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 1xr3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATQDSEVAL VTGATSGIGL EIARRLGKEG LRVFVCARGE EGLRTTLKEL DATA SEQUENCE REAGVEADGR TCDVRSVPEI EALVAAVVER YGPVDVLVNN AGRPGGGATA DATA SEQUENCE ELADELWLDV VETNLTGVFR VTKQVLKAGG MLERGTGRIV NIASTGGKQG DATA SEQUENCE VVHAAPYSAS KHGVVGFTKA LGLELARTGI TVNAVCPGFV ETPMAASVRE DATA SEQUENCE XXXXXXXVST EEAFDRITAR VPIGRYVQPS EVAEMVAYLI GPGAAAVTAQ DATA SEQUENCE ALNVCGGLGN Y 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N 1.675 124.495 122.820 -0.001 0.000 2.520 2 A HA 0.475 4.798 4.320 0.004 0.000 0.245 2 A C 0.226 177.815 177.584 0.008 0.000 1.072 2 A CA 1.161 53.195 52.037 -0.005 0.000 0.761 2 A CB 0.189 19.183 19.000 -0.010 0.000 1.004 2 A HN 0.291 nan 8.150 nan 0.000 0.499 3 T N 0.464 115.021 114.554 0.005 0.000 2.831 3 T HA 0.352 4.705 4.350 0.004 0.000 0.287 3 T C 0.778 175.493 174.700 0.025 0.000 1.070 3 T CA -0.444 61.667 62.100 0.018 0.000 1.010 3 T CB 1.161 70.036 68.868 0.011 0.000 1.264 3 T HN 0.651 nan 8.240 nan 0.000 0.532 4 Q N 0.200 120.021 119.800 0.035 0.000 2.482 4 Q HA 0.036 4.379 4.340 0.004 0.000 0.209 4 Q C 0.018 176.034 176.000 0.027 0.000 0.961 4 Q CA 0.616 56.447 55.803 0.046 0.000 0.945 4 Q CB 0.178 28.945 28.738 0.048 0.000 1.012 4 Q HN 0.434 nan 8.270 nan 0.000 0.515 5 D N -0.087 120.321 120.400 0.013 0.000 2.363 5 D HA 0.090 4.733 4.640 0.004 0.000 0.214 5 D C -0.266 176.030 176.300 -0.006 0.000 1.093 5 D CA 0.178 54.180 54.000 0.004 0.000 0.837 5 D CB 0.543 41.345 40.800 0.003 0.000 0.948 5 D HN -0.070 nan 8.370 nan 0.000 0.507 6 S N 0.748 116.440 115.700 -0.013 0.000 2.586 6 S HA 0.171 4.644 4.470 0.004 0.000 0.274 6 S C 0.374 174.945 174.600 -0.049 0.000 1.281 6 S CA -0.638 57.541 58.200 -0.034 0.000 1.035 6 S CB 1.542 64.713 63.200 -0.047 0.000 0.962 6 S HN 0.072 nan 8.310 nan 0.000 0.512 7 E N 1.237 121.406 120.200 -0.052 0.000 2.414 7 E HA 0.151 4.504 4.350 0.004 0.000 0.263 7 E C -0.161 176.383 176.600 -0.093 0.000 1.000 7 E CA -0.188 56.178 56.400 -0.056 0.000 0.914 7 E CB 0.622 30.294 29.700 -0.046 0.000 0.948 7 E HN 0.385 nan 8.360 nan 0.000 0.444 8 V N 0.579 120.442 119.914 -0.086 0.000 2.483 8 V HA 0.745 4.867 4.120 0.004 0.000 0.295 8 V C -0.574 175.480 176.094 -0.066 0.000 1.035 8 V CA -0.413 61.809 62.300 -0.129 0.000 0.896 8 V CB 1.267 33.038 31.823 -0.086 0.000 0.986 8 V HN 0.698 nan 8.190 nan 0.000 0.447 9 A N 5.862 128.647 122.820 -0.059 0.000 2.374 9 A HA 0.878 5.201 4.320 0.004 0.000 0.317 9 A C -1.146 176.470 177.584 0.053 0.000 1.094 9 A CA -0.753 51.279 52.037 -0.008 0.000 0.765 9 A CB 1.656 20.646 19.000 -0.017 0.000 1.268 9 A HN 1.471 nan 8.150 nan 0.000 0.438 10 L N 2.575 123.833 121.223 0.059 0.000 2.325 10 L HA 0.703 5.046 4.340 0.004 0.000 0.281 10 L C -1.218 175.698 176.870 0.076 0.000 1.004 10 L CA -0.268 54.634 54.840 0.103 0.000 0.823 10 L CB 1.754 43.856 42.059 0.071 0.000 1.236 10 L HN 0.383 nan 8.230 nan 0.000 0.415 11 V N 3.782 123.750 119.914 0.090 0.000 2.349 11 V HA 0.434 4.557 4.120 0.004 0.000 0.284 11 V C 0.287 176.414 176.094 0.056 0.000 1.014 11 V CA -0.408 61.926 62.300 0.056 0.000 0.826 11 V CB 1.469 33.315 31.823 0.038 0.000 1.009 11 V HN 0.866 nan 8.190 nan 0.000 0.431 12 T N 0.967 115.547 114.554 0.044 0.000 2.910 12 T HA 0.528 4.881 4.350 0.004 0.000 0.293 12 T C 1.021 175.736 174.700 0.025 0.000 1.015 12 T CA 0.467 62.590 62.100 0.038 0.000 1.094 12 T CB 1.340 70.223 68.868 0.027 0.000 0.968 12 T HN 2.008 nan 8.240 nan 0.000 0.521 13 G N 1.404 110.217 108.800 0.021 0.000 2.338 13 G HA2 0.021 3.983 3.960 0.004 0.000 0.296 13 G HA3 0.021 3.983 3.960 0.004 0.000 0.296 13 G C 0.480 175.386 174.900 0.011 0.000 1.040 13 G CA -0.053 45.055 45.100 0.014 0.000 1.004 13 G HN 1.628 nan 8.290 nan 0.000 0.509 14 A N -0.484 122.341 122.820 0.008 0.000 2.684 14 A HA 0.629 4.951 4.320 0.004 0.000 0.288 14 A C 1.757 179.337 177.584 -0.006 0.000 1.337 14 A CA 1.296 53.334 52.037 0.003 0.000 0.946 14 A CB 0.074 19.076 19.000 0.004 0.000 1.093 14 A HN 0.489 nan 8.150 nan 0.000 0.543 15 T N 0.214 114.765 114.554 -0.005 0.000 3.014 15 T HA 0.104 4.456 4.350 0.004 0.000 0.263 15 T C 0.979 175.675 174.700 -0.007 0.000 1.078 15 T CA 1.278 63.372 62.100 -0.009 0.000 1.135 15 T CB -0.097 68.766 68.868 -0.008 0.000 0.895 15 T HN 0.796 nan 8.240 nan 0.000 0.480 16 S N -1.572 114.126 115.700 -0.003 0.000 2.727 16 S HA 0.642 5.114 4.470 0.004 0.000 0.278 16 S C 0.700 175.300 174.600 -0.001 0.000 1.186 16 S CA -0.251 57.947 58.200 -0.004 0.000 0.836 16 S CB 1.075 64.272 63.200 -0.004 0.000 1.186 16 S HN 0.473 nan 8.310 nan 0.000 0.499 17 G N 1.326 110.123 108.800 -0.004 0.000 2.684 17 G HA2 -0.328 3.634 3.960 0.004 0.000 0.332 17 G HA3 -0.328 3.634 3.960 0.004 0.000 0.332 17 G C 0.863 175.765 174.900 0.003 0.000 1.306 17 G CA 0.843 45.942 45.100 -0.002 0.000 1.002 17 G HN 1.225 nan 8.290 nan 0.000 0.545 18 I N 1.522 122.098 120.570 0.010 0.000 2.163 18 I HA -0.133 4.040 4.170 0.004 0.000 0.243 18 I C 3.175 179.299 176.117 0.011 0.000 1.085 18 I CA 1.959 63.267 61.300 0.013 0.000 1.347 18 I CB -0.880 37.131 38.000 0.019 0.000 1.044 18 I HN 0.614 nan 8.210 nan 0.000 0.408 19 G N 1.020 109.826 108.800 0.011 0.000 2.440 19 G HA2 -0.283 3.680 3.960 0.004 0.000 0.218 19 G HA3 -0.283 3.680 3.960 0.004 0.000 0.218 19 G C 1.656 176.560 174.900 0.005 0.000 1.154 19 G CA 0.856 45.962 45.100 0.010 0.000 0.767 19 G HN 0.281 nan 8.290 nan 0.000 0.552 20 L N 0.288 121.512 121.223 0.002 0.000 2.056 20 L HA 0.083 4.425 4.340 0.004 0.000 0.207 20 L C 2.493 179.362 176.870 -0.002 0.000 1.078 20 L CA 1.822 56.660 54.840 -0.003 0.000 0.749 20 L CB -0.378 41.678 42.059 -0.005 0.000 0.901 20 L HN 0.079 nan 8.230 nan 0.000 0.433 21 E N -0.131 120.069 120.200 0.001 0.000 2.150 21 E HA -0.156 4.197 4.350 0.004 0.000 0.193 21 E C 2.287 178.889 176.600 0.004 0.000 0.985 21 E CA 1.411 57.812 56.400 0.002 0.000 0.814 21 E CB -0.151 29.551 29.700 0.003 0.000 0.752 21 E HN 0.609 nan 8.360 nan 0.000 0.466 22 I N 0.542 121.116 120.570 0.006 0.000 2.252 22 I HA -0.220 3.953 4.170 0.004 0.000 0.245 22 I C 2.441 178.560 176.117 0.003 0.000 1.102 22 I CA 0.943 62.247 61.300 0.007 0.000 1.385 22 I CB -0.329 37.677 38.000 0.010 0.000 1.064 22 I HN -0.015 nan 8.210 nan 0.000 0.414 23 A N 1.063 123.884 122.820 0.002 0.000 1.898 23 A HA -0.174 4.149 4.320 0.004 0.000 0.216 23 A C 2.389 179.970 177.584 -0.006 0.000 1.181 23 A CA 1.328 53.364 52.037 -0.002 0.000 0.620 23 A CB -0.503 18.496 19.000 -0.003 0.000 0.819 23 A HN 0.313 nan 8.150 nan 0.000 0.442 24 R N -1.203 119.294 120.500 -0.005 0.000 2.092 24 R HA -0.097 4.246 4.340 0.004 0.000 0.231 24 R C 2.443 178.740 176.300 -0.005 0.000 1.119 24 R CA 1.502 57.599 56.100 -0.006 0.000 0.970 24 R CB -0.235 30.062 30.300 -0.004 0.000 0.864 24 R HN 0.431 nan 8.270 nan 0.000 0.440 25 R N 1.313 121.812 120.500 -0.002 0.000 2.057 25 R HA -0.002 4.341 4.340 0.004 0.000 0.229 25 R C 2.078 178.376 176.300 -0.003 0.000 1.136 25 R CA 1.341 57.441 56.100 0.000 0.000 0.952 25 R CB -0.693 29.610 30.300 0.006 0.000 0.848 25 R HN 0.137 nan 8.270 nan 0.000 0.430 26 L N -0.274 120.946 121.223 -0.006 0.000 2.127 26 L HA -0.087 4.256 4.340 0.004 0.000 0.211 26 L C 2.291 179.148 176.870 -0.022 0.000 1.089 26 L CA 1.448 56.281 54.840 -0.013 0.000 0.757 26 L CB -0.777 41.273 42.059 -0.014 0.000 0.899 26 L HN 0.507 nan 8.230 nan 0.000 0.434 27 G N -0.063 108.725 108.800 -0.020 0.000 2.394 27 G HA2 -0.204 3.759 3.960 0.004 0.000 0.214 27 G HA3 -0.204 3.759 3.960 0.004 0.000 0.214 27 G C 1.594 176.482 174.900 -0.020 0.000 1.176 27 G CA 0.208 45.293 45.100 -0.025 0.000 0.786 27 G HN 0.284 nan 8.290 nan 0.000 0.533 28 K N 0.412 120.805 120.400 -0.012 0.000 2.442 28 K HA 0.001 4.323 4.320 0.004 0.000 0.198 28 K C 1.914 178.508 176.600 -0.009 0.000 1.042 28 K CA 0.570 56.852 56.287 -0.008 0.000 0.958 28 K CB 0.137 32.634 32.500 -0.004 0.000 0.766 28 K HN 0.189 nan 8.250 nan 0.000 0.474 29 E N -0.450 119.743 120.200 -0.011 0.000 2.442 29 E HA -0.012 4.341 4.350 0.004 0.000 0.195 29 E C 1.070 177.660 176.600 -0.017 0.000 1.030 29 E CA 0.565 56.959 56.400 -0.011 0.000 0.869 29 E CB 0.741 30.435 29.700 -0.011 0.000 0.857 29 E HN 0.480 nan 8.360 nan 0.000 0.505 30 G N 0.662 109.448 108.800 -0.023 0.000 2.154 30 G HA2 -0.197 3.766 3.960 0.004 0.000 0.186 30 G HA3 -0.197 3.766 3.960 0.004 0.000 0.186 30 G C -0.157 174.715 174.900 -0.046 0.000 1.000 30 G CA -0.146 44.937 45.100 -0.028 0.000 0.664 30 G HN 0.069 nan 8.290 nan 0.000 0.513 31 L N 0.419 121.607 121.223 -0.057 0.000 2.375 31 L HA 0.685 5.027 4.340 0.004 0.000 0.268 31 L C 1.024 177.811 176.870 -0.138 0.000 1.058 31 L CA -0.732 54.054 54.840 -0.089 0.000 0.803 31 L CB 0.978 42.992 42.059 -0.075 0.000 1.212 31 L HN 0.156 nan 8.230 