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 2abm_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 F N 2.029 122.001 119.950 0.038 0.000 2.051 2 F HA -0.039 4.487 4.527 -0.003 0.000 0.296 2 F C 2.062 177.876 175.800 0.025 0.000 1.122 2 F CA 2.411 60.428 58.000 0.028 0.000 1.201 2 F CB -0.309 38.706 39.000 0.025 0.000 0.978 2 F HN 0.080 nan 8.300 nan 0.000 0.472 3 R N 0.629 121.287 120.500 0.262 0.000 2.133 3 R HA -0.241 4.089 4.340 -0.017 0.000 0.245 3 R C 2.286 178.566 176.300 -0.034 0.000 1.137 3 R CA 2.183 58.363 56.100 0.133 0.000 0.947 3 R CB -0.737 29.648 30.300 0.141 0.000 0.865 3 R HN 0.359 nan 8.270 nan 0.000 0.437 4 K N 0.620 121.014 120.400 -0.010 0.000 2.044 4 K HA -0.158 4.152 4.320 -0.017 0.000 0.210 4 K C 2.261 178.707 176.600 -0.257 0.000 1.049 4 K CA 1.437 57.690 56.287 -0.057 0.000 0.927 4 K CB -0.260 32.303 32.500 0.105 0.000 0.713 4 K HN 0.193 nan 8.250 nan 0.000 0.443 5 L N 0.114 121.179 121.223 -0.263 0.000 2.056 5 L HA -0.176 4.153 4.340 -0.017 0.000 0.207 5 L C 2.599 179.244 176.870 -0.375 0.000 1.078 5 L CA 1.097 55.724 54.840 -0.356 0.000 0.749 5 L CB -0.559 41.330 42.059 -0.283 0.000 0.901 5 L HN 0.226 nan 8.230 nan 0.000 0.433 6 A N 0.072 122.631 122.820 -0.434 0.000 1.898 6 A HA -0.141 4.169 4.320 -0.017 0.000 0.216 6 A C 2.531 180.133 177.584 0.030 0.000 1.181 6 A CA 1.580 53.456 52.037 -0.268 0.000 0.620 6 A CB -0.670 18.215 19.000 -0.193 0.000 0.819 6 A HN 0.391 nan 8.150 nan 0.000 0.442 7 A N -0.564 122.246 122.820 -0.017 0.000 1.978 7 A HA -0.161 4.148 4.320 -0.017 0.000 0.220 7 A C 1.915 179.564 177.584 0.107 0.000 1.170 7 A CA 1.732 53.797 52.037 0.047 0.000 0.636 7 A CB -0.339 18.646 19.000 -0.027 0.000 0.810 7 A HN 0.476 nan 8.150 nan 0.000 0.448 8 E N -1.242 118.921 120.200 -0.061 0.000 2.299 8 E HA -0.061 4.278 4.350 -0.017 0.000 0.193 8 E C 1.968 178.586 176.600 0.029 0.000 0.998 8 E CA 0.622 57.019 56.400 -0.006 0.000 0.851 8 E CB -0.416 29.028 29.700 -0.428 0.000 0.795 8 E HN 0.627 nan 8.360 nan 0.000 0.492 9 C N -0.084 119.151 119.300 -0.109 0.000 2.587 9 C HA -0.059 4.391 4.460 -0.017 0.000 0.282 9 C C 2.472 177.374 174.990 -0.148 0.000 1.277 9 C CA 0.231 59.135 59.018 -0.190 0.000 1.702 9 C CB -1.216 26.267 27.740 -0.428 0.000 2.113 9 C HN 0.293 nan 8.230 nan 0.000 0.490 10 F N 1.609 121.517 119.950 -0.071 0.000 2.161 10 F HA 0.009 4.525 4.527 -0.019 0.000 0.300 10 F C 2.501 178.277 175.800 -0.040 0.000 1.089 10 F CA 1.712 59.663 58.000 -0.082 0.000 1.282 10 F CB -1.210 37.673 39.000 -0.194 0.000 1.010 10 F HN 0.381 nan 8.300 nan 0.000 0.485 11 G N -1.129 107.642 108.800 -0.048 0.000 2.418 11 G HA2 -0.199 3.751 3.960 -0.017 0.000 0.217 11 G HA3 -0.199 3.751 3.960 -0.017 0.000 0.217 11 G C 1.700 176.324 174.900 -0.460 0.000 1.158 11 G CA 1.491 46.194 45.100 -0.661 0.000 0.771 11 G HN 0.326 nan 8.290 nan 0.000 0.545 12 T N 0.341 114.859 114.554 -0.061 0.000 3.014 12 T HA 0.031 4.371 4.350 -0.017 0.000 0.263 12 T C 1.833 176.606 174.700 0.121 0.000 1.078 12 T CA 0.538 62.691 62.100 0.088 0.000 1.135 12 T CB -0.145 68.815 68.868 0.153 0.000 0.895 12 T HN 0.261 nan 8.240 nan 0.000 0.480 13 F N 0.962 120.920 119.950 0.013 0.000 2.102 13 F HA -0.060 4.459 4.527 -0.014 0.000 0.298 13 F C 2.179 178.058 175.800 0.131 0.000 1.105 13 F CA 1.135 59.163 58.000 0.047 0.000 1.239 13 F CB -0.347 38.659 39.000 0.010 0.000 0.991 13 F HN 0.252 nan 8.300 nan 0.000 0.474 14 W N 1.352 122.791 121.300 0.232 0.000 2.354 14 W HA -0.260 4.391 4.660 -0.015 0.000 0.315 14 W C 2.361 178.855 176.519 -0.042 0.000 1.206 14 W CA 1.794 59.206 57.345 0.111 0.000 1.290 14 W CB -0.720 28.757 29.460 0.029 0.000 1.152 14 W HN 0.240 nan 8.180 nan 0.000 0.489 15 L N 0.652 121.894 121.223 0.033 0.000 1.971 15 L HA -0.299 4.031 4.340 -0.017 0.000 0.215 15 L C 2.275 179.045 176.870 -0.167 0.000 1.072 15 L CA 2.261 57.068 54.840 -0.055 0.000 0.758 15 L CB -1.080 41.036 42.059 0.095 0.000 0.889 15 L HN -0.172 nan 8.230 nan 0.000 0.433 16 V N -0.382 119.470 119.914 -0.104 0.000 2.295 16 V HA -0.333 3.776 4.120 -0.017 0.000 0.246 16 V C 2.219 178.117 176.094 -0.327 0.000 1.049 16 V CA 2.307 64.514 62.300 -0.155 0.000 1.024 16 V CB -0.827 30.930 31.823 -0.110 0.000 0.648 16 V HN 0.535 nan 8.190 nan 0.000 0.447 17 F N 1.525 121.147 119.950 -0.548 0.000 2.075 17 F HA -0.074 4.444 4.527 -0.015 0.000 0.297 17 F C 2.241 177.682 175.800 -0.598 0.000 1.113 17 F CA 1.943 59.583 58.000 -0.600 0.000 1.218 17 F CB -0.776 37.788 39.000 -0.726 0.000 0.984 17 F HN 0.146 nan 8.300 nan 0.000 0.472 18 G N -0.483 107.992 108.800 -0.543 0.000 2.511 18 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.216 18 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.216 18 G C 1.882 176.296 174.900 -0.811 0.000 1.218 18 G CA 0.758 45.431 45.100 -0.711 0.000 0.788 18 G HN 0.604 nan 8.290 nan 0.000 0.560 19 G N -0.067 108.077 108.800 -1.093 0.000 2.421 19 G HA2 -0.242 3.707 3.960 -0.017 0.000 0.216 19 G HA3 -0.242 3.707 3.960 -0.017 0.000 0.216 19 G C 1.803 175.895 174.900 -1.348 0.000 1.171 19 G CA 1.468 45.291 45.100 -2.127 0.000 0.775 19 G HN 0.495 nan 8.290 nan 0.000 0.543 20 C N 0.823 119.676 119.300 -0.745 0.000 2.514 20 C HA 0.281 4.731 4.460 -0.017 0.000 0.271 20 C C 3.053 177.749 174.990 -0.491 0.000 1.399 20 C CA -0.077 58.704 59.018 -0.395 0.000 1.765 20 C CB -0.794 26.743 27.740 -0.338 0.000 1.893 20 C HN 0.496 nan 8.230 nan 0.000 0.531 21 G N 1.584 110.007 108.800 -0.630 0.000 2.394 21 G HA2 -0.172 3.778 3.960 -0.017 0.000 0.214 21 G HA3 -0.172 3.778 3.960 -0.017 0.000 0.214 21 G C 1.798 176.425 174.900 -0.455 0.000 1.176 21 G CA 1.292 45.996 45.100 -0.660 0.000 0.786 21 G HN 0.617 nan 8.290 nan 0.000 0.533 22 S N 1.195 116.632 115.700 -0.438 0.000 2.383 22 S HA 0.182 4.642 4.470 -0.017 0.000 0.227 22 S C 2.564 177.058 174.600 -0.177 0.000 1.026 22 S CA 1.401 59.425 58.200 -0.292 0.000 0.981 22 S CB -0.385 62.632 63.200 -0.304 0.000 0.818 22 S HN 0.539 nan 8.310 nan 0.000 0.472 23 A N 1.036 123.747 122.820 -0.181 0.000 1.969 23 A HA 0.164 4.474 4.320 -0.017 0.000 0.218 23 A C 2.287 179.858 177.584 -0.022 0.000 1.169 23 A CA 1.499 53.514 52.037 -0.036 0.000 0.635 23 A CB -0.666 18.347 19.000 0.022 0.000 0.810 23 A HN 0.468 nan 8.150 nan 0.000 0.445 24 V N -0.723 119.130 119.914 -0.102 0.000 2.436 24 V HA -0.038 4.072 4.120 -0.017 0.000 0.240 24 V C 2.244 178.335 176.094 -0.004 0.000 1.040 24 V CA 1.009 63.294 62.300 -0.026 0.000 1.052 24 V CB -0.522 31.258 31.823 -0.072 0.000 0.707 24 V HN 0.398 nan 8.190 nan 0.000 0.469 25 L N 0.207 121.375 121.223 -0.092 0.000 2.156 25 L HA 0.183 4.513 4.340 -0.017 0.000 0.208 25 L C 1.771 178.643 176.870 0.003 0.000 1.095 25 L CA 2.066 56.868 54.840 -0.063 0.000 0.770 25 L CB -1.185 40.781 42.059 -0.154 0.000 0.914 25 L HN 0.422 nan 8.230 nan 0.000 0.439 26 A N -2.332 120.475 122.820 -0.021 0.000 2.622 26 A HA 0.609 4.919 4.320 -0.017 0.000 0.283 26 A C 1.862 179.476 177.584 0.050 0.000 0.998 26 A CA 0.474 52.527 52.037 0.027 0.000 0.985 26 A CB -0.225 18.714 19.000 -0.102 0.000 1.236 26 A HN 0.130 nan 8.150 nan 0.000 0.559 27 A N 0.080 122.930 122.820 0.050 0.000 1.877 27 A HA 0.223 4.533 4.320 -0.017 0.000 0.216 27 A C 1.878 179.505 177.584 0.071 0.000 1.186 27 A CA 1.920 53.999 52.037 0.070 0.000 0.620 27 A CB -0.630 18.438 19.000 0.114 0.000 0.822 27 A HN 1.087 nan 8.150 nan 0.000 0.443 28 G N -1.987 106.863 108.800 0.083 0.000 3.605 28 G HA2 0.371 4.321 3.960 -0.017 0.000 0.277 28 G HA3 0.371 4.321 3.960 -0.017 0.000 0.277 28 G C 0.070 175.016 174.900 0.076 0.000 1.093 28 G CA -0.542 44.589 45.100 0.051 0.000 0.821 28 G HN 0.275 nan 8.290 nan 0.000 0.532 29 F N 1.480 121.419 119.950 -0.018 0.000 2.623 29 F HA 0.102 4.619 4.527 -0.017 0.000 0.381 29 F C -0.392 175.396 175.800 -0.019 0.000 1.081 29 F CA -1.095 56.894 58.000 -0.017 0.000 1.293 29 F CB 0.722 39.708 39.000 -0.024 0.000 1.006 29 F HN 0.043 nan 