.457 304 N HA 0.171 4.912 4.740 0.001 0.000 0.250 304 N C 0.676 176.198 175.510 0.019 0.000 0.982 304 N CA 0.279 53.318 53.050 -0.018 0.000 0.941 304 N CB 1.729 40.191 38.487 -0.042 0.000 1.120 304 N HN 0.755 nan 8.380 nan 0.000 0.505 305 T N -0.509 114.069 114.554 0.041 0.000 3.054 305 T HA 0.075 4.425 4.350 0.001 0.000 0.259 305 T C 0.792 175.546 174.700 0.091 0.000 1.092 305 T CA 0.465 62.606 62.100 0.069 0.000 1.121 305 T CB 0.200 69.106 68.868 0.063 0.000 0.912 305 T HN 0.266 nan 8.240 nan 0.000 0.489 306 M N 3.390 123.064 119.600 0.124 0.000 1.960 306 M HA 0.490 4.970 4.480 0.001 0.000 0.271 306 M C -2.959 173.493 176.300 0.254 0.000 0.862 306 M CA -3.318 52.118 55.300 0.228 0.000 0.854 306 M CB 1.685 34.450 32.600 0.274 0.000 1.575 306 M HN -0.139 nan 8.290 nan 0.000 0.375 307 P HA 0.331 nan 4.420 nan 0.000 0.276 307 P C 0.242 177.531 177.300 -0.017 0.000 1.252 307 P CA -0.177 62.893 63.100 -0.050 0.000 0.802 307 P CB 0.605 32.203 31.700 -0.171 0.000 1.035 308 G N 0.232 108.895 108.800 -0.229 0.000 2.391 308 G HA2 0.052 4.013 3.960 0.001 0.000 0.234 308 G HA3 0.052 4.013 3.960 0.001 0.000 0.234 308 G C -0.350 174.554 174.900 0.006 0.000 1.284 308 G CA -0.316 44.680 45.100 -0.174 0.000 0.873 308 G HN 0.416 nan 8.290 nan 0.000 0.549 309 F N 0.730 120.740 119.950 0.101 0.000 2.772 309 F HA 0.231 4.758 4.527 0.001 0.000 0.302 309 F C 1.649 177.516 175.800 0.112 0.000 1.136 309 F CA -0.419 57.655 58.000 0.123 0.000 1.322 309 F CB 0.772 39.895 39.000 0.207 0.000 0.967 309 F HN 0.500 nan 8.300 nan 0.000 0.513 314 M N 0.390 119.935 119.600 -0.091 0.000 2.159 314 M HA -0.058 4.422 4.480 0.001 0.000 0.263 314 M C 1.762 177.972 176.300 -0.151 0.000 1.063 314 M CA 1.945 57.180 55.300 -0.109 0.000 1.110 314 M CB -1.160 31.387 32.600 -0.089 0.000 1.374 314 M HN 0.910 nan 8.290 nan 0.000 0.411 315 Y N 2.147 122.288 120.300 -0.265 0.000 2.097 315 Y HA -0.153 4.398 4.550 0.001 0.000 0.282 315 Y C -0.588 175.177 175.900 -0.225 0.000 1.152 315 Y CA 2.143 60.080 58.100 -0.271 0.000 1.136 315 Y CB -1.694 36.537 38.460 -0.382 0.000 0.975 315 Y HN 0.134 nan 8.280 nan 0.000 0.498 316 P HA -0.146 nan 4.420 nan 0.000 0.218 316 P C 1.635 178.794 177.300 -0.235 0.000 1.149 316 P CA 1.677 64.558 63.100 -0.365 0.000 0.817 316 P CB -0.144 31.102 31.700 -0.756 0.000 0.785 317 L N -1.358 119.734 121.223 -0.217 0.000 2.156 317 L HA -0.058 4.282 4.340 0.001 0.000 0.208 317 L C 2.663 179.421 176.870 -0.186 0.000 1.095 317 L CA 0.841 55.591 54.840 -0.149 0.000 0.770 317 L CB -0.891 41.098 42.059 -0.117 0.000 0.914 317 L HN -0.099 nan 8.230 nan 0.000 0.439 318 L N -1.521 119.524 121.223 -0.297 0.000 2.046 318 L HA -0.220 4.120 4.340 0.001 