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 3fok_1_I DATA FIRST_RESID 3 DATA SEQUENCE PPIISPESFE ALRRXRAAEP TXVAERFKQR RKRELLGEDG KLFIVAADHP DATA SEQUENCE ARGALAVGDN ETAXANRYEL LERXAIALSR PGVDGVLGTP DIIDDLAALG DATA SEQUENCE LLDDKIVVGS XNRGGLRGAS FEXDDRYTGY NVSSXVDRGV DFAKTLVRIN DATA SEQUENCE LSDAGTAPTL EATAHAVNEA AAAQLPIXLE PFXSNWVNGK VVNDLSTDAV DATA SEQUENCE IQSVAIAAGL GNDSSYTWXK LPVVEEXERV XESTTXPTLL LGGEGGXXPD DATA SEQUENCE ATFASWEHAL TLPGVRGLTV GRTLLYPQDG DVAAAVDTAA RLVHTDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.302 177.300 0.003 0.000 1.155 3 P CA 0.000 63.102 63.100 0.003 0.000 0.800 3 P CB 0.000 31.700 31.700 0.000 0.000 0.726 4 P HA 0.209 nan 4.420 nan 0.000 0.271 4 P C 1.262 178.554 177.300 -0.013 0.000 1.226 4 P CA -0.431 62.675 63.100 0.010 0.000 0.765 4 P CB 1.586 33.303 31.700 0.029 0.000 0.835 5 I N 2.342 122.899 120.570 -0.021 0.000 2.264 5 I HA -0.151 4.019 4.170 0.000 0.000 0.248 5 I C 1.295 177.358 176.117 -0.091 0.000 1.111 5 I CA 1.183 62.454 61.300 -0.047 0.000 1.382 5 I CB -0.615 37.357 38.000 -0.045 0.000 1.060 5 I HN 0.354 nan 8.210 nan 0.000 0.418 6 I N 0.992 121.489 120.570 -0.122 0.000 2.355 6 I HA 0.146 4.316 4.170 0.000 0.000 0.288 6 I C 0.561 176.561 176.117 -0.195 0.000 0.999 6 I CA -0.439 60.699 61.300 -0.271 0.000 1.163 6 I CB 1.352 38.994 38.000 -0.596 0.000 1.316 6 I HN -0.013 nan 8.210 nan 0.000 0.454 7 S N 6.621 122.231 115.700 -0.151 0.000 2.632 7 S HA 0.415 4.885 4.470 0.000 0.000 0.271 7 S C -1.532 173.064 174.600 -0.007 0.000 1.260 7 S CA -1.175 56.997 58.200 -0.048 0.000 1.010 7 S CB 1.102 64.280 63.200 -0.036 0.000 0.965 7 S HN 0.461 nan 8.310 nan 0.000 0.534 8 P HA -0.126 nan 4.420 nan 0.000 0.218 8 P C 0.838 178.199 177.300 0.102 0.000 1.148 8 P CA 1.241 64.428 63.100 0.145 0.000 0.822 8 P CB 0.007 31.756 31.700 0.081 0.000 0.784 9 E N 0.125 120.349 120.200 0.041 0.000 2.085 9 E HA -0.126 4.224 4.350 0.000 0.000 0.194 9 E C 2.302 178.916 176.600 0.025 0.000 0.994 9 E CA 1.605 58.021 56.400 0.027 0.000 0.801 9 E CB -0.928 28.774 29.700 0.004 0.000 0.743 9 E HN 0.262 nan 8.360 nan 0.000 0.453 10 S N -0.015 115.671 115.700 -0.023 0.000 2.345 10 S HA -0.071 4.399 4.470 0.000 0.000 0.219 10 S C 1.628 176.242 174.600 0.024 0.000 1.031 10 S CA 0.751 58.912 58.200 -0.064 0.000 0.984 10 S CB -0.384 62.696 63.200 -0.201 0.000 0.874 10 S HN 0.168 nan 8.310 nan 0.000 0.451 11 F N 2.011 122.004 119.950 0.071 0.000 2.250 11 F HA -0.070 4.457 4.527 0.000 0.000 0.301 11 F C 2.410 178.275 175.800 0.108 0.000 1.077 11 F CA 1.033 59.112 58.000 0.132 0.000 1.348 11 F CB -0.640 38.472 39.000 0.187 0.000 1.040 11 F HN 0.207 nan 8.300 nan 0.000 0.509 12 E N 0.287 120.629 120.200 0.238 0.000 2.076 12 E HA -0.063 4.287 4.350 0.000 0.000 0.190 12 E C 2.185 178.854 176.600 0.115 0.000 0.979 12 E CA 1.238 57.724 56.400 0.144 0.000 0.807 12 E CB -0.382 29.371 29.700 0.087 0.000 0.761 12 E HN 0.170 nan 8.360 nan 0.000 0.454 13 A N 0.586 123.462 122.820 0.094 0.000 1.930 13 A HA -0.061 4.259 4.320 0.000 0.000 0.217 13 A C 2.136 179.767 177.584 0.079 0.000 1.175 13 A CA 1.307 53.383 52.037 0.065 0.000 0.627 13 A CB -0.731 18.291 19.000 0.037 0.000 0.815 13 A HN 0.384 nan 8.150 nan 0.000 0.443 14 L N 0.083 121.375 121.223 0.114 0.000 1.989 14 L HA -0.157 4.183 4.340 0.000 0.000 0.211 14 L C 2.416 179.355 176.870 0.115 0.000 1.071 14 L CA 2.074 56.986 54.840 0.121 0.000 0.749 14 L CB -0.728 41.449 42.059 0.195 0.000 0.890 14 L HN 0.354 nan 8.230 nan 0.000 0.431 15 R N -0.638 119.948 120.500 0.144 0.000 2.080 15 R HA -0.146 4.194 4.340 0.000 0.000 0.236 15 R C 1.507 177.853 176.300 0.077 0.000 1.137 15 R CA 1.093 57.260 56.100 0.112 0.000 0.943 15 R CB -0.422 29.956 30.300 0.129 0.000 0.846 15 R HN 0.380 nan 8.270 nan 0.000 0.431 19 A N 0.638 123.478 122.820 0.034 0.000 1.878 19 A HA 0.306 4.626 4.320 0.000 0.000 0.213 19 A C 1.852 179.451 177.584 0.024 0.000 1.192 19 A CA 1.527 53.581 52.037 0.028 0.000 0.619 19 A CB -0.129 18.889 19.000 0.030 0.000 0.837 19 A HN 0.290 nan 8.150 nan 0.000 0.446 20 A N -1.378 121.458 122.820 0.026 0.000 2.229 20 A HA 0.328 4.648 4.320 0.000 0.000 0.211 20 A C 0.776 178.373 177.584 0.021 0.000 1.193 20 A CA 0.289 52.339 52.037 0.022 0.000 0.879 20 A CB 0.249 19.262 19.000 0.021 0.000 0.911 20 A HN 0.390 nan 8.150 nan 0.000 0.492 21 E N 0.115 120.330 120.200 0.025 0.000 4.230 21 E HA 0.102 4.452 4.350 0.000 0.000 0.216 21 E C -2.013 174.604 176.600 0.028 0.000 1.132 21 E CA -1.191 55.224 56.400 0.024 0.000 1.404 21 E CB 0.829 30.544 29.700 0.025 0.000 1.183 21 E HN 0.346 nan 8.360 nan 0.000 0.431 22 P HA -0.188 nan 4.420 nan 0.000 0.220 22 P C 0.896 178.215 177.300 0.033 0.000 1.144 22 P CA 1.152 64.270 63.100 0.030 0.000 0.800 22 P CB -0.244 31.470 31.700 0.023 0.000 0.772 26 A N 0.182 123.081 122.820 0.131 0.000 1.933 26 A HA -0.218 4.102 4.320 0.000 0.000 0.218 26 A C 1.877 179.542 177.584 0.135 0.000 1.175 26 A CA 2.474 54.585 52.037 0.125 0.000 0.628 26 A CB -0.361 18.665 19.000 0.043 0.000 0.814 26 A HN 0.700 nan 8.150 nan 0.000 0.444 27 E N -0.420 119.837 120.200 0.096 0.000 2.051 27 E HA -0.190 4.160 4.350 0.000 0.000 0.192 27 E C 2.271 178.929 176.600 0.097 0.000 0.991 27 E CA 1.121 57.569 56.400 0.079 0.000 0.799 27 E CB -0.083 29.648 29.700 0.052 0.000 0.748 27 E HN 0.560 nan 8.360 nan 0.000 0.449 28 R N -0.714 119.843 120.500 0.095 0.000 2.152 28 R HA -0.120 4.220 4.340 0.000 0.000 0.232 28 R C 2.146 178.507 176.300 0.101 0.000 1.117 28 R CA 1.041 57.182 56.100 0.069 0.000 0.981 28 R CB -0.241 30.079 30.300 0.035 0.000 0.870 28 R HN 0.213 nan 8.270 nan 0.000 0.451 29 F N 1.642 121.602 119.950 0.015 0.000 2.146 29 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 29 F C 1.666 177.474 175.800 0.013 0.000 1.096 29 F CA 1.505 59.516 58.000 0.019 0.000 1.275 29 F CB 0.093 39.112 39.000 0.031 0.000 1.008 29 F HN -0.179 nan 8.300 nan 0.000 0.480 30 K N -0.595 119.980 120.400 0.293 0.000 2.296 30 K HA -0.071 4.249 4.320 0.000 0.000 0.200 30 K C 1.694 178.359 176.600 0.109 0.000 1.048 30 K CA 0.744 57.131 56.287 0.168 0.000 0.966 30 K CB -0.153 32.400 32.500 0.088 0.000 0.754 30 K HN 0.363 nan 8.250 nan 0.000 0.466 31 Q N 0.792 120.646 119.800 0.089 0.000 2.444 31 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 31 Q C 0.209 176.231 176.000 0.037 0.000 0.948 31 Q CA -0.073 55.760 55.803 0.050 0.000 0.946 31 Q CB 0.270 29.029 28.738 0.036 0.000 1.027 31 Q HN 0.145 nan 8.270 nan 0.000 0.513 32 R N 1.655 122.185 120.500 0.049 0.000 2.585 32 R HA 0.003 4.343 4.340 0.000 0.000 0.275 32 R C -0.504 175.807 176.300 0.019 0.000 1.018 32 R CA -0.003 56.105 56.100 0.015 0.000 1.072 32 R CB 0.523 30.828 30.300 0.009 0.000 0.953 32 R HN -0.011 nan 8.270 nan 0.000 0.419 33 R N 4.358 124.857 120.500 -0.001 0.000 2.296 33 R HA 0.074 4.414 4.340 0.000 0.000 0.323 33 R C -0.200 176.103 