8.300 nan 0.000 0.578 30 P HA -0.321 nan 4.420 nan 0.000 0.217 30 P C 0.967 178.198 177.300 -0.115 0.000 0.937 30 P CA 2.690 65.570 63.100 -0.368 0.000 1.028 30 P CB 0.150 31.504 31.700 -0.578 0.000 0.735 31 E N -2.543 117.653 120.200 -0.008 0.000 2.421 31 E HA 0.148 4.488 4.350 -0.017 0.000 0.209 31 E C 1.328 177.996 176.600 0.115 0.000 0.871 31 E CA 0.191 56.622 56.400 0.051 0.000 1.064 31 E CB -0.111 29.612 29.700 0.038 0.000 1.075 31 E HN 0.076 nan 8.360 nan 0.000 0.513 32 L N 0.074 121.444 121.223 0.245 0.000 2.769 32 L HA 0.457 4.787 4.340 -0.017 0.000 0.240 32 L C 1.080 178.039 176.870 0.148 0.000 1.163 32 L CA -0.334 54.606 54.840 0.167 0.000 0.962 32 L CB 0.531 42.662 42.059 0.120 0.000 1.258 32 L HN 0.007 nan 8.230 nan 0.000 0.513 33 G N 1.182 110.120 108.800 0.230 0.000 2.720 33 G HA2 0.079 4.028 3.960 -0.017 0.000 0.237 33 G HA3 0.079 4.028 3.960 -0.017 0.000 0.237 33 G C 0.839 175.774 174.900 0.059 0.000 1.239 33 G CA -0.209 44.995 45.100 0.172 0.000 0.847 33 G HN 0.464 nan 8.290 nan 0.000 0.593 34 I N -0.541 120.047 120.570 0.032 0.000 3.806 34 I HA 0.413 4.573 4.170 -0.017 0.000 0.321 34 I C 1.258 177.391 176.117 0.028 0.000 1.315 34 I CA 0.103 61.410 61.300 0.011 0.000 1.148 34 I CB -0.752 37.239 38.000 -0.015 0.000 1.028 34 I HN 0.829 nan 8.210 nan 0.000 0.415 35 G N 1.420 110.230 108.800 0.017 0.000 2.649 35 G HA2 -0.339 3.611 3.960 -0.017 0.000 0.413 35 G HA3 -0.339 3.611 3.960 -0.017 0.000 0.413 35 G C 0.134 175.111 174.900 0.129 0.000 1.335 35 G CA 0.512 45.604 45.100 -0.014 0.000 0.917 35 G HN 0.259 nan 8.290 nan 0.000 0.552 36 F N 0.681 120.652 119.950 0.035 0.000 2.069 36 F HA -0.029 4.488 4.527 -0.017 0.000 0.298 36 F C 3.233 179.059 175.800 0.044 0.000 1.113 36 F CA 1.975 60.001 58.000 0.045 0.000 1.214 36 F CB -1.515 37.508 39.000 0.040 0.000 0.978 36 F HN 0.632 nan 8.300 nan 0.000 0.474 37 A N 0.205 123.170 122.820 0.242 0.000 2.042 37 A HA -0.151 4.159 4.320 -0.017 0.000 0.222 37 A C 2.565 180.205 177.584 0.093 0.000 1.167 37 A CA 1.940 54.060 52.037 0.138 0.000 0.649 37 A CB -1.532 17.525 19.000 0.095 0.000 0.809 37 A HN 0.439 nan 8.150 nan 0.000 0.457 38 G N -0.786 108.064 108.800 0.084 0.000 2.404 38 G HA2 -0.031 3.919 3.960 -0.017 0.000 0.214 38 G HA3 -0.031 3.919 3.960 -0.017 0.000 0.214 38 G C 1.470 176.383 174.900 0.021 0.000 1.189 38 G CA 1.036 46.157 45.100 0.034 0.000 0.789 38 G HN 0.323 nan 8.290 nan 0.000 0.533 39 V N 1.888 121.842 119.914 0.067 0.000 2.392 39 V HA -0.166 3.944 4.120 -0.017 0.000 0.249 39 V C 3.324 179.467 176.094 0.082 0.000 1.059 39 V CA 1.950 64.291 62.300 0.068 0.000 1.051 39 V CB -0.946 30.985 31.823 0.181 0.000 0.658 39 V HN 0.473 nan 8.190 nan 0.000 0.455 40 A N 0.163 123.036 122.820 0.088 0.000 1.883 40 A HA -0.223 4.087 4.320 -0.017 0.000 0.217 40 A C 2.186 179.752 177.584 -0.029 0.000 1.186 40 A CA 2.291 54.351 52.037 0.038 0.000 0.624 40 A CB -0.606 18.458 19.000 0.106 0.000 0.822 40 A HN 0.467 nan 8.150 nan 0.000 0.444 41 L N -0.248 120.975 121.223 -0.001 0.000 2.005 41 L HA -0.008 4.322 4.340 -0.017 0.000 0.207 41 L C 2.666 179.507 176.870 -0.049 0.000 1.072 41 L CA 2.311 57.147 54.840 -0.008 0.000 0.744 41 L CB -1.192 40.868 42.059 0.002 0.000 0.895 41 L HN 0.370 nan 8.230 nan 0.000 0.433 42 A N -0.462 122.296 122.820 -0.103 0.000 1.881 42 A HA -0.311 3.999 4.320 -0.017 0.000 0.219 42 A C 2.203 179.630 177.584 -0.261 0.000 1.215 42 A CA 2.512 54.423 52.037 -0.211 0.000 0.648 42 A CB -1.423 17.388 19.000 -0.315 0.000 0.832 42 A HN 0.493 nan 8.150 nan 0.000 0.455 43 F N 0.102 119.872 119.950 -0.301 0.000 2.069 43 F HA -0.094 4.423 4.527 -0.017 0.000 0.298 43 F C 2.735 178.412 175.800 -0.206 0.000 1.113 43 F CA 1.552 59.342 58.000 -0.350 0.000 1.214 43 F CB -1.042 37.496 39.000 -0.771 0.000 0.978 43 F HN 0.280 nan 8.300 nan 0.000 0.474 44 G N -0.107 108.702 108.800 0.015 0.000 2.440 44 G HA2 -0.232 3.718 3.960 -0.017 0.000 0.218 44 G HA3 -0.232 3.718 3.960 -0.017 0.000 0.218 44 G C 1.795 176.750 174.900 0.092 0.000 1.154 44 G CA 0.956 46.097 45.100 0.068 0.000 0.767 44 G HN 0.328 nan 8.290 nan 0.000 0.552 45 L N 1.170 122.423 121.223 0.050 0.000 2.083 45 L HA -0.123 4.207 4.340 -0.017 0.000 0.209 45 L C 3.384 180.335 176.870 0.135 0.000 1.083 45 L CA 1.818 56.709 54.840 0.085 0.000 0.752 45 L CB -0.957 41.127 42.059 0.042 0.000 0.899 45 L HN 0.489 nan 8.230 nan 0.000 0.433 46 T N -3.340 111.245 114.554 0.052 0.000 2.881 46 T HA -0.119 4.221 4.350 -0.017 0.000 0.270 46 T C 1.685 176.546 174.700 0.268 0.000 1.068 46 T CA 1.292 63.454 62.100 0.103 0.000 1.131 46 T CB -0.461 68.322 68.868 -0.143 0.000 0.871 46 T HN 0.124 nan 8.240 nan 0.000 0.479 47 V N 0.915 120.973 119.914 0.240 0.000 2.599 47 V HA 0.189 4.299 4.120 -0.017 0.000 0.245 47 V C 2.516 178.766 176.094 0.260 0.000 1.046 47 V CA 1.036 63.537 62.300 0.334 0.000 1.065 47 V CB -0.466 31.566 31.823 0.349 0.000 0.703 47 V HN 0.475 nan 8.190 nan 0.000 0.464 48 L N 0.718 122.051 121.223 0.184 0.000 2.027 48 L HA -0.159 4.170 4.340 -0.017 0.000 0.206 48 L C 2.757 179.731 176.870 0.174 0.000 1.074 48 L CA 2.433 57.331 54.840 0.097 0.000 0.745 48 L CB -0.497 41.650 42.059 0.148 0.000 0.898 48 L HN 0.593 nan 8.230 nan 0.000 0.433 49 T N -2.727 112.002 114.554 0.292 0.000 2.821 49 T HA -0.229 4.111 4.350 -0.017 0.000 0.267 49 T C 1.740 176.591 174.700 0.252 0.000 1.046 49 T CA 1.380 63.684 62.100 0.341 0.000 1.139 49 T CB -0.293 68.776 68.868 0.335 0.000 0.871 49 T HN 0.243 nan 8.240 nan 0.000 0.454 50 M N 1.869 121.599 119.600 0.218 0.000 2.236 50 M HA 0.442 4.912 4.480 -0.017 0.000 0.266 50 M C 2.493 178.966 176.300 0.288 0.000 1.070 50 M CA 0.941 56.296 55.300 0.092 0.000 1.137 50 M CB -0.900 31.622 32.600 -0.130 0.000 1.378 50 M HN 0.388 nan 8.290 nan 0.000 0.426 51 A N -0.814 122.218 122.820 0.355 0.000 1.972 51 A HA -0.149 4.161 4.320 -0.017 0.000 0.219 51 A C 1.865 179.516 177.584 0.112 0.000 1.169 51 A CA 1.518 53.689 52.037 0.223 0.000 0.635 51 A CB -1.020 17.978 19.000 -0.005 0.000 0.810 51 A HN 0.475 nan 8.150 nan 0.000 0.446 52 F N -0.191 119.855 119.950 0.161 0.000 2.118 52 F HA 0.084 4.600 4.527 -0.018 0.000 0.293 52 F C 2.788 178.683 175.800 0.159 0.000 1.102 52 F CA 0.577 58.650 58.000 0.122 0.000 1.247 52 F CB -0.923 38.117 39.000 0.067 0.000 1.017 52 F HN 0.238 nan 8.300 nan 0.000 0.475 53 A N -0.063 122.936 122.820 0.297 0.000 1.858 53 A HA -0.127 4.183 4.320 -0.017 0.000 0.216 53 A C 2.020 179.665 177.584 0.102 0.000 1.190 53 A CA 2.880 55.012 52.037 0.159 0.000 0.617 53 A CB -1.114 17.879 19.000 -0.013 0.000 0.827 53 A HN 0.296 nan 8.150 nan 0.000 0.443 54 V N -3.992 115.947 119.914 0.041 0.000 3.548 54 V HA 0.387 4.497 4.120 -0.017 0.000 0.279 54 V C 2.017 178.061 176.094 -0.084 0.000 1.446 54 V CA 0.754 62.978 62.300 -0.126 0.000 1.023 54 V CB -0.624 31.181 31.823 -0.029 0.000 0.820 54 V HN 0.405 nan 8.190 nan 0.000 0.438 55 G N 2.091 110.958 108.800 0.113 0.000 2.485 55 G HA2 -0.315 3.635 3.960 -0.017 0.000 0.221 55 G HA3 -0.315 3.635 3.960 -0.017 0.000 0.221 55 G C 1.176 176.101 174.900 0.041 0.000 1.115 55 G CA 1.626 46.768 45.100 0.071 0.000 0.751 55 G HN 1.003 nan 8.290 nan 0.000 0.567 56 H N -0.906 118.210 119.070 0.076 0.000 2.556 56 H HA 0.340 4.885 4.556 -0.018 0.000 0.273 56 H C 1.601 176.965 175.328 0.061 0.000 1.030 56 H CA -0.032 56.053 56.048 0.061 0.000 1.156 56 H CB 0.110 29.907 29.762 0.060 0.000 1.326 56 H HN 0.296 nan 8.280 nan 0.000 0.609 57 I N -0.195 120.259 120.570 -0.194 0.000 3.578 57 I HA 0.037 4.197 4.170 -0.017 0.000 0.238 57 I C 2.014 178.133 176.117 0.004 0.000 1.080 57 I CA 0.870 62.103 61.300 -0.112 0.000 1.538 57 I CB -0.887 37.004 38.000 -0.183 0.000 1.477 57 I HN 0.493 nan 8.210 nan 0.000 0.464 58 S N 0.881 116.573 115.700 -0.012 0.000 2.371 58 S HA 0.259 4.719 4.470 -0.017 0.000 0.159 58 S C 1.383 176.032 174.600 0.082 0.000 1.281 58 S CA 0.604 58.835 58.200 0.052 0.000 