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 3kl0_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASDVTVNVSA EKQVIRGFGG MNHPAWAGDL TAAQRETAFG NGQNQLGFSI DATA SEQUENCE LRIHVDENRN NWYKEVETAK SAVKHGAIVF ASPWNPPSDM VETFNRNGDT DATA SEQUENCE SAKRLKYNKY AAYAQHLNDF VTFMKNNGVN LYAISVQNEP DYAHEWTWWT DATA SEQUENCE PQEILRFMRE NAGSINARVI APESFQYLKN LSDPILNDPQ ALANMDILGT DATA SEQUENCE HLYGTQVSQF PYPLFKQKGA GKDLWMTEVY YPNSDTNSAD RWPEALDVSQ DATA SEQUENCE HIHNAMVEGD FQAYVWWYIR RSYGPMKEDG TISKRGYNMA HFSKFVRPGY DATA SEQUENCE VRIDATKNPN ANVYVSAYKG DNKVVIVAIN KSNTGVNQNF VLQNGSASNV DATA SEQUENCE SRWITSSSSN LQPGTNLTVS GNHFWAHLPA QSVTTFVVNR L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.519 177.584 -0.108 0.000 1.274 2 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 3 S N 0.764 116.408 115.700 -0.093 0.000 2.387 3 S HA -0.015 4.454 4.470 -0.003 0.000 0.226 3 S C 0.279 174.647 174.600 -0.387 0.000 1.026 3 S CA 1.413 59.517 58.200 -0.160 0.000 0.972 3 S CB -0.336 62.876 63.200 0.020 0.000 0.814 3 S HN 0.651 nan 8.310 nan 0.000 0.477 4 D N 1.863 122.062 120.400 -0.334 0.000 2.343 4 D HA 0.424 5.062 4.640 -0.003 0.000 0.255 4 D C -0.955 175.130 176.300 -0.358 0.000 1.187 4 D CA 0.008 53.767 54.000 -0.400 0.000 0.875 4 D CB 1.397 42.024 40.800 -0.288 0.000 1.136 4 D HN 0.081 nan 8.370 nan 0.000 0.469 5 V N 3.505 123.140 119.914 -0.466 0.000 2.328 5 V HA 0.218 4.336 4.120 -0.003 0.000 0.278 5 V C 0.402 176.370 176.094 -0.209 0.000 1.021 5 V CA -0.617 61.484 62.300 -0.332 0.000 0.838 5 V CB 1.435 32.974 31.823 -0.474 0.000 0.999 5 V HN 0.465 nan 8.190 nan 0.000 0.447 6 T N 5.069 119.548 114.554 -0.124 0.000 2.749 6 T HA 0.431 4.779 4.350 -0.003 0.000 0.295 6 T C -0.079 174.607 174.700 -0.023 0.000 0.936 6 T CA -0.155 61.900 62.100 -0.076 0.000 1.060 6 T CB 1.104 69.933 68.868 -0.065 0.000 0.904 6 T HN 0.345 nan 8.240 nan 0.000 0.500 7 V N 4.785 124.699 119.914 0.000 0.000 2.378 7 V HA 0.400 4.519 4.120 -0.003 0.000 0.288 7 V C 0.002 176.109 176.094 0.021 0.000 1.016 7 V CA -1.005 61.312 62.300 0.028 0.000 0.840 7 V CB 1.376 33.236 31.823 0.063 0.000 0.994 7 V HN 0.748 nan 8.190 nan 0.000 0.431 8 N N 4.308 123.016 118.700 0.014 0.000 2.558 8 N HA 0.257 4.996 4.740 -0.003 0.000 0.242 8 N C 0.596 176.116 175.510 0.017 0.000 0.979 8 N CA -0.290 52.768 53.050 0.013 0.000 0.931 8 N CB 1.881 40.371 38.487 0.005 0.000 1.122 8 N HN 0.299 nan 8.380 nan 0.000 0.508 9 V N 2.149 122.078 119.914 0.024 0.000 2.594 9 V HA -0.171 3.947 4.120 -0.003 0.000 0.253 9 V C 1.903 178.010 176.094 0.022 0.000 1.069 9 V CA 2.155 64.471 62.300 0.027 0.000 1.082 9 V CB -0.627 31.215 31.823 0.033 0.000 0.680 9 V HN 0.806 nan 8.190 nan 0.000 0.469 10 S N -0.020 115.691 115.700 0.017 0.000 2.575 10 S HA 0.355 4.824 4.470 -0.003 0.000 0.215 10 S C 1.005 175.613 174.600 0.014 0.000 0.966 10 S CA 0.336 58.545 58.200 0.015 0.000 0.911 10 S CB 0.090 63.298 63.200 0.013 0.000 0.780 10 S HN 0.487 nan 8.310 nan 0.000 0.514 11 A N 1.840 124.668 122.820 0.013 0.000 2.736 11 A HA 0.475 4.794 4.320 -0.003 0.000 0.335 11 A C -0.041 177.552 177.584 0.015 0.000 1.446 11 A CA -0.653 51.391 52.037 0.011 0.000 1.028 11 A CB -0.037 18.967 19.000 0.007 0.000 1.154 11 A HN 0.511 nan 8.150 nan 0.000 0.507 12 E N 1.912 122.125 120.200 0.021 0.000 2.331 12 E HA 0.273 4.621 4.350 -0.003 0.000 0.272 12 E C 0.100 176.720 176.600 0.034 0.000 1.036 12 E CA -0.449 55.970 56.400 0.031 0.000 0.864 12 E CB 1.236 30.959 29.700 0.037 0.000 1.035 12 E HN 0.479 nan 8.360 nan 0.000 0.408 13 K N 1.396 121.823 120.400 0.045 0.000 2.989 13 K HA 0.144 4.463 4.320 -0.003 0.000 0.260 13 K C 0.256 176.903 176.600 0.079 0.000 0.982 13 K CA -0.394 55.923 56.287 0.051 0.000 1.553 13 K CB -0.358 32.166 32.500 0.041 0.000 3.152 13 K HN 0.519 nan 8.250 nan 0.000 0.970 14 Q N 1.714 121.575 119.800 0.101 0.000 2.260 14 Q HA 0.253 4.591 4.340 -0.003 0.000 0.242 14 Q C -0.289 175.801 176.000 0.150 0.000 0.932 14 Q CA -0.425 55.450 55.803 0.121 0.000 0.891 14 Q CB 1.382 30.192 28.738 0.119 0.000 1.222 14 Q HN 0.169 nan 8.270 nan 0.000 0.453 15 V N 3.677 123.676 119.914 0.141 0.000 2.461 15 V HA 0.192 4.311 4.120 -0.003 0.000 0.275 15 V C -0.276 175.897 176.094 0.131 0.000 1.047 15 V CA -0.714 61.677 62.300 0.151 0.000 0.955 15 V CB 0.655 32.559 31.823 0.134 0.000 0.988 15 V HN 0.695 nan 8.190 nan 0.000 0.471 16 I N 8.739 129.392 120.570 0.139 0.000 2.371 16 I HA 0.442 4.610 4.170 -0.003 0.000 0.290 16 I C 1.241 177.320 176.117 -0.064 0.000 1.028 16 I CA 0.018 61.330 61.300 0.021 0.000 1.345 16 I CB 1.228 39.273 38.000 0.073 0.000 1.407 16 I HN 0.687 nan 8.210 nan 0.000 0.501 17 R N 3.911 124.272 120.500 -0.232 0.000 2.140 17 R HA 0.320 4.659 4.340 -0.003 0.000 0.213 17 R C 0.911 176.967 176.300 -0.408 0.000 1.059 17 R CA 0.463 56.383 56.100 -0.300 0.000 1.000 17 R CB 0.062 30.096 30.300 -0.442 0.000 0.910 17 R HN 0.895 nan 8.270 nan 0.000 0.455 18 G N -0.407 108.021 108.800 -0.620 0.000 2.339 18 G HA2 0.213 4.171 3.960 -0.003 0.000 0.275 18 G HA3 0.213 4.171 3.960 -0.003 0.000 0.275 18 G C -1.663 172.638 174.900 -0.998 0.000 1.323 18 G CA -0.996 43.747 45.100 -0.595 0.000 0.927 18 G HN 0.010 nan 8.290 nan 0.000 0.486 19 F N -0.151 119.686 119.950 -0.190 0.000 2.591 19 F HA 0.817 5.343 4.527 -0.003 0.000 0.309 19 F C 0.777 176.354 175.800 -0.371 0.000 1.098 19 F CA 0.463 58.338 58.000 -0.209 0.000 0.937 19 F CB 2.325 41.245 39.000 -0.133 0.000 1.250 19 F HN 1.295 nan 8.300 nan 0.000 0.447 20 G N 0.206 108.762 108.800 -0.407 0.000 2.512 20 G HA2 0.621 4.579 3.960 -0.003 0.000 0.186 20 G HA3 0.621 4.579 3.960 -0.003 0.000 0.186 20 G C -1.008 173.569 174.900 -0.538 0.000 1.189 20 G CA 0.032 44.641 45.100 -0.819 0.000 0.994 20 G HN 1.182 nan 8.290 nan 0.000 0.506 21 G N -1.404 107.333 108.800 -0.106 0.000 2.554 21 G HA2 0.616 4.574 3.960 -0.003 0.000 0.306 21 G HA3 0.616 4.574 3.960 -0.003 0.000 0.306 21 G C -1.502 173.497 174.900 0.165 0.000 1.320 21 G CA -0.094 45.088 45.100 0.136 0.000 0.800 21 G HN 1.014 nan 8.290 nan 0.000 0.481 22 M N 0.863 120.564 119.600 0.168 0.000 2.264 22 M HA 0.638 5.117 4.480 -0.003 0.000 0.352 22 M C -0.575 175.758 176.300 0.055 0.000 1.173 22 M CA -0.768 54.570 55.300 0.063 0.000 1.075 22 M CB 1.360 33.930 32.600 -0.050 0.000 1.621 22 M HN 0.548 nan 8.290 nan 0.000 0.457 23 N N 1.840 120.554 118.700 0.023 0.000 2.362 23 N HA 0.359 5.098 4.740 -0.003 0.000 0.298 23 N C -1.870 173.602 175.510 -0.063 0.000 1.048 23 N CA -0.239 52.811 53.050 0.001 0.000 0.858 23 N CB 0.753 39.263 38.487 0.039 0.000 1.218 23 N HN 0.633 nan 8.380 nan 0.000 0.488 24 H N 4.415 123.367 119.070 -0.197 0.000 2.974 24 H HA 0.317 4.871 4.556 -0.003 0.000 0.285 24 H C -2.224 172.951 175.328 -0.255 0.000 1.227 24 H CA -1.683 54.189 56.048 -0.293 0.000 1.569 24 H CB 1.517 31.028 29.762 -0.420 0.000 1.648 24 H HN 0.514 nan 8.280 nan 0.000 0.521 25 P HA -0.120 nan 4.420 nan 0.000 0.215 25 P C 1.352 178.677 177.300 0.041 0.000 1.153 25 P CA 1.974 65.057 63.100 -0.029 0.000 0.853 25 P CB 0.320 31.987 31.700 -0.056 0.000 0.788 26 A N -1.336 121.557 122.820 0.121 0.000 1.877 26 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 26 A C 1.967 179.701 177.584 0.249 0.000 1.186 26 A CA 1.403 53.547 52.037 0.177 0.000 0.620 26 A CB -1.739 17.382 19.000 0.202 0.000 0.822 26 A HN 0.181 nan 8.150 nan 0.000 0.443 27 W N -1.231 119.979 121.300 -0.150 0.000 2.494 27 W HA 0.362 5.020 4.660 -0.003 0.000 0.286 27 W C 2.417 178.727 176.519 -0.348 0.000 1.218 27 W CA 0.597 57.731 57.345 -0.351 0.000 1.313 27 W CB -0.732 28.326 29.460 -0.671 0.000 1.105 27 W HN 0.405 nan 8.180 nan 0.000 0.561 28 A N -0.968 121.718 122.820 -0.224 0.000 2.259 28 A HA 0.558 4.876 4.320 -0.003 0.000 0.213 28 A C 1.029 178.471 177.584 -0.237 0.000 1.209 28 A CA 0.788 52.557 52.037 -0.446 0.000 0.910 28 A CB -0.334 18.038 19.000 -1.046 0.000 0.946 28 A HN 0.412 nan 8.150 nan 0.000 0.497 29 G N 0.238 108.960 108.800 -0.131 0.000 3.039 29 G HA2 0.052 4.011 3.960 -0.003 0.000 0.686 29 G HA3 0.052 4.011 3.960 -0.003 0.000 0.686 29 G C -0.847 173.997 174.900 -0.093 0.000 1.066 29 G CA -0.148 44.900 45.100 -0.087 0.000 0.774 29 G HN 0.426 nan 8.290 nan 0.000 0.591 30 D N 0.676 121.043 120.400 -0.056 0.000 2.423 30 D HA 0.294 4.932 4.640 -0.003 0.000 0.238 30 D C 1.570 177.843 176.300 -0.044 0.000 1.142 30 D CA -0.188 53.785 54.000 -0.044 0.000 0.884 30 D CB 0.479 41.266 40.800 -0.022 0.000 1.199 30 D HN 0.537 nan 8.370 nan 0.000 0.438 31 L N 2.282 123.486 121.223 -0.031 0.000 2.525 31 L HA 0.045 4.383 4.340 -0.003 0.000 0.278 31 L C 1.365 178.226 176.870 -0.016 0.000 1.218 31 L CA -0.047 54.774 54.840 -0.032 0.000 0.878 31 L CB -0.004 42.049 42.059 -0.011 0.000 1.127 31 L HN 0.539 nan 8.230 nan 0.000 0.492 32 T N -0.160 114.376 114.554 -0.030 0.000 2.754 32 T HA 0.300 4.649 4.350 -0.003 0.000 0.286 32 T C 1.259 175.957 174.700 -0.004 0.000 0.997 32 T CA -0.201 61.889 62.100 -0.016 0.000 0.982 32 T CB 1.316 70.168 68.868 -0.027 0.000 1.027 32 T HN 0.643 nan 8.240 nan 0.000 0.529 33 A N 0.990 123.814 122.820 0.007 0.000 1.908 33 A HA 0.096 4.415 4.320 -0.003 0.000 0.218 33 A C 2.666 180.254 177.584 0.007 0.000 1.181 33 A CA 2.108 54.158 52.037 0.020 0.000 0.627 33 A CB -1.603 17.410 19.000 0.021 0.000 0.818 33 A HN 1.276 nan 8.150 nan 0.000 0.445 34 A N -1.035 121.774 122.820 -0.018 0.000 1.930 34 A HA -0.145 4.174 4.320 -0.003 0.000 0.217 34 A C 2.085 179.623 177.584 -0.076 0.000 1.175 34 A CA 1.545 53.559 52.037 -0.038 0.000 0.627 34 A CB -0.454 18.520 19.000 -0.043 0.000 0.815 34 A HN 0.655 nan 8.150 nan 0.000 0.443 35 Q N -0.668 119.081 119.800 -0.085 0.000 2.172 35 Q HA -0.083 4.256 4.340 -0.003 0.000 0.200 35 Q C 2.231 178.118 176.000 -0.189 0.000 0.964 35 Q CA 1.153 56.870 55.803 -0.143 0.000 0.855 35 Q CB -0.101 28.560 28.738 -0.128 0.000 0.918 35 Q HN 0.621 nan 8.270 nan 0.000 0.444 36 R N 0.465 120.911 120.500 -0.088 0.000 2.081 36 R HA -0.130 4.208 4.340 -0.003 0.000 0.235 36 R C 2.040 178.274 176.300 -0.109 0.000 1.131 36 R CA 1.082 57.169 56.100 -0.022 0.000 0.960 36 R CB -0.049 30.357 30.300 0.177 0.000 0.856 36 R HN 0.204 nan 8.270 nan 0.000 0.436 37 E N 0.067 120.215 120.200 -0.087 0.000 2.077 37 E HA -0.129 4.220 4.350 -0.003 0.000 0.193 37 E C 2.049 178.474 176.600 -0.291 0.000 0.989 37 E CA 1.563 57.871 56.400 -0.154 0.000 0.800 37 E CB -0.371 29.305 29.700 -0.039 0.000 0.746 37 E HN 0.292 nan 8.360 nan 0.000 0.452 38 T N 1.202 115.589 114.554 -0.279 0.000 2.788 38 T HA -0.075 4.274 4.350 -0.003 0.000 0.268 38 T C 1.879 176.273 174.700 -0.510 0.000 1.044 38 T CA 1.370 63.267 62.100 -0.339 0.000 1.139 38 T CB -0.099 68.593 68.868 -0.294 0.000 0.867 38 T HN 0.267 nan 8.240 nan 0.000 0.454 39 A N 0.556 122.984 122.820 -0.652 0.000 1.898 39 A HA 0.181 4.500 4.320 -0.003 0.000 0.214 39 A C 1.644 178.673 177.584 -0.926 0.000 1.183 39 A CA 0.998 52.442 52.037 -0.989 0.000 0.622 39 A CB -0.457 17.776 19.000 -1.278 0.000 0.824 39 A HN 0.483 nan 8.150 nan 0.000 0.444 40 F N -0.153 119.593 119.950 -0.339 0.000 2.717 40 F HA 0.306 4.832 4.527 -0.002 0.000 0.297 40 F C 1.668 177.179 175.800 -0.481 0.000 1.113 40 F CA -0.534 57.276 58.000 -0.316 0.000 1.319 40 F CB -0.708 38.161 39.000 -0.219 0.000 1.097 40 F HN 0.175 nan 8.300 nan 0.000 0.595 41 G N 0.171 108.647 108.800 -0.540 0.000 2.594 41 G HA2 0.082 4.040 3.960 -0.003 0.000 0.243 41 G HA3 0.082 4.040 3.960 -0.003 0.000 0.243 41 G C 0.130 174.917 174.900 -0.189 0.000 1.229 41 G CA -0.131 44.776 45.100 -0.322 0.000 0.843 41 G HN 0.177 nan 8.290 nan 0.000 0.578 42 N N -0.305 118.326 118.700 -0.116 0.000 2.351 42 N HA 0.221 4.959 4.740 -0.003 0.000 0.254 42 N C 0.860 176.262 175.510 -0.180 0.000 1.241 42 N CA 0.135 53.082 53.050 -0.173 0.000 0.883 42 N CB 0.320 38.708 38.487 -0.165 0.000 1.202 42 N HN 0.609 nan 8.380 nan 0.000 0.512 43 G N -0.543 108.173 108.800 -0.139 0.000 2.535 43 G HA2 0.120 4.078 3.960 -0.003 0.000 0.282 43 G HA3 0.120 4.078 3.960 -0.003 0.000 0.282 43 G C -0.387 174.429 174.900 -0.141 0.000 1.350 43 G CA -0.438 44.591 45.100 -0.119 0.000 1.039 43 G HN 0.380 nan 8.290 nan 0.000 0.509 44 Q N -0.205 119.536 119.800 -0.098 0.000 2.315 44 Q HA -0.038 4.301 4.340 -0.003 0.000 0.289 44 Q C 0.494 176.448 176.000 -0.076 0.000 1.044 44 Q CA 0.394 56.151 55.803 -0.077 0.000 0.920 44 Q CB 0.055 28.773 28.738 -0.034 0.000 1.214 44 Q HN 0.651 nan 8.270 nan 0.000 0.392 45 N N 1.909 120.576 118.700 -0.056 0.000 2.741 45 N HA -0.196 4.542 4.740 -0.003 0.000 0.251 45 N C -1.345 174.077 175.510 -0.147 0.000 1.112 45 N CA 1.212 54.230 53.050 -0.054 0.000 0.750 45 N CB -0.327 38.139 38.487 -0.035 0.000 1.119 45 N HN 0.660 nan 8.380 nan 0.000 0.561 46 Q N -0.392 119.291 119.800 -0.195 0.000 2.387 46 Q HA 0.431 4.769 4.340 -0.003 0.000 0.273 46 Q C 1.120 176.907 176.000 -0.354 0.000 1.089 46 Q CA -0.733 54.899 55.803 -0.284 0.000 0.824 46 Q CB 1.430 30.017 28.738 -0.252 0.000 1.367 46 Q HN 0.082 nan 8.270 nan 0.000 0.443 47 L N 0.579 121.507 121.223 -0.492 0.000 2.341 47 L HA 0.119 4.457 4.340 -0.003 0.000 0.214 47 L C 1.081 177.719 176.870 -0.386 0.000 1.115 47 L CA 0.723 55.206 54.840 -0.595 0.000 0.820 47 L CB -0.040 41.309 42.059 -1.183 0.000 0.944 47 L HN 1.104 nan 8.230 nan 0.000 0.452 48 G N 0.064 108.684 108.800 -0.299 0.000 2.249 48 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.273 48 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.273 48 G C 0.110 175.086 174.900 0.127 0.000 1.036 48 G CA -0.339 44.690 45.100 -0.119 0.000 0.824 48 G HN 0.066 nan 8.290 nan 0.000 0.504 49 F N 1.089 121.017 119.950 -0.036 0.000 2.578 49 F HA 0.340 4.867 4.527 -0.001 0.000 0.376 49 F C 1.705 177.623 175.800 0.197 0.000 1.085 49 F CA -0.379 57.678 58.000 0.095 0.000 1.260 49 F CB 1.159 40.210 39.000 