0.000 0.208 318 L C 2.309 178.864 176.870 -0.524 0.000 1.077 318 L CA 1.739 56.322 54.840 -0.428 0.000 0.747 318 L CB -0.448 41.275 42.059 -0.559 0.000 0.896 318 L HN 0.345 nan 8.230 nan 0.000 0.432 319 W N -0.080 121.036 121.300 -0.306 0.000 2.518 319 W HA -0.127 4.533 4.660 0.001 0.000 0.273 319 W C 2.600 179.038 176.519 -0.135 0.000 1.247 319 W CA 0.423 57.626 57.345 -0.238 0.000 1.288 319 W CB 0.106 29.394 29.460 -0.287 0.000 1.107 319 W HN 0.082 nan 8.180 nan 0.000 0.586 320 E N 0.799 121.033 120.200 0.058 0.000 2.072 320 E HA -0.247 4.104 4.350 0.001 0.000 0.191 320 E C 1.718 178.327 176.600 0.016 0.000 0.985 320 E CA 1.616 58.048 56.400 0.052 0.000 0.801 320 E CB -0.465 29.247 29.700 0.021 0.000 0.750 320 E HN 0.171 nan 8.360 nan 0.000 0.452 321 N N -0.831 117.841 118.700 -0.046 0.000 2.289 321 N HA -0.120 4.621 4.740 0.001 0.000 0.184 321 N C 1.035 176.517 175.510 -0.047 0.000 1.016 321 N CA 1.145 54.160 53.050 -0.059 0.000 0.872 321 N CB 0.020 38.444 38.487 -0.105 0.000 0.973 321 N HN 0.136 nan 8.380 nan 0.000 0.433 322 M N -0.502 119.073 119.600 -0.040 0.000 2.682 322 M HA 0.263 4.744 4.480 0.001 0.000 0.235 322 M C 1.256 177.602 176.300 0.077 0.000 1.114 322 M CA 0.731 56.039 55.300 0.014 0.000 1.053 322 M CB -0.972 31.652 32.600 0.041 0.000 1.599 322 M HN 0.339 nan 8.290 nan 0.000 0.520 323 G N 1.502 110.342 108.800 0.066 0.000 2.157 323 G HA2 -0.243 3.717 3.960 0.001 0.000 0.248 323 G HA3 -0.243 3.717 3.960 0.001 0.000 0.248 323 G C -0.112 174.846 174.900 0.096 0.000 0.979 323 G CA 0.061 45.203 45.100 0.069 0.000 0.650 323 G HN 0.459 nan 8.290 nan 0.000 0.529 324 L N 2.750 124.061 121.223 0.148 0.000 2.262 324 L HA 0.733 5.073 4.340 0.001 0.000 0.288 324 L C 0.860 177.815 176.870 0.140 0.000 1.035 324 L CA -0.055 54.867 54.840 0.137 0.000 0.820 324 L CB 1.140 43.286 42.059 0.145 0.000 1.204 324 L HN 0.536 nan 8.230 nan 0.000 0.424 325 S N 3.837 119.609 115.700 0.120 0.000 2.603 325 S HA 0.070 4.540 4.470 0.001 0.000 0.268 325 S C 1.080 175.817 174.600 0.228 0.000 1.317 325 S CA -0.262 58.029 58.200 0.153 0.000 1.012 325 S CB 0.417 63.690 63.200 0.121 0.000 0.926 325 S HN 0.636 nan 8.310 nan 0.000 0.539 326 Y N 2.586 122.950 120.300 0.106 0.000 2.128 326 Y HA -0.155 4.396 4.550 0.001 0.000 0.284 326 Y C 2.849 178.830 175.900 0.135 0.000 1.154 326 Y CA 1.619 59.805 58.100 0.144 0.000 1.149 326 Y CB -1.352 37.194 38.460 0.144 0.000 0.976 326 Y HN 0.932 nan 8.280 nan 0.000 0.505 327 S N -0.996 114.830 115.700 0.211 0.000 2.370 327 S HA -0.149 4.321 4.470 0.001 0.000 0.226 327 S C 2.053 176.740 174.600 0.146 0.000 1.033 327 S CA 1.735 60.000 58.200 0.109 0.000 1.011 327 S CB -1.151 62.083 63.200 0.057 