nan 0.000 0.451 32 R N 1.238 121.592 120.500 -0.244 0.000 2.198 32 R HA 0.510 4.853 4.340 0.004 0.000 0.339 32 R C -0.810 175.231 176.300 -0.433 0.000 1.020 32 R CA -0.542 55.279 56.100 -0.465 0.000 0.864 32 R CB 1.178 30.955 30.300 -0.871 0.000 1.105 32 R HN 0.488 nan 8.270 nan 0.000 0.463 33 V N 2.078 121.863 119.914 -0.216 0.000 2.547 33 V HA 0.569 4.692 4.120 0.004 0.000 0.299 33 V C -1.016 175.166 176.094 0.145 0.000 1.040 33 V CA -0.741 61.536 62.300 -0.039 0.000 0.913 33 V CB 1.391 33.207 31.823 -0.013 0.000 0.992 33 V HN 0.630 nan 8.190 nan 0.000 0.449 34 F N 6.108 126.101 119.950 0.072 0.000 2.402 34 F HA 0.732 5.261 4.527 0.004 0.000 0.355 34 F C 0.040 175.879 175.800 0.065 0.000 1.123 34 F CA -0.404 57.680 58.000 0.140 0.000 1.021 34 F CB 1.797 40.906 39.000 0.182 0.000 1.160 34 F HN 0.768 nan 8.300 nan 0.000 0.451 35 V N 3.159 123.023 119.914 -0.083 0.000 3.093 35 V HA 0.846 4.969 4.120 0.004 0.000 0.320 35 V C -0.327 175.754 176.094 -0.023 0.000 1.093 35 V CA -0.866 61.423 62.300 -0.018 0.000 1.016 35 V CB 1.186 32.976 31.823 -0.054 0.000 1.096 35 V HN 1.072 nan 8.190 nan 0.000 0.452 36 C N 0.533 119.847 119.300 0.023 0.000 3.321 36 C HA 1.074 5.537 4.460 0.004 0.000 0.329 36 C C -0.237 174.763 174.990 0.017 0.000 1.394 36 C CA 0.177 59.215 59.018 0.034 0.000 1.291 36 C CB 0.857 28.656 27.740 0.097 0.000 1.606 36 C HN 2.819 nan 8.230 nan 0.000 0.463 37 A N 1.204 124.033 122.820 0.016 0.000 2.402 37 A HA 0.681 5.004 4.320 0.004 0.000 0.295 37 A C -0.015 177.574 177.584 0.009 0.000 1.001 37 A CA -0.278 51.765 52.037 0.010 0.000 0.592 37 A CB 0.044 19.044 19.000 0.001 0.000 1.404 37 A HN 0.963 nan 8.150 nan 0.000 0.493 38 R N 0.032 120.536 120.500 0.007 0.000 2.087 38 R HA 0.198 4.541 4.340 0.004 0.000 0.216 38 R C 1.334 177.636 176.300 0.003 0.000 1.114 38 R CA 0.710 56.814 56.100 0.006 0.000 1.002 38 R CB -0.088 30.216 30.300 0.006 0.000 0.903 38 R HN 0.928 nan 8.270 nan 0.000 0.445 39 G N 1.599 110.399 108.800 0.000 0.000 2.307 39 G HA2 -0.115 3.848 3.960 0.004 0.000 0.271 39 G HA3 -0.115 3.848 3.960 0.004 0.000 0.271 39 G C 0.405 175.302 174.900 -0.006 0.000 1.191 39 G CA -0.121 44.978 45.100 -0.002 0.000 1.024 39 G HN 0.328 nan 8.290 nan 0.000 0.441 40 E N 1.722 121.919 120.200 -0.006 0.000 2.204 40 E HA -0.149 4.204 4.350 0.004 0.000 0.195 40 E C 1.507 178.099 176.600 -0.013 0.000 0.990 40 E CA 1.021 57.416 56.400 -0.009 0.000 0.821 40 E CB 0.200 29.896 29.700 -0.006 0.000 0.750 40 E HN 0.573 nan 8.360 nan 0.000 0.477 41 E N -0.438 119.756 120.200 -0.011 0.000 2.140 41 E HA -0.015 4.337 4.350 0.004 0.000 0.191 41 E C 2.009 178.601 176.600 -0.014 0.000 0.973 41 E CA 0.819 57.212 56.400 -0.012 0.000 0.829 41 E CB -0.257 29.438 29.700 -0.009 0.000 0.781 41 E HN 0.396 nan 8.360 nan 0.000 0.466 42 G N 1.714 110.507 108.800 -0.013 0.000 2.432 42 G HA2 -0.225 3.738 3.960 0.004 0.000 0.219 42 G HA3 -0.225 3.738 3.960 0.004 0.000 0.219 42 G C 1.624 176.512 174.900 -0.021 0.000 1.135 42 G CA 0.722 45.813 45.100 -0.014 0.000 0.767 42 G HN 0.211 nan 8.290 nan 0.000 0.550 43 L N 0.504 121.712 121.223 -0.024 0.000 1.994 43 L HA 0.093 4.435 4.340 0.004 0.000 0.208 43 L C 2.743 179.587 176.870 -0.043 0.000 1.071 43 L CA 1.800 56.617 54.840 -0.038 0.000 0.745 43 L CB -0.567 41.467 42.059 -0.041 0.000 0.892 43 L HN 0.060 nan 8.230 nan 0.000 0.431 44 R N -0.954 119.526 120.500 -0.035 0.000 2.189 44 R HA -0.053 4.289 4.340 0.004 0.000 0.223 44 R C 2.106 178.390 176.300 -0.028 0.000 1.092 44 R CA 1.481 57.562 56.100 -0.033 0.000 0.989 44 R CB -0.819 29.466 30.300 -0.025 0.000 0.876 44 R HN 0.434 nan 8.270 nan 0.000 0.457 45 T N -0.712 113.828 114.554 -0.024 0.000 2.732 45 T HA -0.149 4.204 4.350 0.004 0.000 0.261 45 T C 1.903 176.590 174.700 -0.021 0.000 1.040 45 T CA 1.918 64.006 62.100 -0.019 0.000 1.145 45 T CB -0.421 68.437 68.868 -0.015 0.000 0.866 45 T HN 0.515 nan 8.240 nan 0.000 0.427 46 T N 1.179 115.717 114.554 -0.025 0.000 2.915 46 T HA 0.087 4.440 4.350 0.004 0.000 0.269 46 T C 2.041 176.722 174.700 -0.032 0.000 1.071 46 T CA 0.605 62.690 62.100 -0.026 0.000 1.132 46 T CB -0.625 68.227 68.868 -0.027 0.000 0.878 46 T HN 0.247 nan 8.240 nan 0.000 0.479 47 L N 0.281 121.478 121.223 -0.043 0.000 2.131 47 L HA 0.014 4.357 4.340 0.004 0.000 0.210 47 L C 2.990 179.841 176.870 -0.032 0.000 1.092 47 L CA 1.566 56.377 54.840 -0.049 0.000 0.759 47 L CB -0.421 41.598 42.059 -0.067 0.000 0.903 47 L HN 0.344 nan 8.230 nan 0.000 0.435 48 K N 0.381 120.766 120.400 -0.026 0.000 2.076 48 K HA -0.217 4.105 4.320 0.004 0.000 0.204 48 K C 2.027 178.619 176.600 -0.014 0.000 1.051 48 K CA 1.267 57.544 56.287 -0.018 0.000 0.949 48 K CB 0.053 32.544 32.500 -0.016 0.000 0.726 48 K HN 0.207 nan 8.250 nan 0.000 0.443 49 E N 0.313 120.504 120.200 -0.015 0.000 2.153 49 E HA -0.203 4.149 4.350 0.004 0.000 0.194 49 E C 1.885 178.478 176.600 -0.011 0.000 0.988 49 E CA 0.793 57.186 56.400 -0.012 0.000 0.811 49 E CB 0.086 29.778 29.700 -0.012 0.000 0.746 49 E HN 0.173 nan 8.360 nan 0.000 0.466 50 L N 1.073 122.288 121.223 -0.014 0.000 2.093 50 L HA -0.088 4.255 4.340 0.004 0.000 0.208 50 L C 2.554 179.421 176.870 -0.006 0.000 1.085 50 L CA 1.618 56.451 54.840 -0.011 0.000 0.755 50 L CB -0.638 41.411 42.059 -0.016 0.000 0.904 50 L HN 0.090 nan 8.230 nan 0.000 0.435 51 R N -0.311 120.185 120.500 -0.006 0.000 2.096 51 R HA -0.154 4.188 4.340 0.004 0.000 0.235 51 R C 1.962 178.262 176.300 -0.001 0.000 1.127 51 R CA 1.469 57.568 56.100 -0.001 0.000 0.968 51 R CB -0.039 30.260 30.300 -0.002 0.000 0.861 51 R HN 0.436 nan 8.270 nan 0.000 0.440 52 E N -0.423 119.775 120.200 -0.003 0.000 2.285 52 E HA -0.070 4.282 4.350 0.004 0.000 0.194 52 E C 1.614 178.212 176.600 -0.003 0.000 0.997 52 E CA 0.734 57.132 56.400 -0.003 0.000 0.845 52 E CB 0.139 29.837 29.700 -0.004 0.000 0.782 52 E HN 0.447 nan 8.360 nan 0.000 0.491 53 A N 0.443 123.262 122.820 -0.003 0.000 2.167 53 A HA 0.172 4.495 4.320 0.004 0.000 0.214 53 A C 1.757 179.340 177.584 -0.002 0.000 1.151 53 A CA 0.937 52.972 52.037 -0.003 0.000 0.735 53 A CB -0.244 18.753 19.000 -0.005 0.000 0.802 53 A HN 0.325 nan 8.150 nan 0.000 0.467 54 G N -1.297 107.503 108.800 -0.001 0.000 2.130 54 G HA2 -0.031 3.932 3.960 0.004 0.000 0.216 54 G HA3 -0.031 3.932 3.960 0.004 0.000 0.216 54 G C 0.260 175.161 174.900 0.001 0.000 0.999 54 G CA 0.472 45.573 45.100 0.001 0.000 0.686 54 G HN 1.795 nan 8.290 nan 0.000 0.515 55 V N -1.943 117.972 119.914 0.000 0.000 2.732 55 V HA 0.903 5.026 4.120 0.004 0.000 0.310 55 V C 0.135 176.235 176.094 0.010 0.000 1.053 55 V CA -0.838 61.461 62.300 -0.002 0.000 0.957 55 V CB 2.091 33.909 31.823 -0.009 0.000 1.018 55 V HN 0.431 nan 8.190 nan 0.000 0.452 56 E N 3.039 123.245 120.200 0.009 0.000 2.105 56 E HA 0.706 5.059 4.350 0.004 0.000 0.285 56 E C -0.236 176.404 176.600 0.067 0.000 1.055 56 E CA 0.431 56.861 56.400 0.049 0.000 0.843 56 E CB 0.470 30.193 29.700 0.039 0.000 1.067 56 E HN 1.271 nan 8.360 nan 0.000 0.398 57 A N 3.968 126.858 122.820 0.118 0.000 2.530 57 A HA 0.821 5.144 4.320 0.004 0.000 0.288 57 A C -1.138 176.521 177.584 0.125 0.000 1.172 57 A CA -0.687 51.425 52.037 0.124 0.000 0.733 57 A CB 1.736 20.747 19.000 0.019 0.000 1.320 57 A HN 0.611 nan 8.150 nan 0.000 0.419 58 D N -2.307 118.085 120.400 -0.014 0.000 2.653 58 D HA 0.635 5.277 4.640 0.004 0.000 0.258 58 D C -0.457 175.378 176.300 -0.775 0.000 1.252 58 D CA 0.764 54.597 54.000 -0.278 0.000 0.777 58 D CB 2.082 42.783 40.800 -0.166 0.000 1.339 58 D HN 1.139 nan 8.370 nan 0.000 0.422 59 G N 0.180 108.466 108.800 -0.857 0.000 2.645 59 G HA2 0.727 4.689 3.960 0.004 0.000 0.292 59 G HA3 0.727 4.689 3.960 0.004 0.000 0.292 59 G C -1.583 173.023 174.900 -0.489 0.000 1.415 59 G CA -0.630 43.974 45.100 -0.827 0.000 0.785 59 G HN 0.433 nan 8.290 nan 0.000 0.483 60 R N -0.177 120.212 120.500 -0.184 0.000 2.633 60 R HA 0.419 4.762 4.340 0.004 0.000 0.255 60 R C -0.229 176.093 176.300 0.037 0.000 1.106 60 R CA -0.289 55.823 56.100 0.020 0.000 0.959 60 R CB 1.294 31.731 30.300 0.229 0.000 1.259 60 R HN 0.954 nan 8.270 nan 0.000 0.453 61 T N -0.482 114.087 114.554 0.024 0.000 2.900 61 T HA 0.351 4.703 4.350 0.004 0.000 0.307 61 T C 0.178 174.901 174.700 0.039 0.000 1.065 61 T CA -0.354 61.759 62.100 0.022 0.000 1.105 61 T CB 0.912 69.787 68.868 0.012 0.000 0.979 61 T HN 0.607 nan 8.240 nan 0.000 0.544 62 C N 2.688 122.007 119.300 0.032 0.000 3.050 62 C HA 0.375 4.838 4.460 0.004 0.000 0.416 62 C C -1.407 173.594 174.990 0.020 0.000 0.994 62 C CA -0.849 58.188 59.018 0.031 0.000 1.222 62 C CB 0.596 28.365 27.740 0.048 0.000 1.612 62 C HN 1.084 nan 8.230 nan 0.000 0.550 63 D N 3.688 124.096 120.400 0.013 0.000 2.380 63 D HA 0.163 4.805 4.640 0.004 0.000 0.230 63 D C 0.970 177.272 176.300 0.004 0.000 1.154 63 D CA 