0.084 0.000 1.095 49 F HN 0.259 nan 8.300 nan 0.000 0.573 50 S N 2.063 117.940 115.700 0.295 0.000 2.559 50 S HA 0.449 4.918 4.470 -0.003 0.000 0.226 50 S C 0.084 174.703 174.600 0.032 0.000 1.000 50 S CA -0.185 58.095 58.200 0.134 0.000 0.948 50 S CB -0.070 63.164 63.200 0.057 0.000 0.870 50 S HN 0.404 nan 8.310 nan 0.000 0.497 51 I N 1.735 122.344 120.570 0.065 0.000 2.607 51 I HA 0.475 4.644 4.170 -0.003 0.000 0.290 51 I C -1.666 174.536 176.117 0.143 0.000 1.129 51 I CA -0.995 60.316 61.300 0.019 0.000 1.042 51 I CB 2.382 40.317 38.000 -0.109 0.000 1.242 51 I HN 0.086 nan 8.210 nan 0.000 0.421 52 L N 6.709 127.998 121.223 0.110 0.000 2.333 52 L HA 0.583 4.921 4.340 -0.003 0.000 0.280 52 L C -0.503 176.338 176.870 -0.049 0.000 1.004 52 L CA -0.167 54.736 54.840 0.104 0.000 0.820 52 L CB 1.504 43.553 42.059 -0.018 0.000 1.247 52 L HN 0.600 nan 8.230 nan 0.000 0.416 53 R N 5.883 126.281 120.500 -0.170 0.000 2.407 53 R HA 0.766 5.105 4.340 -0.003 0.000 0.303 53 R C -0.887 175.257 176.300 -0.260 0.000 0.981 53 R CA -0.606 55.142 56.100 -0.586 0.000 0.905 53 R CB 1.064 30.945 30.300 -0.699 0.000 1.099 53 R HN 0.865 nan 8.270 nan 0.000 0.459 54 I N -0.004 120.408 120.570 -0.263 0.000 3.108 54 I HA 0.482 4.651 4.170 -0.003 0.000 0.312 54 I C -0.694 175.360 176.117 -0.105 0.000 1.095 54 I CA -1.173 60.047 61.300 -0.133 0.000 1.000 54 I CB 2.115 40.072 38.000 -0.072 0.000 1.229 54 I HN 0.675 nan 8.210 nan 0.000 0.454 55 H N 1.991 120.878 119.070 -0.305 0.000 2.525 55 H HA 0.598 5.152 4.556 -0.003 0.000 0.340 55 H C -1.461 173.603 175.328 -0.440 0.000 1.168 55 H CA -0.926 54.948 56.048 -0.289 0.000 1.247 55 H CB 1.899 31.321 29.762 -0.566 0.000 1.568 55 H HN 0.491 nan 8.280 nan 0.000 0.536 56 V N 3.686 123.220 119.914 -0.634 0.000 2.334 56 V HA 0.022 4.140 4.120 -0.003 0.000 0.267 56 V C 0.733 176.607 176.094 -0.366 0.000 1.040 56 V CA -0.602 61.080 62.300 -1.030 0.000 0.866 56 V CB 0.519 31.795 31.823 -0.911 0.000 1.019 56 V HN 0.789 nan 8.190 nan 0.000 0.468 57 D N 3.886 124.099 120.400 -0.312 0.000 2.414 57 D HA 0.011 4.650 4.640 -0.003 0.000 0.242 57 D C 1.341 177.897 176.300 0.426 0.000 1.129 57 D CA -0.066 54.027 54.000 0.154 0.000 0.885 57 D CB 1.323 42.231 40.800 0.181 0.000 1.198 57 D HN 0.810 nan 8.370 nan 0.000 0.437 58 E N 2.319 122.725 120.200 0.343 0.000 2.265 58 E HA -0.217 4.132 4.350 -0.003 0.000 0.196 58 E C 0.330 177.046 176.600 0.192 0.000 0.996 58 E CA 0.447 57.016 56.400 0.282 0.000 0.832 58 E CB 0.056 29.877 29.700 0.200 0.000 0.756 58 E HN 0.147 nan 8.360 nan 0.000 0.491 59 N N 1.228 120.001 118.700 0.121 0.000 2.485 59 N HA 0.037 4.776 4.740 -0.003 0.000 0.243 59 N C 0.661 175.976 175.510 -0.325 0.000 0.987 59 N CA -0.570 52.453 53.050 -0.046 0.000 0.940 59 N CB 1.012 39.498 38.487 -0.002 0.000 1.122 59 N HN 0.234 nan 8.380 nan 0.000 0.509 60 R N 2.836 122.938 120.500 -0.663 0.000 2.249 60 R HA -0.007 4.331 4.340 -0.003 0.000 0.230 60 R C 0.148 175.854 176.300 -0.991 0.000 1.121 60 R CA 1.079 56.186 56.100 -1.655 0.000 0.997 60 R CB -0.168 29.120 30.300 -1.688 0.000 0.867 60 R HN 0.327 nan 8.270 nan 0.000 0.465 61 N N 0.698 119.135 118.700 -0.437 0.000 2.550 61 N HA -0.058 4.681 4.740 -0.003 0.000 0.186 61 N C 0.260 175.793 175.510 0.039 0.000 1.110 61 N CA 0.614 53.570 53.050 -0.156 0.000 0.912 61 N CB -0.041 38.406 38.487 -0.066 0.000 0.968 61 N HN 0.396 nan 8.380 nan 0.000 0.448 62 N N -0.508 118.148 118.700 -0.073 0.000 2.299 62 N HA 0.009 4.748 4.740 -0.003 0.000 0.187 62 N C 1.158 176.658 175.510 -0.017 0.000 1.099 62 N CA -0.053 52.988 53.050 -0.015 0.000 0.867 62 N CB -0.021 38.477 38.487 0.017 0.000 0.974 62 N HN 0.246 nan 8.380 nan 0.000 0.477 63 W N 1.681 122.871 121.300 -0.184 0.000 2.342 63 W HA -0.163 4.495 4.660 -0.003 0.000 0.297 63 W C 1.974 178.428 176.519 -0.109 0.000 1.213 63 W CA 0.487 57.672 57.345 -0.268 0.000 1.251 63 W CB -1.457 27.538 29.460 -0.774 0.000 1.136 63 W HN 0.290 nan 8.180 nan 0.000 0.526 64 Y N 0.752 121.176 120.300 0.207 0.000 2.384 64 Y HA -0.112 4.437 4.550 -0.003 0.000 0.289 64 Y C 1.857 177.888 175.900 0.218 0.000 1.152 64 Y CA 1.507 59.828 58.100 0.368 0.000 1.258 64 Y CB -1.207 37.431 38.460 0.297 0.000 0.979 64 Y HN -0.106 nan 8.280 nan 0.000 0.549 65 K N 0.275 120.304 120.400 -0.620 0.000 2.362 65 K HA -0.108 4.211 4.320 -0.003 0.000 0.200 65 K C 1.334 177.854 176.600 -0.133 0.000 1.046 65 K CA 1.157 57.165 56.287 -0.464 0.000 0.952 65 K CB -0.023 32.208 32.500 -0.448 0.000 0.753 65 K HN 0.399 nan 8.250 nan 0.000 0.466 66 E N 0.348 120.528 120.200 -0.033 0.000 2.442 66 E HA -0.028 4.320 4.350 -0.003 0.000 0.195 66 E C 1.958 178.577 176.600 0.032 0.000 1.030 66 E CA 0.321 56.724 56.400 0.005 0.000 0.869 66 E CB 0.095 29.824 29.700 0.047 0.000 0.857 66 E HN 0.028 nan 8.360 nan 0.000 0.505 67 V N 1.794 121.749 119.914 0.069 0.000 2.307 67 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 67 V C 2.239 178.349 176.094 0.025 0.000 1.045 67 V CA 1.560 63.891 62.300 0.052 0.000 1.024 67 V CB -0.260 31.615 31.823 0.085 0.000 0.651 67 V HN 0.143 nan 8.190 nan 0.000 0.449 68 E N 0.153 120.377 120.200 0.041 0.000 2.077 68 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 68 E C 2.329 178.953 176.600 0.039 0.000 0.989 68 E CA 1.895 58.317 56.400 0.037 0.000 0.800 68 E CB -0.623 29.105 29.700 0.048 0.000 0.746 68 E HN 0.560 nan 8.360 nan 0.000 0.452 69 T N 1.022 115.603 114.554 0.045 0.000 2.857 69 T HA -0.023 4.325 4.350 -0.003 0.000 0.266 69 T C 1.891 176.604 174.700 0.021 0.000 1.048 69 T CA 1.207 63.355 62.100 0.078 0.000 1.139 69 T CB -0.121 68.806 68.868 0.098 0.000 0.874 69 T HN 0.257 nan 8.240 nan 0.000 0.455 70 A N 1.669 124.480 122.820 -0.015 0.000 1.933 70 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 70 A C 2.249 179.780 177.584 -0.088 0.000 1.175 70 A CA 1.470 53.466 52.037 -0.068 0.000 0.628 70 A CB -0.385 18.589 19.000 -0.043 0.000 0.814 70 A HN 0.414 nan 8.150 nan 0.000 0.444 71 K N -0.532 119.837 120.400 -0.052 0.000 2.057 71 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 71 K C 2.480 179.051 176.600 -0.049 0.000 1.049 71 K CA 1.383 57.639 56.287 -0.051 0.000 0.931 71 K CB -0.232 32.248 32.500 -0.033 0.000 0.714 71 K HN 0.450 nan 8.250 nan 0.000 0.440 72 S N 0.546 116.241 115.700 -0.008 0.000 2.359 72 S HA -0.193 4.275 4.470 -0.003 0.000 0.224 72 S C 2.040 176.653 174.600 0.021 0.000 1.035 72 S CA 1.367 59.610 58.200 0.071 0.000 1.018 72 S CB -0.256 63.063 63.200 0.198 0.000 0.876 72 S HN 0.385 nan 8.310 nan 0.000 0.448 73 A N 0.864 123.496 122.820 -0.314 0.000 1.873 73 A HA -0.078 4.241 4.320 -0.003 0.000 0.218 73 A C 2.379 179.803 177.584 -0.267 0.000 1.193 73 A CA 2.068 53.668 52.037 -0.728 0.000 0.629 73 A CB -1.283 17.113 19.000 -1.006 0.000 0.826 73 A HN 0.461 nan 8.150 nan 0.000 0.447 74 V N 0.230 120.043 119.914 -0.169 0.000 2.332 74 V HA -0.298 3.821 4.120 -0.003 0.000 0.248 74 V C 2.575 178.630 176.094 -0.065 0.000 1.055 74 V CA 2.505 64.754 62.300 -0.086 0.000 1.038 74 V CB -0.663 31.119 31.823 -0.067 0.000 0.651 74 V HN 0.732 nan 8.190 nan 0.000 0.450 75 K N -0.747 119.602 120.400 -0.084 0.000 2.063 75 K HA -0.218 4.100 4.320 -0.003 0.000 0.208 75 K C 1.973 178.463 176.600 -0.183 0.000 1.048 75 K CA 1.641 57.844 56.287 -0.140 0.000 0.928 75 K CB -0.195 32.192 32.500 -0.188 0.000 0.713 75 K HN 0.558 nan 8.250 nan 0.000 0.442 76 H N -1.260 117.796 119.070 -0.023 0.000 2.547 76 H HA 0.082 4.636 4.556 -0.003 0.000 0.266 76 H C 1.004 176.333 175.328 0.001 0.000 0.988 76 H CA 0.973 57.027 56.048 0.011 0.000 1.147 76 H CB 0.708 30.519 29.762 0.081 0.000 1.365 76 H HN 0.612 nan 8.280 nan 0.000 0.589 77 G N 0.447 109.280 108.800 0.055 0.000 2.157 77 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.248 77 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.248 77 G C 0.544 175.458 174.900 0.022 0.000 0.979 77 G CA 0.217 45.338 45.100 0.036 0.000 0.650 77 G HN 0.675 nan 8.290 nan 0.000 0.529 78 A N -0.014 122.803 122.820 -0.004 0.000 2.332 78 A HA 0.780 5.099 4.320 -0.003 0.000 0.258 78 A C 0.775 178.322 177.584 -0.061 0.000 1.087 78 A CA 0.113 52.124 52.037 -0.043 0.000 0.802 78 A CB 0.297 19.225 19.000 -0.120 0.000 1.042 78 A HN 1.575 nan 8.150 nan 0.000 0.489 79 I N -1.270 119.258 120.570 -0.070 0.000 2.676 79 I HA 0.766 4.934 4.170 -0.003 0.000 0.309 79 I C -0.888 175.252 176.117 0.038 0.000 0.990 79 I CA -0.929 60.352 61.300 -0.032 0.000 1.168 79 I CB 1.698 39.556 38.000 -0.238 0.000 1.343 79 I HN 0.228 nan 8.210 nan 0.000 0.482 80 V N 4.850 124.848 119.914 0.139 0.000 2.531 80 V HA 0.534 4.653 4.120 -0.003 0.000 0.301 80 V C -0.515 175.773 176.094 0.325 0.000 1.034 80 V CA -0.421 61.969 62.300 0.151 0.000 0.865 80 V CB 1.348 33.196 31.823 0.041 0.000 0.995 80 V HN 0.759 nan 8.190 nan 0.000 0.424 81 F N 2.463 122.511 119.950 0.162 0.000 2.611 81 F HA 1.031 5.557 4.527 -0.002 0.000 0.324 81 F C -0.228 175.658 175.800 0.143 0.000 1.061 81 F CA -1.131 56.981 58.000 0.187 0.000 0.954 81 F CB 1.980 41.141 39.000 0.269 0.000 1.301 81 F HN 0.606 nan 8.300 nan 0.000 0.482 82 A N 1.391 124.288 122.820 0.129 0.000 2.393 82 A HA 0.768 5.087 4.320 -0.003 0.000 0.306 82 A C -1.322 176.263 177.584 0.001 0.000 1.050 82 A CA -0.699 51.309 52.037 -0.048 0.000 0.724 82 A CB 1.433 20.423 19.000 -0.016 0.000 1.248 82 A HN 0.790 nan 8.150 nan 0.000 0.424 83 S N 2.963 118.657 115.700 -0.010 0.000 2.500 83 S HA 0.802 5.271 4.470 -0.003 0.000 0.301 83 S C -2.913 171.740 174.600 0.088 0.000 1.092 83 S CA -1.119 57.091 58.200 0.018 0.000 1.030 83 S CB 2.006 65.196 63.200 -0.016 0.000 1.031 83 S HN 0.647 nan 8.310 nan 0.000 0.483 84 P HA 0.293 nan 4.420 nan 0.000 0.290 84 P C -0.005 177.410 177.300 0.192 0.000 1.275 84 P CA -0.688 62.526 63.100 0.190 0.000 0.841 84 P CB 1.141 32.962 31.700 0.202 0.000 1.042 85 W N 1.237 122.555 121.300 0.030 0.000 2.640 85 W HA 0.115 4.773 4.660 -0.002 0.000 0.271 85 W C 0.126 176.729 176.519 0.141 0.000 1.218 85 W CA 0.352 57.674 57.345 -0.038 0.000 1.382 85 W CB 0.472 29.925 29.460 -0.011 0.000 1.067 85 W HN 0.331 nan 8.180 nan 0.000 0.590 86 N N -0.181 118.772 118.700 0.423 0.000 2.242 86 N HA 0.277 5.016 4.740 -0.003 0.000 0.292 86 N C -2.810 172.846 175.510 0.244 0.000 1.125 86 N CA -1.343 51.888 53.050 0.302 0.000 0.783 86 N CB 1.954 40.615 38.487 0.290 0.000 1.558 86 N HN -0.405 nan 8.380 nan 0.000 0.472 87 P HA 0.266 nan 4.420 nan 0.000 0.272 87 P C -2.472 174.820 177.300 -0.013 0.000 1.240 87 P CA -0.873 62.242 63.100 0.024 0.000 0.791 87 P CB -0.310 31.276 31.700 -0.191 0.000 0.978 88 P HA -0.093 nan 4.420 nan 0.000 0.264 88 P C 0.920 178.219 177.300 -0.001 0.000 1.179 88 P CA 0.684 63.748 63.100 -0.061 0.000 0.763 88 P CB 0.061 31.704 31.700 -0.095 0.000 0.806 89 S N 1.586 117.301 115.700 0.026 0.000 2.419 89 S HA -0.187 4.281 4.470 -0.003 0.000 0.233 89 S C 1.364 175.981 174.600 0.028 0.000 1.016 89 S CA 1.293 59.515 58.200 0.036 0.000 0.974 89 S CB -0.882 62.346 63.200 0.047 0.000 0.786 89 S HN 0.615 nan 8.310 nan 0.000 0.492 90 D N 1.651 122.066 120.400 0.025 0.000 2.310 90 D HA -0.130 4.508 4.640 -0.003 0.000 0.212 90 D C 1.606 177.925 176.300 0.031 0.000 0.965 90 D CA 0.767 54.784 54.000 0.028 0.000 0.879 90 D CB -0.338 40.481 40.800 0.032 0.000 0.921 90 D HN 0.501 nan 8.370 nan 0.000 0.510 91 M N 0.521 120.137 119.600 0.027 0.000 2.495 91 M HA 0.145 4.624 4.480 -0.003 0.000 0.237 91 M C 0.098 176.396 176.300 -0.004 0.000 1.131 91 M CA 0.035 55.352 55.300 0.029 0.000 1.032 91 M CB 1.319 33.944 32.600 0.042 0.000 1.513 91 M HN -0.207 nan 8.290 nan 0.000 0.488 92 V N 1.689 121.601 119.914 -0.004 0.000 2.581 92 V HA 0.322 4.440 4.120 -0.003 0.000 0.303 92 V C -0.170 175.930 176.094 0.011 0.000 1.041 92 V CA -0.794 61.499 62.300 -0.012 0.000 0.907 92 V CB 1.877 33.706 31.823 0.009 0.000 0.994 92 V HN 0.329 nan 8.190 nan 0.000 0.442 93 E N 1.450 121.658 120.200 0.014 0.000 2.336 93 E HA 0.662 5.011 4.350 -0.003 0.000 0.267 93 E C -0.766 175.897 176.600 0.104 0.000 0.906 93 E CA -0.841 55.580 56.400 0.034 0.000 0.781 93 E CB 2.081 31.777 29.700 -0.006 0.000 1.261 93 E HN 0.623 nan 8.360 nan 0.000 0.436 94 T N -0.390 114.226 114.554 0.104 0.000 2.899 94 T HA 0.614 4.963 4.350 -0.003 0.000 0.284 94 T C -0.105 174.728 174.700 0.223 0.000 1.004 94 T CA -0.636 61.550 62.100 0.144 0.000 1.043 94 T CB 0.216 69.113 68.868 0.049 0.000 1.013 94 T HN 0.546 nan 8.240 nan 0.000 0.518 95 F N -0.965 118.953 119.950 -0.053 0.000 2.711 95 F HA 0.624 5.149 4.527 -0.003 0.000 0.313 95 F C -0.900 174.849 175.800 -0.085 0.000 1.141 95 F CA -1.564 56.387 58.000 -0.081 0.000 0.941 95 F CB 1.311 40.246 39.000 -0.109 0.000 1.349 95 F HN 0.516 nan 8.300 nan 0.000 0.464 96 N N 2.128 120.736 118.700 -0.153 0.000 2.439 96 N HA 0.180 4.918 4.740 -0.003 0.000 0.243 96 N C -1.101 174.168 175.510 -0.401 0.000 1.088 96 N CA -0.267 52.620 53.050 -0.272 0.000 0.940 96 N CB 0.430 38.851 38.487 -0.110 0.000 1.180 96 N HN 0.752 nan 8.380 nan 0.000 0.505 97 R N 3.560 123.626 120.500 -0.723 0.000 2.287 97 R HA 0.117 4.456 4.340 -0.003 0.000 0.327 97 R C -0.134 175.937 176.300 -0.382 0.000 1.109 97 R CA -0.329 55.388 56.100 -0.638 0.000 1.013 97 R CB -0.244 29.424 30.300 -1.053 0.000 1.126 97 R HN 0.599 nan 8.270 nan 0.000 0.503 98 N N 2.963 121.525 118.700 -0.230 0.000 2.716 98 N HA -0.239 4.500 4.740 -0.003 0.000 0.250 98 N C 0.436 175.855 175.510 -0.151 0.000 1.033 98 N CA 1.706 54.660 53.050 -0.161 0.000 0.727 98 N CB -1.003 37.391 38.487 -0.155 0.000 0.950 98 N HN 1.026 nan 8.380 nan 0.000 0.541 99 G N -1.220 107.488 108.800 -0.155 0.000 2.238 99 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.217 99 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.217 99 G C -0.344 174.471 174.900 -0.142 0.000 0.996 99 G CA 0.166 