0.000 0.852 327 S HN 0.157 nan 8.310 nan 0.000 0.457 328 V N 1.812 121.805 119.914 0.133 0.000 2.591 328 V HA -0.003 4.118 4.120 0.001 0.000 0.249 328 V C 2.459 178.604 176.094 0.085 0.000 1.053 328 V CA 1.300 63.658 62.300 0.096 0.000 1.068 328 V CB -0.953 30.907 31.823 0.063 0.000 0.689 328 V HN 0.485 nan 8.190 nan 0.000 0.462 329 L N 0.581 121.875 121.223 0.117 0.000 2.013 329 L HA -0.199 4.142 4.340 0.001 0.000 0.212 329 L C 2.185 179.135 176.870 0.133 0.000 1.073 329 L CA 2.092 56.983 54.840 0.084 0.000 0.753 329 L CB -0.578 41.582 42.059 0.169 0.000 0.890 329 L HN 0.247 nan 8.230 nan 0.000 0.432 330 I N -0.654 120.049 120.570 0.222 0.000 2.179 330 I HA -0.289 3.882 4.170 0.001 0.000 0.242 330 I C 2.417 178.581 176.117 0.079 0.000 1.088 330 I CA 1.500 62.897 61.300 0.161 0.000 1.357 330 I CB -0.432 37.662 38.000 0.156 0.000 1.051 330 I HN 0.326 nan 8.210 nan 0.000 0.409 331 E N 0.519 120.820 120.200 0.168 0.000 2.085 331 E HA -0.295 4.055 4.350 0.001 0.000 0.194 331 E C 2.021 178.678 176.600 0.095 0.000 0.994 331 E CA 1.452 57.989 56.400 0.227 0.000 0.801 331 E CB -0.051 29.761 29.700 0.187 0.000 0.743 331 E HN 0.333 nan 8.360 nan 0.000 0.453 332 E N 0.823 121.040 120.200 0.029 0.000 2.077 332 E HA -0.157 4.193 4.350 0.001 0.000 0.193 332 E C 1.846 178.416 176.600 -0.051 0.000 0.989 332 E CA 0.943 57.325 56.400 -0.030 0.000 0.800 332 E CB -0.166 29.479 29.700 -0.091 0.000 0.746 332 E HN 0.223 nan 8.360 nan 0.000 0.452 333 L N -0.561 120.620 121.223 -0.069 0.000 2.083 333 L HA -0.165 4.176 4.340 0.001 0.000 0.209 333 L C 2.367 179.143 176.870 -0.157 0.000 1.083 333 L CA 0.856 55.611 54.840 -0.141 0.000 0.752 333 L CB -0.362 41.551 42.059 -0.243 0.000 0.899 333 L HN 0.108 nan 8.230 nan 0.000 0.433 334 V N -1.285 118.564 119.914 -0.108 0.000 2.379 334 V HA -0.245 3.876 4.120 0.001 0.000 0.245 334 V C 2.637 178.718 176.094 -0.021 0.000 1.044 334 V CA 1.928 64.187 62.300 -0.068 0.000 1.036 334 V CB -0.073 31.782 31.823 0.054 0.000 0.664 334 V HN 0.467 nan 8.190 nan 0.000 0.453 335 S N -0.445 115.256 115.700 0.003 0.000 2.387 335 S HA -0.065 4.406 4.470 0.001 0.000 0.226 335 S C 1.953 176.544 174.600 -0.016 0.000 1.026 335 S CA 1.149 59.352 58.200 0.005 0.000 0.972 335 S CB -0.275 62.931 63.200 0.010 0.000 0.814 335 S HN 0.507 nan 8.310 nan 0.000 0.477 336 L N 1.184 122.387 121.223 -0.034 0.000 2.083 336 L HA -0.062 4.278 4.340 0.001 0.000 0.209 336 L C 2.997 179.832 176.870 -0.058 0.000 1.083 336 L CA 1.196 56.014 54.840 -0.037 0.000 0.752 336 L CB -0.726 41.311 42.059 -0.037 0.000 0.899 336 L HN 0.426 nan 8.230 nan 0.000 0.433 337 A N 0.293 123.058 122.820 -0.092 0.000 1.877 337 A HA -0.232 4.088 4.320 0.001 