176.300 0.005 0.000 1.067 33 R CA 0.100 56.201 56.100 0.003 0.000 0.946 33 R CB 0.793 31.090 30.300 -0.006 0.000 0.991 33 R HN 0.553 nan 8.270 nan 0.000 0.448 34 K N 3.006 123.415 120.400 0.015 0.000 2.090 34 K HA 0.396 4.716 4.320 0.000 0.000 0.249 34 K C 0.311 176.919 176.600 0.013 0.000 0.995 34 K CA -0.641 55.657 56.287 0.018 0.000 0.914 34 K CB 1.264 33.780 32.500 0.026 0.000 1.057 34 K HN 0.570 nan 8.250 nan 0.000 0.462 35 R N -0.380 120.129 120.500 0.015 0.000 2.855 35 R HA 0.360 4.700 4.340 0.000 0.000 0.266 35 R C -0.849 175.465 176.300 0.024 0.000 1.034 35 R CA -1.116 54.994 56.100 0.017 0.000 0.944 35 R CB 0.737 31.046 30.300 0.015 0.000 1.219 35 R HN 0.273 nan 8.270 nan 0.000 0.474 36 E N 0.943 121.161 120.200 0.029 0.000 2.404 36 E HA -0.023 4.327 4.350 0.000 0.000 0.261 36 E C 0.647 177.275 176.600 0.048 0.000 1.074 36 E CA -0.086 56.336 56.400 0.037 0.000 0.917 36 E CB 1.064 30.789 29.700 0.042 0.000 0.965 36 E HN 0.566 nan 8.360 nan 0.000 0.433 37 L N 1.963 123.215 121.223 0.050 0.000 1.976 37 L HA -0.086 4.254 4.340 0.000 0.000 0.209 37 L C 0.701 177.633 176.870 0.104 0.000 1.071 37 L CA 1.327 56.204 54.840 0.062 0.000 0.746 37 L CB 0.081 42.164 42.059 0.040 0.000 0.890 37 L HN 0.357 nan 8.230 nan 0.000 0.432 38 L N -0.296 120.999 121.223 0.120 0.000 2.289 38 L HA 0.358 4.698 4.340 0.000 0.000 0.285 38 L C 0.685 177.624 176.870 0.117 0.000 1.049 38 L CA -0.544 54.383 54.840 0.145 0.000 0.804 38 L CB 1.331 43.489 42.059 0.164 0.000 1.195 38 L HN 0.060 nan 8.230 nan 0.000 0.428 39 G N 1.282 110.165 108.800 0.137 0.000 2.489 39 G HA2 0.132 4.092 3.960 0.000 0.000 0.271 39 G HA3 0.132 4.092 3.960 0.000 0.000 0.271 39 G C 0.487 175.448 174.900 0.101 0.000 1.427 39 G CA -0.181 44.988 45.100 0.116 0.000 1.057 39 G HN 0.693 nan 8.290 nan 0.000 0.532 40 E N 0.174 120.427 120.200 0.089 0.000 2.110 40 E HA -0.077 4.273 4.350 0.000 0.000 0.193 40 E C 1.965 178.611 176.600 0.077 0.000 0.988 40 E CA 1.446 57.888 56.400 0.071 0.000 0.804 40 E CB 0.031 29.766 29.700 0.058 0.000 0.745 40 E HN 0.606 nan 8.360 nan 0.000 0.458 41 D N -0.944 119.521 120.400 0.108 0.000 2.340 41 D HA 0.040 4.680 4.640 0.000 0.000 0.220 41 D C 1.195 177.535 176.300 0.066 0.000 1.039 41 D CA 0.706 54.760 54.000 0.088 0.000 0.866 41 D CB -0.126 40.746 40.800 0.119 0.000 0.913 41 D HN 0.200 nan 8.370 nan 0.000 0.523 42 G N 0.358 109.210 108.800 0.087 0.000 2.180 42 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 42 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 42 G C 0.256 175.208 174.900 0.088 0.000 0.989 42 G CA 0.733 45.885 45.100 0.087 0.000 0.692 42 G HN 0.441 nan 8.290 nan 0.000 0.526 43 K N -1.092 119.336 120.400 0.047 0.000 2.123 43 K HA 0.883 5.203 4.320 0.000 0.000 0.248 43 K C -0.346 176.282 176.600 0.048 0.000 0.969 43 K CA -0.874 55.389 56.287 -0.041 0.000 0.882 43 K CB 1.572 33.890 32.500 -0.303 0.000 1.080 43 K HN 0.176 nan 8.250 nan 0.000 0.441 44 L N 1.922 123.188 121.223 0.073 0.000 2.431 44 L HA 0.563 4.903 4.340 0.000 0.000 0.266 44 L C -1.893 175.109 176.870 0.221 0.000 0.978 44 L CA -0.556 54.389 54.840 0.174 0.000 0.822 44 L CB 1.531 43.681 42.059 0.151 0.000 1.310 44 L HN 0.517 nan 8.230 nan 0.000 0.409 45 F N 6.257 126.267 119.950 0.100 0.000 2.553 45 F HA 0.691 5.218 4.527 0.000 0.000 0.335 45 F C -1.377 174.438 175.800 0.024 0.000 1.148 45 F CA -1.324 56.715 58.000 0.064 0.000 0.963 45 F CB 0.948 40.041 39.000 0.156 0.000 1.217 45 F HN 0.278 nan 8.300 nan 0.000 0.441 46 I N 6.427 126.938 120.570 -0.098 0.000 2.509 46 I HA 0.431 4.601 4.170 0.000 0.000 0.293 46 I C -0.924 175.014 176.117 -0.298 0.000 1.020 46 I CA -1.234 59.895 61.300 -0.285 0.000 1.088 46 I CB 2.232 40.111 38.000 -0.202 0.000 1.267 46 I HN 0.221 nan 8.210 nan 0.000 0.430 47 V N 5.037 124.752 119.914 -0.332 0.000 2.407 47 V HA 0.595 4.715 4.120 0.000 0.000 0.278 47 V C 0.459 176.512 176.094 -0.067 0.000 1.037 47 V CA -0.549 61.646 62.300 -0.176 0.000 0.900 47 V CB 1.229 32.942 31.823 -0.183 0.000 0.983 47 V HN 0.810 nan 8.190 nan 0.000 0.459 48 A N 3.805 126.637 122.820 0.019 0.000 2.306 48 A HA 0.858 5.178 4.320 0.000 0.000 0.314 48 A C 0.431 178.131 177.584 0.195 0.000 1.164 48 A CA 0.019 52.095 52.037 0.066 0.000 0.822 48 A CB 1.294 20.327 19.000 0.055 0.000 1.130 48 A HN 1.590 nan 8.150 nan 0.000 0.496 49 A N 2.227 125.141 122.820 0.157 0.000 2.958 49 A HA 0.426 4.746 4.320 0.000 0.000 0.214 49 A C 0.000 177.692 177.584 0.180 0.000 0.902 49 A CA 0.277 52.465 52.037 0.251 0.000 1.136 49 A CB 0.004 19.095 19.000 0.152 0.000 1.250 49 A HN 0.756 nan 8.150 nan 0.000 0.497 50 D N -1.399 119.015 120.400 0.023 0.000 2.368 50 D HA 0.054 4.694 4.640 0.000 0.000 0.218 50 D C 0.722 176.972 176.300 -0.083 0.000 1.112 50 D CA 0.140 54.113 54.000 -0.045 0.000 0.834 50 D CB -0.469 40.278 40.800 -0.089 0.000 0.953 50 D HN 0.527 nan 8.370 nan 0.000 0.505 51 H N 0.988 120.064 119.070 0.010 0.000 2.357 51 H HA 0.047 4.603 4.556 0.000 0.000 0.301 51 H C -0.754 174.567 175.328 -0.011 0.000 1.082 51 H CA 1.279 57.325 56.048 -0.004 0.000 1.342 51 H CB -1.778 27.979 29.762 -0.008 0.000 1.389 51 H HN 0.247 nan 8.280 nan 0.000 0.511 52 P HA -0.224 nan 4.420 nan 0.000 0.215 52 P C 1.464 178.784 177.300 0.034 0.000 1.163 52 P CA 2.217 65.353 63.100 0.060 0.000 0.894 52 P CB -0.177 31.552 31.700 0.049 0.000 0.791 53 A N -0.697 122.138 122.820 0.025 0.000 2.131 53 A HA -0.203 4.117 4.320 0.000 0.000 0.220 53 A C 2.203 179.791 177.584 0.007 0.000 1.158 53 A CA 1.326 53.368 52.037 0.008 0.000 0.665 53 A CB -1.104 17.894 19.000 -0.004 0.000 0.795 53 A HN 0.088 nan 8.150 nan 0.000 0.460 54 R N -1.146 119.359 120.500 0.008 0.000 2.359 54 R HA 0.242 4.582 4.340 0.000 0.000 0.231 54 R C 1.004 177.307 176.300 0.006 0.000 0.913 54 R CA 0.691 56.792 56.100 0.002 0.000 1.075 54 R CB -0.225 30.065 30.300 -0.015 0.000 1.087 54 R HN 0.660 nan 8.270 nan 0.000 0.515 55 G N -0.026 108.782 108.800 0.012 0.000 2.160 55 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 55 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 55 G C -0.159 174.739 174.900 -0.002 0.000 1.022 55 G CA 0.198 45.301 45.100 0.005 0.000 0.741 55 G HN 0.444 nan 8.290 nan 0.000 0.508 56 A N 0.296 123.123 122.820 0.013 0.000 2.508 56 A HA 0.717 5.037 4.320 0.000 0.000 0.336 56 A C 0.907 178.488 177.584 -0.005 0.000 1.360 56 A CA -0.481 51.560 52.037 0.007 0.000 0.841 56 A CB 0.308 19.328 19.000 0.034 0.000 1.136 56 A HN 0.451 nan 8.150 nan 0.000 0.489 57 L N 0.956 122.155 121.223 -0.040 0.000 2.607 57 L HA 0.239 4.579 4.340 0.000 0.000 0.228 57 L C 1.429 178.215 176.870 -0.140 0.000 1.123 57 L CA 0.734 55.526 54.840 -0.081 0.000 0.890 57 L CB -1.664 40.358 42.059 -0.061 0.000 1.103 57 L HN 0.685 nan 8.230 nan 0.000 0.468 58 A N -0.297 122.453 122.820 -0.115 0.000 2.332 58 A HA 0.475 4.795 4.320 0.000 0.000 0.258 58 A C 1.057 178.539 177.584 -0.171 0.000 1.087 58 A CA 0.014 51.974 52.037 -0.128 0.000 0.802 58 A CB 1.306 20.256 19.000 -0.082 0.000 1.042 58 A HN 0.009 nan 8.150 nan 0.000 0.489 59 V N -0.014 119.806 119.914 -0.157 0.000 3.180 59 V HA 0.366 4.486 4.120 0.000 0.000 0.246 59 V C 1.311 177.359 176.094 -0.075 0.000 1.545 59 V CA 0.740 62.955 62.300 -0.142 0.000 1.138 59 V CB 0.480 32.179 31.823 -0.206 0.000 0.978 59 V HN 1.413 nan 8.190 nan 0.000 0.437 60 G N -0.381 108.379 108.800 -0.067 0.000 4.378 60 G HA2 0.053 4.013 3.960 0.000 0.000 0.191 60 G HA3 0.053 4.013 3.960 0.000 0.000 0.191 60 G C -0.562 174.316 174.900 -0.038 0.000 0.748 60 G CA 0.447 45.524 45.100 -0.040 0.000 0.826 60 G HN 0.328 nan 8.290 nan 0.000 0.464 61 D N 0.859 121.227 120.400 -0.054 0.000 2.425 61 D HA 0.344 4.984 4.640 0.000 0.000 0.240 61 D C 0.486 176.747 176.300 -0.065 0.000 1.080 61 D CA -0.545 53.427 54.000 -0.048 0.000 0.836 61 D CB 0.991 41.764 40.800 -0.044 0.000 1.125 61 D HN -0.088 nan 8.370 nan 0.000 0.525 62 N N 3.320 121.991 118.700 -0.049 0.000 2.038 62 N HA -0.172 4.568 4.740 0.000 0.000 0.192 62 N C 1.513 176.992 175.510 -0.052 0.000 1.080 62 N CA 1.443 54.463 53.050 -0.050 0.000 0.867 62 N CB -0.268 38.199 38.487 -0.034 0.000 1.055 62 N HN 0.713 nan 8.380 nan 0.000 0.430 63 E N 0.595 120.774 120.200 -0.036 0.000 2.017 63 E HA -0.207 4.143 4.350 0.000 0.000 0.220 63 E C 1.432 178.010 176.600 -0.036 0.000 1.032 63 E CA 1.651 58.034 56.400 -0.029 0.000 0.888 63 E CB -1.459 28.231 29.700 -0.017 0.000 0.801 63 E HN 0.479 nan 8.360 nan 0.000 0.503 64 T N 0.699 115.236 114.554 -0.027 0.000 2.533 64 T HA 0.296 4.646 4.350 0.000 0.000 0.366 64 T C 0.711 175.372 174.700 -0.065 0.000 1.055 64 T CA 1.432 63.519 62.100 -0.022 0.000 1.043 64 T CB -0.491 68.376 68.868 -0.001 0.000 1.044 64 T HN 1.223 nan 8.240 nan 0.000 0.535 68 N N 0.303 119.031 118.700 0.046 0.000 2.439 68 N HA 0.327 5.067 4.740 0.000 0.000 0.243 68 N C 0.841 176.380 175.510 0.048 0.000 1.088 68 N CA -0.297 52.791 53.050 0.063 0.000 0.940 68 N CB 0.719 39.257 38.487 0.085 0.000 1.180 68 N HN 0.297 nan 8.380 nan 0.000 0.505 69 R N 3.360 123.844 120.500 -0.027 0.000 2.120 69 R HA -0.133 4.207 4.340 0.000 0.000 0.234 69 R C 0.636 176.817 176.300 -0.199 0.000 1.123 69 R CA 1.802 57.824 56.100 -0.129 0.000 0.975 69 R CB -0.467 29.686 30.300 -0.244 0.000 0.866 69 R HN 0.681 nan 8.270 nan 0.000 0.446 70 Y N 0.512 120.721 120.300 -0.151 0.000 2.242 70 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 70 Y C 2.067 177.947 175.900 -0.034 0.000 1.137 70 Y CA 1.824 59.742 58.100 -0.304 0.000 1.181 70 Y CB -0.058 38.077 38.460 -0.542 0.000 0.989 70 Y HN 0.225 nan 8.280 nan 0.000 0.527 71 E N -0.122 120.163 120.200 0.141 0.000 2.152 71 E HA -0.162 4.188 4.350 0.000 0.000 0.192 71 E C 2.174 178.832 176.600 0.097 0.000 0.983 71 E CA 0.690 57.166 56.400 0.127 0.000 0.818 71 E CB -0.273 29.493 29.700 0.110 0.000 0.758 71 E HN 0.431 nan 8.360 nan 0.000 0.467 72 L N 1.068 122.352 121.223 0.101 0.000 2.012 72 L HA -0.207 4.133 4.340 0.000 0.000 0.210 72 L C 2.316 179.228 176.870 0.072 0.000 1.073 72 L CA 1.196 56.094 54.840 0.096 0.000 0.748 72 L CB -0.131 41.993 42.059 0.109 0.000 0.891 72 L HN 0.200 nan 8.230 nan 0.000 0.431 73 L N -0.664 120.621 121.223 0.103 0.000 2.083 73 L HA -0.211 4.129 4.340 0.000 0.000 0.209 73 L C 2.707 179.661 176.870 0.141 0.000 1.083 73 L CA 0.974 55.899 54.840 0.141 0.000 0.752 73 L CB -0.604 41.609 42.059 0.257 0.000 0.899 73 L HN 0.301 nan 8.230 nan 0.000 0.433 74 E N 0.638 120.954 120.200 0.193 0.000 2.031 74 E HA -0.101 4.249 4.350 0.000 0.000 0.193 74 E C 1.206 177.830 176.600 0.039 0.000 0.994 74 E CA 0.759 57.237 56.400 0.130 0.000 0.800 74 E CB 0.036 29.834 29.700 0.163 0.000 0.752 74 E HN 0.415 nan 8.360 nan 0.000 0.447 78 I N 1.194 121.754 120.570 -0.017 0.000 2.142 78 I HA -0.228 3.942 4.170 0.000 0.000 0.240 78 I C 2.959 179.073 176.117 -0.006 0.000 1.078 78 I CA 1.553 62.846 61.300 -0.010 0.000 1.343 78 I CB -0.338 37.659 38.000 -0.005 0.000 1.046 78 I HN 0.431 nan 8.210 nan 0.000 0.405 79 A N 1.026 123.840 122.820 -0.010 0.000 1.892 79 A HA -0.199 4.121 4.320 0.000 0.000 0.218 79 A C 2.282 179.844 177.584 -0.037 0.000 1.188 79 A CA 1.604 53.636 52.037 -0.008 0.000 0.631 79 A CB -1.014 17.971 19.000 -0.025 0.000 0.822 79 A HN 0.424 nan 8.150 nan 0.000 0.447 80 L N 0.530 121.720 121.223 -0.056 0.000 2.275 80 L HA -0.141 4.199 4.340 0.000 0.000 0.215 80 L C 2.770 179.612 176.870 -0.046 0.000 1.119 80 L CA 1.364 56.162 54.840 -0.069 0.000 0.790 80 L CB -0.380 41.636 42.059 -0.072 0.000 0.919 80 L HN 0.646 nan 8.230 nan 0.000 0.443 81 S N -1.345 114.337 115.700 -0.030 0.000 2.470 81 S HA 0.039 4.509 4.470 0.000 0.000 0.225 81 S C 1.071 175.667 174.600 -0.007 0.000 1.006 81 S CA -0.253 57.934 58.200 -0.022 0.000 0.934 81 S CB -0.028 63.160 63.200 -0.020 0.000 0.778 81 S HN 0.176 nan 8.310 nan 0.000 0.517 82 R N 3.375 123.880 120.500 0.009 0.000 2.491 82 R HA 0.372 4.712 4.340 0.000 0.000 0.283 82 R C -2.626 173.695 176.300 0.036 0.000 1.072 82 R CA -2.509 53.611 56.100 0.034 0.000 1.048 82 R CB -0.836 29.507 30.300 0.071 0.000 0.983 82 R HN 0.331 nan 8.270 nan 0.000 0.450 83 P HA 0.032 nan 4.420 nan 0.000 0.268 83 P C 0.566 177.893 177.300 0.045 0.000 1.205 83 P CA 0.418 63.525 63.100 0.013 0.000 0.771 83 P CB 0.776 32.477 31.700 0.003 0.000 0.858 84 G N 1.572 110.371 108.800 -0.001 0.000 2.259 84 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 84 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 84 G C 0.037 175.074 174.900 0.229 0.000 1.001 84 G CA 0.048 45.172 45.100 0.040 0.000 0.627 84 G HN 0.736 nan 8.290 nan 0.000 0.501 85 V N -0.416 119.580 119.914 0.136 0.000 2.389 85 V HA 0.590 4.710 4.120 0.000 0.000 0.264 85 V C 0.884 176.929 176.094 -0.082 0.000 1.049 85 V CA 0.235 62.495 62.300 -0.068 0.000 0.932 85 V CB 1.211 32.894 31.823 -0.233 0.000 1.011 85 V HN 0.170 nan 8.190 nan 0.000 0.475 86 D N 4.134 124.512 120.400 -0.036 0.000 2.234 86 D HA 0.233 4.873 4.640 0.000 0.000 0.205 86 D C 0.924 177.186 176.300 -0.064 0.000 0.962 86 D CA 1.674 55.667 54.000 -0.011 0.000 0.855 86 D CB 0.919 41.772 40.800 0.088 0.000 0.951 86 D HN 0.896 nan 8.370 nan 0.000 0.500 87 G N -0.445 108.273 108.800 -0.137 0.000 2.427 87 G HA2 0.385 4.345 3.960 0.000 0.000 0.306 87 G HA3 0.385 4.345 3.960 0.000 0.000 0.306 87 G C -2.033 172.766 174.900 -0.170 0.000 1.280 87 G CA -0.273 44.751 45.100 -0.128 0.000 0.837 87 G HN 0.067 nan 8.290 nan 0.000 0.482 88 V N -0.523 119.316 119.914 -0.125 0.000 2.925 88 V HA 0.837 4.957 4.120 0.000 0.000 0.311 88 V C -1.593 174.449 176.094 -0.086 0.000 1.104 88 V CA -0.889 61.346 62.300 -0.110 0.000 0.954 88 V CB 1.858 33.634 31.823 -0.078 0.000 1.022 88 V HN 1.332 nan 8.190 nan 0.000 0.427 89 L N 5.912 127.090 121.223 -0.076 0.000 2.325 89 L HA 1.064 5.404 4.340 0.000 0.000 0.281 