2.161 58 S CB -0.379 62.725 63.200 -0.159 0.000 0.406 58 S HN 0.350 nan 8.310 nan 0.000 0.374 59 G N -1.748 107.052 108.800 -0.000 0.000 3.215 59 G HA2 0.482 4.432 3.960 -0.017 0.000 0.236 59 G HA3 0.482 4.432 3.960 -0.017 0.000 0.236 59 G C 0.803 175.714 174.900 0.018 0.000 1.029 59 G CA 0.303 45.464 45.100 0.102 0.000 0.909 59 G HN 1.778 nan 8.290 nan 0.000 0.543 60 G N 0.302 108.940 108.800 -0.270 0.000 2.204 60 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.244 60 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.244 60 G C 0.647 174.926 174.900 -1.035 0.000 1.062 60 G CA 0.630 45.239 45.100 -0.818 0.000 0.798 60 G HN 0.613 nan 8.290 nan 0.000 0.496 61 H N -0.875 117.598 119.070 -0.996 0.000 2.281 61 H HA 0.149 4.695 4.556 -0.016 0.000 0.310 61 H C 2.008 177.091 175.328 -0.408 0.000 1.052 61 H CA 0.822 56.547 56.048 -0.540 0.000 1.331 61 H CB -0.033 29.598 29.762 -0.218 0.000 1.419 61 H HN 0.664 nan 8.280 nan 0.000 0.518 62 F N -0.542 119.514 119.950 0.177 0.000 2.871 62 F HA -0.251 4.265 4.527 -0.018 0.000 0.326 62 F C 0.315 176.187 175.800 0.119 0.000 0.675 62 F CA 0.174 58.248 58.000 0.124 0.000 1.188 62 F CB -1.271 37.816 39.000 0.145 0.000 1.567 62 F HN 0.286 nan 8.300 nan 0.000 0.325 63 N N -0.040 118.805 118.700 0.242 0.000 2.397 63 N HA 0.292 5.021 4.740 -0.017 0.000 0.291 63 N C -2.222 173.352 175.510 0.105 0.000 1.065 63 N CA -1.828 51.311 53.050 0.149 0.000 0.884 63 N CB 2.345 40.933 38.487 0.168 0.000 1.551 63 N HN -0.368 nan 8.380 nan 0.000 0.487 64 P HA -0.016 nan 4.420 nan 0.000 0.217 64 P C 0.797 178.133 177.300 0.060 0.000 1.150 64 P CA 1.197 64.342 63.100 0.074 0.000 0.832 64 P CB 0.321 32.027 31.700 0.009 0.000 0.787 65 A N -1.008 121.820 122.820 0.013 0.000 2.119 65 A HA -0.037 4.273 4.320 -0.017 0.000 0.217 65 A C 2.073 179.681 177.584 0.040 0.000 1.153 65 A CA 1.102 53.158 52.037 0.033 0.000 0.692 65 A CB -1.246 17.757 19.000 0.005 0.000 0.799 65 A HN 0.062 nan 8.150 nan 0.000 0.458 66 V N -1.152 118.766 119.914 0.007 0.000 2.992 66 V HA -0.077 4.033 4.120 -0.017 0.000 0.250 66 V C 2.456 178.385 176.094 -0.274 0.000 1.090 66 V CA 2.018 64.242 62.300 -0.127 0.000 1.101 66 V CB -0.352 31.367 31.823 -0.172 0.000 0.743 66 V HN 0.536 nan 8.190 nan 0.000 0.468 67 T N 0.281 114.766 114.554 -0.116 0.000 2.896 67 T HA 0.074 4.414 4.350 -0.017 0.000 0.263 67 T C 1.799 176.535 174.700 0.060 0.000 1.050 67 T CA 1.214 63.260 62.100 -0.091 0.000 1.140 67 T CB -0.044 68.916 68.868 0.154 0.000 0.877 67 T HN 0.303 nan 8.240 nan 0.000 0.457 68 I N 1.019 121.666 120.570 0.129 0.000 2.406 68 I HA 0.036 4.195 4.170 -0.017 0.000 0.249 68 I C 2.844 179.162 176.117 0.335 0.000 1.122 68 I CA 0.921 62.369 61.300 0.247 0.000 1.431 68 I CB -0.487 37.613 38.000 0.167 0.000 1.087 68 I HN 0.274 nan 8.210 nan 0.000 0.424 69 G N 0.943 109.850 108.800 0.178 0.000 2.408 69 G HA2 -0.154 3.796 3.960 -0.017 0.000 0.217 69 G HA3 -0.154 3.796 3.960 -0.017 0.000 0.217 69 G C 1.724 176.762 174.900 0.230 0.000 1.150 69 G CA 0.352 45.555 45.100 0.171 0.000 0.776 69 G HN 0.234 nan 8.290 nan 0.000 0.542 70 L N -1.120 120.164 121.223 0.102 0.000 2.141 70 L HA 0.028 4.357 4.340 -0.017 0.000 0.209 70 L C 2.545 179.548 176.870 0.221 0.000 1.094 70 L CA 0.844 55.701 54.840 0.027 0.000 0.763 70 L CB -0.254 41.648 42.059 -0.261 0.000 0.908 70 L HN 0.497 nan 8.230 nan 0.000 0.437 71 W N 1.042 122.433 121.300 0.152 0.000 2.352 71 W HA -0.259 4.391 4.660 -0.017 0.000 0.322 71 W C 2.479 179.079 176.519 0.134 0.000 1.208 71 W CA 1.791 59.248 57.345 0.187 0.000 1.286 71 W CB -0.478 29.096 29.460 0.189 0.000 1.167 71 W HN 0.066 nan 8.180 nan 0.000 0.469 72 A N 0.521 123.231 122.820 -0.183 0.000 2.131 72 A HA -0.026 4.283 4.320 -0.017 0.000 0.220 72 A C 2.051 179.471 177.584 -0.274 0.000 1.158 72 A CA 1.723 53.464 52.037 -0.494 0.000 0.665 72 A CB -1.518 17.444 19.000 -0.064 0.000 0.795 72 A HN 0.530 nan 8.150 nan 0.000 0.460 73 G N -2.325 106.449 108.800 -0.044 0.000 3.042 73 G HA2 0.368 4.318 3.960 -0.017 0.000 0.212 73 G HA3 0.368 4.318 3.960 -0.017 0.000 0.212 73 G C 1.160 176.097 174.900 0.062 0.000 1.166 73 G CA 0.466 45.620 45.100 0.089 0.000 0.767 73 G HN 1.560 nan 8.290 nan 0.000 0.546 74 G N -0.090 108.660 108.800 -0.083 0.000 2.184 74 G HA2 -0.303 3.647 3.960 -0.017 0.000 0.264 74 G HA3 -0.303 3.647 3.960 -0.017 0.000 0.264 74 G C 1.262 176.164 174.900 0.003 0.000 0.975 74 G CA 0.859 45.912 45.100 -0.078 0.000 0.642 74 G HN 0.494 nan 8.290 nan 0.000 0.536 75 R N -0.937 119.594 120.500 0.053 0.000 2.090 75 R HA 0.432 4.761 4.340 -0.017 0.000 0.219 75 R C 1.017 177.406 176.300 0.148 0.000 1.100 75 R CA 0.615 56.747 56.100 0.054 0.000 0.991 75 R CB -0.035 30.235 30.300 -0.050 0.000 0.893 75 R HN 0.418 nan 8.270 nan 0.000 0.443 76 F N 1.320 121.275 119.950 0.009 0.000 2.422 76 F HA 0.405 4.921 4.527 -0.018 0.000 0.333 76 F C -2.051 173.826 175.800 0.128 0.000 1.095 76 F CA -3.011 55.023 58.000 0.056 0.000 1.038 76 F CB 1.325 40.382 39.000 0.096 0.000 1.156 76 F HN -0.140 nan 8.300 nan 0.000 0.483 77 P HA 0.088 nan 4.420 nan 0.000 0.270 77 P C -0.212 176.914 177.300 -0.290 0.000 1.242 77 P CA 0.283 63.136 63.100 -0.413 0.000 0.768 77 P CB 1.135 32.517 31.700 -0.531 0.000 0.820 78 A N 4.911 127.785 122.820 0.090 0.000 2.032 78 A HA -0.260 4.050 4.320 -0.017 0.000 0.221 78 A C 1.760 179.295 177.584 -0.081 0.000 1.165 78 A CA 1.624 53.707 52.037 0.077 0.000 0.645 78 A CB -0.689 18.465 19.000 0.256 0.000 0.807 78 A HN 0.495 nan 8.150 nan 0.000 0.453 79 K N -0.190 120.150 120.400 -0.100 0.000 2.001 79 K HA -0.118 4.192 4.320 -0.017 0.000 0.208 79 K C 1.726 178.267 176.600 -0.099 0.000 1.048 79 K CA 1.572 57.805 56.287 -0.089 0.000 0.932 79 K CB -0.217 32.233 32.500 -0.082 0.000 0.715 79 K HN 0.580 nan 8.250 nan 0.000 0.437 80 E N 0.926 120.997 120.200 -0.215 0.000 2.418 80 E HA -0.078 4.262 4.350 -0.017 0.000 0.197 80 E C 1.839 178.477 176.600 0.063 0.000 1.026 80 E CA 0.268 56.580 56.400 -0.146 0.000 0.862 80 E CB 0.032 29.504 29.700 -0.381 0.000 0.799 80 E HN 0.045 nan 8.360 nan 0.000 0.518 81 V N 0.866 120.839 119.914 0.098 0.000 2.231 81 V HA -0.309 3.801 4.120 -0.017 0.000 0.248 81 V C 2.313 178.532 176.094 0.208 0.000 1.054 81 V CA 1.683 64.143 62.300 0.267 0.000 1.015 81 V CB -0.583 31.289 31.823 0.081 0.000 0.638 81 V HN 0.169 nan 8.190 nan 0.000 0.444 82 V N 0.786 120.767 119.914 0.111 0.000 2.332 82 V HA -0.219 3.890 4.120 -0.017 0.000 0.248 82 V C 2.644 178.831 176.094 0.155 0.000 1.055 82 V CA 2.266 64.631 62.300 0.109 0.000 1.038 82 V CB -1.527 30.327 31.823 0.051 0.000 0.651 82 V HN 0.642 nan 8.190 nan 0.000 0.450 83 G N -1.556 107.348 108.800 0.173 0.000 2.476 83 G HA2 -0.311 3.638 3.960 -0.017 0.000 0.218 83 G HA3 -0.311 3.638 3.960 -0.017 0.000 0.218 83 G C 1.445 176.481 174.900 0.227 0.000 1.164 83 G CA 1.195 46.403 45.100 0.179 0.000 0.768 83 G HN 0.464 nan 8.290 nan 0.000 0.560 84 Y N 0.796 121.152 120.300 0.093 0.000 2.081 84 Y HA -0.161 4.379 4.550 -0.017 0.000 0.280 84 Y C 3.198 179.143 175.900 0.076 0.000 1.163 84 Y CA 1.120 59.259 58.100 0.065 0.000 1.135 84 Y CB -0.860 37.637 38.460 0.061 0.000 0.970 84 Y HN 0.038 nan 8.280 nan 0.000 0.498 85 V N 0.222 120.304 119.914 0.280 0.000 2.282 85 V HA -0.349 3.761 4.120 -0.017 0.000 0.249 85 V C 2.317 178.523 176.094 0.187 0.000 1.057 85 V CA 2.072 64.507 62.300 0.225 0.000 1.032 85 V CB -0.834 31.129 31.823 0.234 0.000 0.645 85 V HN 0.371 nan 8.190 nan 0.000 0.447 86 I N 0.400 121.060 120.570 0.150 0.000 2.142 86 I HA -0.266 3.894 4.170 -0.017 0.000 0.240 86 I C 2.763 178.925 176.117 0.076 0.000 1.078 86 I CA 1.592 62.958 61.300 0.110 0.000 1.343 86 I CB -0.762 37.283 38.000 0.076 0.000 1.046 86 I HN 0.306 nan 8.210 nan 0.000 0.405 87 A N 0.436 123.277 122.820 0.036 0.000 1.927 87 A HA -0.319 3.991 4.320 -0.017 0.000 0.220 87 A C 2.228 179.809 177.584 -0.005 0.000 1.185 87 A CA 2.120 54.136 52.037 -0.036 0.000 0.639 87 A CB -0.773 18.154 19.000 -0.121 0.000 0.820 87 A HN 0.563 nan 8.150 nan 0.000 0.451 88 Q N -0.724 119.108 119.800 0.053 0.000 2.046 88 Q HA -0.078 4.252 4.340 -0.017 0.000 0.200 88 Q C 2.166 178.232 176.000 0.109 0.000 0.975 88 Q CA 1.576 57.436 55.803 0.095 0.000 0.836 88 Q CB -0.389 28.431 28.738 0.135 0.000 0.896 88 Q HN 0.515 nan 8.270 nan 0.000 0.428 89 V N 0.450 120.446 119.914 0.137 0.000 2.295 89 V HA -0.230 3.879 4.120 -0.017 0.000 0.246 89 V C 2.292 178.463 176.094 0.129 0.000 1.049 89 V CA 1.415 63.814 62.300 0.164 0.000 1.024 89 V CB -0.640 31.324 31.823 0.235 0.000 0.648 89 V HN 0.172 nan 8.190 nan 0.000 0.447 90 V N 1.267 121.237 119.914 0.093 0.000 2.252 90 V HA -0.263 3.847 4.120 -0.017 0.000 0.249 90 V C 2.722 178.861 176.094 0.076 0.000 1.056 90 V CA 2.476 64.818 62.300 0.069 0.000 1.022 90 V CB -1.609 30.227 31.823 0.021 0.000 0.641 90 V HN 0.616 nan 8.190 nan 0.000 0.445 91 G N -0.275 108.555 108.800 0.050 0.000 2.469 91 G HA2 -0.201 3.748 3.960 -0.017 0.000 0.220 91 G HA3 -0.201 3.748 3.960 -0.017 0.000 0.220 91 G C 1.588 176.578 174.900 0.151 0.000 1.136 91 G CA 1.093 46.248 45.100 0.092 0.000 0.759 91 G HN 0.626 nan 8.290 nan 0.000 0.562 92 G N 0.972 109.837 108.800 0.108 0.000 2.402 92 G HA2 -0.120 3.830 3.960 -0.017 0.000 0.216 92 G HA3 -0.120 3.830 3.960 -0.017 0.000 0.216 92 G C 1.655 176.613 174.900 0.096 0.000 1.162 92 G CA 0.893 46.038 45.100 0.075 0.000 0.777 92 G HN 0.306 nan 8.290 nan 0.000 0.539 93 I N 1.213 121.876 120.570 0.155 0.000 2.099 93 I HA -0.130 4.030 4.170 -0.017 0.000 0.239 93 I C 3.002 179.244 176.117 0.207 0.000 1.066 93 I CA 0.761 62.200 61.300 0.231 0.000 1.324 93 I CB -1.424 36.701 38.000 0.208 0.000 1.037 93 I HN 0.026 nan 8.210 nan 0.000 0.401 94 V N 1.502 121.527 119.914 0.185 0.000 2.546 94 V HA -0.277 3.833 4.120 -0.017 0.000 0.254 94 V C 2.737 178.953 176.094 0.204 0.000 1.076 94 V CA 1.742 64.173 62.300 0.219 0.000 1.087 94 V CB -1.271 30.703 31.823 0.252 0.000 0.674 94 V HN 0.486 nan 8.190 nan 0.000 0.470 95 A N 0.046 122.880 122.820 0.024 0.000 1.855 95 A HA 0.079 4.389 4.320 -0.017 0.000 0.213 95 A C 2.437 179.938 177.584 -0.138 0.000 1.195 95 A CA 1.466 53.309 52.037 -0.324 0.000 0.610 95 A CB -0.873 17.775 19.000 -0.586 0.000 0.837 95 A HN 0.547 nan 8.150 nan 0.000 0.444 96 A N -0.089 122.639 122.820 -0.153 0.000 2.024 96 A HA 0.119 4.429 4.320 -0.017 0.000 0.220 96 A C 2.368 179.613 177.584 -0.565 0.000 1.164 96 A CA 2.096 53.953 52.037 -0.300 0.000 0.643 96 A CB -0.837 18.028 19.000 -0.225 0.000 0.806 96 A HN 0.984 nan 8.150 nan 0.000 0.451 97 A N -0.118 122.504 122.820 -0.330 0.000 1.855 97 A HA 0.003 4.313 4.320 -0.017 0.000 0.215 97 A C 2.131 179.714 177.584 -0.001 0.000 1.191 97 A CA 1.418 53.360 52.037 -0.158 0.000 0.613 97 A CB -0.581 18.517 19.000 0.164 0.000 0.829 97 A HN 0.462 nan 8.150 nan 0.000 0.442 98 L N -0.839 120.436 121.223 0.086 0.000 2.093 98 L HA -0.135 4.194 4.340 -0.017 0.000 0.208 98 L C 2.556 179.531 176.870 0.176 0.000 1.085 98 L CA 0.919 55.859 54.840 0.167 0.000 0.755 98 L CB -0.588 41.613 42.059 0.237 0.000 0.904 98 L HN 0.462 nan 8.230 nan 0.000 0.435 99 L N -0.458 120.841 121.223 0.126 0.000 1.994 99 L HA -0.275 4.054 4.340 -0.017 0.000 0.208 99 L C 2.486 179.407 176.870 0.085 0.000 1.071 99 L CA 1.889 56.725 54.840 -0.007 0.000 0.745 99 L CB -0.979 40.964 42.059 -0.193 0.000 0.892 99 L HN 0.167 nan 8.230 nan 0.000 0.431 100 Y N -0.764 119.578 120.300 0.070 0.000 2.081 100 Y HA -0.293 4.247 4.550 -0.017 0.000 0.280 100 Y C 2.536 178.326 175.900 -0.183 0.000 1.163 100 Y CA 2.061 60.101 58.100 -0.100 0.000 1.135 100 Y CB -0.231 38.064 38.460 -0.276 0.000 0.970 100 Y HN 0.269 nan 8.280 nan 0.000 0.498 101 L N 0.821 122.165 121.223 0.202 0.000 1.971 101 L HA -0.295 4.035 4.340 -0.017 0.000 0.215 101 L C 2.311 179.154 176.870 -0.044 0.000 1.072 101 L CA 2.429 57.340 54.840 0.119 0.000 0.758 101 L CB -1.258 40.876 42.059 0.124 0.000 0.889 101 L HN 0.491 nan 8.230 nan 0.000 0.433 102 I N 0.377 120.920 120.570 -0.044 0.000 2.151 102 I HA -0.336 3.823 4.170 -0.017 0.000 0.243 102 I C 2.745 178.717 176.117 -0.241 0.000 1.080 102 I CA 1.527 62.771 61.300 -0.095 0.000 1.339 102 I CB -0.687 37.277 38.000 -0.059 0.000 1.039 102 I HN 0.359 nan 8.210 nan 0.000 0.409 103 A N -0.038 122.519 122.820 -0.440 0.000 2.024 103 A HA -0.185 4.125 4.320 -0.017 0.000 0.220 103 A C 2.350 179.389 177.584 -0.909 0.000 1.164 103 A CA 2.079 53.627 52.037 -0.816 0.000 0.643 103 A CB -0.603 17.556 19.000 -1.401 0.000 0.806 103 A HN 0.440 nan 8.150 nan 0.000 0.451 104 S N -0.657 114.651 115.700 -0.653 0.000 2.561 104 S HA 0.099 4.559 4.470 -0.017 0.000 0.225 104 S C 1.668 176.205 174.600 -0.105 0.000 0.977 104 S CA 0.486 58.518 58.200 -0.279 0.000 0.926 104 S CB -0.070 63.050 63.200 -0.132 0.000 0.769 104 S HN 0.743 nan 8.310 nan 0.000 0.533 105 G N 1.136 109.866 108.800 -0.118 0.000 2.920 105 G HA2 0.039 3.989 3.960 -0.017 0.000 0.208 105 G HA3 0.039 3.989 3.960 -0.017 0.000 0.208 105 G C 0.265 175.149 174.900 -0.027 0.000 1.159 105 G CA -0.035 45.036 45.100 -0.048 0.000 0.784 105 G HN 0.344 nan 8.290 nan 0.000 0.535 106 K N 0.595 120.976 120.400 -0.031 0.000 2.259 106 K HA 0.420 4.729 4.320 -0.017 0.000 0.252 106 K C -0.559 176.069 176.600 0.047 0.000 0.936 106 K CA -0.559 55.735 56.287 0.012 0.000 0.810 106 K CB 1.282 33.793 32.500 0.018 0.000 1.143 106 K HN -0.046 nan 8.250 nan 0.000 0.427 107 T N 1.621 116.199 114.554 0.041 0.000 2.916 107 T HA 0.245 4.585 4.350 -0.017 0.000 0.303 107 T C 0.957 175.689 174.700 0.053 0.000 1.025 107 T CA 1.028 63.154 62.100 0.043 0.000 1.142 107 T CB 0.855 69.738 68.868 0.025 0.000 0.947 107 T HN 0.900 nan 8.240 nan 0.000 0.544 108 G N 2.301 111.132 108.800 0.051 0.000 2.176 108 G HA2 -0.244 3.705 3.960 -0.017 0.000 0.253 108 G HA3 -0.244 3.705 3.960 -0.017 0.000 0.253 108 G C 0.080 175.006 174.900 0.043 0.000 0.979 108 G CA -0.111 45.008 45.100 0.032 0.000 0.641 108 G HN 0.724 nan 8.290 nan 0.000 0.530 109 F N 1.794 121.710 119.950 -0.056 0.000 2.539 109 F HA 0.520 5.037 4.527 -0.017 0.000 0.340 109 F C 0.197 175.935 175.800 -0.103 0.000 1.185 109 F CA 0.089 58.038 58.000 -0.086 0.000 1.333 109 F CB 1.024 39.943 39.000 -0.137 0.000 1.152 109 F HN 0.137 nan 8.300 nan 0.000 0.602 110 D N 3.332 122.880 120.400 -1.419 0.000 2.484 110 D HA 0.369 4.999 4.640 -0.017 0.000 0.206 110 D C 0.057 175.647 176.300 -1.182 0.000 1.322 110 D CA 0.155 53.545 54.000 -1.015 0.000 0.913 110 D CB 1.164 41.716 40.800 -0.413 0.000 1.559 110 D HN 0.679 nan 8.370 nan 0.000 0.565 111 A N 3.283 125.455 122.820 -1.080 0.000 1.851 111 A HA 0.281 4.591 4.320 -0.017 0.000 0.216 111 A C 1.609 179.070 177.584 -0.205 0.000 1.195 111 A CA 1.682 53.386 52.037 -0.555 0.000 0.622 111 A CB -0.945 17.928 19.000 -0.212 0.000 0.831 111 A HN 0.752 nan 8.150 nan 0.000 0.444 112 A N -2.648 120.086 122.820 -0.143 0.000 2.275 112 A HA 0.446 4.755 4.320 -0.017 0.000 0.276 112 A C 1.909 179.487 177.584 -0.009 0.000 1.232 112 A CA 1.121 53.133 52.037 -0.042 0.000 0.814 112 A CB -0.808 18.176 19.000 -0.027 0.000 1.145 112 A HN 2.335 nan 8.150 nan 0.000 0.508 113 A N -1.683 121.200 122.820 0.104 0.000 1.271 113 A HA -0.311 3.999 4.320 -0.017 0.000 0.306 113 A C 2.182 179.841 177.584 0.124 0.000 1.266 113 A CA 2.978 55.077 52.037 0.103 0.000 1.093 113 A CB -2.371 16.636 19.000 0.010 0.000 1.471 113 A HN 1.679 nan 8.150 nan 0.000 0.723 114 S N -0.579 115.143 115.700 0.036 0.000 2.419 114 S HA 0.211 4.671 4.470 -0.017 0.000 0.235 114 S C 2.451 177.168 174.600 0.195 0.000 1.019 114 S CA 2.195 60.443 58.200 0.080 0.000 0.982 114 S CB -0.598 62.598 63.200 -0.006 0.000 0.789 114 S HN 2.581 nan 8.310 nan 0.000 0.490 115 G N 0.325 109.258 108.800 0.221 0.000 2.184 115 G HA2 -0.357 3.593 3.960 -0.017 0.000 0.264 115 G HA3 -0.357 3.593 3.960 -0.017 0.000 0.264 115 G C 0.431 175.485 174.900 