0.136 54.141 54.000 0.008 0.000 0.859 63 D CB 1.767 42.572 40.800 0.008 0.000 1.045 63 D HN 0.472 nan 8.370 nan 0.000 0.495 64 V N 5.130 125.045 119.914 0.002 0.000 3.140 64 V HA -0.171 3.952 4.120 0.004 0.000 0.269 64 V C 1.785 177.873 176.094 -0.011 0.000 1.149 64 V CA 1.647 63.943 62.300 -0.007 0.000 1.162 64 V CB -0.410 31.408 31.823 -0.009 0.000 0.756 64 V HN 0.495 nan 8.190 nan 0.000 0.523 65 R N -0.405 120.092 120.500 -0.004 0.000 2.310 65 R HA 0.161 4.504 4.340 0.004 0.000 0.202 65 R C 0.841 177.143 176.300 0.002 0.000 0.933 65 R CA 0.377 56.477 56.100 0.000 0.000 1.054 65 R CB 0.185 30.488 30.300 0.005 0.000 0.985 65 R HN 0.397 nan 8.270 nan 0.000 0.489 66 S N 0.021 115.720 115.700 -0.002 0.000 2.474 66 S HA 0.193 4.666 4.470 0.004 0.000 0.321 66 S C 1.216 175.810 174.600 -0.010 0.000 1.080 66 S CA -0.702 57.497 58.200 -0.001 0.000 1.106 66 S CB 1.510 64.711 63.200 0.001 0.000 0.984 66 S HN -0.078 nan 8.310 nan 0.000 0.464 67 V N 7.648 127.556 119.914 -0.010 0.000 2.261 67 V HA -0.044 4.078 4.120 0.004 0.000 0.246 67 V C -0.533 175.547 176.094 -0.023 0.000 1.047 67 V CA 1.753 64.040 62.300 -0.022 0.000 1.015 67 V CB -1.239 30.576 31.823 -0.014 0.000 0.642 67 V HN 0.745 nan 8.190 nan 0.000 0.446 68 P HA -0.184 nan 4.420 nan 0.000 0.215 68 P C 1.438 178.731 177.300 -0.011 0.000 1.153 68 P CA 1.512 64.605 63.100 -0.011 0.000 0.853 68 P CB 0.007 31.704 31.700 -0.005 0.000 0.788 69 E N -0.275 119.921 120.200 -0.006 0.000 2.110 69 E HA -0.110 4.243 4.350 0.004 0.000 0.193 69 E C 2.236 178.833 176.600 -0.004 0.000 0.988 69 E CA 0.861 57.261 56.400 -0.000 0.000 0.804 69 E CB -0.399 29.304 29.700 0.005 0.000 0.745 69 E HN 0.317 nan 8.360 nan 0.000 0.458 70 I N 0.933 121.493 120.570 -0.017 0.000 2.353 70 I HA -0.211 3.962 4.170 0.004 0.000 0.248 70 I C 2.593 178.688 176.117 -0.036 0.000 1.119 70 I CA 0.901 62.185 61.300 -0.027 0.000 1.417 70 I CB -0.237 37.734 38.000 -0.049 0.000 1.078 70 I HN 0.115 nan 8.210 nan 0.000 0.421 71 E N 1.551 121.729 120.200 -0.037 0.000 2.153 71 E HA -0.231 4.122 4.350 0.004 0.000 0.194 71 E C 2.247 178.824 176.600 -0.038 0.000 0.988 71 E CA 1.286 57.661 56.400 -0.041 0.000 0.811 71 E CB 0.068 29.747 29.700 -0.034 0.000 0.746 71 E HN 0.495 nan 8.360 nan 0.000 0.466 72 A N 0.886 123.692 122.820 -0.024 0.000 1.929 72 A HA -0.100 4.223 4.320 0.004 0.000 0.216 72 A C 2.052 179.621 177.584 -0.024 0.000 1.176 72 A CA 0.886 52.911 52.037 -0.019 0.000 0.628 72 A CB -0.497 18.502 19.000 -0.001 0.000 0.816 72 A HN 0.355 nan 8.150 nan 0.000 0.444 73 L N 0.251 121.468 121.223 -0.010 0.000 1.961 73 L HA -0.119 4.223 4.340 0.004 0.000 0.210 73 L C 2.349 179.154 176.870 -0.109 0.000 1.072 73 L CA 2.235 57.074 54.840 -0.002 0.000 0.749 73 L CB -0.860 41.223 42.059 0.039 0.000 0.889 73 L HN 0.144 nan 8.230 nan 0.000 0.432 74 V N 0.470 120.330 119.914 -0.091 0.000 2.453 74 V HA -0.346 3.777 4.120 0.004 0.000 0.252 74 V C 2.796 178.803 176.094 -0.146 0.000 1.068 74 V CA 1.747 63.975 62.300 -0.119 0.000 1.070 74 V CB -1.578 30.197 31.823 -0.081 0.000 0.664 74 V HN 0.660 nan 8.190 nan 0.000 0.461 75 A N -0.335 122.415 122.820 -0.118 0.000 1.929 75 A HA 0.034 4.357 4.320 0.004 0.000 0.216 75 A C 2.418 179.910 177.584 -0.153 0.000 1.176 75 A CA 1.695 53.667 52.037 -0.109 0.000 0.628 75 A CB -0.607 18.351 19.000 -0.070 0.000 0.816 75 A HN 0.553 nan 8.150 nan 0.000 0.444 76 A N -0.243 122.461 122.820 -0.194 0.000 1.898 76 A HA 0.001 4.324 4.320 0.004 0.000 0.216 76 A C 2.184 179.477 177.584 -0.486 0.000 1.181 76 A CA 1.785 53.677 52.037 -0.242 0.000 0.620 76 A CB -0.989 17.935 19.000 -0.126 0.000 0.819 76 A HN 0.445 nan 8.150 nan 0.000 0.442 77 V N -0.242 119.208 119.914 -0.774 0.000 2.332 77 V HA -0.233 3.889 4.120 0.004 0.000 0.248 77 V C 2.470 178.394 176.094 -0.285 0.000 1.055 77 V CA 1.998 63.835 62.300 -0.771 0.000 1.038 77 V CB -0.998 30.479 31.823 -0.577 0.000 0.651 77 V HN 0.351 nan 8.190 nan 0.000 0.450 78 V N 0.129 119.919 119.914 -0.206 0.000 2.548 78 V HA -0.200 3.922 4.120 0.004 0.000 0.249 78 V C 2.375 178.417 176.094 -0.087 0.000 1.055 78 V CA 1.829 64.067 62.300 -0.103 0.000 1.065 78 V CB -0.636 31.137 31.823 -0.084 0.000 0.681 78 V HN 0.634 nan 8.190 nan 0.000 0.462 79 E N 0.170 120.300 120.200 -0.117 0.000 2.028 79 E HA -0.209 4.144 4.350 0.004 0.000 0.190 79 E C 2.371 178.909 176.600 -0.104 0.000 0.984 79 E CA 1.118 57.464 56.400 -0.090 0.000 0.800 79 E CB -0.238 29.412 29.700 -0.084 0.000 0.758 79 E HN 0.298 nan 8.360 nan 0.000 0.448 80 R N 0.145 120.545 120.500 -0.166 0.000 2.070 80 R HA -0.152 4.190 4.340 0.004 0.000 0.233 80 R C 1.388 177.505 176.300 -0.305 0.000 1.137 80 R CA 1.816 57.754 56.100 -0.271 0.000 0.945 80 R CB -0.338 29.760 30.300 -0.337 0.000 0.845 80 R HN 0.260 nan 8.270 nan 0.000 0.430 81 Y N -2.138 118.156 120.300 -0.011 0.000 2.581 81 Y HA 0.481 5.033 4.550 0.004 0.000 0.271 81 Y C 0.977 176.865 175.900 -0.020 0.000 1.100 81 Y CA 0.456 58.557 58.100 0.002 0.000 1.281 81 Y CB 0.754 39.230 38.460 0.026 0.000 1.237 81 Y HN 0.349 nan 8.280 nan 0.000 0.514 82 G N 0.248 109.109 108.800 0.102 0.000 2.353 82 G HA2 -0.046 3.917 3.960 0.004 0.000 0.615 82 G HA3 -0.046 3.917 3.960 0.004 0.000 0.615 82 G C -2.920 171.991 174.900 0.019 0.000 1.280 82 G CA -1.187 43.939 45.100 0.042 0.000 1.000 82 G HN -0.143 nan 8.290 nan 0.000 0.516 83 P HA 0.276 nan 4.420 nan 0.000 0.264 83 P C 0.337 177.632 177.300 -0.007 0.000 1.179 83 P CA 0.113 63.207 63.100 -0.010 0.000 0.763 83 P CB 0.627 32.321 31.700 -0.010 0.000 0.806 84 V N 4.099 124.003 119.914 -0.017 0.000 2.405 84 V HA 0.009 4.131 4.120 0.004 0.000 0.264 84 V C 1.461 177.546 176.094 -0.015 0.000 1.048 84 V CA 0.494 62.785 62.300 -0.015 0.000 0.966 84 V CB 0.159 31.971 31.823 -0.019 0.000 1.015 84 V HN 0.552 nan 8.190 nan 0.000 0.477 85 D N 3.175 123.565 120.400 -0.018 0.000 2.183 85 D HA 0.028 4.670 4.640 0.004 0.000 0.205 85 D C 0.357 176.645 176.300 -0.020 0.000 0.962 85 D CA 1.176 55.163 54.000 -0.021 0.000 0.849 85 D CB 0.810 41.594 40.800 -0.027 0.000 0.978 85 D HN 0.390 nan 8.370 nan 0.000 0.488 86 V N 2.010 121.913 119.914 -0.017 0.000 2.531 86 V HA 0.307 4.429 4.120 0.004 0.000 0.301 86 V C -0.418 175.675 176.094 -0.001 0.000 1.034 86 V CA -0.692 61.600 62.300 -0.013 0.000 0.865 86 V CB 2.970 34.781 31.823 -0.020 0.000 0.995 86 V HN 0.029 nan 8.190 nan 0.000 0.424 87 L N 5.753 126.979 121.223 0.005 0.000 2.313 87 L HA 0.733 5.075 4.340 0.004 0.000 0.283 87 L C -1.239 175.643 176.870 0.019 0.000 1.013 87 L CA -0.527 54.322 54.840 0.015 0.000 0.816 87 L CB 1.902 43.971 42.059 0.018 0.000 1.236 87 L HN 0.466 nan 8.230 nan 0.000 0.419 88 V N 4.327 124.254 119.914 0.023 0.000 2.376 88 V HA 0.290 4.413 4.120 0.004 0.000 0.287 88 V C -0.306 175.802 176.094 0.024 0.000 1.015 88 V CA -0.665 61.648 62.300 0.022 0.000 0.834 88 V CB 1.696 33.530 31.823 0.018 0.000 1.001 88 V HN 0.741 nan 8.190 nan 0.000 0.428 89 N N 3.601 122.316 118.700 0.024 0.000 2.437 89 N HA 0.232 4.975 4.740 0.004 0.000 0.243 89 N C 0.720 176.238 175.510 0.013 0.000 1.041 89 N CA -0.232 52.829 53.050 0.017 0.000 0.940 89 N CB 0.611 39.108 38.487 0.017 0.000 1.133 89 N HN 0.669 nan 8.380 nan 0.000 0.506 90 N N 1.800 120.508 118.700 0.013 0.000 2.317 90 N HA 0.140 4.883 4.740 0.004 0.000 0.199 90 N C -0.320 175.199 175.510 0.014 0.000 1.145 90 N CA -0.221 52.837 53.050 0.014 0.000 0.882 90 N CB 0.519 39.016 38.487 0.016 0.000 1.113 90 N HN 0.498 nan 8.380 nan 0.000 0.486 91 A N 0.289 123.116 122.820 0.011 0.000 2.553 91 A HA 0.498 4.821 4.320 0.004 0.000 0.258 91 A C 0.507 178.098 177.584 0.010 0.000 1.069 91 A CA 0.791 52.834 52.037 0.010 0.000 0.767 91 A CB -0.822 18.181 19.000 0.006 0.000 0.997 91 A HN 0.368 nan 8.150 nan 0.000 0.512 92 G N 2.524 111.338 108.800 0.023 0.000 2.733 92 G HA2 0.572 4.535 3.960 0.004 0.000 0.297 92 G HA3 0.572 4.535 3.960 0.004 0.000 0.297 92 G C -0.837 174.099 174.900 0.059 0.000 1.452 92 G CA -0.862 44.261 45.100 0.038 0.000 0.940 92 G HN 1.158 nan 8.290 nan 0.000 0.547 93 R N 1.294 121.834 120.500 0.068 0.000 2.832 93 R HA 0.853 5.195 4.340 0.004 0.000 0.271 93 R C -2.814 173.547 176.300 0.101 0.000 0.996 93 R CA -1.666 54.471 56.100 0.060 0.000 0.977 93 R CB 1.635 31.954 30.300 0.032 0.000 1.168 93 R HN 0.315 nan 8.270 nan 0.000 0.482 94 P HA 0.453 nan 4.420 nan 0.000 0.293 94 P C -0.842 176.456 177.300 -0.004 0.000 1.304 94 P CA -0.728 62.327 63.100 -0.075 0.000 0.767 94 P CB 0.898 32.504 31.700 -0.157 0.000 1.247 95 G N -1.659 107.120 108.800 -0.035 0.000 2.289 95 G HA2 0.539 4.502 3.960 0.004 0.000 0.315 95 G HA3 0.539 4.502 3.960 0.004 0.000 0.315 95 G C -1.071 173.852 174.900 0.037 0.000 1.587 95 G CA 0.035 45.149 45.100 0.023 0.000 0.949 95 G HN 0.724 nan 8.290 nan 0.000 0.626 96 G N -0.771 108.052 108.800 0.039 