89 L C -0.101 176.765 176.870 -0.006 0.000 1.004 89 L CA 0.754 55.555 54.840 -0.064 0.000 0.823 89 L CB 1.037 43.031 42.059 -0.107 0.000 1.236 89 L HN 0.983 nan 8.230 nan 0.000 0.415 90 G N 1.608 110.435 108.800 0.045 0.000 2.649 90 G HA2 0.471 4.431 3.960 0.000 0.000 0.290 90 G HA3 0.471 4.431 3.960 0.000 0.000 0.290 90 G C -1.163 173.847 174.900 0.183 0.000 1.426 90 G CA -0.086 45.068 45.100 0.090 0.000 0.794 90 G HN 0.722 nan 8.290 nan 0.000 0.483 91 T N -0.706 113.925 114.554 0.129 0.000 2.849 91 T HA 0.445 4.795 4.350 0.000 0.000 0.284 91 T C -1.194 173.543 174.700 0.062 0.000 1.004 91 T CA -1.137 61.022 62.100 0.097 0.000 1.021 91 T CB 1.403 70.277 68.868 0.009 0.000 1.013 91 T HN 0.089 nan 8.240 nan 0.000 0.527 92 P HA -0.127 nan 4.420 nan 0.000 0.216 92 P C 1.243 178.506 177.300 -0.063 0.000 1.150 92 P CA 1.286 64.164 63.100 -0.370 0.000 0.843 92 P CB -0.024 31.270 31.700 -0.676 0.000 0.787 93 D N -1.073 119.293 120.400 -0.056 0.000 2.219 93 D HA -0.129 4.511 4.640 0.000 0.000 0.205 93 D C 1.744 178.055 176.300 0.018 0.000 0.970 93 D CA 1.050 55.041 54.000 -0.016 0.000 0.851 93 D CB -0.677 40.106 40.800 -0.029 0.000 0.943 93 D HN 0.106 nan 8.370 nan 0.000 0.488 94 I N 1.019 121.612 120.570 0.038 0.000 2.277 94 I HA -0.146 4.024 4.170 0.000 0.000 0.243 94 I C 2.577 178.734 176.117 0.067 0.000 1.094 94 I CA 0.388 61.717 61.300 0.049 0.000 1.393 94 I CB -0.541 37.495 38.000 0.060 0.000 1.078 94 I HN -0.002 nan 8.210 nan 0.000 0.417 95 I N 0.934 121.580 120.570 0.127 0.000 2.179 95 I HA -0.259 3.911 4.170 0.000 0.000 0.242 95 I C 2.268 178.447 176.117 0.103 0.000 1.088 95 I CA 1.404 62.790 61.300 0.143 0.000 1.357 95 I CB -1.353 36.851 38.000 0.339 0.000 1.051 95 I HN 0.221 nan 8.210 nan 0.000 0.409 96 D N 1.257 121.769 120.400 0.187 0.000 2.126 96 D HA -0.216 4.424 4.640 0.000 0.000 0.190 96 D C 1.759 178.095 176.300 0.060 0.000 1.001 96 D CA 1.570 55.674 54.000 0.173 0.000 0.841 96 D CB -0.254 40.635 40.800 0.148 0.000 0.949 96 D HN 0.311 nan 8.370 nan 0.000 0.446 97 D N 0.383 120.809 120.400 0.044 0.000 2.092 97 D HA -0.108 4.532 4.640 0.000 0.000 0.193 97 D C 2.458 178.758 176.300 0.001 0.000 0.994 97 D CA 0.427 54.445 54.000 0.031 0.000 0.828 97 D CB -0.484 40.336 40.800 0.034 0.000 0.963 97 D HN 0.228 nan 8.370 nan 0.000 0.450 98 L N 0.612 121.824 121.223 -0.018 0.000 2.042 98 L HA -0.187 4.153 4.340 0.000 0.000 0.210 98 L C 2.482 179.281 176.870 -0.118 0.000 1.076 98 L CA 1.296 56.102 54.840 -0.057 0.000 0.749 98 L CB -0.424 41.600 42.059 -0.058 0.000 0.893 98 L HN -0.010 nan 8.230 nan 0.000 0.432 99 A N -0.369 122.340 122.820 -0.185 0.000 2.014 99 A HA 0.017 4.337 4.320 0.000 0.000 0.218 99 A C 2.468 179.959 177.584 -0.155 0.000 1.163 99 A CA 1.278 53.134 52.037 -0.302 0.000 0.652 99 A CB -0.458 18.124 19.000 -0.698 0.000 0.808 99 A HN 0.382 nan 8.150 nan 0.000 0.449 100 A N -0.871 121.907 122.820 -0.070 0.000 2.014 100 A HA 0.160 4.480 4.320 0.000 0.000 0.218 100 A C 1.634 179.199 177.584 -0.032 0.000 1.163 100 A CA 1.100 53.125 52.037 -0.020 0.000 0.652 100 A CB -0.285 18.727 19.000 0.020 0.000 0.808 100 A HN 0.362 nan 8.150 nan 0.000 0.449 101 L N -0.656 120.535 121.223 -0.053 0.000 2.591 101 L HA 0.251 4.591 4.340 0.000 0.000 0.228 101 L C 1.516 178.339 176.870 -0.080 0.000 1.133 101 L CA 0.797 55.594 54.840 -0.071 0.000 0.880 101 L CB -0.782 41.219 42.059 -0.096 0.000 1.033 101 L HN 0.535 nan 8.230 nan 0.000 0.450 102 G N 0.378 109.127 108.800 -0.085 0.000 2.338 102 G HA2 -0.277 3.683 3.960 0.000 0.000 0.296 102 G HA3 -0.277 3.683 3.960 0.000 0.000 0.296 102 G C 0.580 175.426 174.900 -0.089 0.000 1.040 102 G CA 0.488 45.536 45.100 -0.086 0.000 1.004 102 G HN 0.388 nan 8.290 nan 0.000 0.509 103 L N -1.245 119.916 121.223 -0.103 0.000 2.910 103 L HA 0.356 4.696 4.340 0.000 0.000 0.252 103 L C 1.143 177.953 176.870 -0.101 0.000 1.195 103 L CA -0.245 54.540 54.840 -0.092 0.000 1.003 103 L CB 0.325 42.332 42.059 -0.086 0.000 1.328 103 L HN 0.206 nan 8.230 nan 0.000 0.540 104 L N -0.778 120.371 121.223 -0.124 0.000 3.168 104 L HA 0.290 4.630 4.340 0.000 0.000 0.277 104 L C 0.146 176.955 176.870 -0.101 0.000 1.245 104 L CA 0.136 54.898 54.840 -0.131 0.000 1.035 104 L CB 0.100 42.033 42.059 -0.209 0.000 1.399 104 L HN 0.027 nan 8.230 nan 0.000 0.580 105 D N 1.188 121.542 120.400 -0.077 0.000 2.389 105 D HA 0.049 4.689 4.640 0.000 0.000 0.247 105 D C 0.206 176.481 176.300 -0.041 0.000 1.128 105 D CA 0.329 54.298 54.000 -0.052 0.000 0.884 105 D CB 0.903 41.678 40.800 -0.042 0.000 1.194 105 D HN 0.158 nan 8.370 nan 0.000 0.441 106 D N 1.019 121.402 120.400 -0.027 0.000 2.837 106 D HA -0.155 4.485 4.640 0.000 0.000 0.230 106 D C -0.219 176.067 176.300 -0.024 0.000 1.152 106 D CA 0.987 54.975 54.000 -0.019 0.000 0.736 106 D CB -0.123 40.666 40.800 -0.018 0.000 1.084 106 D HN 0.318 nan 8.370 nan 0.000 0.429 107 K N 0.271 120.652 120.400 -0.032 0.000 2.328 107 K HA 0.508 4.828 4.320 0.000 0.000 0.246 107 K C 0.251 176.837 176.600 -0.023 0.000 0.955 107 K CA -0.884 55.380 56.287 -0.039 0.000 0.817 107 K CB 1.960 34.421 32.500 -0.064 0.000 1.208 107 K HN -0.050 nan 8.250 nan 0.000 0.432 108 I N 2.634 123.192 120.570 -0.020 0.000 2.312 108 I HA 0.151 4.321 4.170 0.000 0.000 0.291 108 I C -0.018 176.090 176.117 -0.015 0.000 1.031 108 I CA -0.699 60.603 61.300 0.003 0.000 1.293 108 I CB 0.944 38.958 38.000 0.023 0.000 1.403 108 I HN 0.111 nan 8.210 nan 0.000 0.484 109 V N 7.970 127.888 119.914 0.007 0.000 2.383 109 V HA 0.309 4.429 4.120 0.000 0.000 0.275 109 V C 0.239 176.328 176.094 -0.008 0.000 1.036 109 V CA -0.575 61.725 62.300 0.000 0.000 0.889 109 V CB 1.831 33.685 31.823 0.052 0.000 0.985 109 V HN 0.400 nan 8.190 nan 0.000 0.459 110 V N 4.234 124.117 119.914 -0.051 0.000 2.417 110 V HA 0.734 4.854 4.120 0.000 0.000 0.291 110 V C 0.662 176.699 176.094 -0.095 0.000 1.024 110 V CA -0.384 61.871 62.300 -0.076 0.000 0.861 110 V CB 1.660 33.367 31.823 -0.193 0.000 0.985 110 V HN 0.924 nan 8.190 nan 0.000 0.436 111 G N 2.226 110.922 108.800 -0.174 0.000 2.379 111 G HA2 0.518 4.478 3.960 0.000 0.000 0.327 111 G HA3 0.518 4.478 3.960 0.000 0.000 0.327 111 G C -0.216 174.724 174.900 0.067 0.000 1.145 111 G CA -0.241 44.757 45.100 -0.170 0.000 0.905 111 G HN 0.648 nan 8.290 nan 0.000 0.466 115 R N 1.296 121.715 120.500 -0.135 0.000 2.549 115 R HA 0.352 4.692 4.340 0.000 0.000 0.361 115 R C 1.577 177.872 176.300 -0.009 0.000 0.969 115 R CA 0.355 56.416 56.100 -0.064 0.000 1.158 115 R CB 0.088 30.364 30.300 -0.040 0.000 1.456 115 R HN 0.832 nan 8.270 nan 0.000 0.540 116 G N 0.081 108.880 108.800 -0.001 0.000 2.442 116 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 116 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 116 G C 0.893 175.904 174.900 0.185 0.000 1.141 116 G CA 0.801 45.953 45.100 0.087 0.000 0.763 116 G HN 0.346 nan 8.290 nan 