45.191 45.100 -0.125 0.000 0.632 99 G HN 0.714 nan 8.290 nan 0.000 0.503 100 D N 1.724 122.007 120.400 -0.195 0.000 2.411 100 D HA 0.492 5.131 4.640 -0.003 0.000 0.225 100 D C 1.803 177.957 176.300 -0.243 0.000 1.156 100 D CA 0.559 54.444 54.000 -0.191 0.000 0.874 100 D CB 0.782 41.469 40.800 -0.189 0.000 1.034 100 D HN 0.285 nan 8.370 nan 0.000 0.502 101 T N -0.375 114.078 114.554 -0.170 0.000 3.148 101 T HA -0.073 4.275 4.350 -0.003 0.000 0.253 101 T C 1.508 176.125 174.700 -0.139 0.000 1.134 101 T CA 0.625 62.628 62.100 -0.162 0.000 1.051 101 T CB -0.187 68.621 68.868 -0.100 0.000 0.959 101 T HN 0.228 nan 8.240 nan 0.000 0.525 102 S N 0.679 116.306 115.700 -0.122 0.000 2.548 102 S HA 0.528 4.996 4.470 -0.003 0.000 0.215 102 S C 1.127 175.692 174.600 -0.058 0.000 0.976 102 S CA -0.167 57.992 58.200 -0.068 0.000 0.908 102 S CB -0.444 62.733 63.200 -0.039 0.000 0.781 102 S HN 0.745 nan 8.310 nan 0.000 0.519 103 A N 2.016 124.734 122.820 -0.170 0.000 2.540 103 A HA 0.350 4.668 4.320 -0.003 0.000 0.239 103 A C 0.230 177.853 177.584 0.065 0.000 1.061 103 A CA 0.074 52.028 52.037 -0.139 0.000 0.758 103 A CB 0.081 18.620 19.000 -0.768 0.000 0.991 103 A HN 0.590 nan 8.150 nan 0.000 0.502 104 K N 1.347 121.958 120.400 0.352 0.000 2.208 104 K HA 0.659 4.977 4.320 -0.003 0.000 0.247 104 K C -0.152 176.718 176.600 0.449 0.000 0.953 104 K CA -0.696 55.798 56.287 0.344 0.000 0.837 104 K CB 2.171 34.786 32.500 0.190 0.000 1.131 104 K HN 0.919 nan 8.250 nan 0.000 0.431 105 R N 0.562 121.187 120.500 0.209 0.000 2.781 105 R HA 0.424 4.762 4.340 -0.003 0.000 0.269 105 R C -1.453 174.721 176.300 -0.209 0.000 1.025 105 R CA -1.070 54.982 56.100 -0.080 0.000 0.914 105 R CB 0.492 30.609 30.300 -0.305 0.000 1.236 105 R HN 0.373 nan 8.270 nan 0.000 0.465 106 L N 1.767 122.714 121.223 -0.460 0.000 2.367 106 L HA 0.274 4.613 4.340 -0.003 0.000 0.275 106 L C -0.334 176.507 176.870 -0.048 0.000 1.129 106 L CA 0.236 54.851 54.840 -0.375 0.000 0.839 106 L CB 0.544 42.104 42.059 -0.831 0.000 1.133 106 L HN 0.545 nan 8.230 nan 0.000 0.453 107 K N 4.398 124.810 120.400 0.019 0.000 2.485 107 K HA -0.048 4.271 4.320 -0.003 0.000 0.277 107 K C 0.282 177.051 176.600 0.282 0.000 0.990 107 K CA 0.104 56.439 56.287 0.080 0.000 0.994 107 K CB 0.328 32.855 32.500 0.046 0.000 0.906 107 K HN 0.498 nan 8.250 nan 0.000 0.488 108 Y N 1.565 121.834 120.300 -0.051 0.000 2.421 108 Y HA -0.146 4.402 4.550 -0.003 0.000 0.292 108 Y C 1.638 177.416 175.900 -0.204 0.000 1.136 108 Y CA 0.955 58.917 58.100 -0.229 0.000 1.255 108 Y CB -0.428 37.886 38.460 -0.243 0.000 0.991 108 Y HN 0.638 nan 8.280 nan 0.000 0.552 109 N N -0.674 118.091 118.700 0.108 0.000 2.268 109 N HA -0.035 4.704 4.740 -0.003 0.000 0.204 109 N C 0.445 176.042 175.510 0.146 0.000 1.124 109 N CA 0.279 53.377 53.050 0.081 0.000 0.838 109 N CB 0.083 38.604 38.487 0.057 0.000 0.994 109 N HN 0.064 nan 8.380 nan 0.000 0.489 110 K N -0.069 120.479 120.400 0.246 0.000 2.478 110 K HA 0.151 4.469 4.320 -0.003 0.000 0.205 110 K C 0.088 176.955 176.600 0.446 0.000 1.033 110 K CA -0.433 56.022 56.287 0.279 0.000 1.091 110 K CB 0.043 32.663 32.500 0.201 0.000 0.844 110 K HN 0.049 nan 8.250 nan 0.000 0.507 111 Y N 1.237 121.676 120.300 0.231 0.000 2.200 111 Y HA -0.101 4.447 4.550 -0.002 0.000 0.290 111 Y C 2.397 178.538 175.900 0.400 0.000 1.137 111 Y CA 0.917 59.261 58.100 0.407 0.000 1.163 111 Y CB -0.574 38.098 38.460 0.352 0.000 0.988 111 Y HN 0.102 nan 8.280 nan 0.000 0.518 112 A N -0.150 122.898 122.820 0.380 0.000 1.930 112 A HA -0.065 4.253 4.320 -0.003 0.000 0.217 112 A C 2.480 180.223 177.584 0.265 0.000 1.175 112 A CA 1.702 53.885 52.037 0.244 0.000 0.627 112 A CB -1.130 17.961 19.000 0.151 0.000 0.815 112 A HN 0.360 nan 8.150 nan 0.000 0.443 113 A N -1.523 121.467 122.820 0.283 0.000 1.933 113 A HA -0.109 4.210 4.320 -0.003 0.000 0.218 113 A C 2.129 179.926 177.584 0.355 0.000 1.175 113 A CA 1.699 53.897 52.037 0.268 0.000 0.628 113 A CB -0.727 18.408 19.000 0.225 0.000 0.814 113 A HN 0.703 nan 8.150 nan 0.000 0.444 114 Y N 0.605 121.080 120.300 0.292 0.000 2.163 114 Y HA -0.001 4.547 4.550 -0.003 0.000 0.288 114 Y C 2.649 178.796 175.900 0.411 0.000 1.136 114 Y CA 0.886 59.182 58.100 0.326 0.000 1.147 114 Y CB -0.774 37.854 38.460 0.280 0.000 0.987 114 Y HN 0.297 nan 8.280 nan 0.000 0.509 115 A N -0.010 123.033 122.820 0.371 0.000 1.940 115 A HA -0.297 4.021 4.320 -0.003 0.000 0.219 115 A C 2.164 179.818 177.584 0.117 0.000 1.176 115 A CA 2.053 54.222 52.037 0.219 0.000 0.631 115 A CB -0.893 18.202 19.000 0.158 0.000 0.814 115 A HN 0.557 nan 8.150 nan 0.000 0.446 116 Q N -0.643 119.259 119.800 0.169 0.000 2.084 116 Q HA -0.221 4.118 4.340 -0.003 0.000 0.202 116 Q C 1.838 177.957 176.000 0.198 0.000 0.978 116 Q CA 2.386 58.285 55.803 0.160 0.000 0.844 116 Q CB -0.546 28.293 28.738 0.168 0.000 0.898 116 Q HN 0.880 nan 8.270 nan 0.000 0.426 117 H N -0.563 118.596 119.070 0.148 0.000 2.352 117 H HA -0.084 4.470 4.556 -0.003 0.000 0.299 117 H C 1.608 177.024 175.328 0.146 0.000 1.097 117 H CA 2.034 58.213 56.048 0.218 0.000 1.311 117 H CB -0.205 29.706 29.762 0.249 0.000 1.377 117 H HN 0.308 nan 8.280 nan 0.000 0.504 118 L N -0.072 121.071 121.223 -0.134 0.000 2.027 118 L HA -0.177 4.161 4.340 -0.003 0.000 0.206 118 L C 2.393 179.204 176.870 -0.099 0.000 1.074 118 L CA 1.193 55.898 54.840 -0.225 0.000 0.745 118 L CB -0.546 41.376 42.059 -0.230 0.000 0.898 118 L HN 0.373 nan 8.230 nan 0.000 0.433 119 N N 0.245 118.931 118.700 -0.023 0.000 2.104 119 N HA -0.202 4.536 4.740 -0.003 0.000 0.190 119 N C 1.438 176.960 175.510 0.020 0.000 1.024 119 N CA 1.543 54.596 53.050 0.006 0.000 0.853 119 N CB -0.316 38.191 38.487 0.034 0.000 1.008 119 N HN 0.317 nan 8.380 nan 0.000 0.424 120 D N -0.161 120.285 120.400 0.077 0.000 2.144 120 D HA -0.121 4.518 4.640 -0.003 0.000 0.199 120 D C 1.719 178.042 176.300 0.038 0.000 0.984 120 D CA 0.420 54.528 54.000 0.180 0.000 0.834 120 D CB -0.450 40.587 40.800 0.395 0.000 0.955 120 D HN 0.217 nan 8.370 nan 0.000 0.465 121 F N 1.373 121.001 119.950 -0.536 0.000 2.102 121 F HA -0.208 4.318 4.527 -0.003 0.000 0.298 121 F C 2.214 177.762 175.800 -0.422 0.000 1.105 121 F CA 0.952 58.317 58.000 -1.058 0.000 1.239 121 F CB -0.312 37.937 39.000 -1.251 0.000 0.991 121 F HN -0.218 nan 8.300 nan 0.000 0.474 122 V N -0.166 119.633 119.914 -0.193 0.000 2.282 122 V HA -0.371 3.747 4.120 -0.003 0.000 0.249 122 V C 2.331 178.331 176.094 -0.157 0.000 1.057 122 V CA 2.497 64.706 62.300 -0.151 0.000 1.032 122 V CB -1.259 30.531 31.823 -0.054 0.000 0.645 122 V HN 0.429 nan 8.190 nan 0.000 0.447 123 T N -0.134 114.372 114.554 -0.082 0.000 2.708 123 T HA -0.192 4.156 4.350 -0.003 0.000 0.266 123 T C 1.658 176.335 174.700 -0.037 0.000 1.037 123 T CA 1.939 64.020 62.100 -0.032 0.000 1.146 123 T CB -0.423 68.468 68.868 0.038 0.000 0.865 123 T HN 0.456 nan 8.240 nan 0.000 0.435 124 F N 1.851 121.708 119.950 -0.155 0.000 2.065 124 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 124 F C 2.172 177.823 175.800 -0.248 0.000 1.112 124 F CA 1.425 59.345 58.000 -0.132 0.000 1.212 124 F CB -0.307 38.667 39.000 -0.042 0.000 0.975 124 F HN -0.002 nan 8.300 nan 0.000 0.476 125 M N 0.388 119.782 119.600 -0.342 0.000 2.117 125 M HA -0.203 4.276 4.480 -0.003 0.000 0.262 125 M C 2.247 178.368 176.300 -0.300 0.000 1.065 125 M CA 1.622 56.686 55.300 -0.392 0.000 1.114 125 M CB -1.402 30.938 32.600 -0.434 0.000 1.361 125 M HN 0.214 nan 8.290 nan 0.000 0.408 126 K N 0.331 120.595 120.400 -0.225 0.000 2.063 126 K HA -0.174 4.145 4.320 -0.003 0.000 0.208 126 K C 1.530 178.024 176.600 -0.176 0.000 1.048 126 K CA 1.338 57.530 56.287 -0.159 0.000 0.928 126 K CB 0.010 32.443 32.500 -0.110 0.000 0.713 126 K HN 0.262 nan 8.250 nan 0.000 0.442 127 N N 1.129 119.696 118.700 -0.222 0.000 2.453 127 N HA -0.097 4.641 4.740 -0.003 0.000 0.183 127 N C 0.453 175.805 175.510 -0.265 0.000 1.041 127 N CA 0.752 53.672 53.050 -0.218 0.000 0.900 127 N CB -0.088 38.272 38.487 -0.212 0.000 0.961 127 N HN 0.288 nan 8.380 nan 0.000 0.443 128 N N -0.034 118.458 118.700 -0.347 0.000 2.279 128 N HA 0.105 4.844 4.740 -0.003 0.000 0.226 128 N C 0.499 175.898 175.510 -0.185 0.000 1.126 128 N CA 0.247 53.120 53.050 -0.296 0.000 0.846 128 N CB 0.914 39.152 38.487 -0.415 0.000 1.050 128 N HN 0.186 nan 8.380 nan 0.000 0.502 129 G N 0.457 109.165 108.800 -0.154 0.000 2.143 129 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.248 129 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.248 129 G C -0.202 174.641 174.900 -0.095 0.000 0.991 129 G CA -0.047 44.989 45.100 -0.106 0.000 0.689 129 G HN 0.187 nan 8.290 nan 0.000 0.522 130 V N 1.129 120.973 119.914 -0.116 0.000 2.376 130 V HA 0.402 4.520 4.120 -0.003 0.000 0.287 130 V C -0.460 175.585 176.094 -0.082 0.000 1.015 130 V CA -1.354 60.891 62.300 -0.091 0.000 0.834 130 V CB 1.629 33.392 31.823 -0.100 0.000 1.001 130 V HN 0.278 nan 8.190 nan 0.000 0.428 131 N N 5.431 124.107 118.700 -0.040 0.000 2.521 131 N HA 0.367 5.105 4.740 -0.003 0.000 0.236 131 N C -0.268 175.257 175.510 0.025 0.000 1.067 131 N CA -0.178 52.858 53.050 -0.023 0.000 0.939 131 N CB 1.301 39.782 38.487 -0.010 0.000 1.201 131 N HN 0.580 nan 8.380 nan 0.000 0.511 132 L N 1.858 123.091 121.223 0.016 0.000 2.490 132 L HA -0.060 4.278 4.340 -0.003 0.000 0.274 132 L C 1.677 178.633 176.870 0.143 0.000 1.201 132 L CA 0.006 54.903 54.840 0.094 0.000 0.869 132 L CB 0.359 42.468 42.059 0.083 0.000 1.123 132 L HN 0.509 nan 8.230 nan 0.000 0.484 133 Y N 3.167 123.530 120.300 0.105 0.000 2.293 133 Y HA 0.076 4.624 4.550 -0.002 0.000 0.291 133 Y C 0.957 176.887 175.900 0.050 0.000 1.137 133 Y CA 1.072 59.236 58.100 0.107 0.000 1.202 133 Y CB 0.402 38.987 38.460 0.209 0.000 0.990 133 Y HN 0.689 nan 8.280 nan 0.000 0.537 134 A N -0.607 122.350 122.820 0.229 0.000 2.567 134 A HA 0.535 4.853 4.320 -0.003 0.000 0.291 134 A C -2.026 175.648 177.584 0.148 0.000 1.048 134 A CA -0.543 51.539 52.037 0.074 0.000 0.661 134 A CB 0.427 19.375 19.000 -0.086 0.000 1.288 134 A HN 0.119 nan 8.150 nan 0.000 0.424 135 I N 0.501 121.107 120.570 0.059 0.000 2.619 135 I HA 0.616 4.784 4.170 -0.003 0.000 0.292 135 I C -0.038 176.084 176.117 0.009 0.000 1.100 135 I CA -0.298 61.040 61.300 0.064 0.000 1.043 135 I CB 2.081 40.095 38.000 0.023 0.000 1.239 135 I HN 0.763 nan 8.210 nan 0.000 0.420 136 S N 4.205 119.915 115.700 0.017 0.000 2.616 136 S HA 0.281 4.749 4.470 -0.003 0.000 0.277 136 S C 1.070 175.603 174.600 -0.111 0.000 1.234 136 S CA -0.244 57.926 58.200 -0.049 0.000 1.028 136 S CB 1.659 64.844 63.200 -0.026 0.000 0.988 136 S HN 0.607 nan 8.310 nan 0.000 0.522 137 V N 1.145 120.951 119.914 -0.181 0.000 2.591 137 V HA 0.279 4.398 4.120 -0.003 0.000 0.249 137 V C 0.314 176.203 176.094 -0.341 0.000 1.053 137 V CA 1.462 63.584 62.300 -0.295 0.000 1.068 137 V CB -0.999 30.553 31.823 -0.452 0.000 0.689 137 V HN 0.822 nan 8.190 nan 0.000 0.462 138 Q N 0.361 119.936 119.800 -0.374 0.000 2.518 138 Q HA 0.305 4.643 4.340 -0.003 0.000 0.254 138 Q C -1.088 174.676 176.000 -0.393 0.000 0.962 138 Q CA -0.246 55.338 55.803 -0.365 0.000 0.982 138 Q CB 0.833 29.176 28.738 -0.659 0.000 1.516 138 Q HN 0.483 nan 8.270 nan 0.000 0.426 139 N N 2.698 121.074 118.700 -0.540 0.000 2.468 139 N HA 0.094 4.832 4.740 -0.003 0.000 0.265 139 N C -0.872 174.341 175.510 -0.494 0.000 1.199 139 N CA 0.606 53.191 53.050 -0.775 0.000 0.928 139 N CB 0.434 37.842 38.487 -1.797 0.000 1.059 139 N HN 0.670 nan 8.380 nan 0.000 0.467 140 E N 1.725 121.740 120.200 -0.308 0.000 2.160 140 E HA -0.195 4.153 4.350 -0.003 0.000 0.180 140 E C -1.678 175.041 176.600 0.198 0.000 1.452 140 E CA 0.006 56.424 56.400 0.030 0.000 0.683 140 E CB -0.534 29.351 29.700 0.308 0.000 1.072 140 E HN 0.672 nan 8.360 nan 0.000 0.332 141 P HA -0.172 nan 4.420 nan 0.000 0.225 141 P C 0.673 178.125 177.300 0.253 0.000 1.148 141 P CA 1.441 64.649 63.100 0.179 0.000 0.779 141 P CB 0.112 31.846 31.700 0.057 0.000 0.780 142 D N -3.003 117.542 120.400 0.242 0.000 2.368 142 D HA -0.045 4.593 4.640 -0.003 0.000 0.218 142 D C -0.137 176.315 176.300 0.253 0.000 1.112 142 D CA -0.514 53.711 54.000 0.374 0.000 0.834 142 D CB -0.774 40.263 40.800 0.395 0.000 0.953 142 D HN 0.147 nan 8.370 nan 0.000 0.505 143 Y N 0.522 120.601 120.300 -0.369 0.000 2.712 143 Y HA 0.492 5.040 4.550 -0.003 0.000 0.287 143 Y C 0.007 175.065 175.900 -1.405 0.000 0.944 143 Y CA -0.796 56.819 58.100 -0.810 0.000 1.122 143 Y CB 0.822 38.852 38.460 -0.717 0.000 1.182 143 Y HN 0.068 nan 8.280 nan 0.000 0.632 144 A N 0.154 121.499 122.820 -2.458 0.000 2.708 144 A HA 0.215 4.534 4.320 -0.003 0.000 0.293 144 A C 1.127 177.379 177.584 -2.219 0.000 1.303 144 A CA -0.169 50.361 52.037 -2.512 0.000 0.949 144 A CB -0.711 17.229 19.000 -1.766 0.000 1.121 144 A HN 0.713 nan 8.150 nan 0.000 0.542 145 H N 0.752 118.938 119.070 -1.474 0.000 2.357 145 H HA -0.175 4.379 4.556 -0.003 0.000 0.296 145 H C 0.710 175.709 175.328 -0.549 0.000 1.108 145 H CA 2.029 57.686 56.048 -0.652 0.000 1.273 145 H CB 0.168 29.590 29.762 -0.567 0.000 1.367 145 H HN 0.703 nan 8.280 nan 0.000 0.498 146 E N -0.710 119.100 120.200 -0.649 0.000 2.501 146 E HA 0.081 4.430 4.350 -0.003 0.000 0.200 146 E C 0.183 176.820 176.600 0.062 0.000 1.016 146 E CA -0.219 56.036 56.400 -0.241 0.000 0.921 146 E CB 0.503 30.148 29.700 -0.092 0.000 1.034 146 E HN 0.459 nan 8.360 nan 0.000 0.468 147 W N -1.015 120.238 121.300 -0.079 0.000 4.257 147 W HA 0.424 5.083 4.660 -0.003 0.000 0.410 147 W C -0.681 175.798 176.519 -0.067 0.000 2.504 147 W CA -0.608 56.750 57.345 0.023 0.000 1.172 147 W CB 0.101 29.672 29.460 0.184 0.000 1.912 147 W HN -0.471 nan 8.180 nan 0.000 0.573 148 T N 1.169 115.931 114.554 0.347 0.000 2.770 