0.000 2.619 96 G HA2 1.112 5.075 3.960 0.004 0.000 0.305 96 G HA3 1.112 5.075 3.960 0.004 0.000 0.305 96 G C 0.039 174.966 174.900 0.045 0.000 1.330 96 G CA 0.477 45.617 45.100 0.065 0.000 0.789 96 G HN 2.442 nan 8.290 nan 0.000 0.487 97 G N -1.976 106.839 108.800 0.025 0.000 2.371 97 G HA2 0.496 4.459 3.960 0.004 0.000 0.663 97 G HA3 0.496 4.459 3.960 0.004 0.000 0.663 97 G C 0.010 174.806 174.900 -0.174 0.000 1.311 97 G CA 0.271 45.308 45.100 -0.105 0.000 0.985 97 G HN 2.187 nan 8.290 nan 0.000 0.566 98 A N -0.073 122.574 122.820 -0.287 0.000 2.522 98 A HA 0.555 4.877 4.320 0.004 0.000 0.256 98 A C 1.660 179.244 177.584 0.001 0.000 1.086 98 A CA 1.456 53.389 52.037 -0.173 0.000 0.763 98 A CB -0.033 18.885 19.000 -0.137 0.000 1.024 98 A HN 1.558 nan 8.150 nan 0.000 0.502 99 T N 2.732 117.336 114.554 0.084 0.000 2.833 99 T HA -0.099 4.254 4.350 0.004 0.000 0.269 99 T C 1.955 176.685 174.700 0.049 0.000 1.054 99 T CA 1.829 63.988 62.100 0.098 0.000 1.135 99 T CB -0.103 68.839 68.868 0.122 0.000 0.869 99 T HN 0.889 nan 8.240 nan 0.000 0.466 100 A N 0.879 123.720 122.820 0.034 0.000 2.206 100 A HA 0.040 4.362 4.320 0.004 0.000 0.211 100 A C 1.911 179.497 177.584 0.005 0.000 1.158 100 A CA 0.680 52.725 52.037 0.013 0.000 0.761 100 A CB 0.014 19.023 19.000 0.016 0.000 0.801 100 A HN 0.291 nan 8.150 nan 0.000 0.473 101 E N -0.751 119.452 120.200 0.006 0.000 2.562 101 E HA 0.143 4.495 4.350 0.004 0.000 0.214 101 E C -0.157 176.451 176.600 0.014 0.000 0.979 101 E CA -0.395 56.006 56.400 0.001 0.000 1.002 101 E CB 0.176 29.869 29.700 -0.012 0.000 1.048 101 E HN 0.319 nan 8.360 nan 0.000 0.488 102 L N 2.374 123.618 121.223 0.034 0.000 2.513 102 L HA 0.112 4.455 4.340 0.004 0.000 0.272 102 L C 0.112 177.023 176.870 0.067 0.000 1.187 102 L CA 0.264 55.146 54.840 0.070 0.000 0.895 102 L CB 0.061 42.199 42.059 0.132 0.000 1.147 102 L HN -0.059 nan 8.230 nan 0.000 0.483 103 A N 4.097 126.962 122.820 0.073 0.000 2.440 103 A HA 0.079 4.401 4.320 0.004 0.000 0.251 103 A C 1.122 178.766 177.584 0.101 0.000 1.089 103 A CA 0.002 52.079 52.037 0.066 0.000 0.779 103 A CB 0.018 19.051 19.000 0.055 0.000 1.022 103 A HN 0.884 nan 8.150 nan 0.000 0.492 104 D N 1.188 121.630 120.400 0.069 0.000 2.133 104 D HA -0.186 4.457 4.640 0.004 0.000 0.195 104 D C 1.415 177.799 176.300 0.141 0.000 0.997 104 D CA 2.251 56.301 54.000 0.083 0.000 0.840 104 D CB 0.167 40.986 40.800 0.031 0.000 0.947 104 D HN 0.731 nan 8.370 nan 0.000 0.452 105 E N -0.009 120.251 120.200 0.101 0.000 2.153 105 E HA -0.091 4.262 4.350 0.004 0.000 0.194 105 E C 2.011 178.676 176.600 0.109 0.000 0.988 105 E CA 0.275 56.731 56.400 0.094 0.000 0.811 105 E CB -0.204 29.532 29.700 0.060 0.000 0.746 105 E HN 0.347 nan 8.360 nan 0.000 0.466 106 L N 0.034 121.328 121.223 0.119 0.000 2.027 106 L HA -0.142 4.200 4.340 0.004 0.000 0.206 106 L C 2.185 179.137 176.870 0.138 0.000 1.074 106 L CA 1.394 56.298 54.840 0.107 0.000 0.745 106 L CB -0.330 41.790 42.059 0.102 0.000 0.898 106 L HN 0.446 nan 8.230 nan 0.000 0.433 107 W N 0.880 122.195 121.300 0.025 0.000 2.335 107 W HA -0.259 4.403 4.660 0.003 0.000 0.311 107 W C 2.226 178.760 176.519 0.025 0.000 1.213 107 W CA 1.491 58.853 57.345 0.028 0.000 1.274 107 W CB -0.562 28.911 29.460 0.021 0.000 1.148 107 W HN 0.166 nan 8.180 nan 0.000 0.498 108 L N 0.423 121.828 121.223 0.302 0.000 2.079 108 L HA -0.250 4.092 4.340 0.004 0.000 0.210 108 L C 2.305 179.200 176.870 0.042 0.000 1.081 108 L CA 2.076 57.026 54.840 0.185 0.000 0.752 108 L CB -1.067 41.092 42.059 0.166 0.000 0.896 108 L HN -0.069 nan 8.230 nan 0.000 0.433 109 D N -0.385 120.035 120.400 0.033 0.000 2.097 109 D HA -0.146 4.496 4.640 0.004 0.000 0.197 109 D C 2.139 178.416 176.300 -0.038 0.000 0.984 109 D CA 0.985 54.988 54.000 0.005 0.000 0.826 109 D CB 0.176 40.987 40.800 0.019 0.000 0.973 109 D HN -0.006 nan 8.370 nan 0.000 0.460 110 V N -0.101 119.765 119.914 -0.081 0.000 2.261 110 V HA -0.223 3.899 4.120 0.004 0.000 0.246 110 V C 2.623 178.613 176.094 -0.173 0.000 1.047 110 V CA 1.400 63.629 62.300 -0.118 0.000 1.015 110 V CB -0.541 31.182 31.823 -0.167 0.000 0.642 110 V HN 0.142 nan 8.190 nan 0.000 0.446 111 V N -0.118 119.630 119.914 -0.276 0.000 2.343 111 V HA -0.293 3.830 4.120 0.004 0.000 0.247 111 V C 2.459 178.487 176.094 -0.110 0.000 1.051 111 V CA 2.369 64.524 62.300 -0.241 0.000 1.036 111 V CB -0.573 31.085 31.823 -0.275 0.000 0.654 111 V HN 0.671 nan 8.190 nan 0.000 0.451 112 E N -0.198 119.965 120.200 -0.063 0.000 2.077 112 E HA -0.198 4.154 4.350 0.004 0.000 0.193 112 E C 2.189 178.772 176.600 -0.029 0.000 0.989 112 E CA 1.823 58.209 56.400 -0.024 0.000 0.800 112 E CB -0.060 29.642 29.700 0.002 0.000 0.746 112 E HN 0.654 nan 8.360 nan 0.000 0.452 113 T N 0.930 115.464 114.554 -0.035 0.000 2.698 113 T HA -0.087 4.266 4.350 0.004 0.000 0.260 113 T C 1.559 176.235 174.700 -0.040 0.000 1.044 113 T CA 1.349 63.433 62.100 -0.027 0.000 1.149 113 T CB -0.318 68.541 68.868 -0.015 0.000 0.864 113 T HN 0.160 nan 8.240 nan 0.000 0.419 114 N N 0.865 119.530 118.700 -0.057 0.000 2.216 114 N HA 0.100 4.843 4.740 0.004 0.000 0.183 114 N C 1.696 177.150 175.510 -0.092 0.000 1.017 114 N CA 0.601 53.606 53.050 -0.075 0.000 0.861 114 N CB -0.306 38.117 38.487 -0.106 0.000 0.986 114 N HN 0.262 nan 8.380 nan 0.000 0.428 115 L N -0.036 121.128 121.223 -0.099 0.000 2.296 115 L HA 0.031 4.373 4.340 0.004 0.000 0.193 115 L C 1.638 178.452 176.870 -0.095 0.000 1.123 115 L CA 0.832 55.612 54.840 -0.101 0.000 0.805 115 L CB -0.665 41.337 42.059 -0.095 0.000 1.004 115 L HN 0.046 nan 8.230 nan 0.000 0.478 116 T N 0.007 114.530 114.554 -0.053 0.000 2.737 116 T HA -0.163 4.190 4.350 0.004 0.000 0.269 116 T C 1.604 176.309 174.700 0.009 0.000 1.040 116 T CA 1.279 63.385 62.100 0.010 0.000 1.142 116 T CB -0.697 68.192 68.868 0.034 0.000 0.861 116 T HN 0.623 nan 8.240 nan 0.000 0.456 117 G N 1.027 109.807 108.800 -0.033 0.000 2.476 117 G HA2 -0.222 3.741 3.960 0.004 0.000 0.218 117 G HA3 -0.222 3.741 3.960 0.004 0.000 0.218 117 G C 1.773 176.624 174.900 -0.083 0.000 1.164 117 G CA 1.123 46.195 45.100 -0.047 0.000 0.768 117 G HN 0.502 nan 8.290 nan 0.000 0.560 118 V N 0.038 119.885 119.914 -0.111 0.000 2.427 118 V HA -0.057 4.065 4.120 0.004 0.000 0.248 118 V C 2.322 178.258 176.094 -0.263 0.000 1.051 118 V CA 2.184 64.394 62.300 -0.150 0.000 1.048 118 V CB -0.505 31.238 31.823 -0.133 0.000 0.666 118 V HN 0.316 nan 8.190 nan 0.000 0.456 119 F N 1.905 121.535 119.950 -0.533 0.000 2.102 119 F HA -0.090 4.439 4.527 0.004 0.000 0.298 119 F C 2.430 178.100 175.800 -0.217 0.000 1.105 119 F CA 2.282 59.928 58.000 -0.590 0.000 1.239 119 F CB -0.548 38.152 39.000 -0.499 0.000 0.991 119 F HN 0.089 nan 8.300 nan 0.000 0.474 120 R N -0.101 120.120 120.500 -0.464 0.000 2.070 120 R HA -0.136 4.206 4.340 0.004 0.000 0.233 120 R C 2.374 178.479 176.300 -0.325 0.000 1.137 120 R CA 1.709 57.518 56.100 -0.485 0.000 0.945 120 R CB -1.093 29.084 30.300 -0.204 0.000 0.845 120 R HN 0.388 nan 8.270 nan 0.000 0.430 121 V N 0.621 120.419 119.914 -0.194 0.000 2.667 121 V HA -0.166 3.957 4.120 0.004 0.000 0.252 121 V C 1.584 177.615 176.094 -0.105 0.000 1.065 121 V CA 2.118 64.346 62.300 -0.121 0.000 1.083 121 V CB -0.137 31.648 31.823 -0.064 0.000 0.692 121 V HN 0.356 nan 8.190 nan 0.000 0.468 122 T N -0.069 114.419 114.554 -0.111 0.000 2.770 122 T HA -0.122 4.231 4.350 0.004 0.000 0.263 122 T C 1.888 176.561 174.700 -0.046 0.000 1.039 122 T CA 1.698 63.791 62.100 -0.012 0.000 1.142 122 T CB -0.256 68.703 68.868 0.152 0.000 0.868 122 T HN 0.484 nan 8.240 nan 0.000 0.435 123 K N 0.712 121.006 120.400 -0.176 0.000 2.063 123 K HA -0.201 4.122 4.320 0.004 0.000 0.208 123 K C 2.408 178.934 176.600 -0.122 0.000 1.048 123 K CA 1.515 57.698 56.287 -0.173 0.000 0.928 123 K CB -0.114 32.140 32.500 -0.411 0.000 0.713 123 K HN 0.161 nan 8.250 nan 0.000 0.442 124 Q N 0.399 120.111 119.800 -0.146 0.000 2.119 124 Q HA -0.080 4.262 4.340 0.004 0.000 0.201 124 Q C 1.862 177.823 176.000 -0.066 0.000 0.972 124 Q CA 1.335 57.078 55.803 -0.101 0.000 0.847 124 Q CB 0.056 28.731 28.738 -0.105 0.000 0.903 124 Q HN 0.152 nan 8.270 nan 0.000 0.433 125 V N 0.076 119.957 119.914 -0.054 0.000 2.548 125 V HA -0.192 3.930 4.120 0.004 0.000 0.249 125 V C 2.125 178.204 176.094 -0.025 0.000 1.055 125 V CA 1.236 63.514 62.300 -0.036 0.000 1.065 125 V CB -0.437 31.373 31.823 -0.021 0.000 0.681 125 V HN 0.360 nan 8.190 nan 0.000 0.462 126 L N -0.723 120.489 121.223 -0.018 0.000 2.046 126 L HA -0.162 4.180 4.340 0.004 0.000 0.208 126 L C 2.463 179.326 176.870 -0.013 0.000 1.077 126 L CA 1.698 56.534 54.840 -0.007 0.000 0.747 126 L CB -0.418 41.646 42.059 0.009 0.000 0.896 126 L HN 0.319 nan 8.230 nan 0.000 0.432 127 K N -0.386 120.001 120.400 -0.022 0.000 