0.257 0.000 0.975 115 G CA 0.060 45.334 45.100 0.289 0.000 0.642 115 G HN 0.659 nan 8.290 nan 0.000 0.536 116 F N -0.555 119.438 119.950 0.072 0.000 3.021 116 F HA -0.154 4.362 4.527 -0.018 0.000 0.256 116 F C 1.683 177.531 175.800 0.081 0.000 0.976 116 F CA 1.589 59.654 58.000 0.109 0.000 0.861 116 F CB -0.884 38.205 39.000 0.148 0.000 0.778 116 F HN 2.134 nan 8.300 nan 0.000 0.765 117 A N -0.195 122.689 122.820 0.108 0.000 2.905 117 A HA -0.243 4.066 4.320 -0.017 0.000 0.260 117 A C 0.822 178.404 177.584 -0.002 0.000 1.398 117 A CA 1.075 53.124 52.037 0.021 0.000 0.840 117 A CB -2.040 16.907 19.000 -0.089 0.000 1.059 117 A HN 0.671 nan 8.150 nan 0.000 0.647 118 S N -0.085 115.641 115.700 0.043 0.000 2.592 118 S HA 0.383 4.843 4.470 -0.017 0.000 0.271 118 S C 0.455 175.072 174.600 0.028 0.000 1.326 118 S CA -0.142 58.036 58.200 -0.037 0.000 1.024 118 S CB 0.525 63.591 63.200 -0.223 0.000 0.921 118 S HN 0.648 nan 8.310 nan 0.000 0.527 119 N N 0.031 118.629 118.700 -0.171 0.000 2.518 119 N HA 0.614 5.343 4.740 -0.017 0.000 0.283 119 N C 0.104 175.644 175.510 0.051 0.000 1.119 119 N CA -0.355 52.466 53.050 -0.382 0.000 0.983 119 N CB 1.102 38.811 38.487 -1.297 0.000 1.139 119 N HN 0.681 nan 8.380 nan 0.000 0.465 120 G N 0.462 109.426 108.800 0.272 0.000 2.687 120 G HA2 0.565 4.515 3.960 -0.017 0.000 0.291 120 G HA3 0.565 4.515 3.960 -0.017 0.000 0.291 120 G C -2.099 173.041 174.900 0.400 0.000 1.420 120 G CA -0.641 44.731 45.100 0.454 0.000 0.796 120 G HN 0.579 nan 8.290 nan 0.000 0.485 121 Y N -1.890 118.516 120.300 0.177 0.000 2.470 121 Y HA 0.652 5.191 4.550 -0.017 0.000 0.341 121 Y C 0.359 176.242 175.900 -0.029 0.000 1.021 121 Y CA -1.187 56.935 58.100 0.038 0.000 1.025 121 Y CB 1.402 39.756 38.460 -0.176 0.000 1.266 121 Y HN 1.861 nan 8.280 nan 0.000 0.448 122 G N 3.015 111.871 108.800 0.094 0.000 2.697 122 G HA2 -0.021 3.929 3.960 -0.017 0.000 0.181 122 G HA3 -0.021 3.929 3.960 -0.017 0.000 0.181 122 G C 0.118 174.895 174.900 -0.205 0.000 0.306 122 G CA 1.043 46.135 45.100 -0.014 0.000 1.011 122 G HN 1.495 nan 8.290 nan 0.000 0.465 123 E N -0.094 119.952 120.200 -0.257 0.000 4.520 123 E HA -0.232 4.108 4.350 -0.017 0.000 0.303 123 E C 1.034 177.186 176.600 -0.745 0.000 0.697 123 E CA 2.446 58.562 56.400 -0.474 0.000 1.710 123 E CB -1.352 28.019 29.700 -0.549 0.000 1.812 123 E HN 1.002 nan 8.360 nan 0.000 0.436 124 H N -1.229 117.568 119.070 -0.454 0.000 2.575 124 H HA 0.486 5.032 4.556 -0.017 0.000 0.256 124 H C -0.481 174.595 175.328 -0.419 0.000 1.162 124 H CA 0.617 56.205 56.048 -0.766 0.000 0.969 124 H CB 0.627 29.602 29.762 -1.312 0.000 1.796 124 H HN 0.063 nan 8.280 nan 0.000 0.607 125 S N 1.320 116.951 115.700 -0.114 0.000 2.454 125 S HA 0.305 4.765 4.470 -0.017 0.000 0.306 125 S C -1.725 172.906 174.600 0.052 0.000 1.100 125 S CA -1.457 56.763 58.200 0.033 0.000 1.087 125 S CB 1.899 65.177 63.200 0.131 0.000 1.019 125 S HN -0.119 nan 8.310 nan 0.000 0.480 126 P HA -0.061 nan 4.420 nan 0.000 0.216 126 P C 1.144 178.543 177.300 0.165 0.000 1.154 126 P CA 1.548 64.719 63.100 0.117 0.000 0.865 126 P CB 0.014 31.767 31.700 0.087 0.000 0.789 127 G N -2.806 106.143 108.800 0.248 0.000 3.088 127 G HA2 0.328 4.278 3.960 -0.017 0.000 0.217 127 G HA3 0.328 4.278 3.960 -0.017 0.000 0.217 127 G C 0.782 175.782 174.900 0.166 0.000 1.159 127 G CA 0.308 45.605 45.100 0.329 0.000 0.760 127 G HN 0.441 nan 8.290 nan 0.000 0.550 128 G N -0.524 108.353 108.800 0.128 0.000 2.248 128 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.263 128 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.263 128 G C -0.123 174.738 174.900 -0.066 0.000 1.082 128 G CA -0.284 44.808 45.100 -0.013 0.000 0.863 128 G HN 0.416 nan 8.290 nan 0.000 0.495 129 Y N 1.185 121.487 120.300 0.003 0.000 2.304 129 Y HA 0.463 5.003 4.550 -0.017 0.000 0.328 129 Y C 1.503 177.422 175.900 0.032 0.000 1.123 129 Y CA 0.181 58.293 58.100 0.020 0.000 1.218 129 Y CB 1.205 39.685 38.460 0.033 0.000 1.207 129 Y HN 0.501 nan 8.280 nan 0.000 0.495 130 S N 3.890 119.655 115.700 0.110 0.000 2.558 130 S HA -0.090 4.370 4.470 -0.017 0.000 0.288 130 S C 1.325 175.988 174.600 0.106 0.000 1.318 130 S CA -0.607 57.644 58.200 0.084 0.000 1.056 130 S CB 0.543 63.770 63.200 0.044 0.000 0.853 130 S HN 1.023 nan 8.310 nan 0.000 0.505 131 M N 2.938 122.583 119.600 0.074 0.000 2.192 131 M HA -0.134 4.336 4.480 -0.017 0.000 0.259 131 M C 1.713 177.945 176.300 -0.114 0.000 1.071 131 M CA 1.668 56.889 55.300 -0.131 0.000 1.082 131 M CB -0.314 32.110 32.600 -0.293 0.000 1.373 131 M HN 0.827 nan 8.290 nan 0.000 0.408 132 L N -0.238 120.978 121.223 -0.011 0.000 2.017 132 L HA -0.156 4.174 4.340 -0.017 0.000 0.208 132 L C 2.141 179.051 176.870 0.066 0.000 1.073 132 L CA 2.167 57.024 54.840 0.029 0.000 0.745 132 L CB -1.224 40.855 42.059 0.033 0.000 0.894 132 L HN 0.367 nan 8.230 nan 0.000 0.432 133 S N 0.588 116.346 115.700 0.096 0.000 2.359 133 S HA -0.170 4.289 4.470 -0.017 0.000 0.224 133 S C 2.109 176.776 174.600 0.112 0.000 1.035 133 S CA 1.405 59.685 58.200 0.133 0.000 1.018 133 S CB -0.429 62.929 63.200 0.264 0.000 0.876 133 S HN 0.691 nan 8.310 nan 0.000 0.448 134 A N 0.759 123.661 122.820 0.137 0.000 2.019 134 A HA -0.039 4.271 4.320 -0.017 0.000 0.219 134 A C 2.056 179.776 177.584 0.225 0.000 1.164 134 A CA 1.193 53.342 52.037 0.187 0.000 0.644 134 A CB -0.483 18.658 19.000 0.234 0.000 0.805 134 A HN 0.421 nan 8.150 nan 0.000 0.449 135 L N -0.362 120.987 121.223 0.211 0.000 2.034 135 L HA -0.028 4.302 4.340 -0.017 0.000 0.203 135 L C 2.403 179.282 176.870 0.014 0.000 1.074 135 L CA 1.857 56.776 54.840 0.133 0.000 0.748 135 L CB -0.742 41.402 42.059 0.142 0.000 0.905 135 L HN 0.130 nan 8.230 nan 0.000 0.439 136 V N -0.791 119.142 119.914 0.031 0.000 2.231 136 V HA -0.316 3.793 4.120 -0.017 0.000 0.248 136 V C 2.598 178.687 176.094 -0.008 0.000 1.054 136 V CA 1.966 64.272 62.300 0.010 0.000 1.015 136 V CB -1.009 30.828 31.823 0.024 0.000 0.638 136 V HN 0.438 nan 8.190 nan 0.000 0.444 137 V N -0.387 119.524 119.914 -0.006 0.000 2.343 137 V HA -0.277 3.833 4.120 -0.017 0.000 0.247 137 V C 2.533 178.595 176.094 -0.053 0.000 1.051 137 V CA 2.695 64.974 62.300 -0.036 0.000 1.036 137 V CB -0.203 31.582 31.823 -0.064 0.000 0.654 137 V HN 0.659 nan 8.190 nan 0.000 0.451 138 E N -0.285 119.888 120.200 -0.045 0.000 2.106 138 E HA -0.138 4.202 4.350 -0.017 0.000 0.192 138 E C 2.068 178.612 176.600 -0.094 0.000 0.984 138 E CA 1.459 57.813 56.400 -0.077 0.000 0.806 138 E CB -0.309 29.340 29.700 -0.084 0.000 0.750 138 E HN 0.641 nan 8.360 nan 0.000 0.458 139 L N -0.640 120.529 121.223 -0.089 0.000 2.027 139 L HA -0.171 4.158 4.340 -0.017 0.000 0.206 139 L C 2.246 179.094 176.870 -0.037 0.000 1.074 139 L CA 0.879 55.676 54.840 -0.071 0.000 0.745 139 L CB -0.275 41.747 42.059 -0.061 0.000 0.898 139 L HN 0.114 nan 8.230 nan 0.000 0.433 140 V N 0.132 120.028 119.914 -0.030 0.000 2.255 140 V HA -0.328 3.782 4.120 -0.017 0.000 0.247 140 V C 2.346 178.434 176.094 -0.009 0.000 1.051 140 V CA 1.805 64.096 62.300 -0.015 0.000 1.018 140 V CB -0.473 31.342 31.823 -0.014 0.000 0.641 140 V HN 0.362 nan 8.190 nan 0.000 0.445 141 L N -0.230 120.974 121.223 -0.030 0.000 2.141 141 L HA -0.131 4.199 4.340 -0.017 0.000 0.209 141 L C 2.584 179.458 176.870 0.006 0.000 1.094 141 L CA 1.412 56.232 54.840 -0.033 0.000 0.763 141 L CB -0.563 41.436 42.059 -0.101 0.000 0.908 141 L HN 0.319 nan 8.230 nan 0.000 0.437 142 S N 0.036 115.733 115.700 -0.005 0.000 2.345 142 S HA -0.113 4.347 4.470 -0.017 0.000 0.219 142 S C 2.261 176.920 174.600 0.098 0.000 1.031 142 S CA 1.056 59.285 58.200 0.048 0.000 0.984 142 S CB -0.310 62.887 63.200 -0.005 0.000 0.874 142 S HN 0.476 nan 8.310 nan 0.000 0.451 143 A N 1.771 124.618 122.820 0.046 0.000 1.859 143 A HA -0.066 4.244 4.320 -0.017 0.000 0.217 143 A C 2.366 179.985 177.584 0.060 0.000 1.198 143 A CA 2.018 