148 T HA 0.287 4.635 4.350 -0.003 0.000 0.283 148 T C -1.352 173.490 174.700 0.238 0.000 0.988 148 T CA -0.183 62.046 62.100 0.215 0.000 0.957 148 T CB 0.309 69.302 68.868 0.209 0.000 0.930 148 T HN 0.240 nan 8.240 nan 0.000 0.443 149 W N 2.485 123.890 121.300 0.175 0.000 2.218 149 W HA 0.499 5.158 4.660 -0.002 0.000 0.326 149 W C -0.784 175.856 176.519 0.203 0.000 1.276 149 W CA -0.439 57.028 57.345 0.202 0.000 1.210 149 W CB 0.673 30.255 29.460 0.203 0.000 1.143 149 W HN 0.583 nan 8.180 nan 0.000 0.563 150 W N 2.200 123.677 121.300 0.295 0.000 2.781 150 W HA 0.389 5.047 4.660 -0.003 0.000 0.333 150 W C 0.111 176.745 176.519 0.192 0.000 1.047 150 W CA -1.492 55.958 57.345 0.175 0.000 1.236 150 W CB 0.531 30.026 29.460 0.058 0.000 1.394 150 W HN 0.222 nan 8.180 nan 0.000 0.466 151 T N -0.078 114.686 114.554 0.350 0.000 2.802 151 T HA 0.158 4.507 4.350 -0.003 0.000 0.305 151 T C -1.716 173.129 174.700 0.242 0.000 1.053 151 T CA -0.892 61.358 62.100 0.249 0.000 1.058 151 T CB 1.150 70.114 68.868 0.162 0.000 0.988 151 T HN 0.124 nan 8.240 nan 0.000 0.539 152 P HA -0.085 nan 4.420 nan 0.000 0.216 152 P C 1.860 179.249 177.300 0.149 0.000 1.150 152 P CA 0.889 64.080 63.100 0.152 0.000 0.837 152 P CB 0.044 31.816 31.700 0.119 0.000 0.786 153 Q N -0.233 119.648 119.800 0.135 0.000 2.123 153 Q HA -0.138 4.200 4.340 -0.003 0.000 0.199 153 Q C 2.035 178.124 176.000 0.148 0.000 0.966 153 Q CA 1.395 57.267 55.803 0.115 0.000 0.845 153 Q CB -0.522 28.262 28.738 0.077 0.000 0.907 153 Q HN 0.466 nan 8.270 nan 0.000 0.439 154 E N 0.212 120.533 120.200 0.202 0.000 2.047 154 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 154 E C 2.045 178.951 176.600 0.510 0.000 0.987 154 E CA 0.606 57.194 56.400 0.313 0.000 0.799 154 E CB 0.026 29.913 29.700 0.311 0.000 0.752 154 E HN 0.205 nan 8.360 nan 0.000 0.449 155 I N 0.956 121.786 120.570 0.432 0.000 2.163 155 I HA -0.236 3.932 4.170 -0.003 0.000 0.243 155 I C 2.537 178.807 176.117 0.254 0.000 1.085 155 I CA 0.940 62.405 61.300 0.275 0.000 1.347 155 I CB -0.762 37.290 38.000 0.086 0.000 1.044 155 I HN 0.215 nan 8.210 nan 0.000 0.408 156 L N 1.265 122.609 121.223 0.201 0.000 2.042 156 L HA -0.217 4.122 4.340 -0.003 0.000 0.210 156 L C 2.789 179.767 176.870 0.180 0.000 1.076 156 L CA 1.866 56.800 54.840 0.156 0.000 0.749 156 L CB -0.791 41.336 42.059 0.113 0.000 0.893 156 L HN 0.145 nan 8.230 nan 0.000 0.432 157 R N -1.437 119.194 120.500 0.220 0.000 2.073 157 R HA -0.254 4.085 4.340 -0.003 0.000 0.234 157 R C 2.391 178.879 176.300 0.313 0.000 1.134 157 R CA 2.078 58.303 56.100 0.208 0.000 0.952 157 R CB -0.706 29.683 30.300 0.149 0.000 0.850 157 R HN 0.429 nan 8.270 nan 0.000 0.433 158 F N 0.890 121.052 119.950 0.353 0.000 2.134 158 F HA -0.207 4.319 4.527 -0.003 0.000 0.299 158 F C 2.133 178.027 175.800 0.157 0.000 1.097 158 F CA 1.463 59.657 58.000 0.322 0.000 1.264 158 F CB -0.021 39.148 39.000 0.281 0.000 1.001 158 F HN 0.026 nan 8.300 nan 0.000 0.479 159 M N -0.006 119.758 119.600 0.272 0.000 2.159 159 M HA -0.167 4.311 4.480 -0.003 0.000 0.263 159 M C 2.224 178.536 176.300 0.022 0.000 1.063 159 M CA 1.602 56.977 55.300 0.125 0.000 1.110 159 M CB -1.263 31.407 32.600 0.117 0.000 1.374 159 M HN 0.162 nan 8.290 nan 0.000 0.411 160 R N -0.079 120.444 120.500 0.038 0.000 2.062 160 R HA -0.097 4.242 4.340 -0.003 0.000 0.229 160 R C 1.967 178.247 176.300 -0.033 0.000 1.128 160 R CA 1.297 57.401 56.100 0.007 0.000 0.960 160 R CB -0.070 30.245 30.300 0.024 0.000 0.855 160 R HN 0.510 nan 8.270 nan 0.000 0.432 161 E N -0.990 119.183 120.200 -0.045 0.000 2.389 161 E HA 0.037 4.385 4.350 -0.003 0.000 0.199 161 E C 0.771 177.289 176.600 -0.136 0.000 0.978 161 E CA 0.535 56.899 56.400 -0.060 0.000 0.912 161 E CB 0.420 30.113 29.700 -0.011 0.000 0.907 161 E HN 0.354 nan 8.360 nan 0.000 0.494 162 N N 0.029 118.539 118.700 -0.316 0.000 2.419 162 N HA 0.108 4.846 4.740 -0.003 0.000 0.216 162 N C 1.460 176.658 175.510 -0.520 0.000 1.118 162 N CA 0.548 53.298 53.050 -0.499 0.000 0.850 162 N CB 0.374 38.320 38.487 -0.902 0.000 1.292 162 N HN -0.009 nan 8.380 nan 0.000 0.467 163 A N 0.806 123.317 122.820 -0.516 0.000 2.019 163 A HA 0.059 4.378 4.320 -0.003 0.000 0.219 163 A C 2.212 179.730 177.584 -0.110 0.000 1.164 163 A CA 1.663 53.570 52.037 -0.217 0.000 0.644 163 A CB -1.214 17.765 19.000 -0.036 0.000 0.805 163 A HN 0.336 nan 8.150 nan 0.000 0.449 164 G N 0.008 108.742 108.800 -0.111 0.000 2.479 164 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.220 164 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.220 164 G C 1.715 176.578 174.900 -0.061 0.000 1.115 164 G CA 1.513 46.570 45.100 -0.071 0.000 0.757 164 G HN 0.877 nan 8.290 nan 0.000 0.560 165 S N -0.431 115.225 115.700 -0.073 0.000 2.558 165 S HA 0.270 4.739 4.470 -0.003 0.000 0.217 165 S C 0.880 175.463 174.600 -0.028 0.000 0.975 165 S CA -0.509 57.665 58.200 -0.044 0.000 0.912 165 S CB -0.095 63.082 63.200 -0.039 0.000 0.776 165 S HN 0.223 nan 8.310 nan 0.000 0.526 166 I N 3.359 123.910 120.570 -0.031 0.000 2.452 166 I HA 0.139 4.308 4.170 -0.003 0.000 0.287 166 I C -0.059 176.042 176.117 -0.026 0.000 1.079 166 I CA -0.351 60.939 61.300 -0.017 0.000 1.387 166 I CB 0.383 38.381 38.000 -0.003 0.000 1.404 166 I HN 0.155 nan 8.210 nan 0.000 0.522 167 N N 7.435 126.121 118.700 -0.023 0.000 3.250 167 N HA 0.456 5.194 4.740 -0.003 0.000 0.307 167 N C -0.396 175.090 175.510 -0.040 0.000 1.355 167 N CA -0.018 53.014 53.050 -0.030 0.000 1.192 167 N CB 0.735 39.209 38.487 -0.023 0.000 1.478 167 N HN 0.710 nan 8.380 nan 0.000 0.543 168 A N 0.197 122.988 122.820 -0.048 0.000 2.566 168 A HA 0.456 4.774 4.320 -0.003 0.000 0.290 168 A C -0.599 176.936 177.584 -0.081 0.000 1.071 168 A CA -0.833 51.167 52.037 -0.061 0.000 0.658 168 A CB 1.395 20.371 19.000 -0.039 0.000 1.285 168 A HN 0.266 nan 8.150 nan 0.000 0.427 169 R N -0.125 120.306 120.500 -0.116 0.000 2.590 169 R HA 0.428 4.766 4.340 -0.003 0.000 0.274 169 R C -0.871 175.359 176.300 -0.116 0.000 1.061 169 R CA -0.075 55.939 56.100 -0.143 0.000 1.081 169 R CB 0.647 30.815 30.300 -0.220 0.000 0.984 169 R HN 0.396 nan 8.270 nan 0.000 0.448 170 V N 5.294 125.138 119.914 -0.117 0.000 2.384 170 V HA 0.337 4.455 4.120 -0.003 0.000 0.287 170 V C 0.209 176.219 176.094 -0.142 0.000 1.020 170 V CA -0.598 61.647 62.300 -0.091 0.000 0.850 170 V CB 1.544 33.342 31.823 -0.041 0.000 0.987 170 V HN 0.574 nan 8.190 nan 0.000 0.436 171 I N 4.194 124.673 120.570 -0.152 0.000 2.385 171 I HA 0.798 4.966 4.170 -0.003 0.000 0.294 171 I C 0.339 176.376 176.117 -0.135 0.000 0.988 171 I CA -0.008 61.177 61.300 -0.192 0.000 1.265 171 I CB 1.623 39.499 38.000 -0.206 0.000 1.388 171 I HN 0.760 nan 8.210 nan 0.000 0.480 172 A N 7.715 130.460 122.820 -0.124 0.000 2.612 172 A HA 0.754 5.072 4.320 -0.003 0.000 0.293 172 A C -2.591 174.946 177.584 -0.078 0.000 1.075 172 A CA -0.899 51.070 52.037 -0.114 0.000 0.680 172 A CB 1.812 20.762 19.000 -0.084 0.000 1.279 172 A HN 0.483 nan 8.150 nan 0.000 0.411 173 P HA 0.200 nan 4.420 nan 0.000 0.282 173 P C -0.378 176.811 177.300 -0.186 0.000 1.373 173 P CA 0.184 63.201 63.100 -0.138 0.000 1.001 173 P CB 0.327 31.980 31.700 -0.078 0.000 1.489 174 E N -0.265 119.819 120.200 -0.192 0.000 2.271 174 E HA -0.160 4.189 4.350 -0.003 0.000 0.223 174 E C -0.122 176.244 176.600 -0.390 0.000 1.223 174 E CA 0.221 56.414 56.400 -0.344 0.000 0.704 174 E CB -2.081 27.395 29.700 -0.374 0.000 1.194 174 E HN 0.238 nan 8.360 nan 0.000 0.375 175 S N -0.235 115.346 115.700 -0.198 0.000 2.558 175 S HA 0.078 4.546 4.470 -0.003 0.000 0.291 175 S C 1.096 175.617 174.600 -0.132 0.000 1.306 175 S CA 0.344 58.498 58.200 -0.076 0.000 1.056 175 S CB 0.292 63.482 63.200 -0.017 0.000 0.836 175 S HN 0.412 nan 8.310 nan 0.000 0.504 176 F N 2.699 122.582 119.950 -0.112 0.000 2.333 176 F HA 0.078 4.603 4.527 -0.003 0.000 0.300 176 F C 1.750 177.561 175.800 0.019 0.000 1.083 176 F CA 1.192 59.169 58.000 -0.037 0.000 1.395 176 F CB -0.068 38.864 39.000 -0.112 0.000 1.056 176 F HN 0.653 nan 8.300 nan 0.000 0.529 177 Q N -1.103 118.248 119.800 -0.747 0.000 2.055 177 Q HA 0.070 4.408 4.340 -0.003 0.000 0.226 177 Q C -0.479 175.359 176.000 -0.270 0.000 0.805 177 Q CA -0.549 54.833 55.803 -0.702 0.000 1.072 177 Q CB -0.008 27.944 28.738 -1.309 0.000 1.219 177 Q HN 0.334 nan 8.270 nan 0.000 0.451 178 Y N 0.121 120.221 120.300 -0.334 0.000 3.305 178 Y HA -0.278 4.270 4.550 -0.002 0.000 0.212 178 Y C -1.277 174.465 175.900 -0.264 0.000 1.248 178 Y CA 0.507 58.448 58.100 -0.265 0.000 1.359 178 Y CB -1.609 36.706 38.460 -0.241 0.000 1.407 178 Y HN 0.269 nan 8.280 nan 0.000 0.572 179 L N 2.133 123.284 121.223 -0.119 0.000 2.369 179 L HA 0.030 4.369 4.340 -0.003 0.000 0.279 179 L C 1.579 178.358 176.870 -0.152 0.000 1.108 179 L CA -0.312 54.449 54.840 -0.132 0.000 0.852 179 L CB 0.558 42.595 42.059 -0.036 0.000 1.169 179 L HN -0.013 nan 8.230 nan 0.000 0.452 180 K N 2.368 122.607 120.400 -0.268 0.000 2.362 180 K HA -0.109 4.209 4.320 -0.003 0.000 0.200 180 K C 1.536 178.101 176.600 -0.059 0.000 1.046 180 K CA 0.681 56.789 56.287 -0.299 0.000 0.952 180 K CB -0.333 31.902 32.500 -0.442 0.000 0.753 180 K HN 0.691 nan 8.250 nan 0.000 0.466 181 N N 1.167 119.854 118.700 -0.021 0.000 2.364 181 N HA -0.161 4.578 4.740 -0.003 0.000 0.183 181 N C 1.597 177.147 175.510 0.067 0.000 1.022 181 N CA 0.787 53.860 53.050 0.038 0.000 0.883 181 N CB -0.475 38.041 38.487 0.048 0.000 0.965 181 N HN 0.113 nan 8.380 nan 0.000 0.438 182 L N 0.604 121.866 121.223 0.064 0.000 2.209 182 L HA 0.124 4.462 4.340 -0.003 0.000 0.207 182 L C 1.997 178.921 176.870 0.090 0.000 1.094 182 L CA 1.252 56.144 54.840 0.085 0.000 0.790 182 L CB -0.392 41.718 42.059 0.084 0.000 0.932 182 L HN 0.382 nan 8.230 nan 0.000 0.447 183 S N -3.222 112.544 115.700 0.110 0.000 2.497 183 S HA 0.041 4.510 4.470 -0.003 0.000 0.221 183 S C 1.526 176.247 174.600 0.203 0.000 1.037 183 S CA 0.064 58.366 58.200 0.170 0.000 0.920 183 S CB -0.296 63.062 63.200 0.265 0.000 0.800 183 S HN 0.269 nan 8.310 nan 0.000 0.505 184 D N 3.451 123.972 120.400 0.203 0.000 2.116 184 D HA -0.033 4.605 4.640 -0.003 0.000 0.193 184 D C -0.778 175.588 176.300 0.110 0.000 0.998 184 D CA 1.356 55.463 54.000 0.178 0.000 0.836 184 D CB -1.683 39.201 40.800 0.140 0.000 0.951 184 D HN 0.354 nan 8.370 nan 0.000 0.449 185 P HA -0.050 nan 4.420 nan 0.000 0.218 185 P C 1.659 179.000 177.300 0.068 0.000 1.149 185 P CA 0.753 63.898 63.100 0.074 0.000 0.817 185 P CB 0.044 31.791 31.700 0.077 0.000 0.785 186 I N -1.296 119.321 120.570 0.079 0.000 2.163 186 I HA -0.215 3.954 4.170 -0.003 0.000 0.240 186 I C 2.242 178.390 176.117 0.051 0.000 1.081 186 I CA 1.356 62.696 61.300 0.067 0.000 1.353 186 I CB -0.739 37.306 38.000 0.075 0.000 1.054 186 I HN -0.119 nan 8.210 nan 0.000 0.407 187 L N 0.563 121.823 121.223 0.061 0.000 2.131 187 L HA -0.202 4.137 4.340 -0.003 0.000 0.210 187 L C 1.853 178.722 176.870 -0.001 0.000 1.092 187 L CA 1.122 55.974 54.840 0.020 0.000 0.759 187 L CB -0.654 41.403 42.059 -0.004 0.000 0.903 187 L HN 0.352 nan 8.230 nan 0.000 0.435 188 N N -0.488 118.222 118.700 0.018 0.000 2.412 188 N HA -0.042 4.696 4.740 -0.003 0.000 0.184 188 N C -0.138 175.376 175.510 0.007 0.000 1.101 188 N CA 0.490 53.545 53.050 0.009 0.000 0.881 188 N CB 0.030 38.530 38.487 0.022 0.000 0.969 188 N HN 0.307 nan 8.380 nan 0.000 0.459 189 D N -0.341 120.066 120.400 0.012 0.000 2.440 189 D HA 0.272 4.910 4.640 -0.003 0.000 0.239 189 D C -1.856 174.444 176.300 0.001 0.000 1.084 189 D CA -2.135 51.871 54.000 0.009 0.000 0.843 189 D CB 2.039 42.851 40.800 0.021 0.000 1.097 189 D HN -0.177 nan 8.370 nan 0.000 0.531 190 P HA -0.205 nan 4.420 nan 0.000 0.216 190 P C 1.106 178.398 177.300 -0.013 0.000 1.150 190 P CA 1.029 64.119 63.100 -0.015 0.000 0.843 190 P CB 0.215 31.904 31.700 -0.018 0.000 0.787 191 Q N -0.697 119.098 119.800 -0.008 0.000 2.079 191 Q HA -0.134 4.205 4.340 -0.003 0.000 0.200 191 Q C 1.999 177.996 176.000 -0.005 0.000 0.974 191 Q CA 1.654 57.452 55.803 -0.009 0.000 0.840 191 Q CB -0.562 28.171 28.738 -0.007 0.000 0.898 191 Q HN 0.092 nan 8.270 nan 0.000 0.430 192 A N 0.797 123.621 122.820 0.007 0.000 1.873 192 A HA -0.154 4.165 4.320 -0.003 0.000 0.215 192 A C 1.979 179.570 177.584 0.012 0.000 1.186 192 A CA 1.216 53.264 52.037 0.018 0.000 0.616 192 A CB -0.761 18.262 19.000 0.038 0.000 0.823 192 A HN 0.483 nan 8.150 nan 0.000 0.442 193 L N 0.022 121.249 121.223 0.007 0.000 2.042 193 L HA -0.094 4.245 4.340 -0.003 0.000 0.210 193 L C 2.612 179.475 176.870 -0.012 0.000 1.076 193 L CA 2.210 57.050 54.840 0.000 0.000 0.749 193 L CB -0.849 41.202 42.059 -0.013 0.000 0.893 193 L HN 0.348 nan 8.230 nan 0.000 0.432 194 A N -0.570 122.239 122.820 -0.018 0.000 1.978 194 A HA -0.201 4.117 4.320 -0.003 0.000 0.220 194 A C 1.864 179.431 177.584 -0.027 0.000 1.170 194 A CA 1.872 53.894 52.037 -0.026 0.000 0.636 194 A CB -0.703 18.281 19.000 -0.027 0.000 0.810 194 A HN 0.629 nan 8.150 nan 0.000 0.448 195 N N -1.121 117.565 118.700 -0.022 0.000 2.398 195 N HA 0.114 4.853 4.740 -0.003 0.000 0.188 195 N C 0.173 175.670 175.510 -0.023 0.000 1.122 195 N CA 0.193 53.228 53.050 -0.026 0.000 0.866 195 N CB 0.071 38.541 38.487 -0.028 0.000 0.970 195 N HN 0.595 nan 8.380 nan 0.000 0.462 196 M N 0.800 120.389 119.600 -0.019 0.000 2.129 196 M HA 0.145 4.624 4.480 -0.003 0.000 0.348 196 M C -0.335 175.938 176.300 -0.044 0.000 1.116 196 M CA -0.226 55.058 55.300 -0.026 0.000 1.022 196 M CB 1.045 33.646 32.600 0.001 0.000 1.599 196 M HN -0.111 nan 8.290 nan 0.000 0.449 197 D N 4.683 125.032 120.400 -0.086 0.000 2.324 197 D HA 0.254 4.893 4.640 -0.003 0.000 0.212 197 D C 0.006 176.221 176.300 -0.143 0.000 0.984 197 D CA 1.023 54.957 54.000 -0.109 