2.103 127 K HA 0.100 4.423 4.320 0.004 0.000 0.215 127 K C 2.130 178.714 176.600 -0.027 0.000 1.027 127 K CA 0.756 57.030 56.287 -0.021 0.000 0.953 127 K CB -0.462 32.024 32.500 -0.024 0.000 0.904 127 K HN 0.073 nan 8.250 nan 0.000 0.454 128 A N 1.491 124.290 122.820 -0.035 0.000 1.958 128 A HA -0.167 4.156 4.320 0.004 0.000 0.221 128 A C 2.304 179.864 177.584 -0.040 0.000 1.178 128 A CA 2.275 54.289 52.037 -0.038 0.000 0.642 128 A CB -1.495 17.477 19.000 -0.047 0.000 0.816 128 A HN 0.586 nan 8.150 nan 0.000 0.453 129 G N -1.882 106.893 108.800 -0.042 0.000 2.535 129 G HA2 0.239 4.202 3.960 0.004 0.000 0.218 129 G HA3 0.239 4.202 3.960 0.004 0.000 0.218 129 G C 1.397 176.279 174.900 -0.029 0.000 1.122 129 G CA 0.868 45.944 45.100 -0.040 0.000 0.769 129 G HN 1.751 nan 8.290 nan 0.000 0.549 130 G N -0.325 108.460 108.800 -0.024 0.000 2.168 130 G HA2 -0.411 3.552 3.960 0.004 0.000 0.263 130 G HA3 -0.411 3.552 3.960 0.004 0.000 0.263 130 G C 1.097 175.989 174.900 -0.014 0.000 0.977 130 G CA 1.020 46.110 45.100 -0.018 0.000 0.659 130 G HN 0.487 nan 8.290 nan 0.000 0.533 131 M N -0.881 118.711 119.600 -0.014 0.000 2.067 131 M HA 0.063 4.546 4.480 0.004 0.000 0.260 131 M C 2.419 178.713 176.300 -0.009 0.000 1.069 131 M CA 2.308 57.601 55.300 -0.011 0.000 1.117 131 M CB -0.197 32.398 32.600 -0.009 0.000 1.334 131 M HN 0.324 nan 8.290 nan 0.000 0.407 132 L N 0.918 122.137 121.223 -0.007 0.000 2.012 132 L HA -0.234 4.108 4.340 0.004 0.000 0.210 132 L C 2.335 179.202 176.870 -0.006 0.000 1.073 132 L CA 2.290 57.128 54.840 -0.005 0.000 0.748 132 L CB -0.915 41.143 42.059 -0.001 0.000 0.891 132 L HN 0.490 nan 8.230 nan 0.000 0.431 133 E N -0.781 119.415 120.200 -0.007 0.000 2.110 133 E HA -0.289 4.063 4.350 0.004 0.000 0.193 133 E C 2.423 179.019 176.600 -0.007 0.000 0.988 133 E CA 1.073 57.470 56.400 -0.006 0.000 0.804 133 E CB -0.171 29.525 29.700 -0.007 0.000 0.745 133 E HN 0.458 nan 8.360 nan 0.000 0.458 134 R N -0.441 120.054 120.500 -0.008 0.000 2.081 134 R HA -0.115 4.228 4.340 0.004 0.000 0.235 134 R C 1.474 177.768 176.300 -0.009 0.000 1.131 134 R CA 1.669 57.764 56.100 -0.009 0.000 0.960 134 R CB -0.245 30.049 30.300 -0.010 0.000 0.856 134 R HN 0.358 nan 8.270 nan 0.000 0.436 135 G N -0.258 108.536 108.800 -0.010 0.000 2.157 135 G HA2 -0.276 3.687 3.960 0.004 0.000 0.248 135 G HA3 -0.276 3.687 3.960 0.004 0.000 0.248 135 G C 0.143 175.035 174.900 -0.013 0.000 0.979 135 G CA 0.629 45.722 45.100 -0.010 0.000 0.650 135 G HN 0.679 nan 8.290 nan 0.000 0.529 136 T N -2.636 111.910 114.554 -0.014 0.000 2.887 136 T HA 1.010 5.363 4.350 0.004 0.000 0.292 136 T C 0.215 174.904 174.700 -0.019 0.000 1.087 136 T CA 0.153 62.242 62.100 -0.018 0.000 1.009 136 T CB 2.619 71.476 68.868 -0.018 0.000 1.203 136 T HN 2.201 nan 8.240 nan 0.000 0.518 137 G N -0.056 108.730 108.800 -0.023 0.000 2.361 137 G HA2 0.451 4.414 3.960 0.004 0.000 0.305 137 G HA3 0.451 4.414 3.960 0.004 0.000 0.305 137 G C -1.923 172.960 174.900 -0.028 0.000 1.367 137 G CA -1.152 43.934 45.100 -0.023 0.000 0.951 137 G HN 0.784 nan 8.290 nan 0.000 0.615 138 R N -0.561 119.924 120.500 -0.025 0.000 2.515 138 R HA 0.705 5.047 4.340 0.004 0.000 0.291 138 R C -0.934 175.357 176.300 -0.015 0.000 1.046 138 R CA -0.607 55.475 56.100 -0.029 0.000 0.914 138 R CB 1.366 31.641 30.300 -0.041 0.000 1.191 138 R HN 0.531 nan 8.270 nan 0.000 0.435 139 I N 4.392 124.957 120.570 -0.008 0.000 2.406 139 I HA 0.449 4.622 4.170 0.004 0.000 0.290 139 I C -0.809 175.316 176.117 0.013 0.000 0.999 139 I CA -1.063 60.245 61.300 0.014 0.000 1.124 139 I CB 2.081 40.101 38.000 0.035 0.000 1.289 139 I HN 0.226 nan 8.210 nan 0.000 0.441 140 V N 5.765 125.690 119.914 0.019 0.000 2.525 140 V HA 0.395 4.518 4.120 0.004 0.000 0.299 140 V C -0.581 175.531 176.094 0.030 0.000 1.034 140 V CA -0.820 61.490 62.300 0.016 0.000 0.863 140 V CB 1.765 33.590 31.823 0.003 0.000 0.999 140 V HN 0.626 nan 8.190 nan 0.000 0.423 141 N N 4.799 123.522 118.700 0.038 0.000 2.424 141 N HA 0.470 5.212 4.740 0.004 0.000 0.271 141 N C -0.669 174.851 175.510 0.017 0.000 0.985 141 N CA -0.579 52.496 53.050 0.042 0.000 0.921 141 N CB 2.219 40.755 38.487 0.080 0.000 1.149 141 N HN 0.431 nan 8.380 nan 0.000 0.492 142 I N 2.075 122.650 120.570 0.009 0.000 2.363 142 I HA 0.154 4.326 4.170 0.004 0.000 0.292 142 I C 1.228 177.332 176.117 -0.020 0.000 1.075 142 I CA -0.136 61.163 61.300 -0.002 0.000 1.333 142 I CB -0.151 37.853 38.000 0.006 0.000 1.415 142 I HN 0.499 nan 8.210 nan 0.000 0.502 143 A N 5.265 128.061 122.820 -0.040 0.000 3.513 143 A HA 0.705 5.027 4.320 0.004 0.000 0.195 143 A C 0.542 178.067 177.584 -0.098 0.000 2.063 143 A CA 0.330 52.317 52.037 -0.084 0.000 1.375 143 A CB 0.430 19.371 19.000 -0.098 0.000 1.204 143 A HN 0.657 nan 8.150 nan 0.000 0.385 144 S N -4.403 111.226 115.700 -0.117 0.000 2.752 144 S HA 0.188 4.661 4.470 0.004 0.000 0.279 144 S C 0.252 174.767 174.600 -0.142 0.000 0.949 144 S CA 0.316 58.458 58.200 -0.097 0.000 0.916 144 S CB -0.060 63.099 63.200 -0.070 0.000 1.157 144 S HN 0.556 nan 8.310 nan 0.000 0.459 145 T N 2.318 116.796 114.554 -0.127 0.000 3.007 145 T HA 0.084 4.437 4.350 0.004 0.000 0.270 145 T C 1.709 176.325 174.700 -0.139 0.000 1.107 145 T CA 1.630 63.637 62.100 -0.154 0.000 1.118 145 T CB -0.668 68.118 68.868 -0.138 0.000 0.889 145 T HN 0.898 nan 8.240 nan 0.000 0.506 146 G N 0.120 108.872 108.800 -0.080 0.000 2.776 146 G HA2 0.145 4.108 3.960 0.004 0.000 0.209 146 G HA3 0.145 4.108 3.960 0.004 0.000 0.209 146 G C 1.324 176.160 174.900 -0.107 0.000 1.145 146 G CA 0.501 45.601 45.100 -0.000 0.000 0.791 146 G HN 0.535 nan 8.290 nan 0.000 0.530 147 G N -0.197 108.415 108.800 -0.313 0.000 2.939 147 G HA2 0.175 4.137 3.960 0.004 0.000 0.210 147 G HA3 0.175 4.137 3.960 0.004 0.000 0.210 147 G C 1.424 175.641 174.900 -1.138 0.000 1.160 147 G CA 0.180 44.918 45.100 -0.603 0.000 0.770 147 G HN 0.457 nan 8.290 nan 0.000 0.543 148 K N -0.859 119.143 120.400 -0.663 0.000 2.412 148 K HA 0.167 4.490 4.320 0.004 0.000 0.201 148 K C 0.485 177.124 176.600 0.064 0.000 1.275 148 K CA 0.006 56.054 56.287 -0.399 0.000 0.910 148 K CB 0.322 32.431 32.500 -0.651 0.000 1.346 148 K HN 0.130 nan 8.250 nan 0.000 0.490 149 Q N 0.774 120.606 119.800 0.052 0.000 2.205 149 Q HA 0.365 4.708 4.340 0.004 0.000 0.249 149 Q C 0.212 176.366 176.000 0.256 0.000 0.948 149 Q CA -0.487 55.426 55.803 0.184 0.000 0.895 149 Q CB 1.188 29.986 28.738 0.100 0.000 1.249 149 Q HN 0.130 nan 8.270 nan 0.000 0.458 150 G N -0.126 108.795 108.800 0.202 0.000 2.448 150 G HA2 0.461 4.424 3.960 0.004 0.000 0.285 150 G HA3 0.461 4.424 3.960 0.004 0.000 0.285 150 G C -0.737 174.245 174.900 0.137 0.000 1.176 150 G CA -0.419 44.779 45.100 0.163 0.000 0.852 150 G HN 0.285 nan 8.290 nan 0.000 0.530 151 V N 2.121 122.121 119.914 0.144 0.000 2.448 151 V HA 0.307 4.430 4.120 0.004 0.000 0.295 151 V C 0.534 176.698 176.094 0.117 0.000 1.025 151 V CA -0.816 61.567 62.300 0.138 0.000 0.859 151 V CB 1.405 33.338 31.823 0.184 0.000 0.988 151 V HN 0.806 nan 8.190 nan 0.000 0.431 152 V N 2.392 122.352 119.914 0.077 0.000 2.599 152 V HA 0.278 4.400 4.120 0.004 0.000 0.300 152 V C 0.771 176.922 176.094 0.095 0.000 1.034 152 V CA 0.184 62.492 62.300 0.014 0.000 1.115 152 V CB -0.961 30.810 31.823 -0.087 0.000 0.934 152 V HN 1.056 nan 8.190 nan 0.000 0.485 153 H N 1.764 120.881 119.070 0.078 0.000 2.791 153 H HA -0.158 4.399 4.556 0.002 0.000 0.302 153 H C 0.722 176.097 175.328 0.079 0.000 1.198 153 H CA 0.451 56.543 56.048 0.073 0.000 1.145 153 H CB -0.966 28.831 29.762 0.058 0.000 1.385 153 H HN 1.246 nan 8.280 nan 0.000 0.409 154 A N -0.356 122.591 122.820 0.212 0.000 2.897 154 A HA 0.684 5.006 4.320 0.004 0.000 0.230 154 A C 1.294 178.997 177.584 0.200 0.000 0.896 154 A CA 0.452 52.597 52.037 0.181 0.000 1.114 154 A CB 0.027 19.123 19.000 0.160 0.000 1.230 154 A HN 0.453 nan 8.150 nan 0.000 0.481 155 A N 2.033 124.973 122.820 0.200 0.000 1.873 155 A HA -0.030 4.293 4.320 0.004 0.000 0.218 155 A C 0.442 178.121 177.584 0.158 0.000 1.193 155 A CA 2.275 54.440 52.037 0.215 0.000 0.629 155 A CB -1.203 17.968 19.000 0.286 0.000 0.826 155 A HN 0.475 nan 8.150 nan 0.000 0.447 156 P HA -0.184 nan 4.420 nan 0.000 0.217 156 P C 1.510 178.655 177.300 -0.258 0.000 1.150 156 P CA 1.434 64.287 63.100 -0.411 0.000 0.832 156 P CB -0.249 31.242 31.700 -0.347 0.000 0.787 157 Y N 1.475 121.687 120.300 -0.147 0.000 2.200 157 Y HA -0.140 4.413 4.550 0.005 0.000 0.290 157 Y C 2.551 178.426 175.900 -0.043 0.000 1.137 157 Y CA 1.916 59.960 58.100 -0.094 0.000 1.163 157 Y CB -0.761 37.676 38.460 -0.037 0.000 0.988 157 Y HN -0.117 nan 8.280 nan 0.000 0.518 158 S N 0.292 116.019 115.700 0.044 0.000 2.355 158 S HA -0.163 4.309 4.470 0.004 0.000 0.222 158 S C 2.291 176.920 