54.078 52.037 0.039 0.000 0.629 143 A CB -1.622 17.388 19.000 0.016 0.000 0.830 143 A HN 0.535 nan 8.150 nan 0.000 0.446 144 G N -1.877 106.966 108.800 0.071 0.000 2.432 144 G HA2 -0.201 3.749 3.960 -0.017 0.000 0.219 144 G HA3 -0.201 3.749 3.960 -0.017 0.000 0.219 144 G C 1.395 176.380 174.900 0.141 0.000 1.135 144 G CA 1.125 46.277 45.100 0.086 0.000 0.767 144 G HN 0.431 nan 8.290 nan 0.000 0.550 145 F N 1.057 120.999 119.950 -0.014 0.000 2.102 145 F HA 0.021 4.537 4.527 -0.017 0.000 0.298 145 F C 2.343 178.139 175.800 -0.008 0.000 1.105 145 F CA 0.736 58.727 58.000 -0.015 0.000 1.239 145 F CB -0.181 38.802 39.000 -0.029 0.000 0.991 145 F HN -0.020 nan 8.300 nan 0.000 0.474 146 L N -0.122 121.076 121.223 -0.041 0.000 2.109 146 L HA -0.169 4.161 4.340 -0.017 0.000 0.207 146 L C 2.541 179.401 176.870 -0.016 0.000 1.086 146 L CA 0.934 55.721 54.840 -0.089 0.000 0.760 146 L CB -1.531 40.539 42.059 0.019 0.000 0.910 146 L HN 0.250 nan 8.230 nan 0.000 0.437 147 L N -0.018 121.203 121.223 -0.004 0.000 2.043 147 L HA -0.200 4.130 4.340 -0.017 0.000 0.212 147 L C 2.484 179.350 176.870 -0.007 0.000 1.075 147 L CA 1.740 56.598 54.840 0.030 0.000 0.752 147 L CB -0.537 41.562 42.059 0.067 0.000 0.891 147 L HN 0.059 nan 8.230 nan 0.000 0.432 148 V N -0.134 119.758 119.914 -0.037 0.000 2.453 148 V HA -0.246 3.864 4.120 -0.017 0.000 0.247 148 V C 2.652 178.643 176.094 -0.172 0.000 1.048 148 V CA 1.279 63.541 62.300 -0.063 0.000 1.049 148 V CB -0.138 31.674 31.823 -0.017 0.000 0.672 148 V HN 0.319 nan 8.190 nan 0.000 0.457 149 I N -0.158 120.245 120.570 -0.279 0.000 2.127 149 I HA -0.296 3.864 4.170 -0.017 0.000 0.241 149 I C 2.552 178.449 176.117 -0.368 0.000 1.075 149 I CA 1.981 63.060 61.300 -0.368 0.000 1.334 149 I CB -0.533 37.171 38.000 -0.494 0.000 1.040 149 I HN 0.369 nan 8.210 nan 0.000 0.405 150 H N 0.311 119.096 119.070 -0.476 0.000 2.387 150 H HA -0.100 4.447 4.556 -0.017 0.000 0.299 150 H C 2.234 177.039 175.328 -0.872 0.000 1.090 150 H CA 1.559 57.185 56.048 -0.703 0.000 1.332 150 H CB -0.644 28.537 29.762 -0.969 0.000 1.386 150 H HN 0.346 nan 8.280 nan 0.000 0.516 151 G N -0.004 108.438 108.800 -0.597 0.000 2.453 151 G HA2 -0.241 3.709 3.960 -0.017 0.000 0.215 151 G HA3 -0.241 3.709 3.960 -0.017 0.000 0.215 151 G C 1.897 176.738 174.900 -0.098 0.000 1.201 151 G CA 0.917 45.868 45.100 -0.248 0.000 0.784 151 G HN 0.520 nan 8.290 nan 0.000 0.545 152 A N 0.365 123.125 122.820 -0.100 0.000 2.125 152 A HA 0.045 4.355 4.320 -0.017 0.000 0.219 152 A C 2.445 179.992 177.584 -0.062 0.000 1.156 152 A CA 2.490 54.498 52.037 -0.049 0.000 0.671 152 A CB -0.690 18.280 19.000 -0.049 0.000 0.794 152 A HN 0.584 nan 8.150 nan 0.000 0.459 153 T N -3.125 111.348 114.554 -0.135 0.000 3.060 153 T HA 0.072 4.411 4.350 -0.017 0.000 0.249 153 T C 0.532 175.179 174.700 -0.088 0.000 1.079 153 T CA 0.203 62.227 62.100 -0.126 0.000 1.013 153 T CB -0.296 68.449 68.868 -0.205 0.000 0.975 153 T HN 0.348 nan 8.240 nan 0.000 0.518 154 D N 2.900 123.264 120.400 -0.059 0.000 2.488 154 D HA -0.044 4.586 4.640 -0.017 0.000 0.238 154 D C 1.315 177.620 176.300 0.008 0.000 1.138 154 D CA 0.127 54.153 54.000 0.043 0.000 0.873 154 D CB 1.107 42.030 40.800 0.205 0.000 1.183 154 D HN 0.546 nan 8.370 nan 0.000 0.458 155 K N 2.902 123.246 120.400 -0.092 0.000 2.442 155 K HA -0.152 4.158 4.320 -0.017 0.000 0.199 155 K C 1.192 177.564 176.600 -0.380 0.000 1.044 155 K CA 1.146 57.273 56.287 -0.267 0.000 0.941 155 K CB -0.225 32.033 32.500 -0.403 0.000 0.759 155 K HN 0.336 nan 8.250 nan 0.000 0.472 156 F N 1.272 121.252 119.950 0.050 0.000 2.727 156 F HA 0.301 4.818 4.527 -0.016 0.000 0.302 156 F C 1.152 176.978 175.800 0.045 0.000 1.097 156 F CA -0.615 57.413 58.000 0.047 0.000 1.330 156 F CB 0.432 39.461 39.000 0.048 0.000 1.084 156 F HN 0.042 nan 8.300 nan 0.000 0.578 157 A N 0.248 123.163 122.820 0.158 0.000 2.264 157 A HA 0.535 4.845 4.320 -0.017 0.000 0.304 157 A C -2.181 175.464 177.584 0.102 0.000 1.100 157 A CA -1.573 50.535 52.037 0.117 0.000 0.839 157 A CB -0.332 18.722 19.000 0.090 0.000 1.121 157 A HN -0.070 nan 8.150 nan 0.000 0.496 158 P HA 0.174 nan 4.420 nan 0.000 0.250 158 P C -0.213 177.275 177.300 0.312 0.000 1.161 158 P CA 0.679 63.868 63.100 0.149 0.000 0.863 158 P CB -0.052 31.602 31.700 -0.077 0.000 0.827 159 A N 3.836 126.796 122.820 0.233 0.000 2.546 159 A HA 0.421 4.731 4.320 -0.017 0.000 0.243 159 A C 1.694 179.393 177.584 0.192 0.000 1.063 159 A CA 0.735 52.874 52.037 0.170 0.000 0.757 159 A CB -0.741 18.316 19.000 0.095 0.000 0.991 159 A HN 0.815 nan 8.150 nan 0.000 0.503 160 G N 0.968 109.832 108.800 0.106 0.000 2.241 160 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.244 160 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.244 160 G C 0.573 175.447 174.900 -0.043 0.000 0.998 160 G CA 0.741 45.841 45.100 -0.000 0.000 0.621 160 G HN 0.735 nan 8.290 nan 0.000 0.519 161 F N 1.583 121.598 119.950 0.109 0.000 2.664 161 F HA 0.480 4.997 4.527 -0.016 0.000 0.296 161 F C 2.800 178.621 175.800 0.035 0.000 1.125 161 F CA 1.204 59.270 58.000 0.110 0.000 1.444 161 F CB -0.171 38.878 39.000 0.082 0.000 1.114 161 F HN 0.319 nan 8.300 nan 0.000 0.576 162 A N 1.440 124.343 122.820 0.138 0.000 1.906 162 A HA -0.281 4.029 4.320 -0.017 0.000 0.222 162 A C -0.111 177.421 177.584 -0.086 0.000 1.282 162 A CA 2.424 54.465 52.037 0.007 0.000 0.675 162 A CB -2.110 16.866 19.000 -0.040 0.000 0.838 162 A HN 0.222 nan 8.150 nan 0.000 0.469 163 P HA -0.190 nan 4.420 nan 0.000 0.216 163 P C 1.446 178.600 177.300 -0.244 0.000 1.157 163 P CA 1.481 64.283 63.100 -0.496 0.000 0.880 163 P CB -0.191 30.565 31.700 -1.572 0.000 0.791 164 I N -1.087 119.438 120.570 -0.075 0.000 2.179 164 I HA -0.276 3.884 4.170 -0.017 0.000 0.242 164 I C 2.326 178.503 176.117 0.100 0.000 1.088 164 I CA 1.556 62.923 61.300 0.112 0.000 1.357 164 I CB -1.021 37.137 38.000 0.263 0.000 1.051 164 I HN -0.063 nan 8.210 nan 0.000 0.409 165 A N 1.884 124.757 122.820 0.089 0.000 1.834 165 A HA -0.199 4.111 4.320 -0.017 0.000 0.216 165 A C 2.225 179.848 177.584 0.065 0.000 1.203 165 A CA 1.677 53.757 52.037 0.072 0.000 0.621 165 A CB -0.787 18.241 19.000 0.046 0.000 0.841 165 A HN 0.277 nan 8.150 nan 0.000 0.446 166 I N 0.130 120.709 120.570 0.016 0.000 2.068 166 I HA -0.260 3.900 4.170 -0.017 0.000 0.238 166 I C 2.717 178.949 176.117 0.191 0.000 1.046 166 I CA 1.703 63.025 61.300 0.037 0.000 1.306 166 I CB -2.414 35.544 38.000 -0.070 0.000 1.023 166 I HN 0.380 nan 8.210 nan 0.000 0.399 167 G N 1.785 110.663 108.800 0.129 0.000 2.863 167 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.217 167 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.217 167 G C 1.768 176.765 174.900 0.162 0.000 1.315 167 G CA 1.312 46.506 45.100 0.157 0.000 0.796 167 G HN 0.403 nan 8.290 nan 0.000 0.669 168 L N 1.040 122.342 121.223 0.132 0.000 2.151 168 L HA -0.225 4.105 4.340 -0.017 0.000 0.215 168 L C 3.443 180.391 176.870 0.129 0.000 1.084 168 L CA 1.269 56.179 54.840 0.117 0.000 0.764 168 L CB -0.568 41.555 42.059 0.107 0.000 0.891 168 L HN 0.381 nan 8.230 nan 0.000 0.435 169 A N -0.111 122.811 122.820 0.170 0.000 1.917 169 A HA -0.253 4.057 4.320 -0.017 0.000 0.219 169 A C 2.212 179.906 177.584 0.182 0.000 1.182 169 A CA 2.006 54.168 52.037 0.209 0.000 0.633 169 A CB -0.696 18.486 19.000 0.303 0.000 0.819 169 A HN 0.336 nan 8.150 nan 0.000 0.448 170 L N -0.447 120.885 121.223 0.181 0.000 2.201 170 L HA -0.055 4.275 4.340 -0.017 0.000 0.212 170 L C 2.422 179.348 176.870 0.092 0.000 1.105 170 L CA 2.439 57.271 54.840 -0.013 0.000 0.775 170 L CB -0.882 41.154 42.059 -0.039 0.000 0.913 170 L HN 0.375 nan 8.230 nan 0.000 0.440 171 T N -0.465 114.138 114.554 0.083 0.000 2.777 171 T HA -0.158 4.182 4.350 -0.017 0.000 0.266 171 T C 1.751 176.502 174.700 0.086 0.000 1.040 171 T CA 1.484 63.624 62.100 0.066 0.000 1.141 171 T CB -0.300 68.603 