0.000 0.554 117 G N 0.757 109.624 108.800 0.111 0.000 2.924 117 G HA2 0.409 4.369 3.960 0.000 0.000 0.273 117 G HA3 0.409 4.369 3.960 0.000 0.000 0.273 117 G C 0.245 175.153 174.900 0.013 0.000 0.734 117 G CA -0.600 44.560 45.100 0.099 0.000 2.065 117 G HN 0.353 nan 8.290 nan 0.000 0.580 118 L N 0.692 121.930 121.223 0.025 0.000 2.514 118 L HA 0.105 4.445 4.340 0.000 0.000 0.280 118 L C 1.512 178.311 176.870 -0.118 0.000 1.223 118 L CA -0.308 54.508 54.840 -0.039 0.000 0.864 118 L CB 0.497 42.553 42.059 -0.005 0.000 1.118 118 L HN 0.401 nan 8.230 nan 0.000 0.494 119 R N 2.044 122.497 120.500 -0.079 0.000 2.484 119 R HA 0.116 4.456 4.340 0.000 0.000 0.293 119 R C 0.983 177.227 176.300 -0.093 0.000 1.023 119 R CA 0.974 57.023 56.100 -0.085 0.000 1.037 119 R CB 0.136 30.402 30.300 -0.056 0.000 0.951 119 R HN 0.916 nan 8.270 nan 0.000 0.418 120 G N 2.054 110.802 108.800 -0.087 0.000 2.179 120 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 120 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 120 G C 0.022 174.861 174.900 -0.101 0.000 0.977 120 G CA 0.149 45.215 45.100 -0.057 0.000 0.641 120 G HN 0.912 nan 8.290 nan 0.000 0.533 121 A N 0.411 123.088 122.820 -0.240 0.000 2.340 121 A HA 0.761 5.081 4.320 0.000 0.000 0.268 121 A C 1.678 179.088 177.584 -0.291 0.000 1.100 121 A CA 1.079 52.800 52.037 -0.526 0.000 0.803 121 A CB 0.653 18.839 19.000 -1.356 0.000 1.043 121 A HN 1.585 nan 8.150 nan 0.000 0.488 122 S N 0.661 116.219 115.700 -0.236 0.000 2.474 122 S HA -0.113 4.357 4.470 0.000 0.000 0.235 122 S C 0.713 175.376 174.600 0.105 0.000 0.997 122 S CA 1.446 59.622 58.200 -0.040 0.000 0.949 122 S CB -0.587 62.602 63.200 -0.018 0.000 0.766 122 S HN 1.178 nan 8.310 nan 0.000 0.517 123 F N 2.045 122.085 119.950 0.149 0.000 2.684 123 F HA 0.521 5.048 4.527 -0.000 0.000 0.298 123 F C 0.329 176.215 175.800 0.144 0.000 1.120 123 F CA -1.634 56.451 58.000 0.141 0.000 1.332 123 F CB -0.849 38.198 39.000 0.078 0.000 0.986 123 F HN 0.264 nan 8.300 nan 0.000 0.524 127 D N 1.789 122.258 120.400 0.115 0.000 2.541 127 D HA 0.096 4.736 4.640 0.000 0.000 0.231 127 D C 0.305 176.632 176.300 0.044 0.000 1.163 127 D CA 0.054 54.092 54.000 0.064 0.000 1.077 127 D CB 0.097 40.903 40.800 0.010 0.000 1.110 127 D HN 0.335 nan 8.370 nan 0.000 0.499 128 R N 1.134 121.682 120.500 0.079 0.000 2.694 128 R HA 0.062 4.402 4.340 0.000 0.000 0.268 128 R C 0.016 176.342 176.300 0.044 0.000 1.061 128 R CA -0.112 56.060 56.100 0.120 0.000 1.133 128 R CB 0.491 30.847 30.300 0.093 0.000 1.020 128 R HN 0.310 nan 8.270 nan 0.000 0.475 129 Y N 1.047 121.367 120.300 0.033 0.000 2.585 129 Y HA 0.012 4.562 4.550 0.000 0.000 0.354 129 Y C 1.340 177.257 175.900 0.028 0.000 1.024 129 Y CA 0.103 58.225 58.100 0.037 0.000 1.321 129 Y CB 0.619 39.104 38.460 0.042 0.000 1.151 129 Y HN 0.685 nan 8.280 nan 0.000 0.525 130 T N -2.018 112.559 114.554 0.037 0.000 3.044 130 T HA 0.335 4.685 4.350 0.000 0.000 0.260 130 T C 1.062 175.764 174.700 0.003 0.000 1.019 130 T CA 0.291 62.407 62.100 0.026 0.000 0.921 130 T CB 0.336 69.206 68.868 0.004 0.000 1.053 130 T HN 0.632 nan 8.240 nan 0.000 0.533 131 G N 0.211 109.016 108.800 0.008 0.000 3.434 131 G HA2 0.507 4.467 3.960 0.000 0.000 0.197 131 G HA3 0.507 4.467 3.960 0.000 0.000 0.197 131 G C -0.950 173.954 174.900 0.006 0.000 1.559 131 G CA -0.906 44.176 45.100 -0.029 0.000 0.852 131 G HN 0.268 nan 8.290 nan 0.000 0.682 132 Y N 1.919 122.241 120.300 0.036 0.000 2.578 132 Y HA 0.262 4.812 4.550 0.000 0.000 0.339 132 Y C 0.712 176.656 175.900 0.074 0.000 1.231 132 Y CA 0.184 58.309 58.100 0.042 0.000 1.461 132 Y CB 0.653 39.136 38.460 0.037 0.000 1.323 132 Y HN 0.575 nan 8.280 nan 0.000 0.590 133 N N -1.291 117.564 118.700 0.259 0.000 2.380 133 N HA 0.297 5.037 4.740 0.000 0.000 0.290 133 N C -0.041 175.540 175.510 0.118 0.000 1.236 133 N CA -0.840 52.311 53.050 0.168 0.000 0.780 133 N CB 0.760 39.313 38.487 0.111 0.000 1.438 133 N HN 0.257 nan 8.380 nan 0.000 0.491 134 V N 0.020 119.973 119.914 0.065 0.000 2.324 134 V HA -0.276 3.844 4.120 0.000 0.000 0.250 134 V C 2.432 178.527 176.094 0.001 0.000 1.060 134 V CA 2.515 64.824 62.300 0.015 0.000 1.042 134 V CB -0.937 30.880 31.823 -0.011 0.000 0.650 134 V HN 0.883 nan 8.190 nan 0.000 0.450 135 S N 0.439 116.144 115.700 0.008 0.000 2.359 135 S HA -0.164 4.306 4.470 0.000 0.000 0.223 135 S C 1.517 176.116 174.600 -0.002 0.000 1.039 135 S CA 1.633 59.830 58.200 -0.004 0.000 1.042 135 S CB -0.464 62.735 63.200 -0.001 0.000 0.915 135 S HN 0.845 nan 8.310 nan 0.000 0.439 139 D N 0.819 121.175 120.400 -0.073 0.000 2.117 139 D HA -0.211 4.429 4.640 0.000 0.000 0.197 139 D C 1.949 178.176 176.300 -0.122 0.000 0.987 139 D CA 1.958 55.911 54.000 -0.078 0.000 0.829 139 D CB 0.161 40.922 40.800 -0.065 0.000 0.961 139 D HN 0.254 nan 8.370 nan 0.000 0.460 140 R N -0.947 119.435 120.500 -0.197 0.000 2.153 140 R HA 0.217 4.557 4.340 0.000 0.000 0.218 140 R C 1.389 177.517 176.300 -0.287 0.000 1.072 140 R CA 1.151 57.011 56.100 -0.400 0.000 0.990 140 R CB 0.066 29.955 30.300 -0.685 0.000 0.889 140 R HN 0.277 nan 8.270 nan 0.000 0.452 141 G N -0.162 108.553 108.800 -0.141 0.000 2.134 141 G HA2 -0.230 3.730 3.960 0.000 0.000 0.209 141 G HA3 -0.230 3.730 3.960 0.000 0.000 0.209 141 G C 0.039 174.956 174.900 0.028 0.000 0.993 141 G CA 0.078 45.163 45.100 -0.023 0.000 0.669 141 G HN 0.465 nan 8.290 nan 0.000 0.519 142 V N -1.736 118.154 119.914 -0.039 0.000 2.843 142 V HA 0.573 4.693 4.120 0.000 0.000 0.305 142 V C 1.061 177.135 176.094 -0.033 0.000 1.065 142 V CA 1.109 63.400 62.300 -0.016 0.000 1.116 142 V CB 1.094 32.798 31.823 -0.198 0.000 0.968 142 V HN 0.184 nan 8.190 nan 0.000 0.487 143 D N 2.058 122.459 120.400 0.001 0.000 2.346 143 D HA 0.252 4.892 4.640 0.000 0.000 0.206 143 D C -0.322 175.960 176.300 -0.030 0.000 1.001 143 D CA 0.798 54.791 54.000 -0.012 0.000 0.871 143 D CB 0.170 40.984 40.800 0.023 0.000 0.943 143 D HN 0.493 nan 8.370 nan 0.000 0.518 144 F N 0.109 119.970 119.950 -0.148 0.000 2.619 144 F HA 0.621 5.148 4.527 0.000 0.000 0.308 144 F C -1.304 174.398 175.800 -0.163 0.000 1.097 144 F CA -1.607 56.288 58.000 -0.175 0.000 0.953 144 F CB 1.621 40.483 39.000 -0.231 0.000 1.287 144 F HN -0.200 nan 8.300 nan 0.000 0.446 145 A N 3.346 126.339 122.820 0.288 0.000 2.340 145 A HA 0.831 5.151 4.320 0.000 0.000 0.331 145 A C -1.363 176.320 177.584 0.165 0.000 1.140 145 A CA -0.660 51.459 52.037 0.138 0.000 0.801 145 A CB 1.575 20.633 19.000 0.096 0.000 1.234 145 A HN 0.690 nan 8.150 nan 0.000 0.469 146 K N 0.132 120.578 120.400 0.077 0.000 2.464 146 K HA 0.782 5.102 4.320 0.000 0.000 0.253 146 K C -1.107 175.523 176.600 0.050 0.000 0.933 146 K CA -0.055 56.254 56.287 0.037 0.000 0.801 146 K CB 1.874 34.338 32.500 -0.060 0.000 1.271 146 K HN 0.467 nan 8.250 nan 0.000 0.430 147 T N 2.967 117.552 114.554 0.051 0.000 