174.600 0.049 0.000 1.031 158 S CA 0.971 59.214 58.200 0.073 0.000 0.993 158 S CB -0.865 62.423 63.200 0.147 0.000 0.859 158 S HN 0.641 nan 8.310 nan 0.000 0.453 159 A N 2.068 124.856 122.820 -0.053 0.000 1.873 159 A HA -0.192 4.130 4.320 0.004 0.000 0.218 159 A C 2.416 179.950 177.584 -0.083 0.000 1.193 159 A CA 2.493 54.489 52.037 -0.068 0.000 0.629 159 A CB -1.305 17.646 19.000 -0.082 0.000 0.826 159 A HN 0.652 nan 8.150 nan 0.000 0.447 160 S N -0.604 114.971 115.700 -0.207 0.000 2.368 160 S HA -0.176 4.297 4.470 0.004 0.000 0.225 160 S C 1.892 176.391 174.600 -0.168 0.000 1.030 160 S CA 1.498 59.575 58.200 -0.206 0.000 0.999 160 S CB -0.286 62.752 63.200 -0.269 0.000 0.844 160 S HN 0.446 nan 8.310 nan 0.000 0.459 161 K N 0.861 121.112 120.400 -0.249 0.000 2.103 161 K HA 0.046 4.369 4.320 0.004 0.000 0.204 161 K C 2.166 178.693 176.600 -0.122 0.000 1.052 161 K CA 1.180 57.317 56.287 -0.251 0.000 0.945 161 K CB -0.836 31.393 32.500 -0.453 0.000 0.722 161 K HN 0.637 nan 8.250 nan 0.000 0.443 162 H N 0.003 118.996 119.070 -0.128 0.000 2.290 162 H HA -0.096 4.463 4.556 0.004 0.000 0.298 162 H C 2.076 177.390 175.328 -0.024 0.000 1.087 162 H CA 1.705 57.722 56.048 -0.052 0.000 1.291 162 H CB -0.112 29.639 29.762 -0.019 0.000 1.369 162 H HN 0.326 nan 8.280 nan 0.000 0.492 163 G N 0.359 109.220 108.800 0.101 0.000 2.475 163 G HA2 -0.234 3.728 3.960 0.004 0.000 0.220 163 G HA3 -0.234 3.728 3.960 0.004 0.000 0.220 163 G C 1.916 176.861 174.900 0.075 0.000 1.125 163 G CA 1.180 46.321 45.100 0.068 0.000 0.755 163 G HN 0.248 nan 8.290 nan 0.000 0.565 164 V N 0.297 120.230 119.914 0.031 0.000 2.307 164 V HA -0.155 3.967 4.120 0.004 0.000 0.245 164 V C 3.010 179.167 176.094 0.106 0.000 1.045 164 V CA 1.431 63.771 62.300 0.067 0.000 1.024 164 V CB -0.350 31.469 31.823 -0.007 0.000 0.651 164 V HN 0.261 nan 8.190 nan 0.000 0.449 165 V N 1.070 120.999 119.914 0.026 0.000 2.282 165 V HA -0.258 3.865 4.120 0.004 0.000 0.249 165 V C 2.663 178.786 176.094 0.048 0.000 1.057 165 V CA 2.386 64.692 62.300 0.009 0.000 1.032 165 V CB -1.558 30.230 31.823 -0.058 0.000 0.645 165 V HN 0.619 nan 8.190 nan 0.000 0.447 166 G N -0.944 107.900 108.800 0.074 0.000 2.446 166 G HA2 -0.349 3.614 3.960 0.004 0.000 0.217 166 G HA3 -0.349 3.614 3.960 0.004 0.000 0.217 166 G C 1.591 176.544 174.900 0.089 0.000 1.168 166 G CA 1.135 46.282 45.100 0.079 0.000 0.771 166 G HN 0.529 nan 8.290 nan 0.000 0.551 167 F N 1.992 121.945 119.950 0.005 0.000 2.171 167 F HA -0.087 4.443 4.527 0.004 0.000 0.300 167 F C 2.792 178.603 175.800 0.019 0.000 1.090 167 F CA 2.058 60.066 58.000 0.014 0.000 1.293 167 F CB -0.275 38.741 39.000 0.027 0.000 1.013 167 F HN 0.110 nan 8.300 nan 0.000 0.486 168 T N 0.486 115.027 114.554 -0.020 0.000 2.746 168 T HA -0.176 4.176 4.350 0.004 0.000 0.267 168 T C 1.863 176.477 174.700 -0.142 0.000 1.039 168 T CA 1.703 63.744 62.100 -0.098 0.000 1.142 168 T CB -0.207 68.673 68.868 0.019 0.000 0.866 168 T HN 0.269 nan 8.240 nan 0.000 0.444 169 K N 1.019 121.366 120.400 -0.087 0.000 2.057 169 K HA 0.116 4.439 4.320 0.004 0.000 0.206 169 K C 2.700 179.236 176.600 -0.106 0.000 1.050 169 K CA 1.059 57.303 56.287 -0.071 0.000 0.935 169 K CB -0.240 32.244 32.500 -0.027 0.000 0.715 169 K HN 0.259 nan 8.250 nan 0.000 0.439 170 A N 1.556 124.292 122.820 -0.140 0.000 1.873 170 A HA -0.135 4.188 4.320 0.004 0.000 0.215 170 A C 2.102 179.560 177.584 -0.210 0.000 1.186 170 A CA 1.106 53.055 52.037 -0.148 0.000 0.616 170 A CB -0.621 18.302 19.000 -0.128 0.000 0.823 170 A HN 0.211 nan 8.150 nan 0.000 0.442 171 L N -0.721 120.273 121.223 -0.382 0.000 2.027 171 L HA -0.106 4.237 4.340 0.004 0.000 0.206 171 L C 2.699 179.451 176.870 -0.196 0.000 1.074 171 L CA 1.474 56.099 54.840 -0.358 0.000 0.745 171 L CB -0.932 40.758 42.059 -0.615 0.000 0.898 171 L HN 0.493 nan 8.230 nan 0.000 0.433 172 G N 0.282 108.976 108.800 -0.176 0.000 2.529 172 G HA2 -0.312 3.650 3.960 0.004 0.000 0.219 172 G HA3 -0.312 3.650 3.960 0.004 0.000 0.219 172 G C 1.544 176.398 174.900 -0.077 0.000 1.177 172 G CA 1.110 46.148 45.100 -0.103 0.000 0.773 172 G HN 0.351 nan 8.290 nan 0.000 0.573 173 L N 0.160 121.338 121.223 -0.074 0.000 2.046 173 L HA -0.056 4.287 4.340 0.004 0.000 0.208 173 L C 2.777 179.618 176.870 -0.048 0.000 1.077 173 L CA 1.609 56.417 54.840 -0.052 0.000 0.747 173 L CB -0.498 41.533 42.059 -0.046 0.000 0.896 173 L HN 0.396 nan 8.230 nan 0.000 0.432 174 E N 0.789 120.953 120.200 -0.061 0.000 2.118 174 E HA -0.211 4.141 4.350 0.004 0.000 0.195 174 E C 1.938 178.515 176.600 -0.038 0.000 0.992 174 E CA 1.146 57.518 56.400 -0.047 0.000 0.804 174 E CB 0.046 29.713 29.700 -0.055 0.000 0.741 174 E HN 0.516 nan 8.360 nan 0.000 0.458 175 L N -0.216 120.980 121.223 -0.046 0.000 2.640 175 L HA 0.295 4.637 4.340 0.004 0.000 0.230 175 L C 2.201 179.052 176.870 -0.031 0.000 1.123 175 L CA 0.182 55.001 54.840 -0.034 0.000 0.900 175 L CB 0.176 42.213 42.059 -0.036 0.000 1.146 175 L HN 0.119 nan 8.230 nan 0.000 0.484 176 A N 0.718 123.518 122.820 -0.034 0.000 1.997 176 A HA -0.220 4.102 4.320 0.004 0.000 0.221 176 A C 2.266 179.837 177.584 -0.022 0.000 1.172 176 A CA 1.594 53.614 52.037 -0.028 0.000 0.645 176 A CB -0.297 18.687 19.000 -0.027 0.000 0.813 176 A HN 0.291 nan 8.150 nan 0.000 0.454 177 R N -0.634 119.855 120.500 -0.019 0.000 2.276 177 R HA -0.011 4.331 4.340 0.004 0.000 0.196 177 R C 2.176 178.467 176.300 -0.015 0.000 0.961 177 R CA 1.393 57.484 56.100 -0.015 0.000 1.024 177 R CB -1.129 29.164 30.300 -0.012 0.000 0.940 177 R HN 0.808 nan 8.270 nan 0.000 0.480 178 T N -3.271 111.273 114.554 -0.016 0.000 2.942 178 T HA 0.059 4.412 4.350 0.004 0.000 0.265 178 T C 1.469 176.159 174.700 -0.016 0.000 1.062 178 T CA 1.330 63.421 62.100 -0.015 0.000 1.139 178 T CB 0.213 69.072 68.868 -0.015 0.000 0.883 178 T HN 0.338 nan 8.240 nan 0.000 0.468 179 G N 0.881 109.669 108.800 -0.020 0.000 2.192 179 G HA2 -0.105 3.858 3.960 0.004 0.000 0.193 179 G HA3 -0.105 3.858 3.960 0.004 0.000 0.193 179 G C -0.032 174.853 174.900 -0.025 0.000 0.999 179 G CA -0.141 44.946 45.100 -0.021 0.000 0.659 179 G HN 0.622 nan 8.290 nan 0.000 0.503 180 I N 2.579 123.134 120.570 -0.025 0.000 2.353 180 I HA 0.507 4.679 4.170 0.004 0.000 0.293 180 I C 0.933 177.030 176.117 -0.033 0.000 0.992 180 I CA -0.167 61.117 61.300 -0.027 0.000 1.268 180 I CB 1.741 39.728 38.000 -0.022 0.000 1.387 180 I HN 0.261 nan 8.210 nan 0.000 0.478 181 T N 3.043 117.574 114.554 -0.038 0.000 2.945 181 T HA 0.753 5.105 4.350 0.004 0.000 0.286 181 T C -0.566 174.110 174.700 -0.040 0.000 1.025 181 T CA -0.715 61.359 62.100 -0.043 0.000 1.039 181 T CB 1.998 70.834 68.868 -0.054 0.000 1.068 181 T HN 0.237 nan 8.240 nan 0.000 0.497 182 V N 2.297 122.185 119.914 -0.043 0.000 2.488 182 V HA 0.530 4.653 4.120 0.004 0.000 0.293 182 V C -0.805 175.269 176.094 -0.033 0.000 1.027 182 V CA -0.856 61.421 62.300 -0.038 0.000 0.862 182 V CB 0.997 32.779 31.823 -0.068 0.000 1.008 182 V HN 1.049 nan 8.190 nan 0.000 0.428 183 N N 1.763 120.453 118.700 -0.018 0.000 2.571 183 N HA 0.912 5.655 4.740 0.004 0.000 0.273 183 N C -0.858 174.654 175.510 0.003 0.000 1.340 183 N CA -0.624 52.419 53.050 -0.012 0.000 0.789 183 N CB 2.350 40.827 38.487 -0.016 0.000 1.514 183 N HN 0.855 nan 8.380 nan 0.000 0.499 184 A N 0.446 123.266 122.820 0.001 0.000 2.386 184 A HA 0.704 5.027 4.320 0.004 0.000 0.311 184 A C -1.193 176.386 177.584 -0.009 0.000 1.068 184 A CA -0.543 51.494 52.037 0.000 0.000 0.743 184 A CB 1.003 20.000 19.000 -0.005 0.000 1.258 184 A HN 0.366 nan 8.150 nan 0.000 0.429 185 V N 0.777 120.686 119.914 -0.008 0.000 2.435 185 V HA 0.344 4.466 4.120 0.004 0.000 0.290 185 V C -0.460 175.616 176.094 -0.030 0.000 1.030 185 V CA -0.500 61.794 62.300 -0.009 0.000 0.881 185 V CB 1.165 32.991 31.823 0.006 0.000 0.983 185 V HN 0.938 nan 8.190 nan 0.000 0.445 186 C N 7.089 126.361 119.300 -0.048 0.000 2.250 186 C HA 0.468 4.930 4.460 0.004 0.000 0.319 186 C C -2.386 172.568 174.990 -0.060 0.000 1.124 186 C CA -1.414 57.560 59.018 -0.073 0.000 1.527 186 C CB 0.235 27.904 27.740 -0.119 0.000 2.001 186 C HN 0.624 nan 8.230 nan 0.000 0.435 187 P HA 0.315 nan 4.420 nan 0.000 0.278 187 P C 0.483 177.745 177.300 -0.063 0.000 1.238 187 P CA 0.450 63.534 63.100 -0.028 0.000 0.794 187 P CB 0.962 32.662 31.700 -0.000 0.000 0.955 188 G N 1.314 110.079 108.800 -0.058 0.000 3.311 188 G HA2 0.184 4.146 3.960 0.004 0.000 0.169 188 G HA3 0.184 4.146 3.960 0.004 0.000 0.169 188 G C -0.801 173.982 174.900 -0.196 0.000 1.852 188 G CA -0.287 44.730 45.100 -0.138 0.000 1.010 188 G HN 0.378 nan 8.290 nan 0.000 0.530 189 F N 0.616 120.592 119.950 0.044 0.000 2.368 189 F HA 0.478 5.008 4.527 0.004 0.000 0.362 189 F C 0.369 176.318 175.800 0.248 0.000 1.137 189 F CA -0.313 57.760 58.000 