68.868 0.059 0.000 0.868 171 T HN 0.292 nan 8.240 nan 0.000 0.444 172 L N 1.635 122.902 121.223 0.073 0.000 1.955 172 L HA -0.043 4.287 4.340 -0.017 0.000 0.213 172 L C 2.181 179.064 176.870 0.021 0.000 1.072 172 L CA 1.657 56.528 54.840 0.052 0.000 0.755 172 L CB -0.990 41.103 42.059 0.057 0.000 0.888 172 L HN 0.259 nan 8.230 nan 0.000 0.432 173 I N -0.659 119.904 120.570 -0.010 0.000 2.143 173 I HA -0.450 3.710 4.170 -0.017 0.000 0.245 173 I C 2.498 178.513 176.117 -0.170 0.000 1.068 173 I CA 1.961 63.194 61.300 -0.111 0.000 1.326 173 I CB -0.621 37.245 38.000 -0.223 0.000 1.028 173 I HN 0.472 nan 8.210 nan 0.000 0.412 174 H N 0.238 119.203 119.070 -0.174 0.000 2.326 174 H HA -0.081 4.464 4.556 -0.017 0.000 0.301 174 H C 2.172 177.419 175.328 -0.135 0.000 1.081 174 H CA 1.350 57.284 56.048 -0.190 0.000 1.334 174 H CB -0.249 29.418 29.762 -0.158 0.000 1.385 174 H HN 0.207 nan 8.280 nan 0.000 0.504 175 L N -0.162 121.097 121.223 0.059 0.000 2.261 175 L HA -0.167 4.163 4.340 -0.017 0.000 0.216 175 L C 1.697 178.562 176.870 -0.009 0.000 1.114 175 L CA 0.971 55.836 54.840 0.042 0.000 0.777 175 L CB -0.243 41.849 42.059 0.054 0.000 0.910 175 L HN 0.333 nan 8.230 nan 0.000 0.440 176 I N -1.580 118.957 120.570 -0.054 0.000 2.556 176 I HA -0.111 4.049 4.170 -0.017 0.000 0.251 176 I C 2.032 178.059 176.117 -0.150 0.000 1.105 176 I CA 1.097 62.349 61.300 -0.080 0.000 1.436 176 I CB -0.043 37.912 38.000 -0.076 0.000 1.139 176 I HN 0.169 nan 8.210 nan 0.000 0.438 177 S N 0.069 115.638 115.700 -0.218 0.000 2.539 177 S HA 0.227 4.687 4.470 -0.017 0.000 0.221 177 S C 1.744 176.146 174.600 -0.331 0.000 0.987 177 S CA -0.381 57.658 58.200 -0.268 0.000 0.929 177 S CB -0.000 63.042 63.200 -0.263 0.000 0.832 177 S HN 0.115 nan 8.310 nan 0.000 0.492 178 I N 3.034 123.373 120.570 -0.385 0.000 2.113 178 I HA -0.109 4.051 4.170 -0.017 0.000 0.242 178 I C -0.777 175.048 176.117 -0.487 0.000 1.057 178 I CA 1.189 62.173 61.300 -0.526 0.000 1.314 178 I CB -2.462 35.035 38.000 -0.838 0.000 1.022 178 I HN 0.215 nan 8.210 nan 0.000 0.408 179 P HA -0.085 nan 4.420 nan 0.000 0.219 179 P C 2.027 179.198 177.300 -0.215 0.000 1.146 179 P CA 1.003 63.996 63.100 -0.177 0.000 0.808 179 P CB 0.088 31.760 31.700 -0.047 0.000 0.779 180 V N -0.693 118.986 119.914 -0.391 0.000 2.278 180 V HA -0.110 4.000 4.120 -0.017 0.000 0.238 180 V C 2.176 178.235 176.094 -0.059 0.000 1.039 180 V CA 2.582 64.654 62.300 -0.380 0.000 1.017 180 V CB -1.714 29.853 31.823 -0.426 0.000 0.657 180 V HN 0.218 nan 8.190 nan 0.000 0.462 181 T N -4.345 110.175 114.554 -0.058 0.000 3.040 181 T HA 0.188 4.527 4.350 -0.017 0.000 0.266 181 T C 0.898 175.538 174.700 -0.101 0.000 1.005 181 T CA 0.429 62.568 62.100 0.066 0.000 0.906 181 T CB -0.057 68.971 68.868 0.266 0.000 1.082 181 T HN 0.345 nan 8.240 nan 0.000 0.531 182 N N 0.910 119.492 118.700 -0.197 0.000 2.901 182 N HA -0.171 4.559 4.740 -0.017 0.000 0.248 182 N C -0.641 174.652 175.510 -0.361 0.000 1.044 182 N CA 1.308 54.203 53.050 -0.259 0.000 0.847 182 N CB -2.100 36.302 38.487 -0.142 0.000 1.127 182 N HN 0.735 nan 8.380 nan 0.000 0.562 183 T N -1.119 113.194 114.554 -0.403 0.000 0.546 183 T HA -0.143 4.197 4.350 -0.017 0.000 0.773 183 T C 0.643 175.003 174.700 -0.568 0.000 0.992 183 T CA 1.335 63.096 62.100 -0.564 0.000 4.074 183 T CB -0.737 67.541 68.868 -0.983 0.000 2.301 183 T HN 0.652 nan 8.240 nan 0.000 0.397 184 S N 1.103 116.523 115.700 -0.466 0.000 3.799 184 S HA 0.456 4.915 4.470 -0.017 0.000 0.170 184 S C 1.293 175.691 174.600 -0.336 0.000 0.840 184 S CA 0.845 58.806 58.200 -0.397 0.000 1.025 184 S CB 0.227 63.244 63.200 -0.306 0.000 1.455 184 S HN 1.678 nan 8.310 nan 0.000 0.804 185 V N 2.371 122.150 119.914 -0.224 0.000 2.471 185 V HA -0.143 3.967 4.120 -0.017 0.000 0.132 185 V C -0.260 175.733 176.094 -0.168 0.000 0.451 185 V CA 1.467 63.646 62.300 -0.200 0.000 1.274 185 V CB -2.098 29.543 31.823 -0.303 0.000 1.494 185 V HN 0.731 nan 8.190 nan 0.000 1.012 186 N N -0.387 118.198 118.700 -0.193 0.000 2.701 186 N HA 0.244 4.974 4.740 -0.017 0.000 0.258 186 N C -1.457 173.886 175.510 -0.277 0.000 1.262 186 N CA -0.829 52.117 53.050 -0.173 0.000 0.780 186 N CB 2.209 40.632 38.487 -0.107 0.000 1.380 186 N HN 0.092 nan 8.380 nan 0.000 0.548 187 P HA -0.117 nan 4.420 nan 0.000 0.221 187 P C 0.996 177.889 177.300 -0.679 0.000 1.145 187 P CA 0.829 63.372 63.100 -0.927 0.000 0.795 187 P CB 0.494 31.103 31.700 -1.818 0.000 0.775 188 A N 1.118 123.727 122.820 -0.353 0.000 1.854 188 A HA -0.152 4.157 4.320 -0.017 0.000 0.214 188 A C 2.558 180.132 177.584 -0.016 0.000 1.192 188 A CA 1.315 53.305 52.037 -0.078 0.000 0.611 188 A CB -1.245 17.761 19.000 0.010 0.000 0.832 188 A HN 0.020 nan 8.150 nan 0.000 0.442 189 R N 0.262 120.738 120.500 -0.041 0.000 2.105 189 R HA -0.119 4.211 4.340 -0.017 0.000 0.239 189 R C 2.096 178.370 176.300 -0.043 0.000 1.135 189 R CA 2.096 58.187 56.100 -0.014 0.000 0.967 189 R CB -0.577 29.718 30.300 -0.007 0.000 0.861 189 R HN 0.459 nan 8.270 nan 0.000 0.442 190 S N 0.150 115.788 115.700 -0.104 0.000 2.348 190 S HA -0.107 4.353 4.470 -0.017 0.000 0.221 190 S C 1.905 176.529 174.600 0.039 0.000 1.033 190 S CA 1.890 60.031 58.200 -0.098 0.000 1.010 190 S CB -0.424 62.696 63.200 -0.133 0.000 0.891 190 S HN 0.484 nan 8.310 nan 0.000 0.442 191 T N 2.758 117.387 114.554 0.125 0.000 2.580 191 T HA -0.198 4.142 4.350 -0.017 0.000 0.265 191 T C 2.099 176.919 174.700 0.200 0.000 1.063 191 T CA 1.551 63.799 62.100 0.246 0.000 1.170 191 T CB -0.933 68.163 68.868 0.380 0.000 0.863 191 T HN 0.471 nan 8.240 nan 0.000 0.418 192 A N 1.524 124.456 122.820 0.186 0.000 1.887 192 A HA -0.249 4.060 4.320 -0.017 0.000 0.225 192 A C 2.679 180.459 177.584 0.328 0.000 1.464 192 A CA 3.575 55.749 52.037 0.228 0.000 0.717 192 A CB -1.587 17.487 19.000 0.123 0.000 0.848 192 A HN 0.690 nan 8.150 nan 0.000 0.477 193 V N -2.545 117.482 119.914 0.189 0.000 2.515 193 V HA 0.041 4.151 4.120 -0.017 0.000 0.250 193 V C 2.587 178.876 176.094 0.326 0.000 1.058 193 V CA 1.914 64.369 62.300 0.258 0.000 1.064 193 V CB -1.712 30.100 31.823 -0.019 0.000 0.675 193 V HN 0.767 nan 8.190 nan 0.000 0.461 194 A N 1.322 124.232 122.820 0.150 0.000 1.908 194 A HA -0.119 4.191 4.320 -0.017 0.000 0.218 194 A C 2.204 179.826 177.584 0.063 0.000 1.181 194 A CA 2.229 54.287 52.037 0.036 0.000 0.627 194 A CB -0.680 18.340 19.000 0.033 0.000 0.818 194 A HN 0.488 nan 8.150 nan 0.000 0.445 195 I N -1.152 119.487 120.570 0.115 0.000 2.236 195 I HA -0.252 3.907 4.170 -0.017 0.000 0.249 195 I C 1.860 177.836 176.117 -0.235 0.000 1.102 195 I CA 1.625 62.880 61.300 -0.075 0.000 1.365 195 I CB -1.643 36.266 38.000 -0.152 0.000 1.051 195 I HN 0.326 nan 8.210 nan 0.000 0.420 196 F N 0.032 120.021 119.950 0.066 0.000 2.765 196 F HA 0.092 4.609 4.527 -0.018 0.000 0.302 196 F C 2.414 178.218 175.800 0.007 0.000 1.111 196 F CA 0.126 58.128 58.000 0.003 0.000 1.359 196 F CB -0.407 38.626 39.000 0.055 0.000 1.097 196 F HN 0.083 nan 8.300 nan 0.000 0.577 197 Q N 0.765 120.633 119.800 0.113 0.000 2.061 197 Q HA 0.080 4.410 4.340 -0.017 0.000 0.195 197 Q C 1.925 177.852 176.000 -0.122 0.000 0.967 197 Q CA 1.388 57.153 55.803 -0.063 0.000 0.829 197 Q CB -0.424 28.156 28.738 -0.263 0.000 0.900 197 Q HN 0.414 nan 8.270 nan 0.000 0.450 198 G N 0.158 108.876 108.800 -0.136 0.000 2.225 198 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.267 198 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.267 198 G C 0.388 175.223 174.900 -0.110 0.000 1.024 198 G CA 0.990 46.020 45.100 -0.118 0.000 0.784 198 G HN 0.699 nan 8.290 nan 0.000 0.507 199 G N -0.706 107.979 108.800 -0.192 0.000 3.259 199 G HA2 0.498 4.448 3.960 -0.017 0.000 0.193 199 G HA3 0.498 4.448 3.960 -0.017 0.000 0.193 199 G C 1.286 176.112 174.900 -0.122 0.000 1.457 199 G CA 0.475 45.500 45.100 -0.126 0.000 0.771 199 G HN 0.665 nan 8.290 nan 0.000 