0.000 0.885 197 D CB 0.891 41.604 40.800 -0.145 0.000 0.996 197 D HN 0.502 nan 8.370 nan 0.000 0.505 198 I N 1.520 121.960 120.570 -0.217 0.000 2.499 198 I HA 0.187 4.355 4.170 -0.003 0.000 0.288 198 I C -0.659 175.329 176.117 -0.214 0.000 1.048 198 I CA -0.662 60.440 61.300 -0.330 0.000 1.062 198 I CB 3.222 40.764 38.000 -0.762 0.000 1.238 198 I HN -0.197 nan 8.210 nan 0.000 0.426 199 L N 6.276 127.424 121.223 -0.126 0.000 2.325 199 L HA 0.563 4.902 4.340 -0.003 0.000 0.284 199 L C 0.330 177.123 176.870 -0.127 0.000 1.089 199 L CA 0.027 54.809 54.840 -0.096 0.000 0.836 199 L CB 0.289 42.266 42.059 -0.137 0.000 1.184 199 L HN 0.761 nan 8.230 nan 0.000 0.444 200 G N 2.616 111.346 108.800 -0.115 0.000 2.388 200 G HA2 0.545 4.503 3.960 -0.003 0.000 0.330 200 G HA3 0.545 4.503 3.960 -0.003 0.000 0.330 200 G C -0.958 173.869 174.900 -0.122 0.000 1.142 200 G CA -0.258 44.782 45.100 -0.099 0.000 0.908 200 G HN 0.521 nan 8.290 nan 0.000 0.473 201 T N -0.319 114.122 114.554 -0.189 0.000 2.843 201 T HA 0.558 4.906 4.350 -0.003 0.000 0.302 201 T C -0.841 173.741 174.700 -0.197 0.000 1.232 201 T CA -0.636 61.298 62.100 -0.276 0.000 1.009 201 T CB 1.101 69.672 68.868 -0.495 0.000 1.254 201 T HN 0.602 nan 8.240 nan 0.000 0.504 202 H N 0.869 119.734 119.070 -0.342 0.000 2.630 202 H HA 0.595 5.149 4.556 -0.002 0.000 0.343 202 H C -0.069 174.957 175.328 -0.503 0.000 1.232 202 H CA -1.082 54.711 56.048 -0.425 0.000 1.294 202 H CB 1.445 31.086 29.762 -0.201 0.000 1.746 202 H HN 0.237 nan 8.280 nan 0.000 0.593 203 L N 1.725 122.651 121.223 -0.495 0.000 3.347 203 L HA 0.176 4.515 4.340 -0.003 0.000 0.306 203 L C -0.965 175.716 176.870 -0.316 0.000 1.301 203 L CA -0.242 54.352 54.840 -0.410 0.000 0.985 203 L CB 0.130 41.914 42.059 -0.458 0.000 1.400 203 L HN 0.524 nan 8.230 nan 0.000 0.601 204 Y N 0.780 120.954 120.300 -0.210 0.000 2.637 204 Y HA 0.329 4.877 4.550 -0.003 0.000 0.350 204 Y C 1.540 177.362 175.900 -0.130 0.000 1.069 204 Y CA 0.769 58.754 58.100 -0.192 0.000 1.397 204 Y CB 0.450 38.795 38.460 -0.191 0.000 1.163 204 Y HN 0.382 nan 8.280 nan 0.000 0.527 205 G N 2.092 110.950 108.800 0.096 0.000 2.176 205 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.253 205 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.253 205 G C 0.166 175.113 174.900 0.077 0.000 0.979 205 G CA 0.086 45.242 45.100 0.094 0.000 0.641 205 G HN 0.553 nan 8.290 nan 0.000 0.530 206 T N 2.710 117.316 114.554 0.086 0.000 2.779 206 T HA 0.492 4.840 4.350 -0.003 0.000 0.296 206 T C 0.389 175.265 174.700 0.293 0.000 0.938 206 T CA -0.091 62.101 62.100 0.155 0.000 1.119 206 T CB 1.456 70.413 68.868 0.148 0.000 0.891 206 T HN 0.292 nan 8.240 nan 0.000 0.526 207 Q N 2.149 122.064 119.800 0.191 0.000 2.260 207 Q HA 0.279 4.618 4.340 -0.003 0.000 0.238 207 Q C 1.557 177.557 176.000 0.001 0.000 0.948 207 Q CA -0.546 55.313 55.803 0.093 0.000 0.895 207 Q CB 0.911 29.678 28.738 0.048 0.000 1.218 207 Q HN 0.402 nan 8.270 nan 0.000 0.470 208 V N 1.196 120.931 119.914 -0.299 0.000 2.469 208 V HA -0.246 3.873 4.120 -0.003 0.000 0.251 208 V C 1.904 177.873 176.094 -0.208 0.000 1.064 208 V CA 2.034 63.951 62.300 -0.638 0.000 1.066 208 V CB -0.421 31.062 31.823 -0.567 0.000 0.667 208 V HN 0.684 nan 8.190 nan 0.000 0.461 209 S N -0.638 115.022 115.700 -0.067 0.000 2.442 209 S HA -0.209 4.260 4.470 -0.003 0.000 0.236 209 S C 1.761 176.394 174.600 0.055 0.000 1.007 209 S CA 1.046 59.246 58.200 0.001 0.000 0.965 209 S CB -0.224 62.978 63.200 0.003 0.000 0.773 209 S HN 0.597 nan 8.310 nan 0.000 0.504 210 Q N -0.591 119.279 119.800 0.116 0.000 2.280 210 Q HA 0.343 4.681 4.340 -0.003 0.000 0.201 210 Q C 0.798 176.951 176.000 0.256 0.000 0.890 210 Q CA 0.093 55.964 55.803 0.113 0.000 0.947 210 Q CB -0.147 28.628 28.738 0.063 0.000 1.081 210 Q HN 0.395 nan 8.270 nan 0.000 0.502 211 F N 0.470 120.459 119.950 0.064 0.000 2.206 211 F HA 0.096 4.622 4.527 -0.003 0.000 0.298 211 F C -1.132 174.746 175.800 0.130 0.000 1.090 211 F CA -0.627 57.483 58.000 0.183 0.000 1.323 211 F CB -1.304 37.774 39.000 0.130 0.000 1.028 211 F HN -0.031 nan 8.300 nan 0.000 0.492 212 P HA -0.026 nan 4.420 nan 0.000 0.274 212 P C -1.070 176.299 177.300 0.114 0.000 1.237 212 P CA 0.342 63.527 63.100 0.141 0.000 0.793 212 P CB 0.394 32.156 31.700 0.103 0.000 0.977 213 Y N 2.940 123.228 120.300 -0.021 0.000 2.541 213 Y HA 0.311 4.860 4.550 -0.003 0.000 0.350 213 Y C -2.235 173.689 175.900 0.039 0.000 1.075 213 Y CA -3.155 54.914 58.100 -0.052 0.000 1.302 213 Y CB 0.495 38.901 38.460 -0.089 0.000 1.094 213 Y HN 0.301 nan 8.280 nan 0.000 0.579 214 P HA -0.194 nan 4.420 nan 0.000 0.216 214 P C 1.771 179.053 177.300 -0.030 0.000 1.150 214 P CA 1.161 64.304 63.100 0.072 0.000 0.843 214 P CB 0.453 32.195 31.700 0.070 0.000 0.787 215 L N -1.880 119.294 121.223 -0.082 0.000 2.141 215 L HA -0.081 4.257 4.340 -0.003 0.000 0.209 215 L C 2.132 178.778 176.870 -0.373 0.000 1.094 215 L CA 1.566 56.278 54.840 -0.213 0.000 0.763 215 L CB -1.232 40.739 42.059 -0.146 0.000 0.908 215 L HN -0.127 nan 8.230 nan 0.000 0.437 216 F N 0.090 119.556 119.950 -0.808 0.000 2.186 216 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 216 F C 2.254 177.904 175.800 -0.250 0.000 1.090 216 F CA 1.440 59.114 58.000 -0.544 0.000 1.307 216 F CB -0.180 38.486 39.000 -0.555 0.000 1.019 216 F HN -0.029 nan 8.300 nan 0.000 0.489 217 K N 0.247 120.559 120.400 -0.147 0.000 2.152 217 K HA -0.245 4.073 4.320 -0.003 0.000 0.206 217 K C 2.079 178.554 176.600 -0.209 0.000 1.048 217 K CA 1.553 57.748 56.287 -0.154 0.000 0.933 217 K CB -0.602 31.876 32.500 -0.037 0.000 0.721 217 K HN 0.490 nan 8.250 nan 0.000 0.447 218 Q N 0.829 120.513 119.800 -0.193 0.000 2.062 218 Q HA -0.069 4.269 4.340 -0.003 0.000 0.196 218 Q C 1.393 177.273 176.000 -0.199 0.000 0.967 218 Q CA 1.164 56.872 55.803 -0.158 0.000 0.832 218 Q CB 0.327 28.996 28.738 -0.114 0.000 0.899 218 Q HN 0.142 nan 8.270 nan 0.000 0.442 219 K N -1.073 119.171 120.400 -0.259 0.000 2.354 219 K HA 0.143 4.462 4.320 -0.003 0.000 0.194 219 K C 1.421 177.824 176.600 -0.329 0.000 1.038 219 K CA 0.595 56.740 56.287 -0.237 0.000 1.052 219 K CB 0.699 33.095 32.500 -0.174 0.000 0.861 219 K HN 0.170 nan 8.250 nan 0.000 0.535 220 G N 1.639 110.081 108.800 -0.596 0.000 3.181 220 G HA2 0.158 4.117 3.960 -0.003 0.000 0.219 220 G HA3 0.158 4.117 3.960 -0.003 0.000 0.219 220 G C 0.444 175.021 174.900 -0.538 0.000 1.182 220 G CA -0.166 44.430 45.100 -0.840 0.000 0.791 220 G HN 0.219 nan 8.290 nan 0.000 0.537 221 A N -0.326 122.296 122.820 -0.330 0.000 2.567 221 A HA 0.458 4.776 4.320 -0.003 0.000 0.240 221 A C 1.749 179.253 177.584 -0.134 0.000 1.053 221 A CA 1.055 52.974 52.037 -0.197 0.000 0.755 221 A CB -0.226 18.692 19.000 -0.138 0.000 0.978 221 A HN 1.665 nan 8.150 nan 0.000 0.507 222 G N 1.451 110.201 108.800 -0.082 0.000 2.176 222 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.253 222 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.253 222 G C 0.186 175.075 174.900 -0.018 0.000 0.979 222 G CA 0.639 45.713 45.100 -0.043 0.000 0.641 222 G HN 0.792 nan 8.290 nan 0.000 0.530 223 K N 0.572 120.968 120.400 -0.005 0.000 2.221 223 K HA 0.659 4.977 4.320 -0.003 0.000 0.243 223 K C -0.775 175.937 176.600 0.186 0.000 0.968 223 K CA -0.851 55.483 56.287 0.078 0.000 0.846 223 K CB 1.492 34.078 32.500 0.142 0.000 1.141 223 K HN 0.114 nan 8.250 nan 0.000 0.434 224 D N 0.468 120.953 120.400 0.141 0.000 2.277 224 D HA 0.429 5.068 4.640 -0.003 0.000 0.250 224 D C -1.040 175.344 176.300 0.139 0.000 1.032 224 D CA -0.468 53.638 54.000 0.178 0.000 0.947 224 D CB 0.959 41.821 40.800 0.103 0.000 1.159 224 D HN 0.105 nan 8.370 nan 0.000 0.460 225 L N 2.739 124.080 121.223 0.197 0.000 2.372 225 L HA 0.540 4.879 4.340 -0.003 0.000 0.274 225 L C -2.058 175.041 176.870 0.381 0.000 0.988 225 L CA -0.454 54.381 54.840 -0.009 0.000 0.833 225 L CB 0.732 42.560 42.059 -0.385 0.000 1.236 225 L HN 0.304 nan 8.230 nan 0.000 0.410 226 W N 5.780 127.053 121.300 -0.046 0.000 2.736 226 W HA 0.556 5.215 4.660 -0.002 0.000 0.335 226 W C -0.380 175.988 176.519 -0.252 0.000 1.059 226 W CA -1.113 56.164 57.345 -0.113 0.000 1.226 226 W CB 1.886 31.178 29.460 -0.280 0.000 1.416 226 W HN 0.244 nan 8.180 nan 0.000 0.505 227 M N 3.664 123.058 119.600 -0.345 0.000 2.055 227 M HA 0.151 4.629 4.480 -0.003 0.000 0.347 227 M C 0.865 176.901 176.300 -0.441 0.000 1.123 227 M CA -0.005 54.830 55.300 -0.775 0.000 1.035 227 M CB 0.460 32.243 32.600 -1.362 0.000 1.484 227 M HN 0.649 nan 8.290 nan 0.000 0.428 228 T N 0.694 115.129 114.554 -0.198 0.000 3.060 228 T HA 0.295 4.643 4.350 -0.003 0.000 0.249 228 T C 0.367 175.028 174.700 -0.065 0.000 1.079 228 T CA -0.020 62.120 62.100 0.066 0.000 1.013 228 T CB 0.503 69.555 68.868 0.307 0.000 0.975 228 T HN 0.712 nan 8.240 nan 0.000 0.518 229 E N -0.346 119.578 120.200 -0.461 0.000 2.451 229 E HA 0.525 4.873 4.350 -0.003 0.000 0.295 229 E C -2.295 173.803 176.600 -0.838 0.000 0.966 229 E CA -0.567 55.460 56.400 -0.622 0.000 0.808 229 E CB 2.493 31.617 29.700 -0.959 0.000 1.242 229 E HN 0.054 nan 8.360 nan 0.000 0.412 230 V N 3.834 123.287 119.914 -0.768 0.000 3.264 230 V HA 0.581 4.699 4.120 -0.003 0.000 0.294 230 V C -2.062 173.462 176.094 -0.951 0.000 1.429 230 V CA -0.619 61.000 62.300 -1.135 0.000 1.053 230 V CB 2.083 33.316 31.823 -0.985 0.000 1.128 230 V HN 0.645 nan 8.190 nan 0.000 0.452 231 Y N 2.741 122.565 120.300 -0.793 0.000 2.536 231 Y HA 0.919 5.468 4.550 -0.002 0.000 0.347 231 Y C -1.303 174.340 175.900 -0.429 0.000 1.000 231 Y CA -1.962 55.481 58.100 -1.095 0.000 1.051 231 Y CB 1.519 39.647 38.460 -0.555 0.000 1.259 231 Y HN 0.721 nan 8.280 nan 0.000 0.468 232 Y N 2.883 123.107 120.300 -0.127 0.000 2.521 232 Y HA 0.392 4.941 4.550 -0.003 0.000 0.328 232 Y C -2.550 173.508 175.900 0.263 0.000 1.151 232 Y CA -2.115 55.969 58.100 -0.027 0.000 1.054 232 Y CB 2.809 40.992 38.460 -0.462 0.000 1.338 232 Y HN 0.473 nan 8.280 nan 0.000 0.453 233 P HA 0.108 nan 4.420 nan 0.000 0.245 233 P C -1.156 175.930 177.300 -0.355 0.000 1.206 233 P CA 0.923 63.420 63.100 -1.005 0.000 0.781 233 P CB 0.441 31.703 31.700 -0.730 0.000 0.994 234 N N -1.738 116.946 118.700 -0.027 0.000 3.179 234 N HA 0.189 4.928 4.740 -0.003 0.000 0.250 234 N C -0.520 174.929 175.510 -0.102 0.000 1.507 234 N CA -0.670 52.399 53.050 0.031 0.000 0.883 234 N CB -0.044 38.416 38.487 -0.045 0.000 1.435 234 N HN -0.249 nan 8.380 nan 0.000 0.532 235 S N -2.025 113.379 115.700 -0.493 0.000 2.562 235 S HA 0.277 4.745 4.470 -0.003 0.000 0.246 235 S C -0.805 173.457 174.600 -0.563 0.000 1.056 235 S CA -0.693 56.809 58.200 -1.164 0.000 1.042 235 S CB -0.820 61.160 63.200 -2.032 0.000 0.822 235 S HN 0.494 nan 8.310 nan 0.000 0.465 236 D N 3.253 123.542 120.400 -0.186 0.000 2.472 236 D HA 0.107 4.745 4.640 -0.003 0.000 0.237 236 D C 0.181 176.517 176.300 0.058 0.000 1.141 236 D CA 0.776 54.747 54.000 -0.048 0.000 0.875 236 D CB 0.606 41.407 40.800 0.001 0.000 1.192 236 D HN 0.183 nan 8.370 nan 0.000 0.450 237 T N 2.565 117.157 114.554 0.064 0.000 2.902 237 T HA -0.020 4.329 4.350 -0.003 0.000 0.301 237 T C 1.022 175.789 174.700 0.112 0.000 1.012 237 T CA 0.080 62.248 62.100 0.115 0.000 1.151 237 T CB 0.006 68.920 68.868 0.077 0.000 0.946 237 T HN 0.503 nan 8.240 nan 0.000 0.542 238 N N 1.521 120.300 118.700 0.133 0.000 2.735 238 N HA -0.216 4.522 4.740 -0.003 0.000 0.248 238 N C 1.064 176.642 175.510 0.114 0.000 1.083 238 N CA 0.969 54.083 53.050 0.106 0.000 0.703 238 N CB -1.131 37.401 38.487 0.075 0.000 1.005 238 N HN 0.662 nan 8.380 nan 0.000 0.550 239 S N -2.586 113.203 115.700 0.149 0.000 2.548 239 S HA 0.352 4.820 4.470 -0.003 0.000 0.215 239 S C 1.900 176.596 174.600 0.160 0.000 0.976 239 S CA 0.305 58.591 58.200 0.144 0.000 0.908 239 S CB 0.261 63.550 63.200 0.148 0.000 0.781 239 S HN 0.522 nan 8.310 nan 0.000 0.519 240 A N 1.802 124.718 122.820 0.160 0.000 2.067 240 A HA 0.016 4.334 4.320 -0.003 0.000 0.219 240 A C 1.540 179.211 177.584 0.145 0.000 1.158 240 A CA 1.289 53.412 52.037 0.143 0.000 0.661 240 A CB -0.335 18.716 19.000 0.085 0.000 0.801 240 A HN 0.431 nan 8.150 nan 0.000 0.452 241 D N -0.579 119.909 120.400 0.146 0.000 2.363 241 D HA 0.103 4.741 4.640 -0.003 0.000 0.214 241 D C 0.192 176.627 176.300 0.224 0.000 1.093 241 D CA -0.008 54.102 54.000 0.183 0.000 0.837 241 D CB 0.047 40.929 40.800 0.137 0.000 0.948 241 D HN 0.367 nan 8.370 nan 0.000 0.507 242 R N 0.535 121.150 120.500 0.191 0.000 2.522 242 R HA 0.103 4.442 4.340 -0.003 0.000 0.284 242 R C -0.133 176.316 176.300 0.248 0.000 1.032 242 R CA 0.206 56.418 56.100 0.185 0.000 1.049 242 R CB 0.966 31.337 30.300 0.118 0.000 0.956 242 R HN 0.115 nan 8.270 nan 0.000 0.422 243 W N 5.488 126.825 121.300 0.062 0.000 2.739 243 W HA 0.279 4.938 4.660 -0.002 0.000 0.331 243 W C -1.880 174.671 176.519 0.054 0.000 1.049 243 W CA -2.148 55.233 57.345 0.061 0.000 1.234 243 W CB 1.931 31.423 29.460 0.054 0.000 1.404 243 W HN 0.525 nan 8.180 nan 0.000 0.477 244 P HA 0.007 nan 4.420 nan 0.000 0.257 244 P C 0.836 177.798 177.300 -0.563 0.000 1.281 244 P CA 0.508 63.120 63.100 -0.813 0.000 0.826 244 P CB 0.143 31.581 31.700 -0.436 0.000 1.237 245 E N 1.376 121.430 120.200 -0.244 0.000 2.130 245 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 245 E C 1.785 178.295 176.600 -0.150 0.000 0.998 245 E CA 1.328 57.647 56.400 -0.135 0.000 0.806 245 E CB -0.264 29.418 29.700 -0.031 0.000 0.738 245 E HN 0.252 nan 8.360 nan 0.000 0.459 246 A N 0.758 123.457 122.820 -0.202 0.000 2.070 246 A HA -0.125 4.194 4.320 -0.003 0.000 0.220 246 A C 2.107 179.589 177.584 -0.171 0.000 1.159 246 A CA 0.842 52.823 52.037 -0.094 0.000 0.656 246 A CB -0.505 18.535 19.000 0.067 0.000 0.800 246 A HN 0.323 nan 