0.120 0.000 1.161 189 F CB 1.580 40.557 39.000 -0.038 0.000 1.265 189 F HN 0.106 nan 8.300 nan 0.000 0.530 190 V N 3.928 124.060 119.914 0.364 0.000 2.435 190 V HA 0.435 4.558 4.120 0.004 0.000 0.290 190 V C -0.245 175.961 176.094 0.187 0.000 1.030 190 V CA -0.700 61.767 62.300 0.277 0.000 0.881 190 V CB 1.626 33.523 31.823 0.123 0.000 0.983 190 V HN 0.612 nan 8.190 nan 0.000 0.445 191 E N 4.655 124.891 120.200 0.060 0.000 2.161 191 E HA 0.394 4.746 4.350 0.004 0.000 0.263 191 E C 0.055 176.585 176.600 -0.117 0.000 1.185 191 E CA 0.724 56.987 56.400 -0.230 0.000 0.938 191 E CB -0.097 29.440 29.700 -0.272 0.000 1.023 191 E HN 1.072 nan 8.360 nan 0.000 0.433 192 T N 0.950 115.443 114.554 -0.103 0.000 2.787 192 T HA 0.434 4.786 4.350 0.004 0.000 0.297 192 T C -2.099 172.575 174.700 -0.043 0.000 1.221 192 T CA -1.573 60.498 62.100 -0.049 0.000 1.006 192 T CB 1.284 70.145 68.868 -0.011 0.000 1.328 192 T HN -0.006 nan 8.240 nan 0.000 0.509 193 P HA -0.041 nan 4.420 nan 0.000 0.216 193 P C 1.719 179.016 177.300 -0.005 0.000 1.150 193 P CA 1.023 64.115 63.100 -0.012 0.000 0.837 193 P CB -0.033 31.663 31.700 -0.007 0.000 0.786 194 M N -0.921 118.680 119.600 0.000 0.000 2.296 194 M HA -0.086 4.397 4.480 0.004 0.000 0.265 194 M C 1.740 178.052 176.300 0.021 0.000 1.064 194 M CA 1.576 56.881 55.300 0.007 0.000 1.109 194 M CB -0.277 32.329 32.600 0.010 0.000 1.396 194 M HN -0.129 nan 8.290 nan 0.000 0.430 195 A N 0.119 122.951 122.820 0.020 0.000 2.070 195 A HA 0.024 4.346 4.320 0.004 0.000 0.220 195 A C 2.190 179.805 177.584 0.052 0.000 1.159 195 A CA 1.571 53.638 52.037 0.050 0.000 0.656 195 A CB -0.771 18.181 19.000 -0.081 0.000 0.800 195 A HN 0.653 nan 8.150 nan 0.000 0.453 196 A N -0.843 121.990 122.820 0.021 0.000 1.903 196 A HA 0.070 4.392 4.320 0.004 0.000 0.213 196 A C 2.371 179.968 177.584 0.022 0.000 1.185 196 A CA 1.537 53.589 52.037 0.024 0.000 0.628 196 A CB -0.691 18.315 19.000 0.010 0.000 0.830 196 A HN 0.403 nan 8.150 nan 0.000 0.446 197 S N -0.007 115.703 115.700 0.017 0.000 2.370 197 S HA -0.190 4.283 4.470 0.004 0.000 0.226 197 S C 2.028 176.639 174.600 0.018 0.000 1.033 197 S CA 1.795 60.001 58.200 0.010 0.000 1.011 197 S CB -0.753 62.447 63.200 0.001 0.000 0.852 197 S HN 0.919 nan 8.310 nan 0.000 0.457 198 V N 0.112 120.049 119.914 0.039 0.000 2.667 198 V HA 0.093 4.215 4.120 0.004 0.000 0.252 198 V C 0.826 176.963 176.094 0.072 0.000 1.065 198 V CA 0.901 63.237 62.300 0.060 0.000 1.083 198 V CB -0.666 31.226 31.823 0.116 0.000 0.692 198 V HN 0.232 nan 8.190 nan 0.000 0.468 199 R N 2.862 123.403 120.500 0.068 0.000 2.387 199 R HA 0.310 4.653 4.340 0.004 0.000 0.321 199 R C 0.201 176.508 176.300 0.011 0.000 1.174 199 R CA 0.290 56.416 56.100 0.042 0.000 1.002 199 R CB -0.054 30.264 30.300 0.029 0.000 1.028 199 R HN 0.859 nan 8.270 nan 0.000 0.482 209 S N 1.507 117.217 115.700 0.016 0.000 2.658 209 S HA 0.257 4.730 4.470 0.004 0.000 0.249 209 S C 0.939 175.537 174.600 -0.004 0.000 1.363 209 S CA 0.382 58.584 58.200 0.003 0.000 0.964 209 S CB 0.660 63.858 63.200 -0.002 0.000 0.973 209 S HN 1.290 nan 8.310 nan 0.000 0.588 210 T N -0.466 114.081 114.554 -0.011 0.000 4.593 210 T HA 0.215 4.567 4.350 0.004 0.000 0.269 210 T C 0.506 175.190 174.700 -0.028 0.000 0.942 210 T CA -0.474 61.616 62.100 -0.017 0.000 1.517 210 T CB -0.474 68.385 68.868 -0.017 0.000 2.123 210 T HN 0.492 nan 8.240 nan 0.000 0.377 211 E N 2.307 122.486 120.200 -0.035 0.000 2.534 211 E HA -0.055 4.297 4.350 0.004 0.000 0.264 211 E C -0.428 176.131 176.600 -0.068 0.000 0.981 211 E CA 0.458 56.827 56.400 -0.052 0.000 0.948 211 E CB 0.266 29.934 29.700 -0.053 0.000 0.934 211 E HN 0.538 nan 8.360 nan 0.000 0.459 212 E N 1.034 121.177 120.200 -0.095 0.000 2.194 212 E HA 0.455 4.807 4.350 0.004 0.000 0.284 212 E C -0.745 175.729 176.600 -0.211 0.000 1.035 212 E CA -0.424 55.899 56.400 -0.129 0.000 0.836 212 E CB 1.268 30.886 29.700 -0.136 0.000 1.070 212 E HN 0.421 nan 8.360 nan 0.000 0.401 213 A N 2.859 125.567 122.820 -0.187 0.000 2.449 213 A HA 0.463 4.785 4.320 0.004 0.000 0.302 213 A C -0.946 176.571 177.584 -0.111 0.000 1.048 213 A CA -0.793 51.111 52.037 -0.220 0.000 0.708 213 A CB 0.545 19.481 19.000 -0.107 0.000 1.274 213 A HN 0.511 nan 8.150 nan 0.000 0.410 214 F N 1.995 121.976 119.950 0.051 0.000 2.668 214 F HA 0.202 4.732 4.527 0.005 0.000 0.365 214 F C 0.511 176.316 175.800 0.008 0.000 1.165 214 F CA 0.337 58.394 58.000 0.094 0.000 1.344 214 F CB -0.411 38.677 39.000 0.147 0.000 1.658 214 F HN 0.703 nan 8.300 nan 0.000 0.620 215 D N -3.297 117.162 120.400 0.099 0.000 2.204 215 D HA 0.038 4.680 4.640 0.004 0.000 0.337 215 D C 1.892 178.176 176.300 -0.026 0.000 1.054 215 D CA -0.108 53.910 54.000 0.028 0.000 0.869 215 D CB 0.118 40.934 40.800 0.027 0.000 1.548 215 D HN -0.126 nan 8.370 nan 0.000 0.530 216 R N 0.900 121.376 120.500 -0.041 0.000 2.052 216 R HA 0.266 4.609 4.340 0.004 0.000 0.226 216 R C 2.211 178.437 176.300 -0.123 0.000 1.145 216 R CA 0.800 56.861 56.100 -0.065 0.000 0.952 216 R CB -0.607 29.660 30.300 -0.055 0.000 0.847 216 R HN 0.278 nan 8.270 nan 0.000 0.431 217 I N 0.733 121.187 120.570 -0.194 0.000 2.286 217 I HA -0.182 3.991 4.170 0.004 0.000 0.245 217 I C 1.819 177.696 176.117 -0.400 0.000 1.104 217 I CA 1.267 62.320 61.300 -0.413 0.000 1.397 217 I CB -0.507 37.093 38.000 -0.668 0.000 1.072 217 I HN 0.135 nan 8.210 nan 0.000 0.417 218 T N 0.967 115.347 114.554 -0.290 0.000 2.897 218 T HA -0.121 4.231 4.350 0.004 0.000 0.271 218 T C 1.888 176.502 174.700 -0.143 0.000 1.084 218 T CA 1.248 63.207 62.100 -0.235 0.000 1.123 218 T CB -0.177 68.633 68.868 -0.096 0.000 0.865 218 T HN 0.482 nan 8.240 nan 0.000 0.496 219 A N 1.572 124.324 122.820 -0.114 0.000 1.975 219 A HA 0.056 4.379 4.320 0.004 0.000 0.215 219 A C 2.326 179.871 177.584 -0.066 0.000 1.170 219 A CA 0.566 52.561 52.037 -0.070 0.000 0.656 219 A CB -0.211 18.759 19.000 -0.051 0.000 0.821 219 A HN 0.386 nan 8.150 nan 0.000 0.449 220 R N -0.514 119.932 120.500 -0.089 0.000 2.193 220 R HA 0.085 4.427 4.340 0.004 0.000 0.213 220 R C -0.258 176.030 176.300 -0.021 0.000 1.055 220 R CA 0.290 56.362 56.100 -0.046 0.000 0.995 220 R CB -0.143 30.134 30.300 -0.039 0.000 0.893 220 R HN 0.295 nan 8.270 nan 0.000 0.459 221 V N 3.124 123.004 119.914 -0.057 0.000 2.408 221 V HA 0.073 4.196 4.120 0.004 0.000 0.267 221 V C -1.499 174.581 176.094 -0.022 0.000 1.047 221 V CA -1.301 60.988 62.300 -0.020 0.000 0.937 221 V CB 1.408 33.196 31.823 -0.058 0.000 0.999 221 V HN -0.017 nan 8.190 nan 0.000 0.472 222 P HA -0.206 nan 4.420 nan 0.000 0.216 222 P C 1.444 178.738 177.300 -0.012 0.000 1.157 222 P CA 1.568 64.666 63.100 -0.004 0.000 0.880 222 P CB 0.026 31.729 31.700 0.005 0.000 0.791 223 I N -4.989 115.574 120.570 -0.013 0.000 3.444 223 I HA 0.263 4.435 4.170 0.004 0.000 0.287 223 I C 0.956 177.056 176.117 -0.027 0.000 1.302 223 I CA 0.418 61.709 61.300 -0.016 0.000 1.368 223 I CB -1.400 36.593 38.000 -0.011 0.000 1.048 223 I HN -0.040 nan 8.210 nan 0.000 0.487 224 G N 3.213 111.989 108.800 -0.040 0.000 2.412 224 G HA2 -0.303 3.659 3.960 0.004 0.000 0.297 224 G HA3 -0.303 3.659 3.960 0.004 0.000 0.297 224 G C 0.125 174.983 174.900 -0.069 0.000 0.965 224 G CA 0.823 45.889 45.100 -0.057 0.000 1.134 224 G HN 0.998 nan 8.290 nan 0.000 0.511 225 R N -2.361 118.078 120.500 -0.102 0.000 2.753 225 R HA 0.488 4.830 4.340 0.004 0.000 0.272 225 R C -0.933 175.285 176.300 -0.137 0.000 1.034 225 R CA -1.302 54.737 56.100 -0.100 0.000 0.869 225 R CB 0.594 30.873 30.300 -0.035 0.000 1.264 225 R HN 0.056 nan 8.270 nan 0.000 0.481 226 Y N 0.748 121.012 120.300 -0.060 0.000 2.397 226 Y HA 0.230 4.782 4.550 0.004 0.000 0.335 226 Y C 0.702 176.596 175.900 -0.009 0.000 1.213 226 Y CA 0.197 58.283 58.100 -0.023 0.000 1.391 226 Y CB 1.122 39.525 38.460 -0.096 0.000 1.293 226 Y HN 0.290 nan 8.280 nan 0.000 0.557 227 V N 3.626 123.656 119.914 0.192 0.000 2.649 227 V HA 0.114 4.237 4.120 0.004 0.000 0.292 227 V C -0.178 175.977 176.094 0.101 0.000 1.055 227 V CA -0.883 61.482 62.300 0.109 0.000 1.023 227 V CB 1.118 32.996 31.823 0.091 0.000 0.992 227 V HN 0.670 nan 8.190 nan 0.000 0.480 228 Q N 4.627 124.459 119.800 0.053 0.000 2.243 228 Q HA 0.238 4.581 4.340 0.004 0.000 0.252 228 Q C -1.714 174.301 176.000 0.026 0.000 0.909 228 Q CA -1.638 54.183 55.803 0.030 0.000 0.922 228 Q CB 1.490 30.235 28.738 0.013 0.000 1.215 228 Q HN 0.431 nan 8.270 nan 0.000 0.427 229 P HA -0.255 nan 4.420 nan 0.000 0.217 229 P C 1.084 178.392 177.300 0.013 0.000 1.148 229 P CA 1.608 64.717 63.100 0.015 0.000 0.828 229 P CB 0.229 31.933 31.700 0.006 0.000 0.783 230 S N -0.813 114.893 115.700 0.009 0.000 2.423 230 S HA -0.157 4.316 4.470 0.004 0.000 0.231 230 S C 1.802 176.410 174.600 0.012 0.000 1.014 230 S CA 