0.765 200 W N 1.225 122.457 121.300 -0.114 0.000 2.342 200 W HA 0.052 4.702 4.660 -0.016 0.000 0.297 200 W C 2.026 178.450 176.519 -0.158 0.000 1.213 200 W CA 1.597 58.802 57.345 -0.234 0.000 1.251 200 W CB -1.226 27.792 29.460 -0.737 0.000 1.136 200 W HN 0.376 nan 8.180 nan 0.000 0.526 201 A N 2.107 124.371 122.820 -0.927 0.000 1.917 201 A HA -0.189 4.121 4.320 -0.017 0.000 0.219 201 A C 2.308 179.814 177.584 -0.131 0.000 1.182 201 A CA 2.416 53.984 52.037 -0.783 0.000 0.633 201 A CB -1.121 17.273 19.000 -1.010 0.000 0.819 201 A HN 0.416 nan 8.150 nan 0.000 0.448 202 L N -1.206 119.961 121.223 -0.093 0.000 2.179 202 L HA -0.124 4.206 4.340 -0.017 0.000 0.208 202 L C 2.532 179.506 176.870 0.173 0.000 1.096 202 L CA 1.132 56.007 54.840 0.058 0.000 0.779 202 L CB -0.485 41.582 42.059 0.013 0.000 0.922 202 L HN 0.478 nan 8.230 nan 0.000 0.443 203 E N 0.069 120.375 120.200 0.176 0.000 2.047 203 E HA -0.235 4.105 4.350 -0.017 0.000 0.191 203 E C 1.995 178.874 176.600 0.466 0.000 0.987 203 E CA 1.122 57.683 56.400 0.269 0.000 0.799 203 E CB -0.024 29.810 29.700 0.224 0.000 0.752 203 E HN 0.570 nan 8.360 nan 0.000 0.449 204 Q N 0.437 120.488 119.800 0.418 0.000 2.424 204 Q HA 0.042 4.372 4.340 -0.017 0.000 0.204 204 Q C 2.161 178.365 176.000 0.340 0.000 0.933 204 Q CA -0.069 56.001 55.803 0.445 0.000 0.929 204 Q CB 0.145 29.069 28.738 0.311 0.000 1.037 204 Q HN 0.248 nan 8.270 nan 0.000 0.511 205 L N 2.094 123.569 121.223 0.420 0.000 2.064 205 L HA -0.223 4.107 4.340 -0.017 0.000 0.216 205 L C 2.167 179.330 176.870 0.489 0.000 1.077 205 L CA 2.153 57.269 54.840 0.461 0.000 0.766 205 L CB -0.893 41.395 42.059 0.381 0.000 0.890 205 L HN 0.605 nan 8.230 nan 0.000 0.435 206 W N -0.580 120.965 121.300 0.408 0.000 2.321 206 W HA -0.320 4.330 4.660 -0.017 0.000 0.306 206 W C 2.238 178.978 176.519 0.368 0.000 1.217 206 W CA 0.917 58.474 57.345 0.354 0.000 1.257 206 W CB -2.099 27.488 29.460 0.212 0.000 1.145 206 W HN 0.178 nan 8.180 nan 0.000 0.509 207 F N 1.834 120.816 119.950 -1.614 0.000 2.087 207 F HA -0.215 4.302 4.527 -0.017 0.000 0.299 207 F C 1.891 177.168 175.800 -0.872 0.000 1.100 207 F CA 1.901 58.825 58.000 -1.793 0.000 1.226 207 F CB -1.103 36.773 39.000 -1.874 0.000 0.983 207 F HN -0.251 nan 8.300 nan 0.000 0.479 208 F N -1.823 118.026 119.950 -0.168 0.000 2.802 208 F HA -0.018 4.499 4.527 -0.017 0.000 0.302 208 F C 1.072 176.702 175.800 -0.282 0.000 1.211 208 F CA 0.152 58.020 58.000 -0.219 0.000 1.431 208 F CB -1.107 37.836 39.000 -0.095 0.000 1.114 208 F HN 0.048 nan 8.300 nan 0.000 0.567 209 W N -1.732 119.538 121.300 -0.049 0.000 3.330 209 W HA 0.097 4.747 4.660 -0.018 0.000 0.243 209 W C 2.381 178.883 176.519 -0.028 0.000 0.954 209 W CA 0.856 58.215 57.345 0.023 0.000 2.074 209 W CB -0.881 28.639 29.460 0.099 0.000 1.096 209 W HN -0.261 nan 8.180 nan 0.000 0.643 210 V N 0.580 120.629 119.914 0.225 0.000 2.233 210 V HA -0.275 3.835 4.120 -0.017 0.000 0.247 210 V C 1.684 177.739 176.094 -0.064 0.000 1.050 210 V CA 2.761 65.132 62.300 0.119 0.000 1.010 210 V CB -1.110 30.833 31.823 0.200 0.000 0.637 210 V HN 0.032 nan 8.190 nan 0.000 0.444 211 V N 0.870 120.598 119.914 -0.309 0.000 2.219 211 V HA -0.201 3.909 4.120 -0.017 0.000 0.248 211 V C 0.511 176.466 176.094 -0.232 0.000 1.053 211 V CA 3.134 65.193 62.300 -0.401 0.000 1.009 211 V CB -2.437 28.865 31.823 -0.868 0.000 0.636 211 V HN 0.507 nan 8.190 nan 0.000 0.445 212 P HA -0.127 nan 4.420 nan 0.000 0.215 212 P C 1.854 179.121 177.300 -0.054 0.000 1.153 212 P CA 1.411 64.437 63.100 -0.124 0.000 0.853 212 P CB -0.085 31.530 31.700 -0.141 0.000 0.788 213 I N -0.968 119.586 120.570 -0.026 0.000 2.127 213 I HA -0.179 3.980 4.170 -0.017 0.000 0.241 213 I C 2.341 178.488 176.117 0.051 0.000 1.075 213 I CA 1.566 62.892 61.300 0.044 0.000 1.334 213 I CB -1.677 36.388 38.000 0.109 0.000 1.040 213 I HN -0.136 nan 8.210 nan 0.000 0.405 214 V N 1.523 121.454 119.914 0.030 0.000 2.250 214 V HA -0.285 3.825 4.120 -0.017 0.000 0.250 214 V C 2.718 178.823 176.094 0.020 0.000 1.060 214 V CA 2.355 64.673 62.300 0.030 0.000 1.030 214 V CB -1.551 30.273 31.823 0.002 0.000 0.643 214 V HN 0.561 nan 8.190 nan 0.000 0.445 215 G N -0.386 108.408 108.800 -0.010 0.000 2.459 215 G HA2 -0.180 3.770 3.960 -0.017 0.000 0.217 215 G HA3 -0.180 3.770 3.960 -0.017 0.000 0.217 215 G C 1.657 176.569 174.900 0.020 0.000 1.183 215 G CA 0.993 46.089 45.100 -0.006 0.000 0.776 215 G HN 0.618 nan 8.290 nan 0.000 0.552 216 G N 1.053 109.874 108.800 0.036 0.000 2.476 216 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.218 216 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.218 216 G C 1.797 176.731 174.900 0.057 0.000 1.164 216 G CA 0.933 46.068 45.100 0.057 0.000 0.768 216 G HN 0.449 nan 8.290 nan 0.000 0.560 217 I N 0.538 121.155 120.570 0.078 0.000 2.208 217 I HA -0.176 3.984 4.170 -0.017 0.000 0.245 217 I C 2.708 178.841 176.117 0.026 0.000 1.097 217 I CA 0.820 62.174 61.300 0.091 0.000 1.363 217 I CB -0.196 37.886 38.000 0.138 0.000 1.051 217 I HN 0.193 nan 8.210 nan 0.000 0.413 218 I N 0.539 121.120 120.570 0.018 0.000 2.127 218 I HA -0.255 3.905 4.170 -0.017 0.000 0.241 218 I C 2.691 178.790 176.117 -0.029 0.000 1.075 218 I CA 1.824 63.121 61.300 -0.004 0.000 1.334 218 I CB -1.066 36.934 38.000 0.000 0.000 1.040 218 I HN 0.279 nan 8.210 nan 0.000 0.405 219 G N 0.356 109.141 108.800 -0.025 0.000 2.450 219 G HA2 -0.192 3.758 3.960 -0.017 0.000 0.220 219 G HA3 -0.192 3.758 3.960 -0.017 0.000 0.220 219 G C 1.676 176.483 174.900 -0.156 0.000 1.130 219 G CA 0.884 45.956 45.100 -0.047 0.000 0.760 219 G HN 0.527 nan 8.290 nan 0.000 0.557 220 G N 0.753 109.439 108.800 -0.189 0.000 2.402 220 G HA2 -0.086 3.864 3.960 -0.017 0.000 0.216 220 G HA3 -0.086 3.864 3.960 -0.017 0.000 0.216 220 G C 1.784 176.511 174.900 -0.288 0.000 1.162 220 G CA 0.689 45.544 45.100 -0.408 0.000 0.777 220 G HN 0.428 nan 8.290 nan 0.000 0.539 221 L N 0.150 121.287 121.223 -0.143 0.000 2.072 221 L HA 0.106 4.436 4.340 -0.017 0.000 0.205 221 L C 2.787 179.603 176.870 -0.090 0.000 1.079 221 L CA 0.404 55.181 54.840 -0.105 0.000 0.752 221 L CB -0.366 41.651 42.059 -0.070 0.000 0.906 221 L HN 0.136 nan 8.230 nan 0.000 0.436 222 I N -1.085 119.439 120.570 -0.077 0.000 2.315 222 I HA -0.368 3.791 4.170 -0.017 0.000 0.251 222 I C 2.456 178.529 176.117 -0.072 0.000 1.125 222 I CA 1.754 63.018 61.300 -0.060 0.000 1.392 222 I CB -0.261 37.719 38.000 -0.033 0.000 1.065 222 I HN 0.253 nan 8.210 nan 0.000 0.424 223 Y N 0.730 120.915 120.300 -0.191 0.000 2.301 223 Y HA -0.049 4.491 4.550 -0.017 0.000 0.295 223 Y C 2.685 178.516 175.900 -0.115 0.000 1.119 223 Y CA 1.022 59.024 58.100 -0.163 0.000 1.162 223 Y CB -0.078 38.233 38.460 -0.249 0.000 1.046 223 Y HN -0.116 nan 8.280 nan 0.000 0.538 224 R N 0.099 120.600 120.500 0.002 0.000 2.091 224 R HA -0.120 4.209 4.340 -0.017 0.000 0.238 224 R C 1.677 177.935 176.300 -0.069 0.000 1.136 224 R CA 2.043 58.141 56.100 -0.003 0.000 0.959 224 R CB -0.796 29.481 30.300 -0.037 0.000 0.856 224 R HN 0.359 nan 8.270 nan 0.000 0.437 225 T N 1.478 115.977 114.554 -0.092 0.000 2.673 225 T HA 0.004 4.344 4.350 -0.017 0.000 0.248 225 T C 1.928 176.555 174.700 -0.122 0.000 1.080 225 T CA 1.238 63.283 62.100 -0.092 0.000 1.203 225 T CB -0.338 68.485 68.868 -0.076 0.000 0.893 225 T HN 0.169 nan 8.240 nan 0.000 0.404 226 L N 0.261 121.401 121.223 -0.139 0.000 2.240 226 L HA 0.276 4.606 4.340 -0.017 0.000 0.211 226 L C 0.679 177.405 176.870 -0.239 0.000 1.106 226 L CA 0.240 54.989 54.840 -0.152 0.000 0.793 226 L CB -0.765 41.222 42.059 -0.120 0.000 0.927 226 L HN 0.268 nan 8.230 nan 0.000 0.446 227 L N 0.000 120.984 121.223 -0.398 0.000 2.949 227 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 227 L CA 0.000 54.361 54.840 -0.798 0.000 0.813 227 L CB 0.000 41.752 42.059 -0.512 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502