2.909 147 T HA 0.399 4.749 4.350 0.000 0.000 0.299 147 T C -1.432 173.275 174.700 0.012 0.000 1.073 147 T CA -0.827 61.296 62.100 0.040 0.000 0.999 147 T CB 0.990 69.948 68.868 0.150 0.000 1.098 147 T HN 0.578 nan 8.240 nan 0.000 0.477 148 L N 3.163 124.372 121.223 -0.023 0.000 2.287 148 L HA 0.644 4.984 4.340 0.000 0.000 0.287 148 L C -1.118 175.774 176.870 0.037 0.000 1.022 148 L CA -0.684 54.162 54.840 0.011 0.000 0.814 148 L CB 0.927 42.980 42.059 -0.010 0.000 1.217 148 L HN 0.449 nan 8.230 nan 0.000 0.420 149 V N 5.711 125.666 119.914 0.069 0.000 2.266 149 V HA 0.382 4.502 4.120 0.000 0.000 0.266 149 V C 0.177 176.330 176.094 0.098 0.000 1.036 149 V CA -0.606 61.741 62.300 0.078 0.000 0.828 149 V CB 0.821 32.686 31.823 0.070 0.000 1.081 149 V HN 0.719 nan 8.190 nan 0.000 0.449 150 R N 3.466 124.024 120.500 0.097 0.000 2.265 150 R HA 0.599 4.939 4.340 0.000 0.000 0.314 150 R C -0.634 175.699 176.300 0.056 0.000 1.053 150 R CA -0.258 55.901 56.100 0.098 0.000 0.931 150 R CB 1.398 31.714 30.300 0.027 0.000 1.024 150 R HN 0.554 nan 8.270 nan 0.000 0.457 151 I N 2.812 123.418 120.570 0.060 0.000 2.337 151 I HA 0.157 4.327 4.170 0.000 0.000 0.285 151 I C -0.231 175.899 176.117 0.021 0.000 1.041 151 I CA -0.263 61.062 61.300 0.042 0.000 1.199 151 I CB 1.192 39.221 38.000 0.048 0.000 1.370 151 I HN 0.553 nan 8.210 nan 0.000 0.470 152 N N 6.211 124.918 118.700 0.012 0.000 2.546 152 N HA 0.325 5.065 4.740 0.000 0.000 0.238 152 N C 1.015 176.556 175.510 0.052 0.000 0.984 152 N CA -0.484 52.569 53.050 0.004 0.000 0.935 152 N CB 0.928 39.389 38.487 -0.043 0.000 1.122 152 N HN 0.611 nan 8.380 nan 0.000 0.510 153 L N 1.800 123.053 121.223 0.049 0.000 2.261 153 L HA -0.158 4.182 4.340 0.000 0.000 0.216 153 L C 1.950 178.865 176.870 0.075 0.000 1.114 153 L CA 0.996 55.870 54.840 0.057 0.000 0.777 153 L CB -0.366 41.721 42.059 0.046 0.000 0.910 153 L HN 0.609 nan 8.230 nan 0.000 0.440 154 S N -3.205 112.559 115.700 0.106 0.000 2.557 154 S HA 0.058 4.528 4.470 0.000 0.000 0.223 154 S C 0.382 175.079 174.600 0.162 0.000 0.969 154 S CA -0.533 57.742 58.200 0.125 0.000 0.927 154 S CB 0.047 63.332 63.200 0.142 0.000 0.806 154 S HN 0.230 nan 8.310 nan 0.000 0.489 155 D N 1.207 121.716 120.400 0.182 0.000 2.440 155 D HA 0.579 5.219 4.640 0.000 0.000 0.239 155 D C 0.948 177.334 176.300 0.143 0.000 1.084 155 D CA -0.221 53.909 54.000 0.218 0.000 0.843 155 D CB 1.802 42.823 40.800 0.369 0.000 1.097 155 D HN 0.124 nan 8.370 nan 0.000 0.531 156 A N 3.074 125.961 122.820 0.112 0.000 2.084 156 A HA -0.093 4.227 4.320 0.000 0.000 0.221 156 A C 1.965 179.603 177.584 0.090 0.000 1.161 156 A CA 1.800 53.888 52.037 0.084 0.000 0.653 156 A CB -0.486 18.552 19.000 0.064 0.000 0.802 156 A HN 0.636 nan 8.150 nan 0.000 0.457 157 G N -1.271 107.602 108.800 0.121 0.000 2.470 157 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 157 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 157 G C 1.441 176.401 174.900 0.101 0.000 1.121 157 G CA 1.501 46.675 45.100 0.123 0.000 0.766 157 G HN 0.444 nan 8.290 nan 0.000 0.553 158 T N 1.507 116.117 114.554 0.093 0.000 2.788 158 T HA 0.027 4.377 4.350 0.000 0.000 0.268 158 T C 2.820 177.555 174.700 0.058 0.000 1.044 158 T CA 1.305 63.448 62.100 0.072 0.000 1.139 158 T CB -0.308 68.598 68.868 0.063 0.000 0.867 158 T HN 0.396 nan 8.240 nan 0.000 0.454 159 A N 2.688 125.539 122.820 0.052 0.000 1.849 159 A HA -0.102 4.218 4.320 0.000 0.000 0.217 159 A C 0.469 178.066 177.584 0.022 0.000 1.202 159 A CA 1.696 53.754 52.037 0.034 0.000 0.629 159 A CB -1.708 17.311 19.000 0.033 0.000 0.834 159 A HN 0.422 nan 8.150 nan 0.000 0.447 160 P HA -0.102 nan 4.420 nan 0.000 0.222 160 P C 1.168 178.483 177.300 0.024 0.000 1.147 160 P CA 1.721 64.829 63.100 0.015 0.000 0.790 160 P CB -0.385 31.334 31.700 0.031 0.000 0.780 161 T N 0.381 114.972 114.554 0.062 0.000 2.857 161 T HA 0.002 4.352 4.350 0.000 0.000 0.266 161 T C 1.962 176.709 174.700 0.078 0.000 1.048 161 T CA 0.812 62.976 62.100 0.105 0.000 1.139 161 T CB -0.627 68.305 68.868 0.107 0.000 0.874 161 T HN 0.069 nan 8.240 nan 0.000 0.455 162 L N 0.739 121.984 121.223 0.037 0.000 2.017 162 L HA -0.085 4.255 4.340 0.000 0.000 0.208 162 L C 2.790 179.634 176.870 -0.043 0.000 1.073 162 L CA 1.513 56.363 54.840 0.017 0.000 0.745 162 L CB -0.470 41.598 42.059 0.015 0.000 0.894 162 L HN 0.319 nan 8.230 nan 0.000 0.432 163 E N 0.336 120.477 120.200 -0.098 0.000 2.072 163 E HA -0.223 4.127 4.350 0.000 0.000 0.191 163 E C 2.202 178.516 176.600 -0.476 0.000 0.985 163 E CA 1.147 57.393 56.400 -0.257 0.000 0.801 163 E CB 0.012 29.569 29.700 -0.238 0.000 0.750 163 E HN 0.437 nan 8.360 nan 0.000 0.452 164 A N 0.085 122.721 122.820 -0.307 0.000 1.930 164 A HA -0.131 4.189 4.320 0.000 0.000 0.217 164 A C 2.341 179.687 177.584 -0.397 0.000 1.175 164 A CA 1.808 53.620 52.037 -0.375 0.000 0.627 164 A CB -0.760 18.136 19.000 -0.174 0.000 0.815 164 A HN 0.314 nan 8.150 nan 0.000 0.443 165 T N 0.191 114.678 114.554 -0.112 0.000 2.821 165 T HA 0.023 4.373 4.350 0.000 0.000 0.267 165 T C 2.229 176.921 174.700 -0.013 0.000 1.046 165 T CA 1.381 63.500 62.100 0.031 0.000 1.139 165 T CB -0.377 68.575 68.868 0.140 0.000 0.871 165 T HN 0.581 nan 8.240 nan 0.000 0.454 166 A N 1.394 124.190 122.820 -0.040 0.000 1.902 166 A HA -0.187 4.133 4.320 0.000 0.000 0.217 166 A C 2.048 179.699 177.584 0.111 0.000 1.181 166 A CA 1.635 53.689 52.037 0.028 0.000 0.623 166 A CB -0.806 18.206 19.000 0.020 0.000 0.818 166 A HN 0.480 nan 8.150 nan 0.000 0.443 167 H N -0.140 118.875 119.070 -0.091 0.000 2.389 167 H HA 0.061 4.617 4.556 0.000 0.000 0.299 167 H C 2.483 177.738 175.328 -0.122 0.000 1.081 167 H CA 1.010 56.993 56.048 -0.109 0.000 1.345 167 H CB -0.787 28.889 29.762 -0.143 0.000 1.393 167 H HN 0.499 nan 8.280 nan 0.000 0.520 168 A N 0.469 123.258 122.820 -0.053 0.000 1.902 168 A HA -0.132 4.188 4.320 0.000 0.000 0.217 168 A C 2.738 180.338 177.584 0.025 0.000 1.181 168 A CA 1.822 53.828 52.037 -0.051 0.000 0.623 168 A CB -0.870 18.098 19.000 -0.052 0.000 0.818 168 A HN 0.247 nan 8.150 nan 0.000 0.443 169 V N 0.779 120.723 119.914 0.049 0.000 2.427 169 V HA -0.298 3.822 4.120 0.000 0.000 0.248 169 V C 2.159 178.277 176.094 0.040 0.000 1.051 169 V CA 2.131 64.469 62.300 0.065 0.000 1.048 169 V CB -1.232 30.639 31.823 0.081 0.000 0.666 169 V HN 0.637 nan 8.190 nan 0.000 0.456 170 N N 0.007 118.726 118.700 0.033 0.000 2.036 170 N HA -0.243 4.497 4.740 0.000 0.000 0.195 170 N C 1.869 177.364 175.510 -0.024 0.000 1.037 170 N CA 1.771 54.824 53.050 0.005 0.000 0.855 170 N CB -0.171 38.308 38.487 -0.014 0.000 1.033 170 N HN 0.599 nan 8.380 nan 0.000 0.423 171 E N 0.687 120.870 120.200 -0.029 0.000 2.077 171 E HA -0.151 4.199 4.350 0.000 0.000 0.193 171 E C 2.156 178.720 176.600 -0.059 0.000 0.989 171 E CA 0.935 57.308 56.400 -0.046 0.000 0.800 171 