1.004 59.210 58.200 0.009 0.000 0.965 230 S CB -1.023 62.180 63.200 0.004 0.000 0.785 230 S HN 0.262 nan 8.310 nan 0.000 0.495 231 E N 0.828 121.036 120.200 0.014 0.000 2.152 231 E HA -0.022 4.330 4.350 0.004 0.000 0.192 231 E C 2.014 178.625 176.600 0.018 0.000 0.983 231 E CA 1.062 57.471 56.400 0.014 0.000 0.818 231 E CB -0.239 29.470 29.700 0.015 0.000 0.758 231 E HN 0.409 nan 8.360 nan 0.000 0.467 232 V N 1.244 121.170 119.914 0.021 0.000 2.453 232 V HA -0.171 3.952 4.120 0.004 0.000 0.247 232 V C 2.252 178.361 176.094 0.025 0.000 1.048 232 V CA 1.653 63.966 62.300 0.022 0.000 1.049 232 V CB -0.414 31.422 31.823 0.021 0.000 0.672 232 V HN 0.280 nan 8.190 nan 0.000 0.457 233 A N -0.185 122.648 122.820 0.022 0.000 2.015 233 A HA -0.184 4.138 4.320 0.004 0.000 0.219 233 A C 2.143 179.745 177.584 0.030 0.000 1.163 233 A CA 1.703 53.753 52.037 0.022 0.000 0.646 233 A CB -0.355 18.654 19.000 0.015 0.000 0.806 233 A HN 0.520 nan 8.150 nan 0.000 0.448 234 E N -0.393 119.825 120.200 0.031 0.000 2.072 234 E HA -0.186 4.166 4.350 0.004 0.000 0.191 234 E C 1.862 178.504 176.600 0.071 0.000 0.985 234 E CA 1.666 58.089 56.400 0.040 0.000 0.801 234 E CB -0.348 29.366 29.700 0.024 0.000 0.750 234 E HN 0.518 nan 8.360 nan 0.000 0.452 235 M N -0.500 119.141 119.600 0.067 0.000 2.086 235 M HA -0.107 4.375 4.480 0.004 0.000 0.261 235 M C 1.836 178.212 176.300 0.127 0.000 1.067 235 M CA 1.473 56.839 55.300 0.109 0.000 1.116 235 M CB -0.339 32.303 32.600 0.070 0.000 1.348 235 M HN 0.058 nan 8.290 nan 0.000 0.407 236 V N 0.805 120.759 119.914 0.068 0.000 2.594 236 V HA -0.199 3.924 4.120 0.004 0.000 0.253 236 V C 2.603 178.715 176.094 0.029 0.000 1.069 236 V CA 1.608 63.931 62.300 0.038 0.000 1.082 236 V CB -1.903 29.933 31.823 0.022 0.000 0.680 236 V HN 0.665 nan 8.190 nan 0.000 0.469 237 A N -0.595 122.255 122.820 0.051 0.000 1.929 237 A HA -0.197 4.125 4.320 0.004 0.000 0.216 237 A C 2.141 179.758 177.584 0.055 0.000 1.176 237 A CA 1.671 53.732 52.037 0.041 0.000 0.628 237 A CB -0.659 18.369 19.000 0.048 0.000 0.816 237 A HN 0.606 nan 8.150 nan 0.000 0.444 238 Y N 0.819 121.115 120.300 -0.006 0.000 2.070 238 Y HA -0.205 4.347 4.550 0.004 0.000 0.280 238 Y C 1.906 177.802 175.900 -0.007 0.000 1.148 238 Y CA 1.873 59.970 58.100 -0.006 0.000 1.125 238 Y CB -0.750 37.706 38.460 -0.006 0.000 0.975 238 Y HN 0.189 nan 8.280 nan 0.000 0.492 239 L N -0.415 120.592 121.223 -0.360 0.000 2.081 239 L HA -0.263 4.079 4.340 0.004 0.000 0.212 239 L C 2.335 179.046 176.870 -0.265 0.000 1.080 239 L CA 1.329 55.930 54.840 -0.399 0.000 0.754 239 L CB -0.610 41.359 42.059 -0.148 0.000 0.893 239 L HN 0.279 nan 8.230 nan 0.000 0.433 240 I N -0.259 120.217 120.570 -0.156 0.000 2.676 240 I HA -0.042 4.130 4.170 0.004 0.000 0.259 240 I C 1.622 177.675 176.117 -0.106 0.000 1.194 240 I CA 0.253 61.492 61.300 -0.102 0.000 1.473 240 I CB -0.840 37.127 38.000 -0.054 0.000 1.096 240 I HN 0.063 nan 8.210 nan 0.000 0.443 241 G N 0.704 109.421 108.800 -0.137 0.000 2.569 241 G HA2 0.217 4.179 3.960 0.004 0.000 0.249 241 G HA3 0.217 4.179 3.960 0.004 0.000 0.249 241 G C -1.439 173.397 174.900 -0.107 0.000 1.216 241 G CA -0.603 44.438 45.100 -0.099 0.000 0.845 241 G HN 0.118 nan 8.290 nan 0.000 0.568 242 P HA -0.083 nan 4.420 nan 0.000 0.220 242 P C 1.744 179.015 177.300 -0.049 0.000 1.148 242 P CA 1.402 64.471 63.100 -0.051 0.000 0.803 242 P CB 0.083 31.766 31.700 -0.029 0.000 0.782 243 G N 0.246 109.025 108.800 -0.036 0.000 2.559 243 G HA2 -0.031 3.932 3.960 0.004 0.000 0.216 243 G HA3 -0.031 3.932 3.960 0.004 0.000 0.216 243 G C 1.332 176.217 174.900 -0.026 0.000 1.126 243 G CA 0.590 45.689 45.100 -0.002 0.000 0.778 243 G HN 0.430 nan 8.290 nan 0.000 0.543 244 A N 0.112 122.839 122.820 -0.156 0.000 2.545 244 A HA 0.734 5.057 4.320 0.004 0.000 0.277 244 A C 2.041 179.533 177.584 -0.153 0.000 1.301 244 A CA 0.853 52.737 52.037 -0.255 0.000 0.935 244 A CB -0.027 18.535 19.000 -0.731 0.000 1.093 244 A HN 0.402 nan 8.150 nan 0.000 0.519 245 A N -0.212 122.555 122.820 -0.089 0.000 2.015 245 A HA 0.236 4.559 4.320 0.004 0.000 0.219 245 A C 2.161 179.720 177.584 -0.042 0.000 1.163 245 A CA 1.487 53.486 52.037 -0.062 0.000 0.646 245 A CB -0.389 18.585 19.000 -0.043 0.000 0.806 245 A HN 1.052 nan 8.150 nan 0.000 0.448 246 A N -0.647 122.157 122.820 -0.027 0.000 2.167 246 A HA 0.335 4.658 4.320 0.004 0.000 0.214 246 A C 0.717 178.296 177.584 -0.007 0.000 1.151 246 A CA 0.567 52.599 52.037 -0.009 0.000 0.735 246 A CB -0.294 18.712 19.000 0.009 0.000 0.802 246 A HN 0.276 nan 8.150 nan 0.000 0.467 247 V N 0.796 120.697 119.914 -0.023 0.000 2.348 247 V HA 0.525 4.647 4.120 0.004 0.000 0.270 247 V C 0.096 176.170 176.094 -0.033 0.000 1.037 247 V CA 0.137 62.428 62.300 -0.015 0.000 0.872 247 V CB 0.609 32.423 31.823 -0.013 0.000 1.002 247 V HN 0.328 nan 8.190 nan 0.000 0.464 248 T N 3.399 117.941 114.554 -0.021 0.000 2.932 248 T HA 0.582 4.934 4.350 0.004 0.000 0.318 248 T C 0.155 174.840 174.700 -0.025 0.000 1.265 248 T CA 0.651 62.733 62.100 -0.030 0.000 1.036 248 T CB 1.524 70.371 68.868 -0.035 0.000 1.209 248 T HN 1.941 nan 8.240 nan 0.000 0.484 249 A N 2.262 125.062 122.820 -0.033 0.000 2.905 249 A HA -0.097 4.226 4.320 0.004 0.000 0.260 249 A C 0.227 177.800 177.584 -0.018 0.000 1.398 249 A CA 1.132 53.148 52.037 -0.035 0.000 0.840 249 A CB -2.029 16.949 19.000 -0.036 0.000 1.059 249 A HN 0.707 nan 8.150 nan 0.000 0.647 250 Q N -1.258 118.536 119.800 -0.011 0.000 2.252 250 Q HA 0.785 5.127 4.340 0.004 0.000 0.256 250 Q C -0.011 175.986 176.000 -0.006 0.000 1.020 250 Q CA 0.082 55.886 55.803 0.000 0.000 0.913 250 Q CB 1.715 30.461 28.738 0.013 0.000 1.286 250 Q HN 1.332 nan 8.270 nan 0.000 0.480 251 A N 1.753 124.567 122.820 -0.010 0.000 2.815 251 A HA 0.490 4.812 4.320 0.004 0.000 0.318 251 A C -0.961 176.601 177.584 -0.037 0.000 1.186 251 A CA -0.490 51.528 52.037 -0.031 0.000 0.754 251 A CB -0.102 18.865 19.000 -0.055 0.000 1.151 251 A HN 0.429 nan 8.150 nan 0.000 0.452 252 L N 1.313 122.528 121.223 -0.015 0.000 2.417 252 L HA 0.343 4.686 4.340 0.004 0.000 0.268 252 L C 0.117 176.966 176.870 -0.034 0.000 1.158 252 L CA 0.164 54.998 54.840 -0.009 0.000 0.819 252 L CB 0.322 42.400 42.059 0.032 0.000 1.112 252 L HN 0.538 nan 8.230 nan 0.000 0.458 253 N N 0.671 119.345 118.700 -0.043 0.000 2.361 253 N HA 0.589 5.331 4.740 0.004 0.000 0.302 253 N C -1.022 174.468 175.510 -0.032 0.000 1.074 253 N CA -0.503 52.513 53.050 -0.056 0.000 0.850 253 N CB 2.206 40.644 38.487 -0.083 0.000 1.228 253 N HN 0.238 nan 8.380 nan 0.000 0.491 254 V N 1.055 120.952 119.914 -0.028 0.000 2.405 254 V HA 0.127 4.249 4.120 0.004 0.000 0.253 254 V C 0.557 176.645 176.094 -0.011 0.000 0.963 254 V CA -0.638 61.655 62.300 -0.012 0.000 1.003 254 V CB -0.180 31.643 31.823 0.000 0.000 1.251 254 V HN 0.995 nan 8.190 nan 0.000 0.520 255 C N -1.341 117.949 119.300 -0.017 0.000 3.070 255 C HA 0.597 5.060 4.460 0.004 0.000 0.280 255 C C 1.697 176.696 174.990 0.014 0.000 1.264 255 C CA 0.007 59.018 59.018 -0.011 0.000 1.690 255 C CB -0.448 27.271 27.740 -0.035 0.000 2.049 255 C HN 1.184 nan 8.230 nan 0.000 0.636 256 G N 0.753 109.559 108.800 0.009 0.000 2.198 256 G HA2 0.280 4.243 3.960 0.004 0.000 0.257 256 G HA3 0.280 4.243 3.960 0.004 0.000 0.257 256 G C 1.110 176.016 174.900 0.009 0.000 1.042 256 G CA 0.713 45.820 45.100 0.011 0.000 0.791 256 G HN 2.164 nan 8.290 nan 0.000 0.502 257 G N -1.812 106.991 108.800 0.005 0.000 2.176 257 G HA2 -0.175 3.788 3.960 0.004 0.000 0.253 257 G HA3 -0.175 3.788 3.960 0.004 0.000 0.253 257 G C 1.172 176.082 174.900 0.016 0.000 0.979 257 G CA 1.008 46.112 45.100 0.008 0.000 0.641 257 G HN 1.607 nan 8.290 nan 0.000 0.530 258 L N 1.492 122.728 121.223 0.021 0.000 2.217 258 L HA 0.451 4.793 4.340 0.004 0.000 0.211 258 L C 1.841 178.719 176.870 0.013 0.000 1.107 258 L CA 1.981 56.843 54.840 0.036 0.000 0.783 258 L CB -0.442 41.654 42.059 0.062 0.000 0.919 258 L HN 0.472 nan 8.230 nan 0.000 0.442 259 G N -0.890 107.899 108.800 -0.019 0.000 2.415 259 G HA2 0.101 4.064 3.960 0.004 0.000 0.269 259 G HA3 0.101 4.064 3.960 0.004 0.000 0.269 259 G C 0.354 175.248 174.900 -0.010 0.000 1.209 259 G CA -0.407 44.661 45.100 -0.054 0.000 0.835 259 G HN 0.195 nan 8.290 nan 0.000 0.534 260 N N -0.191 118.527 118.700 0.030 0.000 2.392 260 N HA 0.110 4.852 4.740 0.004 0.000 0.177 260 N C -0.183 175.476 175.510 0.248 0.000 1.066 260 N CA 0.609 53.746 53.050 0.146 0.000 0.895 260 N CB 0.271 38.892 38.487 0.223 0.000 0.988 260 N HN 0.775 nan 8.380 nan 0.000 0.457 261 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 261 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 261 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 261 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758