8.150 nan 0.000 0.453 247 L N -0.465 120.494 121.223 -0.439 0.000 2.353 247 L HA -0.171 4.168 4.340 -0.003 0.000 0.220 247 L C 1.520 178.372 176.870 -0.031 0.000 1.133 247 L CA 0.857 55.541 54.840 -0.260 0.000 0.798 247 L CB -0.506 41.341 42.059 -0.354 0.000 0.922 247 L HN 0.258 nan 8.230 nan 0.000 0.445 248 D N -0.487 119.923 120.400 0.017 0.000 2.218 248 D HA -0.144 4.494 4.640 -0.003 0.000 0.204 248 D C 2.261 178.752 176.300 0.318 0.000 0.976 248 D CA 0.900 55.007 54.000 0.180 0.000 0.853 248 D CB -0.043 40.870 40.800 0.188 0.000 0.939 248 D HN 0.120 nan 8.370 nan 0.000 0.481 249 V N 1.085 121.164 119.914 0.274 0.000 2.270 249 V HA -0.232 3.887 4.120 -0.003 0.000 0.245 249 V C 2.622 178.851 176.094 0.225 0.000 1.043 249 V CA 1.978 64.480 62.300 0.337 0.000 1.014 249 V CB -0.761 31.228 31.823 0.276 0.000 0.645 249 V HN 0.292 nan 8.190 nan 0.000 0.447 250 S N -0.231 115.589 115.700 0.200 0.000 2.382 250 S HA -0.338 4.130 4.470 -0.003 0.000 0.228 250 S C 2.001 176.735 174.600 0.224 0.000 1.027 250 S CA 1.908 60.276 58.200 0.281 0.000 0.991 250 S CB -0.568 62.828 63.200 0.326 0.000 0.823 250 S HN 0.673 nan 8.310 nan 0.000 0.469 251 Q N 0.453 120.328 119.800 0.124 0.000 2.124 251 Q HA -0.231 4.107 4.340 -0.003 0.000 0.202 251 Q C 2.264 178.276 176.000 0.020 0.000 0.977 251 Q CA 1.458 57.249 55.803 -0.020 0.000 0.850 251 Q CB -0.366 28.271 28.738 -0.169 0.000 0.901 251 Q HN 0.831 nan 8.270 nan 0.000 0.429 252 H N 0.089 119.130 119.070 -0.047 0.000 2.353 252 H HA -0.101 4.453 4.556 -0.003 0.000 0.300 252 H C 2.031 177.315 175.328 -0.072 0.000 1.090 252 H CA 1.645 57.621 56.048 -0.120 0.000 1.327 252 H CB 0.092 29.721 29.762 -0.222 0.000 1.383 252 H HN 0.312 nan 8.280 nan 0.000 0.508 253 I N -0.169 120.261 120.570 -0.233 0.000 2.252 253 I HA -0.272 3.896 4.170 -0.003 0.000 0.245 253 I C 2.648 178.548 176.117 -0.360 0.000 1.102 253 I CA 1.379 62.278 61.300 -0.667 0.000 1.385 253 I CB -0.491 36.776 38.000 -1.222 0.000 1.064 253 I HN 0.314 nan 8.210 nan 0.000 0.414 254 H N 1.723 120.684 119.070 -0.183 0.000 2.289 254 H HA -0.222 4.332 4.556 -0.003 0.000 0.296 254 H C 2.097 177.462 175.328 0.061 0.000 1.091 254 H CA 2.321 58.425 56.048 0.093 0.000 1.274 254 H CB -0.036 29.835 29.762 0.182 0.000 1.364 254 H HN 0.207 nan 8.280 nan 0.000 0.490 255 N N 0.304 119.022 118.700 0.031 0.000 2.120 255 N HA -0.125 4.613 4.740 -0.003 0.000 0.188 255 N C 2.058 177.702 175.510 0.223 0.000 1.024 255 N CA 1.239 54.284 53.050 -0.008 0.000 0.852 255 N CB -0.691 37.687 38.487 -0.181 0.000 1.003 255 N HN 0.572 nan 8.380 nan 0.000 0.424 256 A N 1.493 124.464 122.820 0.250 0.000 1.883 256 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 256 A C 2.232 180.013 177.584 0.329 0.000 1.186 256 A CA 1.409 53.658 52.037 0.353 0.000 0.624 256 A CB -0.348 18.764 19.000 0.187 0.000 0.822 256 A HN 0.119 nan 8.150 nan 0.000 0.444 257 M N -0.736 118.959 119.600 0.159 0.000 2.132 257 M HA -0.066 4.413 4.480 -0.003 0.000 0.263 257 M C 2.119 178.476 176.300 0.095 0.000 1.065 257 M CA 1.386 56.789 55.300 0.173 0.000 1.122 257 M CB -1.162 31.597 32.600 0.265 0.000 1.365 257 M HN 0.256 nan 8.290 nan 0.000 0.411 258 V N -0.459 119.442 119.914 -0.022 0.000 2.575 258 V HA -0.060 4.058 4.120 -0.003 0.000 0.242 258 V C 2.196 178.293 176.094 0.006 0.000 1.045 258 V CA 1.041 63.301 62.300 -0.067 0.000 1.065 258 V CB -0.283 31.383 31.823 -0.262 0.000 0.717 258 V HN 0.339 nan 8.190 nan 0.000 0.467 259 E N 0.690 120.924 120.200 0.057 0.000 2.216 259 E HA 0.066 4.415 4.350 -0.003 0.000 0.192 259 E C 2.131 178.843 176.600 0.187 0.000 0.973 259 E CA 1.106 57.574 56.400 0.113 0.000 0.851 259 E CB -0.003 29.745 29.700 0.079 0.000 0.804 259 E HN 0.562 nan 8.360 nan 0.000 0.477 260 G N 0.888 109.825 108.800 0.227 0.000 2.796 260 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.210 260 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.210 260 G C 0.119 174.787 174.900 -0.386 0.000 1.146 260 G CA -0.009 45.055 45.100 -0.059 0.000 0.779 260 G HN -0.004 nan 8.290 nan 0.000 0.535 261 D N -0.566 119.762 120.400 -0.120 0.000 2.811 261 D HA -0.153 4.485 4.640 -0.003 0.000 0.231 261 D C -0.202 176.002 176.300 -0.160 0.000 1.157 261 D CA 0.701 54.647 54.000 -0.091 0.000 0.716 261 D CB -1.518 39.255 40.800 -0.045 0.000 1.077 261 D HN 0.293 nan 8.370 nan 0.000 0.428 262 F N 0.472 120.417 119.950 -0.008 0.000 2.518 262 F HA 0.082 4.608 4.527 -0.002 0.000 0.359 262 F C 2.183 177.943 175.800 -0.068 0.000 1.118 262 F CA 0.357 58.313 58.000 -0.073 0.000 1.287 262 F CB 0.475 39.385 39.000 -0.150 0.000 1.132 262 F HN -0.134 nan 8.300 nan 0.000 0.587 263 Q N 1.652 121.517 119.800 0.107 0.000 2.356 263 Q HA 0.414 4.753 4.340 -0.003 0.000 0.205 263 Q C -0.132 175.613 176.000 -0.425 0.000 0.901 263 Q CA 0.113 55.880 55.803 -0.059 0.000 0.938 263 Q CB 0.635 29.422 28.738 0.082 0.000 1.081 263 Q HN 0.617 nan 8.270 nan 0.000 0.517 264 A N 0.490 122.991 122.820 -0.532 0.000 2.549 264 A HA 0.599 4.918 4.320 -0.003 0.000 0.297 264 A C -2.205 175.078 177.584 -0.501 0.000 1.061 264 A CA -0.503 51.036 52.037 -0.830 0.000 0.690 264 A CB 1.103 19.228 19.000 -1.458 0.000 1.287 264 A HN 0.228 nan 8.150 nan 0.000 0.402 265 Y N 1.821 121.762 120.300 -0.598 0.000 2.327 265 Y HA 0.564 5.112 4.550 -0.003 0.000 0.325 265 Y C -1.389 174.386 175.900 -0.207 0.000 0.999 265 Y CA -0.566 57.336 58.100 -0.332 0.000 1.195 265 Y CB 1.795 40.171 38.460 -0.141 0.000 1.132 265 Y HN 0.521 nan 8.280 nan 0.000 0.455 266 V N 6.859 126.593 119.914 -0.299 0.000 2.378 266 V HA 0.150 4.268 4.120 -0.003 0.000 0.288 266 V C -0.189 175.863 176.094 -0.070 0.000 1.016 266 V CA -0.951 61.295 62.300 -0.090 0.000 0.840 266 V CB 0.993 32.855 31.823 0.064 0.000 0.994 266 V HN 0.829 nan 8.190 nan 0.000 0.431 267 W N 4.552 125.802 121.300 -0.083 0.000 2.049 267 W HA 0.163 4.821 4.660 -0.002 0.000 0.356 267 W C 0.730 177.360 176.519 0.187 0.000 1.323 267 W CA -0.315 57.068 57.345 0.063 0.000 1.336 267 W CB 0.772 30.328 29.460 0.159 0.000 1.176 267 W HN 0.686 nan 8.180 nan 0.000 0.623 268 W N 1.698 122.875 121.300 -0.205 0.000 1.625 268 W HA -0.039 4.620 4.660 -0.002 0.000 0.529 268 W C -0.258 176.461 176.519 0.334 0.000 2.068 268 W CA -0.261 57.069 57.345 -0.024 0.000 2.305 268 W CB -0.613 28.792 29.460 -0.092 0.000 2.192 268 W HN 0.108 nan 8.180 nan 0.000 0.835 269 Y N 1.823 121.938 120.300 -0.309 0.000 2.805 269 Y HA -0.138 4.411 4.550 -0.002 0.000 0.331 269 Y C 1.367 177.324 175.900 0.094 0.000 1.241 269 Y CA 0.533 58.468 58.100 -0.274 0.000 1.546 269 Y CB -0.365 37.867 38.460 -0.379 0.000 1.248 269 Y HN 0.137 nan 8.280 nan 0.000 0.559 270 I N 1.456 122.158 120.570 0.220 0.000 2.208 270 I HA -0.220 3.949 4.170 -0.003 0.000 0.245 270 I C 1.453 177.578 176.117 0.014 0.000 1.097 270 I CA 1.366 62.763 61.300 0.161 0.000 1.363 270 I CB -0.054 38.012 38.000 0.110 0.000 1.051 270 I HN 0.429 nan 8.210 nan 0.000 0.413 271 R N 1.281 121.760 120.500 -0.035 0.000 2.288 271 R HA 0.543 4.882 4.340 -0.003 0.000 0.326 271 R C -1.074 175.155 176.300 -0.118 0.000 0.959 271 R CA -0.419 55.619 56.100 -0.104 0.000 0.834 271 R CB 0.935 31.160 30.300 -0.124 0.000 1.157 271 R HN 0.029 nan 8.270 nan 0.000 0.470 272 R N 0.395 120.810 120.500 -0.142 0.000 2.753 272 R HA 0.017 4.356 4.340 -0.003 0.000 0.272 272 R C 0.327 176.514 176.300 -0.188 0.000 1.034 272 R CA -0.021 55.962 56.100 -0.195 0.000 0.869 272 R CB 1.085 31.174 30.300 -0.351 0.000 1.264 272 R HN 0.610 nan 8.270 nan 0.000 0.481 273 S N 0.634 116.285 115.700 -0.082 0.000 2.507 273 S HA -0.126 4.343 4.470 -0.003 0.000 0.235 273 S C 1.033 175.699 174.600 0.110 0.000 0.988 273 S CA 1.374 59.591 58.200 0.029 0.000 0.944 273 S CB -0.316 62.940 63.200 0.093 0.000 0.762 273 S HN 0.662 nan 8.310 nan 0.000 0.526 274 Y N -0.689 119.696 120.300 0.142 0.000 2.584 274 Y HA 0.750 5.299 4.550 -0.002 0.000 0.254 274 Y C 0.773 176.861 175.900 0.313 0.000 1.177 274 Y CA -1.104 57.110 58.100 0.190 0.000 1.216 274 Y CB -0.419 38.131 38.460 0.150 0.000 1.172 274 Y HN 0.199 nan 8.280 nan 0.000 0.529 275 G N 1.134 109.892 108.800 -0.070 0.000 2.753 275 G HA2 0.398 4.357 3.960 -0.003 0.000 0.285 275 G HA3 0.398 4.357 3.960 -0.003 0.000 0.285 275 G C -1.950 172.790 174.900 -0.266 0.000 1.344 275 G CA -1.824 43.233 45.100 -0.071 0.000 1.050 275 G HN -0.088 nan 8.290 nan 0.000 0.532 276 P HA 0.046 nan 4.420 nan 0.000 0.227 276 P C 0.491 177.608 177.300 -0.305 0.000 1.161 276 P CA 0.830 63.713 63.100 -0.363 0.000 0.788 276 P CB 0.441 31.981 31.700 -0.266 0.000 0.822 277 M N 0.027 119.476 119.600 -0.252 0.000 2.243 277 M HA 0.314 4.793 4.480 -0.003 0.000 0.324 277 M C -0.412 175.788 176.300 -0.166 0.000 1.031 277 M CA -0.748 54.408 55.300 -0.240 0.000 0.949 277 M CB 2.136 34.582 32.600 -0.256 0.000 1.615 277 M HN -0.321 nan 8.290 nan 0.000 0.430 278 K N 2.221 122.538 120.400 -0.138 0.000 2.120 278 K HA 0.139 4.458 4.320 -0.003 0.000 0.245 278 K C 0.601 177.149 176.600 -0.088 0.000 1.024 278 K CA -0.636 55.597 56.287 -0.090 0.000 0.906 278 K CB 0.611 33.075 32.500 -0.059 0.000 1.051 278 K HN 0.639 nan 8.250 nan 0.000 0.491 279 E N 1.463 121.624 120.200 -0.064 0.000 2.265 279 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 279 E C 0.992 177.557 176.600 -0.058 0.000 0.996 279 E CA 1.210 57.573 56.400 -0.061 0.000 0.832 279 E CB -0.108 29.566 29.700 -0.043 0.000 0.756 279 E HN 0.589 nan 8.360 nan 0.000 0.491 280 D N -0.660 119.708 120.400 -0.052 0.000 2.349 280 D HA 0.014 4.653 4.640 -0.003 0.000 0.224 280 D C 1.292 177.554 176.300 -0.064 0.000 1.029 280 D CA 0.773 54.744 54.000 -0.048 0.000 0.879 280 D CB -0.089 40.690 40.800 -0.034 0.000 0.906 280 D HN 0.157 nan 8.370 nan 0.000 0.528 281 G N -0.026 108.721 108.800 -0.087 0.000 2.179 281 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.260 281 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.260 281 G C 0.487 175.308 174.900 -0.132 0.000 0.977 281 G CA 0.669 45.701 45.100 -0.113 0.000 0.641 281 G HN 0.822 nan 8.290 nan 0.000 0.533 282 T N -0.988 113.498 114.554 -0.113 0.000 2.902 282 T HA 0.722 5.071 4.350 -0.003 0.000 0.280 282 T C 0.659 175.254 174.700 -0.175 0.000 0.992 282 T CA -0.796 61.234 62.100 -0.118 0.000 1.015 282 T CB 1.890 70.723 68.868 -0.058 0.000 1.044 282 T HN 0.480 nan 8.240 nan 0.000 0.520 283 I N 2.809 123.236 120.570 -0.239 0.000 2.529 283 I HA 0.240 4.408 4.170 -0.003 0.000 0.284 283 I C 1.265 177.197 176.117 -0.308 0.000 1.082 283 I CA -0.462 60.576 61.300 -0.437 0.000 1.406 283 I CB 1.031 38.513 38.000 -0.864 0.000 1.405 283 I HN 0.902 nan 8.210 nan 0.000 0.548 284 S N 6.017 121.564 115.700 -0.254 0.000 2.681 284 S HA 0.330 4.798 4.470 -0.003 0.000 0.270 284 S C 1.009 175.659 174.600 0.082 0.000 1.209 284 S CA -0.781 57.390 58.200 -0.049 0.000 0.988 284 S CB 1.497 64.673 63.200 -0.040 0.000 1.006 284 S HN 0.485 nan 8.310 nan 0.000 0.558 285 K N 0.984 121.534 120.400 0.249 0.000 2.103 285 K HA -0.064 4.254 4.320 -0.003 0.000 0.207 285 K C 2.215 179.013 176.600 0.331 0.000 1.048 285 K CA 1.370 57.913 56.287 0.427 0.000 0.930 285 K CB -0.491 32.329 32.500 0.533 0.000 0.716 285 K HN 0.624 nan 8.250 nan 0.000 0.444 286 R N -0.278 120.320 120.500 0.163 0.000 2.081 286 R HA -0.088 4.250 4.340 -0.003 0.000 0.235 286 R C 2.480 178.754 176.300 -0.043 0.000 1.131 286 R CA 1.296 57.429 56.100 0.055 0.000 0.960 286 R CB -0.586 29.701 30.300 -0.023 0.000 0.856 286 R HN 0.314 nan 8.270 nan 0.000 0.436 287 G N 0.194 108.911 108.800 -0.138 0.000 2.440 287 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.218 287 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.218 287 G C 0.947 175.739 174.900 -0.180 0.000 1.154 287 G CA 0.719 45.670 45.100 -0.248 0.000 0.767 287 G HN 0.265 nan 8.290 nan 0.000 0.552 288 Y N 1.191 121.524 120.300 0.054 0.000 2.224 288 Y HA -0.065 4.483 4.550 -0.004 0.000 0.289 288 Y C 2.835 178.898 175.900 0.272 0.000 1.146 288 Y CA 1.015 59.192 58.100 0.129 0.000 1.182 288 Y CB -0.349 38.207 38.460 0.160 0.000 0.983 288 Y HN 0.172 nan 8.280 nan 0.000 0.524 289 N N -0.207 118.726 118.700 0.388 0.000 2.104 289 N HA -0.196 4.542 4.740 -0.003 0.000 0.190 289 N C 1.794 177.492 175.510 0.313 0.000 1.024 289 N CA 1.716 54.968 53.050 0.338 0.000 0.853 289 N CB -0.299 38.330 38.487 0.237 0.000 1.008 289 N HN 0.397 nan 8.380 nan 0.000 0.424 290 M N 0.655 120.372 119.600 0.195 0.000 2.117 290 M HA -0.093 4.385 4.480 -0.003 0.000 0.262 290 M C 2.393 178.795 176.300 0.170 0.000 1.065 290 M CA 1.136 56.538 55.300 0.169 0.000 1.114 290 M CB -0.320 32.384 32.600 0.172 0.000 1.361 290 M HN 0.119 nan 8.290 nan 0.000 0.408 291 A N -0.497 122.402 122.820 0.132 0.000 1.978 291 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 291 A C 1.792 179.394 177.584 0.030 0.000 1.170 291 A CA 1.440 53.490 52.037 0.022 0.000 0.636 291 A CB -1.214 17.758 19.000 -0.046 0.000 0.810 291 A HN 0.500 nan 8.150 nan 0.000 0.448 292 H N -2.057 117.080 119.070 0.111 0.000 2.460 292 H HA -0.151 4.403 4.556 -0.003 0.000 0.297 292 H C 1.569 176.767 175.328 -0.217 0.000 1.103 292 H CA 1.924 57.977 56.048 0.008 0.000 1.292 292 H CB -0.099 29.596 29.762 -0.113 0.000 1.376 292 H HN 0.666 nan 8.280 nan 0.000 0.531 293 F N 0.072 119.939 119.950 -0.138 0.000 2.315 293 F HA -0.089 4.436 4.527 -0.003 0.000 0.284 293 F C 2.896 178.307 175.800 -0.647 0.000 1.049 293 F CA 0.789 58.450 58.000 -0.565 0.000 1.323 293 F CB -0.376 37.936 39.000 -1.147 0.000 1.113 293 F HN 0.037 nan 8.300 nan 0.000 0.544 294 S N 0.318 115.799 115.700 -0.365 0.000 2.383 294 S HA -0.158 4.310 4.470 -0.003 0.000 0.227 294 S C 1.742 176.244 174.600 -0.163 0.000 1.026 294 S CA 1.008 59.111 58.200 -0.161 0.000 0.981 294 S CB -0.572 62.729 63.200 0.168 0.000 0.818 294 S HN 0.333 nan 8.310 nan 0.000 0.472 295 K N -0.141 