0.000 0.216 337 A C 2.336 179.883 177.584 -0.062 0.000 1.186 337 A CA 1.824 53.783 52.037 -0.130 0.000 0.620 337 A CB -0.352 18.553 19.000 -0.159 0.000 0.822 337 A HN 0.298 nan 8.150 nan 0.000 0.443 338 K N -0.515 119.869 120.400 -0.027 0.000 2.026 338 K HA -0.177 4.143 4.320 0.001 0.000 0.208 338 K C 2.163 178.815 176.600 0.088 0.000 1.048 338 K CA 1.528 57.833 56.287 0.029 0.000 0.929 338 K CB -0.167 32.340 32.500 0.012 0.000 0.713 338 K HN 0.703 nan 8.250 nan 0.000 0.439 339 E N 0.480 120.703 120.200 0.038 0.000 2.058 339 E HA -0.234 4.117 4.350 0.001 0.000 0.194 339 E C 1.944 178.558 176.600 0.024 0.000 0.997 339 E CA 1.245 57.664 56.400 0.032 0.000 0.801 339 E CB 0.104 29.811 29.700 0.012 0.000 0.746 339 E HN 0.160 nan 8.360 nan 0.000 0.450 340 M N -0.105 119.494 119.600 -0.002 0.000 2.175 340 M HA -0.102 4.378 4.480 0.001 0.000 0.264 340 M C 2.202 178.500 176.300 -0.002 0.000 1.063 340 M CA 1.015 56.297 55.300 -0.030 0.000 1.119 340 M CB -0.939 31.601 32.600 -0.100 0.000 1.377 340 M HN 0.203 nan 8.290 nan 0.000 0.415 341 F N 2.111 121.997 119.950 -0.107 0.000 2.102 341 F HA -0.247 4.280 4.527 0.001 0.000 0.298 341 F C 1.917 177.699 175.800 -0.030 0.000 1.105 341 F CA 1.788 59.749 58.000 -0.064 0.000 1.239 341 F CB -0.270 38.701 39.000 -0.049 0.000 0.991 341 F HN 0.177 nan 8.300 nan 0.000 0.474 342 D N 0.457 120.899 120.400 0.069 0.000 2.117 342 D HA -0.173 4.468 4.640 0.001 0.000 0.197 342 D C 2.173 178.415 176.300 -0.096 0.000 0.987 342 D CA 1.422 55.408 54.000 -0.023 0.000 0.829 342 D CB -0.328 40.507 40.800 0.057 0.000 0.961 342 D HN 0.375 nan 8.370 nan 0.000 0.460 343 K N 0.467 120.827 120.400 -0.066 0.000 2.057 343 K HA -0.123 4.197 4.320 0.001 0.000 0.207 343 K C 2.228 178.764 176.600 -0.106 0.000 1.049 343 K CA 0.745 56.991 56.287 -0.068 0.000 0.931 343 K CB -0.016 32.459 32.500 -0.042 0.000 0.714 343 K HN 0.028 nan 8.250 nan 0.000 0.440 344 R N 1.321 121.731 120.500 -0.150 0.000 2.066 344 R HA -0.128 4.213 4.340 0.001 0.000 0.232 344 R C 1.559 177.723 176.300 -0.226 0.000 1.131 344 R CA 1.403 57.402 56.100 -0.168 0.000 0.955 344 R CB 0.091 30.294 30.300 -0.162 0.000 0.851 344 R HN 0.086 nan 8.270 nan 0.000 0.432 345 E N 0.940 120.917 120.200 -0.372 0.000 2.427 345 E HA -0.037 4.314 4.350 0.001 0.000 0.196 345 E C 0.835 177.321 176.600 -0.189 0.000 1.028 345 E CA 0.598 56.784 56.400 -0.356 0.000 0.864 345 E CB 0.256 29.605 29.700 -0.584 0.000 0.813 345 E HN 0.399 nan 8.360 nan 0.000 0.514 346 S N 0.000 115.613 115.700 -0.146 0.000 2.498 346 S HA 0.000 4.471 4.470 0.001 0.000 0.327 346 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 346 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517