120.064 120.400 -0.326 0.000 2.288 295 K HA 0.136 4.455 4.320 -0.003 0.000 0.201 295 K C 0.944 177.025 176.600 -0.864 0.000 1.048 295 K CA 1.086 56.971 56.287 -0.671 0.000 0.956 295 K CB -0.133 31.744 32.500 -1.038 0.000 0.746 295 K HN 0.487 nan 8.250 nan 0.000 0.461 296 F N -0.655 119.108 119.950 -0.311 0.000 2.619 296 F HA 0.088 4.614 4.527 -0.003 0.000 0.281 296 F C 0.740 176.286 175.800 -0.424 0.000 1.065 296 F CA -0.347 57.463 58.000 -0.317 0.000 1.304 296 F CB 0.445 39.283 39.000 -0.271 0.000 1.059 296 F HN -0.383 nan 8.300 nan 0.000 0.648 297 V N 4.208 123.984 119.914 -0.230 0.000 2.267 297 V HA 0.262 4.380 4.120 -0.003 0.000 0.254 297 V C 0.153 176.033 176.094 -0.356 0.000 1.144 297 V CA -0.611 61.464 62.300 -0.375 0.000 0.992 297 V CB -0.748 30.913 31.823 -0.270 0.000 1.199 297 V HN 0.045 nan 8.190 nan 0.000 0.493 298 R N 4.128 124.115 120.500 -0.854 0.000 2.577 298 R HA 0.402 4.741 4.340 -0.003 0.000 0.269 298 R C -2.520 173.719 176.300 -0.101 0.000 1.084 298 R CA -2.665 53.202 56.100 -0.389 0.000 1.163 298 R CB -0.043 30.056 30.300 -0.334 0.000 1.100 298 R HN 0.244 nan 8.270 nan 0.000 0.547 299 P HA 0.025 nan 4.420 nan 0.000 0.264 299 P C 0.605 178.004 177.300 0.166 0.000 1.193 299 P CA 1.045 64.173 63.100 0.047 0.000 0.763 299 P CB 0.402 32.108 31.700 0.010 0.000 0.810 300 G N 1.432 110.338 108.800 0.177 0.000 2.213 300 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.236 300 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.236 300 G C 0.060 175.132 174.900 0.287 0.000 0.991 300 G CA -0.498 44.728 45.100 0.210 0.000 0.629 300 G HN 0.468 nan 8.290 nan 0.000 0.517 301 Y N -0.283 120.084 120.300 0.112 0.000 2.550 301 Y HA 0.365 4.914 4.550 -0.002 0.000 0.343 301 Y C 0.884 176.898 175.900 0.189 0.000 1.245 301 Y CA 0.101 58.296 58.100 0.159 0.000 1.462 301 Y CB 1.294 39.868 38.460 0.190 0.000 1.340 301 Y HN 0.154 nan 8.280 nan 0.000 0.604 302 V N 5.012 125.112 119.914 0.310 0.000 2.495 302 V HA 0.387 4.505 4.120 -0.003 0.000 0.298 302 V C -0.420 175.857 176.094 0.305 0.000 1.031 302 V CA -1.029 61.428 62.300 0.261 0.000 0.871 302 V CB 1.511 33.422 31.823 0.146 0.000 0.988 302 V HN 0.792 nan 8.190 nan 0.000 0.432 303 R N 5.518 126.200 120.500 0.304 0.000 2.590 303 R HA 0.433 4.772 4.340 -0.003 0.000 0.274 303 R C -0.335 175.965 176.300 -0.000 0.000 1.061 303 R CA 0.071 56.227 56.100 0.093 0.000 1.081 303 R CB 0.483 30.834 30.300 0.087 0.000 0.984 303 R HN 0.796 nan 8.270 nan 0.000 0.448 304 I N -0.729 119.779 120.570 -0.104 0.000 2.892 304 I HA 0.405 4.574 4.170 -0.003 0.000 0.306 304 I C -0.617 175.465 176.117 -0.058 0.000 1.078 304 I CA -1.319 59.956 61.300 -0.042 0.000 1.032 304 I CB 1.765 39.761 38.000 -0.007 0.000 1.229 304 I HN 0.408 nan 8.210 nan 0.000 0.435 305 D N 2.741 123.128 120.400 -0.021 0.000 2.458 305 D HA 0.530 5.169 4.640 -0.003 0.000 0.243 305 D C -0.530 175.766 176.300 -0.006 0.000 1.146 305 D CA 0.736 54.729 54.000 -0.012 0.000 0.877 305 D CB 1.057 41.856 40.800 -0.001 0.000 1.176 305 D HN 0.916 nan 8.370 nan 0.000 0.461 306 A N 2.412 125.235 122.820 0.006 0.000 2.566 306 A HA 0.450 4.768 4.320 -0.003 0.000 0.297 306 A C -0.302 177.308 177.584 0.043 0.000 1.059 306 A CA -0.814 51.240 52.037 0.029 0.000 0.691 306 A CB 1.083 20.114 19.000 0.052 0.000 1.282 306 A HN 0.385 nan 8.150 nan 0.000 0.401 307 T N 2.704 117.273 114.554 0.025 0.000 2.792 307 T HA 0.087 4.436 4.350 -0.003 0.000 0.286 307 T C 1.553 176.295 174.700 0.070 0.000 0.970 307 T CA 0.953 63.063 62.100 0.017 0.000 1.187 307 T CB 0.199 69.042 68.868 -0.041 0.000 0.915 307 T HN 0.725 nan 8.240 nan 0.000 0.529 308 K N 3.270 123.735 120.400 0.109 0.000 2.262 308 K HA 0.022 4.341 4.320 -0.003 0.000 0.200 308 K C 0.883 177.616 176.600 0.221 0.000 1.049 308 K CA 0.692 57.120 56.287 0.234 0.000 0.979 308 K CB 0.423 33.074 32.500 0.252 0.000 0.773 308 K HN 0.550 nan 8.250 nan 0.000 0.474 309 N N 1.069 119.821 118.700 0.087 0.000 2.697 309 N HA 0.149 4.888 4.740 -0.003 0.000 0.253 309 N C -2.159 173.301 175.510 -0.084 0.000 1.604 309 N CA -0.947 52.093 53.050 -0.017 0.000 0.772 309 N CB 1.341 39.870 38.487 0.071 0.000 1.267 309 N HN -0.048 nan 8.380 nan 0.000 0.510 310 P HA 0.080 nan 4.420 nan 0.000 0.225 310 P C -0.392 176.835 177.300 -0.121 0.000 1.156 310 P CA 0.706 63.737 63.100 -0.115 0.000 0.787 310 P CB 0.432 32.039 31.700 -0.155 0.000 0.802 311 N N -1.208 117.402 118.700 -0.150 0.000 2.525 311 N HA 0.371 5.109 4.740 -0.003 0.000 0.270 311 N C -1.052 174.355 175.510 -0.173 0.000 1.321 311 N CA -0.629 52.342 53.050 -0.132 0.000 0.797 311 N CB 2.016 40.436 38.487 -0.112 0.000 1.529 311 N HN -0.150 nan 8.380 nan 0.000 0.491 312 A N 0.959 123.706 122.820 -0.121 0.000 2.561 312 A HA 0.083 4.402 4.320 -0.003 0.000 0.251 312 A C 0.471 177.953 177.584 -0.170 0.000 1.062 312 A CA 0.543 52.509 52.037 -0.118 0.000 0.761 312 A CB -1.100 17.866 19.000 -0.057 0.000 0.986 312 A HN 0.884 nan 8.150 nan 0.000 0.510 313 N N -0.657 117.894 118.700 -0.248 0.000 2.741 313 N HA -0.154 4.585 4.740 -0.003 0.000 0.251 313 N C -0.603 174.611 175.510 -0.493 0.000 1.112 313 N CA 0.891 53.779 53.050 -0.270 0.000 0.750 313 N CB -1.368 37.102 38.487 -0.028 0.000 1.119 313 N HN 0.442 nan 8.380 nan 0.000 0.561 314 V N 1.067 120.567 119.914 -0.691 0.000 2.417 314 V HA 0.512 4.630 4.120 -0.003 0.000 0.291 314 V C -0.492 175.144 176.094 -0.763 0.000 1.024 314 V CA -0.517 61.475 62.300 -0.513 0.000 0.861 314 V CB 0.801 32.482 31.823 -0.238 0.000 0.985 314 V HN 0.093 nan 8.190 nan 0.000 0.436 315 Y N 3.034 123.270 120.300 -0.107 0.000 2.425 315 Y HA 0.762 5.310 4.550 -0.003 0.000 0.344 315 Y C -0.218 175.622 175.900 -0.100 0.000 0.969 315 Y CA -1.040 56.894 58.100 -0.277 0.000 1.052 315 Y CB 2.270 40.299 38.460 -0.718 0.000 1.215 315 Y HN 0.338 nan 8.280 nan 0.000 0.451 316 V N 2.662 122.715 119.914 0.231 0.000 2.638 316 V HA 0.740 4.858 4.120 -0.003 0.000 0.306 316 V C -0.730 175.640 176.094 0.461 0.000 1.052 316 V CA -0.790 61.715 62.300 0.343 0.000 0.885 316 V CB 1.991 33.985 31.823 0.285 0.000 0.999 316 V HN 0.853 nan 8.190 nan 0.000 0.424 317 S N 2.820 118.774 115.700 0.424 0.000 2.627 317 S HA 1.006 5.474 4.470 -0.003 0.000 0.283 317 S C -0.660 174.003 174.600 0.104 0.000 1.127 317 S CA -0.323 58.027 58.200 0.250 0.000 0.863 317 S CB 2.460 65.874 63.200 0.358 0.000 1.121 317 S HN 1.644 nan 8.310 nan 0.000 0.479 318 A N 0.764 123.404 122.820 -0.301 0.000 2.572 318 A HA 0.866 5.185 4.320 -0.003 0.000 0.295 318 A C -2.026 175.160 177.584 -0.664 0.000 1.072 318 A CA -0.809 51.090 52.037 -0.229 0.000 0.691 318 A CB 1.019 20.006 19.000 -0.020 0.000 1.291 318 A HN 0.905 nan 8.150 nan 0.000 0.404 319 Y N 0.070 120.498 120.300 0.213 0.000 2.571 319 Y HA 0.583 5.132 4.550 -0.002 0.000 0.341 319 Y C -0.057 175.977 175.900 0.223 0.000 1.076 319 Y CA -0.875 57.377 58.100 0.254 0.000 1.029 319 Y CB 2.348 41.027 38.460 0.364 0.000 1.308 319 Y HN 0.784 nan 8.280 nan 0.000 0.461 320 K N 0.792 121.360 120.400 0.280 0.000 2.375 320 K HA 0.986 5.304 4.320 -0.003 0.000 0.249 320 K C -0.838 175.614 176.600 -0.247 0.000 0.942 320 K CA -1.015 55.312 56.287 0.067 0.000 0.806 320 K CB 2.796 35.314 32.500 0.032 0.000 1.227 320 K HN 0.904 nan 8.250 nan 0.000 0.430 321 G N 0.859 109.286 108.800 -0.622 0.000 2.442 321 G HA2 0.305 4.264 3.960 -0.003 0.000 0.296 321 G HA3 0.305 4.264 3.960 -0.003 0.000 0.296 321 G C -1.159 173.320 174.900 -0.702 0.000 1.564 321 G CA -0.308 44.146 45.100 -1.077 0.000 0.828 321 G HN 0.739 nan 8.290 nan 0.000 0.571 322 D N 0.693 120.888 120.400 -0.341 0.000 2.708 322 D HA -0.198 4.440 4.640 -0.003 0.000 0.236 322 D C 1.043 177.318 176.300 -0.043 0.000 1.146 322 D CA 1.713 55.656 54.000 -0.096 0.000 0.662 322 D CB -1.009 39.819 40.800 0.045 0.000 1.059 322 D HN 0.834 nan 8.370 nan 0.000 0.428 323 N N -1.973 116.692 118.700 -0.058 0.000 2.828 323 N HA -0.237 4.502 4.740 -0.003 0.000 0.248 323 N C -0.256 175.261 175.510 0.011 0.000 1.044 323 N CA 1.537 54.580 53.050 -0.012 0.000 0.851 323 N CB -0.918 37.576 38.487 0.012 0.000 1.136 323 N HN 0.585 nan 8.380 nan 0.000 0.572 324 K N 0.232 120.634 120.400 0.003 0.000 2.340 324 K HA 0.706 5.024 4.320 -0.003 0.000 0.244 324 K C -0.390 176.262 176.600 0.086 0.000 0.973 324 K CA -0.685 55.648 56.287 0.077 0.000 0.828 324 K CB 2.668 35.269 32.500 0.169 0.000 1.226 324 K HN -0.168 nan 8.250 nan 0.000 0.437 325 V N 2.059 122.051 119.914 0.131 0.000 2.495 325 V HA 0.341 4.460 4.120 -0.003 0.000 0.298 325 V C -0.706 175.525 176.094 0.229 0.000 1.031 325 V CA -0.882 61.518 62.300 0.166 0.000 0.871 325 V CB 1.830 33.728 31.823 0.126 0.000 0.988 325 V HN 0.434 nan 8.190 nan 0.000 0.432 326 V N 6.401 126.507 119.914 0.320 0.000 2.459 326 V HA 0.557 4.675 4.120 -0.003 0.000 0.295 326 V C -0.301 175.986 176.094 0.322 0.000 1.029 326 V CA -0.402 62.091 62.300 0.322 0.000 0.874 326 V CB 1.758 33.813 31.823 0.386 0.000 0.985 326 V HN 0.676 nan 8.190 nan 0.000 0.438 327 I N 4.766 125.484 120.570 0.246 0.000 2.436 327 I HA 0.494 4.662 4.170 -0.003 0.000 0.289 327 I C -0.764 175.486 176.117 0.222 0.000 1.010 327 I CA -0.826 60.611 61.300 0.229 0.000 1.098 327 I CB 2.218 40.260 38.000 0.070 0.000 1.266 327 I HN 0.251 nan 8.210 nan 0.000 0.434 328 V N 5.420 125.455 119.914 0.201 0.000 2.357 328 V HA 0.703 4.821 4.120 -0.003 0.000 0.284 328 V C 0.085 176.277 176.094 0.164 0.000 1.018 328 V CA -0.449 61.873 62.300 0.037 0.000 0.841 328 V CB 1.398 33.029 31.823 -0.320 0.000 0.991 328 V HN 0.815 nan 8.190 nan 0.000 0.437 329 A N 6.783 129.696 122.820 0.155 0.000 2.332 329 A HA 0.865 5.183 4.320 -0.003 0.000 0.300 329 A C -0.806 176.855 177.584 0.128 0.000 1.153 329 A CA -0.420 51.759 52.037 0.237 0.000 0.764 329 A CB 0.661 19.932 19.000 0.452 0.000 1.174 329 A HN 0.770 nan 8.150 nan 0.000 0.467 330 I N 2.590 123.239 120.570 0.131 0.000 2.378 330 I HA 0.291 4.460 4.170 -0.003 0.000 0.291 330 I C -0.234 175.943 176.117 0.099 0.000 0.992 330 I CA -0.632 60.735 61.300 0.113 0.000 1.154 330 I CB 1.836 39.945 38.000 0.182 0.000 1.315 330 I HN 0.620 nan 8.210 nan 0.000 0.448 331 N N 6.223 124.965 118.700 0.070 0.000 2.564 331 N HA 0.235 4.973 4.740 -0.003 0.000 0.248 331 N C -0.203 175.341 175.510 0.056 0.000 0.986 331 N CA -0.393 52.678 53.050 0.035 0.000 0.921 331 N CB 0.981 39.478 38.487 0.017 0.000 1.136 331 N HN 0.466 nan 8.380 nan 0.000 0.509 332 K N 0.718 121.156 120.400 0.064 0.000 2.446 332 K HA 0.109 4.428 4.320 -0.003 0.000 0.203 332 K C 0.351 176.977 176.600 0.043 0.000 1.027 332 K CA -0.201 56.125 56.287 0.065 0.000 1.166 332 K CB 0.177 32.757 32.500 0.132 0.000 0.869 332 K HN 0.612 nan 8.250 nan 0.000 0.504 333 S N -0.510 115.204 115.700 0.024 0.000 2.713 333 S HA 0.252 4.720 4.470 -0.003 0.000 0.283 333 S C 0.587 175.210 174.600 0.037 0.000 1.161 333 S CA -0.823 57.389 58.200 0.020 0.000 0.999 333 S CB 1.020 64.218 63.200 -0.004 0.000 1.039 333 S HN 0.057 nan 8.310 nan 0.000 0.548 334 N N 1.070 119.792 118.700 0.037 0.000 2.314 334 N HA 0.138 4.877 4.740 -0.003 0.000 0.200 334 N C -0.136 175.403 175.510 0.048 0.000 1.135 334 N CA 0.308 53.388 53.050 0.050 0.000 0.835 334 N CB 0.262 38.777 38.487 0.046 0.000 0.989 334 N HN 0.864 nan 8.380 nan 0.000 0.478 335 T N -3.211 111.367 114.554 0.039 0.000 2.887 335 T HA 0.629 4.977 4.350 -0.003 0.000 0.288 335 T C 0.553 175.273 174.700 0.035 0.000 1.021 335 T CA -0.955 61.171 62.100 0.044 0.000 1.000 335 T CB 2.273 71.163 68.868 0.036 0.000 1.034 335 T HN -0.004 nan 8.240 nan 0.000 0.467 336 G N 0.742 109.581 108.800 0.064 0.000 2.491 336 G HA2 0.503 4.462 3.960 -0.003 0.000 0.238 336 G HA3 0.503 4.462 3.960 -0.003 0.000 0.238 336 G C -0.739 174.148 174.900 -0.022 0.000 1.277 336 G CA -0.466 44.631 45.100 -0.005 0.000 0.851 336 G HN 0.904 nan 8.290 nan 0.000 0.573 337 V N 2.572 122.389 119.914 -0.162 0.000 2.760 337 V HA 0.336 4.454 4.120 -0.003 0.000 0.309 337 V C -0.647 175.447 176.094 -0.001 0.000 1.077 337 V CA -1.333 60.943 62.300 -0.040 0.000 0.910 337 V CB 2.085 33.884 31.823 -0.040 0.000 1.008 337 V HN 0.720 nan 8.190 nan 0.000 0.424 338 N N 3.541 122.328 118.700 0.145 0.000 2.438 338 N HA 0.476 5.215 4.740 -0.003 0.000 0.282 338 N C -0.922 174.714 175.510 0.210 0.000 1.037 338 N CA -0.510 52.704 53.050 0.274 0.000 0.942 338 N CB 1.872 40.574 38.487 0.359 0.000 1.136 338 N HN 0.613 nan 8.380 nan 0.000 0.481 339 Q N 1.132 120.974 119.800 0.070 0.000 2.377 339 Q HA 0.307 4.645 4.340 -0.003 0.000 0.271 339 Q C -0.783 174.750 176.000 -0.778 0.000 1.077 339 Q CA -0.743 54.816 55.803 -0.407 0.000 0.820 339 Q CB 2.155 30.449 28.738 -0.741 0.000 1.347 339 Q HN 0.413 nan 8.270 nan 0.000 0.444 340 N N 1.668 119.622 118.700 -1.243 0.000 2.485 340 N HA 0.286 5.024 4.740 -0.003 0.000 0.243 340 N C -1.626 173.221 175.510 -1.104 0.000 0.987 340 N CA -0.207 51.944 53.050 -1.498 0.000 0.940 340 N CB 0.203 37.507 38.487 -1.972 0.000 1.122 340 N HN 0.280 nan 8.380 nan 0.000 0.509 341 F N 2.755 122.166 119.950 -0.899 0.000 2.413 341 F HA 0.278 4.803 4.527 -0.002 0.000 0.359 341 F C 0.306 175.786 175.800 -0.535 0.000 1.122 341 F CA -0.660 56.853 58.000 -0.813 0.000 1.160 341 F CB 0.832 39.038 39.000 -1.323 0.000 1.146 341 F HN 0.064 nan 8.300 nan 0.000 0.514 342 V N 6.005 125.800 119.914 -0.199 0.000 2.328 342 V HA 0.304 4.422 4.120 -0.003 0.000 0.278 342 V C -0.042 176.042 176.094 -0.017 0.000 1.021 342 V CA -0.751 61.494 62.300 -0.092 0.000 0.838 342 V CB 1.161 32.891 31.823 -0.155 0.000 0.999 342 V HN 0.494 nan 8.190 nan 0.000 0.447 343 L N 5.372 126.623 121.223 0.047 0.000 2.265 343 L HA 0.480 4.818 4.340 -0.003 0.000 0.288 343 L C 0.267 177.161 176.870 0.041 0.000 1.058 343 L CA 0.010 54.886 54.840 0.059 0.000 0.809 343 L CB 0.856 42.975 42.059 0.100 0.000 1.179 343 L HN 0.596 nan 8.230 nan 0.000 0.429 344 Q N 3.086 122.902 119.800 0.026 0.000 2.241 344 Q HA 0.287 4.625 4.340 -0.003 0.000 0.254 344 Q C -0.147 175.867 176.000 0.024 0.000 0.917 344 Q CA -0.583 55.231 55.803 0.019 0.000 0.919 344 Q CB 1.081 29.823 28.738 0.006 0.000 1.237 344 Q HN 0.531 nan 8.270 nan 0.000 0.434 345 N N 1.257 119.970 118.700 0.023 0.000 2.754 345 N HA -0.169 4.570 4.740 -0.003 0.000 0.248 345 N C -0.122 175.403 175.510 0.026 0.000 1.093 345 N CA 1.060 54.122 53.050 0.021 0.000 0.699 345 N CB -1.066 37.431 38.487 0.017 0.000 1.016 345 N HN 0.915 nan 8.380 nan 0.000 0.552 346 G N -0.796 108.024 108.800 0.033 0.000 4.517 346 G HA2 0.181 4.139 3.960 -0.003 0.000 0.258 346 G HA3 0.181 4.139 3.960 -0.003 0.000 0.258 346 G C -0.023 174.902 174.900 0.041 0.000 1.038 346 G CA 0.486 45.608 45.100 0.037 0.000 0.810 346 G HN 0.756 nan 8.290 nan 0.000 0.383 347 S N -0.534 115.190 115.700 0.039 0.000 4.662 347 S HA 0.165 4.633 4.470 -0.003 0.000 0.519 347 S C 0.294 174.916 174.600 0.038 0.000 0.794 347 S CA 0.473 58.696 58.200 0.038 0.000 1.208 347 S CB -0.687 62.530 63.200 0.029 0.000 2.250 347 S HN 1.823 nan 8.310 nan 0.000 0.327 348 A N 3.098 125.942 122.820 0.041 0.000 2.430 348 A HA 0.947 5.265 4.320 -0.003 0.000 0.300 348 A C 0.607 178.198 177.584 0.012 0.000 1.124 348 A CA -0.164 51.891 52.037 0.030 0.000 0.766 348 A CB 1.556 20.582 19.000 0.044 0.000 1.328 348 A HN 1.696 nan 8.150 nan 0.000 0.424 349 S N 0.262 115.956 115.700 -0.010 0.000 3.248 349 S HA 0.255 4.724 4.470 -0.003 0.000 0.173 349 S C 0.276 174.837 174.600 -0.064 0.000 0.749 349 S CA 0.194 58.380 58.200 -0.024 0.000 0.898 349 S CB -0.513 62.681 63.200 -0.010 0.000 1.027 349 S HN 0.986 nan 8.310 nan 0.000 0.781 350 N N 1.362 120.025 118.700 -0.063 0.000 2.515 350 N HA 0.442 5.181 4.740 -0.003 0.000 0.279 350 N C -1.086 174.335 175.510 -0.150 0.000 1.164 350 N CA -0.409 52.583 53.050 -0.096 0.000 0.982 350 N CB 1.462 39.914 38.487 -0.058 0.000 1.170 350 N HN 0.375 nan 8.380 nan 0.000 0.474 351 V N 0.711 120.492 119.914 -0.222 0.000 2.444 351 V HA 0.336 4.455 4.120 -0.003 0.000 0.294 351 V C -0.073 175.924 176.094 -0.162 0.000 1.022 351 V CA -0.771 61.365 62.300 -0.272 0.000 0.850 351 V CB 1.225 32.660 31.823 -0.647 0.000 0.992 351 V HN 0.753 nan 8.190 nan 0.000 0.426 352 S N 4.454 120.092 115.700 -0.104 0.000 2.608 352 S HA 0.847 5.316 4.470 -0.003 0.000 0.291 352 S C -0.253 174.184 174.600 -0.271 0.000 1.146 352 S CA -0.877 57.183 58.200 -0.234 0.000 1.043 352 S CB 1.515 64.583 63.200 -0.221 0.000 1.037 352 S HN 0.896 nan 8.310 nan 0.000 0.520 353 R N 0.362 120.513 120.500 -0.582 0.000 2.651 353 R HA 0.587 4.925 4.340 -0.003 0.000 0.278 353 R C -1.880 174.002 176.300 -0.697 0.000 1.010 353 R CA -0.848 54.942 56.100 -0.517 0.000 0.896 353 R CB 1.315 31.349 30.300 -0.443 0.000 1.211 353 R HN 0.550 nan 8.270 nan 0.000 0.456 354 W N 3.253 124.369 121.300 -0.306 0.000 2.785 354 W HA 0.576 5.234 4.660 -0.004 0.000 0.333 354 W C -0.756 175.712 176.519 -0.084 0.000 1.062 354 W CA -0.982 56.261 57.345 -0.169 0.000 1.233 354 W CB 2.072 31.447 29.460 -0.142 0.000 1.413 354 W HN 0.392 nan 8.180 nan 0.000 0.489 355 I N 1.940 122.602 120.570 0.154 0.000 2.498 355 I HA 0.284 4.452 4.170 -0.003 0.000 0.290 355 I C -0.193 176.000 176.117 0.127 0.000 1.032 355 I CA -0.488 60.878 61.300 0.110 0.000 1.073 355 I CB 2.470 40.464 38.000 -0.011 0.000 1.251 355 I HN 0.056 nan 8.210 nan 0.000 0.426 356 T N 4.342 118.986 114.554 0.150 0.000 2.779 356 T HA 0.602 4.950 4.350 -0.003 0.000 0.280 356 T C -0.092 174.568 174.700 -0.066 0.000 0.987 356 T CA -0.579 61.554 62.100 0.055 0.000 0.966 356 T CB 1.352 70.386 68.868 0.276 0.000 0.933 356 T HN 0.782 nan 8.240 nan 0.000 0.442 357 S N 1.322 116.799 115.700 -0.371 0.000 2.911 357 S HA 0.535 5.004 4.470 -0.003 0.000 0.319 357 S C 1.505 175.312 174.600 -1.322 0.000 1.154 357 S CA -0.500 57.392 58.200 -0.513 0.000 0.857 357 S CB 1.074 64.141 63.200 -0.221 0.000 1.279 357 S HN 0.396 nan 8.310 nan 0.000 0.593 358 S N 0.381 115.402 115.700 -1.131 0.000 2.399 358 S HA -0.084 4.385 4.470 -0.003 0.000 0.231 358 S C 1.626 175.869 174.600 -0.595 0.000 1.022 358 S CA 1.889 59.416 58.200 -1.121 0.000 0.983 358 S CB -0.832 62.124 63.200 -0.407 0.000 0.803 358 S HN 0.938 nan 8.310 nan 0.000 0.480 359 S N -0.383 115.070 115.700 -0.412 0.000 2.540 359 S HA 0.367 4.836 4.470 -0.003 0.000 0.222 359 S C 0.286 174.750 174.600 -0.228 0.000 1.008 359 S CA 0.166 58.217 58.200 -0.248 0.000 0.939 359 S CB 0.346 63.453 63.200 -0.155 0.000 0.865 359 S HN 0.512 nan 8.310 nan 0.000 0.499 360 S N 0.943 116.472 115.700 -0.285 0.000 2.570 360 S HA 0.630 5.099 4.470 -0.003 0.000 0.270 360 S C -1.879 172.530 174.600 -0.318 0.000 1.149 360 S CA -1.008 57.046 58.200 -0.244 0.000 0.837 360 S CB 1.126 64.228 63.200 -0.162 0.000 1.124 360 S HN 0.158 nan 8.310 nan 0.000 0.465 361 N N 1.073 119.551 118.700 -0.371 0.000 2.354 361 N HA 0.452 5.191 4.740 -0.003 0.000 0.287 361 N C -0.395 174.887 175.510 -0.381 0.000 1.016 361 N CA -0.668 52.013 53.050 -0.615 0.000 0.871 361 N CB 1.313 38.974 38.487 -1.376 0.000 1.299 361 N HN 0.859 nan 8.380 nan 0.000 0.482 362 L N 0.552 121.682 121.223 -0.155 0.000 3.762 362 L HA -0.259 4.079 4.340 -0.003 0.000 0.460 362 L C -0.277 176.693 176.870 0.167 0.000 1.255 362 L CA 0.778 55.651 54.840 0.056 0.000 0.783 362 L CB -1.101 40.961 42.059 0.004 0.000 1.600 362 L HN 0.437 nan 8.230 nan 0.000 0.862 363 Q N 0.345 120.190 119.800 0.075 0.000 2.274 363 Q HA 0.401 4.740 4.340 -0.003 0.000 0.256 363 Q C -2.018 173.961 176.000 -0.035 0.000 0.927 363 Q CA -2.004 53.817 55.803 0.029 0.000 0.939 363 Q CB 1.074 29.785 28.738 -0.045 0.000 1.201 363 Q HN 0.030 nan 8.270 nan 0.000 0.426 364 P HA -0.024 nan 4.420 nan 0.000 0.262 364 P C 0.003 177.131 177.300 -0.287 0.000 1.182 364 P CA 0.402 63.244 63.100 -0.430 0.000 0.761 364 P CB 0.590 32.089 31.700 -0.334 0.000 0.795 365 G N 1.948 110.548 108.800 -0.334 0.000 2.557 365 G HA2 0.367 4.325 3.960 -0.003 0.000 0.302 365 G HA3 0.367 4.325 3.960 -0.003 0.000 0.302 365 G C -0.640 174.153 174.900 -0.179 0.000 1.311 365 G CA -0.471 44.514 45.100 -0.192 0.000 1.030 365 G HN 0.339 nan 8.290 nan 0.000 0.509 366 T N 1.952 116.453 114.554 -0.089 0.000 2.871 366 T HA 0.055 4.403 4.350 -0.003 0.000 0.296 366 T C 0.521 175.177 174.700 -0.073 0.000 0.998 366 T CA -0.045 62.017 62.100 -0.064 0.000 1.162 366 T CB 0.016 68.879 68.868 -0.008 0.000 0.947 366 T HN 0.378 nan 8.240 nan 0.000 0.536 367 N N 2.865 121.508 118.700 -0.094 0.000 2.479 367 N HA 0.295 5.034 4.740 -0.003 0.000 0.257 367 N C -0.242 175.236 175.510 -0.053 0.000 1.232 367 N CA 0.047 53.040 53.050 -0.096 0.000 0.920 367 N CB 0.559 38.986 38.487 -0.099 0.000 1.105 367 N HN 0.478 nan 8.380 nan 0.000 0.444 368 L N 0.234 121.411 121.223 -0.077 0.000 2.283 368 L HA 0.591 4.930 4.340 -0.003 0.000 0.259 368 L C 0.035 176.827 176.870 -0.129 0.000 1.027 368 L CA -0.778 54.022 54.840 -0.066 0.000 0.828 368 L CB 2.091 44.128 42.059 -0.037 0.000 1.380 368 L HN 0.329 nan 8.230 nan 0.000 0.425 369 T N -0.018 114.481 114.554 -0.091 0.000 2.916 369 T HA 0.413 4.761 4.350 -0.003 0.000 0.298 369 T C -0.619 174.043 174.700 -0.062 0.000 1.031 369 T CA -0.494 61.550 62.100 -0.093 0.000 0.993 369 T CB 2.191 71.033 68.868 -0.043 0.000 1.045 369 T HN 0.177 nan 8.240 nan 0.000 0.454 370 V N 2.802 122.673 119.914 -0.071 0.000 2.521 370 V HA 0.499 4.618 4.120 -0.003 0.000 0.286 370 V C 0.450 176.542 176.094 -0.003 0.000 1.034 370 V CA 0.040 62.348 62.300 0.014 0.000 1.045 370 V CB 1.194 33.044 31.823 0.044 0.000 0.974 370 V HN 0.919 nan 8.190 nan 0.000 0.480 371 S N 3.176 118.853 115.700 -0.038 0.000 2.571 371 S HA 0.636 5.105 4.470 -0.003 0.000 0.284 371 S C 0.536 175.127 174.600 -0.015 0.000 1.128 371 S CA 0.198 58.381 58.200 -0.028 0.000 0.970 371 S CB 1.313 64.496 63.200 -0.028 0.000 1.039 371 S HN 1.722 nan 8.310 nan 0.000 0.485 372 G N 4.160 112.997 108.800 0.062 0.000 2.305 372 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.287 372 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.287 372 G C 0.297 175.316 174.900 0.198 0.000 1.036 372 G CA 1.202 46.383 45.100 0.135 0.000 0.887 372 G HN 2.081 nan 8.290 nan 0.000 0.505 373 N N -1.806 116.972 118.700 0.129 0.000 2.782 373 N HA -0.207 4.531 4.740 -0.003 0.000 0.251 373 N C -0.098 175.532 175.510 0.201 0.000 1.101 373 N CA 3.213 56.345 53.050 0.137 0.000 0.764 373 N CB -2.330 36.218 38.487 0.102 0.000 1.122 373 N HN 2.160 nan 8.380 nan 0.000 0.561 374 H N -3.327 115.791 119.070 0.080 0.000 2.990 374 H HA 0.740 5.294 4.556 -0.003 0.000 0.343 374 H C -0.875 174.558 175.328 0.176 0.000 1.270 374 H CA -0.910 55.160 56.048 0.037 0.000 1.118 374 H CB 0.793 30.490 29.762 -0.108 0.000 1.861 374 H HN 0.256 nan 8.280 nan 0.000 0.544 375 F N -1.387 118.513 119.950 -0.084 0.000 2.628 375 F HA 0.511 5.037 4.527 -0.003 0.000 0.309 375 F C -2.082 173.747 175.800 0.049 0.000 1.108 375 F CA -1.541 56.419 58.000 -0.066 0.000 0.971 375 F CB 0.969 39.945 39.000 -0.040 0.000 1.279 375 F HN 0.569 nan 8.300 nan 0.000 0.441 376 W N 2.840 124.242 121.300 0.170 0.000 2.316 376 W HA 0.745 5.403 4.660 -0.003 0.000 0.311 376 W C -0.273 176.408 176.519 0.269 0.000 1.217 376 W CA -0.273 57.150 57.345 0.130 0.000 1.199 376 W CB 1.873 31.402 29.460 0.115 0.000 1.202 376 W HN 0.879 nan 8.180 nan 0.000 0.528 377 A N 2.440 125.572 122.820 0.520 0.000 2.475 377 A HA 0.468 4.786 4.320 -0.003 0.000 0.301 377 A C -1.899 175.992 177.584 0.513 0.000 1.059 377 A CA -0.803 51.570 52.037 0.560 0.000 0.710 377 A CB 1.045 20.438 19.000 0.654 0.000 1.288 377 A HN 0.678 nan 8.150 nan 0.000 0.408 378 H N 1.474 120.755 119.070 0.353 0.000 2.562 378 H HA 0.617 5.171 4.556 -0.003 0.000 0.314 378 H C -1.035 174.450 175.328 0.262 0.000 1.079 378 H CA -0.217 55.984 56.048 0.255 0.000 1.349 378 H CB 0.556 30.420 29.762 0.170 0.000 1.432 378 H HN 0.478 nan 8.280 nan 0.000 0.479 379 L N 8.552 129.648 121.223 -0.212 0.000 2.277 379 L HA 0.369 4.707 4.340 -0.003 0.000 0.284 379 L C -2.278 174.398 176.870 -0.323 0.000 1.028 379 L CA -2.213 52.559 54.840 -0.112 0.000 0.835 379 L CB 1.363 43.439 42.059 0.028 0.000 1.215 379 L HN 0.572 nan 8.230 nan 0.000 0.425 380 P HA 0.023 nan 4.420 nan 0.000 0.269 380 P C -0.157 177.147 177.300 0.007 0.000 1.215 380 P CA -0.242 62.835 63.100 -0.038 0.000 0.780 380 P CB 0.630 32.381 31.700 0.085 0.000 0.898 381 A N 2.942 125.790 122.820 0.047 0.000 2.561 381 A HA -0.022 4.296 4.320 -0.003 0.000 0.234 381 A C 0.442 178.108 177.584 0.137 0.000 1.055 381 A CA 0.206 52.288 52.037 0.076 0.000 0.756 381 A CB -0.696 18.355 19.000 0.085 0.000 0.986 381 A HN 0.647 nan 8.150 nan 0.000 0.505 382 Q N -0.662 119.225 119.800 0.146 0.000 2.443 382 Q HA -0.179 4.159 4.340 -0.003 0.000 0.337 382 Q C 0.097 176.344 176.000 0.410 0.000 1.401 382 Q CA 1.381 57.325 55.803 0.234 0.000 0.943 382 Q CB -2.312 26.606 28.738 0.300 0.000 1.177 382 Q HN 1.533 nan 8.270 nan 0.000 0.394 383 S N -2.646 113.212 115.700 0.264 0.000 2.607 383 S HA 0.813 5.281 4.470 -0.003 0.000 0.273 383 S C -0.825 173.854 174.600 0.132 0.000 1.148 383 S CA -0.421 57.945 58.200 0.277 0.000 0.833 383 S CB 3.195 66.477 63.200 0.138 0.000 1.130 383 S HN 0.424 nan 8.310 nan 0.000 0.470 384 V N 1.296 121.230 119.914 0.034 0.000 2.588 384 V HA 0.798 4.917 4.120 -0.003 0.000 0.304 384 V C -1.044 174.843 176.094 -0.346 0.000 1.042 384 V CA 0.058 62.241 62.300 -0.194 0.000 0.877 384 V CB 1.824 33.455 31.823 -0.321 0.000 0.996 384 V HN 1.151 nan 8.190 nan 0.000 0.425 385 T N 4.526 118.933 114.554 -0.246 0.000 2.841 385 T HA 0.523 4.871 4.350 -0.003 0.000 0.283 385 T C -0.432 174.112 174.700 -0.260 0.000 1.000 385 T CA -0.321 61.619 62.100 -0.267 0.000 0.977 385 T CB 1.552 70.149 68.868 -0.451 0.000 0.979 385 T HN 0.762 nan 8.240 nan 0.000 0.446 386 T N 3.350 117.792 114.554 -0.186 0.000 2.779 386 T HA 0.555 4.904 4.350 -0.003 0.000 0.280 386 T C -0.661 173.768 174.700 -0.452 0.000 0.987 386 T CA -0.408 61.482 62.100 -0.349 0.000 0.966 386 T CB 0.117 68.587 68.868 -0.664 0.000 0.933 386 T HN 0.311 nan 8.240 nan 0.000 0.442 387 F N 1.930 121.807 119.950 -0.122 0.000 2.404 387 F HA 0.535 5.061 4.527 -0.002 0.000 0.339 387 F C 0.220 175.996 175.800 -0.039 0.000 1.105 387 F CA -0.992 56.956 58.000 -0.086 0.000 1.087 387 F CB 1.194 40.125 39.000 -0.115 0.000 1.143 387 F HN 0.159 nan 8.300 nan 0.000 0.491 388 V N 4.533 124.577 119.914 0.217 0.000 2.350 388 V HA 0.337 4.455 4.120 -0.003 0.000 0.285 388 V C -0.499 175.671 176.094 0.126 0.000 1.014 388 V CA -0.786 61.645 62.300 0.218 0.000 0.831 388 V CB 1.416 33.442 31.823 0.338 0.000 1.000 388 V HN 0.493 nan 8.190 nan 0.000 0.433 389 V N 5.224 125.191 119.914 0.090 0.000 2.364 389 V HA 0.320 4.439 4.120 -0.003 0.000 0.272 389 V C 0.263 176.382 176.094 0.042 0.000 1.036 389 V CA -0.665 61.635 62.300 -0.000 0.000 0.880 389 V CB 1.223 33.050 31.823 0.008 0.000 0.991 389 V HN 0.914 nan 8.190 nan 0.000 0.460 390 N N 4.387 123.098 118.700 0.018 0.000 2.514 390 N HA 0.461 5.199 4.740 -0.003 0.000 0.277 390 N C -0.196 175.327 175.510 0.022 0.000 1.126 390 N CA -0.565 52.506 53.050 0.035 0.000 0.978 390 N CB 1.054 39.560 38.487 0.032 0.000 1.106 390 N HN 0.566 nan 8.380 nan 0.000 0.461 391 R N 1.865 122.383 120.500 0.030 0.000 2.573 391 R HA 0.642 4.980 4.340 -0.003 0.000 0.272 391 R C -0.724 175.589 176.300 0.021 0.000 1.009 391 R CA -0.726 55.389 56.100 0.026 0.000 1.059 391 R CB 0.607 30.923 30.300 0.026 0.000 1.112 391 R HN 0.355 nan 8.270 nan 0.000 0.517 392 L N 0.000 121.235 121.223 0.019 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 392 L CA 0.000 54.850 54.840 0.017 0.000 0.813 392 L CB 0.000 42.069 42.059 0.016 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502