E CB -0.101 29.576 29.700 -0.037 0.000 0.746 171 E HN 0.383 nan 8.360 nan 0.000 0.452 172 A N 1.640 124.437 122.820 -0.039 0.000 1.877 172 A HA -0.141 4.179 4.320 0.000 0.000 0.216 172 A C 2.414 179.905 177.584 -0.155 0.000 1.186 172 A CA 1.809 53.806 52.037 -0.066 0.000 0.620 172 A CB -0.709 18.291 19.000 -0.001 0.000 0.822 172 A HN 0.295 nan 8.150 nan 0.000 0.443 173 A N -0.124 122.637 122.820 -0.099 0.000 1.877 173 A HA 0.146 4.466 4.320 0.000 0.000 0.216 173 A C 2.513 179.956 177.584 -0.235 0.000 1.186 173 A CA 2.189 54.137 52.037 -0.149 0.000 0.620 173 A CB -1.117 17.902 19.000 0.032 0.000 0.822 173 A HN 1.159 nan 8.150 nan 0.000 0.443 174 A N -0.572 122.168 122.820 -0.133 0.000 2.024 174 A HA 0.194 4.514 4.320 0.000 0.000 0.220 174 A C 2.171 179.660 177.584 -0.158 0.000 1.164 174 A CA 1.909 53.876 52.037 -0.117 0.000 0.643 174 A CB -0.636 18.318 19.000 -0.077 0.000 0.806 174 A HN 1.139 nan 8.150 nan 0.000 0.451 175 A N -2.045 120.657 122.820 -0.195 0.000 2.308 175 A HA 0.335 4.655 4.320 0.000 0.000 0.217 175 A C 0.848 178.254 177.584 -0.296 0.000 1.216 175 A CA 0.622 52.544 52.037 -0.191 0.000 0.864 175 A CB -0.306 18.608 19.000 -0.143 0.000 0.902 175 A HN 0.526 nan 8.150 nan 0.000 0.499 176 Q N -1.936 117.541 119.800 -0.538 0.000 2.475 176 Q HA -0.206 4.134 4.340 0.000 0.000 0.280 176 Q C -0.558 175.037 176.000 -0.675 0.000 1.234 176 Q CA 0.645 55.857 55.803 -0.985 0.000 0.873 176 Q CB -1.719 26.752 28.738 -0.444 0.000 1.256 176 Q HN 0.552 nan 8.270 nan 0.000 0.475 177 L N 0.306 121.231 121.223 -0.497 0.000 2.280 177 L HA 0.495 4.835 4.340 0.000 0.000 0.287 177 L C -2.393 174.380 176.870 -0.162 0.000 1.023 177 L CA -1.839 52.852 54.840 -0.248 0.000 0.819 177 L CB 1.117 43.074 42.059 -0.171 0.000 1.212 177 L HN -0.238 nan 8.230 nan 0.000 0.420 178 P HA 0.146 nan 4.420 nan 0.000 0.264 178 P C -0.633 176.535 177.300 -0.220 0.000 1.183 178 P CA 0.471 63.388 63.100 -0.306 0.000 0.763 178 P CB 0.628 31.621 31.700 -1.178 0.000 0.807 182 E N 5.515 125.702 120.200 -0.022 0.000 2.070 182 E HA 0.382 4.732 4.350 0.000 0.000 0.261 182 E C -2.494 174.024 176.600 -0.138 0.000 0.926 182 E CA -1.611 54.726 56.400 -0.105 0.000 0.760 182 E CB 1.390 31.058 29.700 -0.053 0.000 1.133 182 E HN 0.209 nan 8.360 nan 0.000 0.420 183 P HA 0.399 nan 4.420 nan 0.000 0.282 183 P C -0.918 176.149 177.300 -0.389 0.000 1.259 183 P CA -0.357 62.636 63.100 -0.179 0.000 0.826 183 P CB 1.202 32.833 31.700 -0.115 0.000 1.064 187 N N -0.534 118.061 118.700 -0.176 0.000 2.357 187 N HA 0.570 5.310 4.740 0.000 0.000 0.284 187 N C -1.889 173.514 175.510 -0.178 0.000 1.236 187 N CA -0.669 52.311 53.050 -0.118 0.000 0.774 187 N CB 0.993 39.469 38.487 -0.019 0.000 1.534 187 N HN 0.595 nan 8.380 nan 0.000 0.478 188 W N 1.019 122.311 121.300 -0.014 0.000 2.335 188 W HA 0.537 5.197 4.660 -0.000 0.000 0.306 188 W C -0.721 175.787 176.519 -0.018 0.000 1.216 188 W CA -0.467 56.867 57.345 -0.019 0.000 1.237 188 W CB 0.843 30.294 29.460 -0.014 0.000 1.243 188 W HN 0.013 nan 8.180 nan 0.000 0.493 189 V N 5.621 125.660 119.914 0.208 0.000 2.447 189 V HA 0.192 4.312 4.120 0.000 0.000 0.292 189 V C -0.286 175.876 176.094 0.114 0.000 1.021 189 V CA -1.303 61.069 62.300 0.119 0.000 0.850 189 V CB 1.217 33.069 31.823 0.049 0.000 1.005 189 V HN 0.724 nan 8.190 nan 0.000 0.426 190 N N 3.737 122.495 118.700 0.097 0.000 2.758 190 N HA -0.197 4.543 4.740 0.000 0.000 0.248 190 N C 1.155 176.720 175.510 0.090 0.000 1.076 190 N CA 1.376 54.466 53.050 0.068 0.000 0.696 190 N CB -1.122 37.391 38.487 0.044 0.000 0.979 190 N HN 1.608 nan 8.380 nan 0.000 0.550 191 G N -1.247 107.634 108.800 0.134 0.000 2.155 191 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 191 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 191 G C -0.017 175.082 174.900 0.332 0.000 0.983 191 G CA 1.175 46.363 45.100 0.146 0.000 0.676 191 G HN 0.597 nan 8.290 nan 0.000 0.528 192 K N -0.686 119.918 120.400 0.339 0.000 2.385 192 K HA 0.644 4.964 4.320 0.000 0.000 0.248 192 K C -0.362 176.245 176.600 0.013 0.000 0.955 192 K CA -1.045 55.367 56.287 0.209 0.000 0.816 192 K CB 2.927 35.465 32.500 0.063 0.000 1.250 192 K HN -0.001 nan 8.250 nan 0.000 0.434 193 V N 2.639 122.377 119.914 -0.293 0.000 2.432 193 V HA 0.188 4.308 4.120 0.000 0.000 0.271 193 V C -0.242 175.666 176.094 -0.310 0.000 1.046 193 V CA -0.594 61.382 62.300 -0.540 0.000 0.945 193 V CB 0.940 32.344 31.823 -0.700 0.000 0.992 193 V HN 0.552 nan 8.190 nan 0.000 0.471 194 V N 2.808 122.565 119.914 -0.261 0.000 2.487 194 V HA 0.642 4.762 4.120 0.000 0.000 0.298 194 V C -0.224 175.742 176.094 -0.213 0.000 1.028 194 V CA -1.054 61.128 62.300 -0.197 0.000 0.860 194 V CB 1.772 33.526 31.823 -0.114 0.000 0.991 194 V HN 0.698 nan 8.190 nan 0.000 0.427 195 N N 3.074 121.612 118.700 -0.270 0.000 2.520 195 N HA 0.179 4.919 4.740 0.000 0.000 0.273 195 N C -0.466 174.973 175.510 -0.117 0.000 1.155 195 N CA -0.009 52.871 53.050 -0.283 0.000 0.967 195 N CB 1.157 39.238 38.487 -0.677 0.000 1.092 195 N HN 0.893 nan 8.380 nan 0.000 0.457 196 D N 2.492 122.879 120.400 -0.022 0.000 2.365 196 D HA 0.090 4.730 4.640 0.000 0.000 0.237 196 D C 0.503 176.852 176.300 0.081 0.000 1.190 196 D CA -0.215 53.798 54.000 0.023 0.000 0.867 196 D CB 0.427 41.245 40.800 0.030 0.000 1.050 196 D HN 0.416 nan 8.370 nan 0.000 0.491 197 L N 2.817 124.081 121.223 0.068 0.000 2.653 197 L HA 0.048 4.388 4.340 0.000 0.000 0.232 197 L C 1.097 178.011 176.870 0.074 0.000 1.169 197 L CA -0.231 54.671 54.840 0.102 0.000 0.951 197 L CB -0.381 41.734 42.059 0.093 0.000 1.181 197 L HN 0.277 nan 8.230 nan 0.000 0.460 198 S N -1.963 113.771 115.700 0.056 0.000 2.576 198 S HA 0.068 4.538 4.470 0.000 0.000 0.276 198 S C 1.353 175.980 174.600 0.044 0.000 1.339 198 S CA -0.365 57.860 58.200 0.043 0.000 1.039 198 S CB 1.325 64.545 63.200 0.032 0.000 0.902 198 S HN 0.176 nan 8.310 nan 0.000 0.516 199 T N 1.946 116.522 114.554 0.037 0.000 2.653 199 T HA -0.172 4.178 4.350 0.000 0.000 0.268 199 T C 1.162 175.878 174.700 0.026 0.000 1.035 199 T CA 2.013 64.132 62.100 0.032 0.000 1.154 199 T CB -0.643 68.242 68.868 0.028 0.000 0.862 199 T HN 0.722 nan 8.240 nan 0.000 0.441 200 D N 0.978 121.392 120.400 0.024 0.000 2.178 200 D HA 0.012 4.652 4.640 0.000 0.000 0.201 200 D C 2.353 178.667 176.300 0.023 0.000 0.980 200 D CA 1.103 55.116 54.000 0.021 0.000 0.842 200 D CB -0.291 40.520 40.800 0.019 0.000 0.948 200 D HN 0.441 nan 8.370 nan 0.000 0.472 201 A N 0.710 123.550 122.820 0.032 0.000 1.898 201 A HA -0.105 4.215 4.320 0.000 0.000 0.216 201 A C 2.549 180.156 177.584 0.039 0.000 1.181 201 A CA 0.939 53.000 52.037 0.040 0.000 0.620 201 A CB -0.679 18.352 19.000 0.053 0.000 0.819 201 A HN 0.121 nan 8.150 nan 0.000 0.442 202 V N 0.349 120.285 119.914 0.038 0.000 2.343 202 V HA -0.282 3.838 4.120 0.000 0.000 0.247 202 V C 2.419 178.507 176.094 -0.009 0.000 1.051 202 V CA 2.053 64.359 62.300 0.010 0.000 1.036 202 V CB -0.713 31.113 31.823 0.006 0.000 0.654 202 V HN 0.566 nan 8.190 nan 0.000 0.451 203 I N -0.381 120.189 120.570 0.001 0.000 2.226 203 I HA -0.315 3.855 4.170 0.000 0.000 0.245 203 I C 2.676 178.792 176.117 -0.002 0.000 1.100 203 I CA 1.876 63.174 61.300 -0.004 0.000 1.374 203 I CB -0.371 37.631 38.000 0.002 0.000 1.057 203 I HN 0.385 nan 8.210 nan 0.000 0.413 204 Q N 0.668 120.472 119.800 0.007 0.000 2.124 204 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 204 Q C 2.338 178.343 176.000 0.008 0.000 0.977 204 Q CA 2.193 58.002 55.803 0.010 0.000 0.850 204 Q CB 0.022 28.771 28.738 0.017 0.000 0.901 204 Q HN 0.601 nan 8.270 nan 0.000 0.429 205 S N -1.034 114.669 115.700 0.006 0.000 2.402 205 S HA -0.088 4.382 4.470 0.000 0.000 0.229 205 S C 1.920 176.511 174.600 -0.016 0.000 1.021 205 S CA 1.151 59.351 58.200 0.000 0.000 0.974 205 S CB -0.462 62.735 63.200 -0.005 0.000 0.800 205 S HN 0.232 nan 8.310 nan 0.000 0.484 206 V N 2.536 122.434 119.914 -0.027 0.000 2.358 206 V HA -0.048 4.072 4.120 0.000 0.000 0.246 206 V C 3.167 179.254 176.094 -0.013 0.000 1.047 206 V CA 1.553 63.836 62.300 -0.029 0.000 1.035 206 V CB -1.488 30.313 31.823 -0.036 0.000 0.658 206 V HN 0.661 nan 8.190 nan 0.000 0.452 207 A N -0.209 122.607 122.820 -0.008 0.000 1.972 207 A HA -0.162 4.158 4.320 0.000 0.000 0.219 207 A C 2.174 179.761 177.584 0.004 0.000 1.169 207 A CA 1.856 53.892 52.037 -0.002 0.000 0.635 207 A CB -0.479 18.521 19.000 0.000 0.000 0.810 207 A HN 0.529 nan 8.150 nan 0.000 0.446 208 I N -0.737 119.838 120.570 0.007 0.000 2.235 208 I HA -0.169 4.001 4.170 0.000 0.000 0.241 208 I C 2.990 179.117 176.117 0.017 0.000 1.085 208 I CA 0.881 62.190 61.300 0.014 0.000 1.378 208 I CB -0.403 37.608 38.000 0.018 0.000 1.076 208 I HN 0.327 nan 8.210 nan 0.000 0.415 209 A N 0.967 123.796 122.820 0.015 0.000 1.883 209 A HA -0.213 4.107 4.320 0.000 0.000 0.217 209 A C 2.530 180.131 177.584 0.028 0.000 1.186 209 A CA 1.982 54.033 52.037 0.023 0.000 0.624 209 A CB -0.956 18.052 19.000 0.013 0.000 0.822 209 A HN 0.437 nan 8.150 nan 0.000 0.444 210 A N -0.691 122.140 122.820 0.017 0.000 1.986 210 A HA 0.063 4.383 4.320 0.000 0.000 0.220 210 A C 2.205 179.803 177.584 0.023 0.000 1.171 210 A CA 1.871 53.919 52.037 0.018 0.000 0.640 210 A CB -1.152 17.850 19.000 0.002 0.000 0.811 210 A HN 0.863 nan 8.150 nan 0.000 0.451 211 G N -1.120 107.693 108.800 0.021 0.000 2.920 211 G HA2 0.344 4.304 3.960 0.000 0.000 0.208 211 G HA3 0.344 4.304 3.960 0.000 0.000 0.208 211 G C 0.420 175.337 174.900 0.030 0.000 1.159 211 G CA -0.294 44.820 45.100 0.022 0.000 0.784 211 G HN 0.400 nan 8.290 nan 0.000 0.535 212 L N 1.101 122.346 121.223 0.037 0.000 2.290 212 L HA 0.582 4.922 4.340 0.000 0.000 0.284 212 L C 0.832 177.734 176.870 0.053 0.000 1.078 212 L CA 0.273 55.138 54.840 0.042 0.000 0.815 212 L CB 0.856 42.942 42.059 0.046 0.000 1.162 212 L HN 0.263 nan 8.230 nan 0.000 0.435 213 G N 2.628 111.461 108.800 0.055 0.000 2.515 213 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 213 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 213 G C -0.180 174.751 174.900 0.051 0.000 1.274 213 G CA -0.133 45.003 45.100 0.061 0.000 0.874 213 G HN 0.921 nan 8.290 nan 0.000 0.631 214 N N -0.593 118.134 118.700 0.046 0.000 2.270 214 N HA 0.282 5.022 4.740 0.000 0.000 0.198 214 N C -0.179 175.352 175.510 0.035 0.000 1.117 214 N CA 0.220 53.291 53.050 0.034 0.000 0.845 214 N CB 0.815 39.315 38.487 0.022 0.000 0.980 214 N HN 0.558 nan 8.380 nan 0.000 0.486 215 D N 0.055 120.484 120.400 0.048 0.000 2.419 215 D HA 0.079 4.719 4.640 0.000 0.000 0.219 215 D C -1.497 174.854 176.300 0.084 0.000 1.349 215 D CA -0.342 53.695 54.000 0.062 0.000 0.964 215 D CB 1.639 42.481 40.800 0.069 0.000 1.463 215 D HN -0.091 nan 8.370 nan 0.000 0.573 216 S N 1.592 117.333 115.700 0.069 0.000 2.460 216 S HA 0.169 4.639 4.470 0.000 0.000 0.211 216 S C 1.037 175.670 174.600 0.054 0.000 1.312 216 S CA -0.104 58.140 58.200 0.073 0.000 1.256 216 S CB -0.098 63.130 63.200 0.047 0.000 1.086 216 S HN 0.454 nan 8.310 nan 0.000 0.507 217 S N -0.148 115.605 115.700 0.088 0.000 2.539 217 S HA 0.244 4.714 4.470 0.000 0.000 0.221 217 S C 0.470 174.985 174.600 -0.141 0.000 0.987 217 S CA -0.142 58.049 58.200 -0.016 0.000 0.929 217 S CB -0.142 63.058 63.200 -0.001 0.000 0.832 217 S HN 0.549 nan 8.310 nan 0.000 0.492 218 Y N 2.573 122.906 120.300 0.055 0.000 2.675 218 Y HA 0.338 4.888 4.550 0.000 0.000 0.248 218 Y C 0.870 176.892 175.900 0.204 0.000 1.161 218 Y CA -0.447 57.713 58.100 0.100 0.000 1.203 218 Y CB 0.828 39.313 38.460 0.041 0.000 1.262 218 Y HN 0.387 nan 8.280 nan 0.000 0.544 219 T N -2.090 112.625 114.554 0.268 0.000 2.799 219 T HA 0.403 4.753 4.350 0.000 0.000 0.286 219 T C -0.486 174.414 174.700 0.333 0.000 0.973 219 T CA -0.317 61.969 62.100 0.310 0.000 1.035 219 T CB 0.977 69.957 68.868 0.187 0.000 0.932 219 T HN 0.133 nan 8.240 nan 0.000 0.469 223 L N 4.094 125.240 121.223 -0.130 0.000 2.322 223 L HA 0.709 5.049 4.340 0.000 0.000 0.269 223 L C -2.165 174.628 176.870 -0.129 0.000 1.012 223 L CA -2.292 52.442 54.840 -0.176 0.000 0.815 223 L CB 1.752 43.736 42.059 -0.125 0.000 1.295 223 L HN 0.453 nan 8.230 nan 0.000 0.438 224 P HA 0.160 nan 4.420 nan 0.000 0.288 224 P C -0.752 176.573 177.300 0.042 0.000 1.267 224 P CA -0.415 62.699 63.100 0.024 0.000 0.815 224 P CB 1.781 33.571 31.700 0.150 0.000 0.989 225 V N 4.191 124.155 119.914 0.082 0.000 2.421 225 V HA 0.080 4.200 4.120 0.000 0.000 0.271 225 V C 0.920 177.089 176.094 0.124 0.000 1.031 225 V CA 0.400 62.772 62.300 0.119 0.000 1.032 225 V CB 0.398 32.359 31.823 0.230 0.000 1.009 225 V HN 0.323 nan 8.190 nan 0.000 0.477 226 V N 3.445 123.417 119.914 0.096 0.000 3.158 226 V HA 0.439 4.559 4.120 0.000 0.000 0.315 226 V C 0.051 176.192 176.094 0.079 0.000 1.148 226 V CA -1.074 61.277 62.300 0.085 0.000 1.042 226 V CB 2.292 34.159 31.823 0.073 0.000 1.101 226 V HN 0.816 nan 8.190 nan 0.000 0.448 227 E N 1.012 121.249 120.200 0.063 0.000 2.442 227 E HA 0.193 4.543 4.350 0.000 0.000 0.262 227 E C 0.099 176.731 176.600 0.052 0.000 1.004 227 E CA 0.884 57.315 56.400 0.051 0.000 0.928 227 E CB 0.027 29.749 29.700 0.037 0.000 0.937 227 E HN 0.584 nan 8.360 nan 0.000 0.446 231 R N 0.588 121.102 120.500 0.023 0.000 2.175 231 R HA 0.231 4.571 4.340 0.000 0.000 0.202 231 R C 0.776 177.079 176.300 0.006 0.000 1.018 231 R CA 0.522 56.630 56.100 0.015 0.000 1.029 231 R CB 0.579 30.892 30.300 0.021 0.000 0.959 231 R HN -0.054 nan 8.270 nan 0.000 0.480 235 S N 0.485 116.170 115.700 -0.024 0.000 2.425 235 S HA 0.014 4.484 4.470 0.000 0.000 0.225 235 S C 0.954 175.536 174.600 -0.030 0.000 1.024 235 S CA 1.354 59.540 58.200 -0.023 0.000 0.951 235 S CB 0.332 63.518 63.200 -0.023 0.000 0.796 235 S HN 0.445 nan 8.310 nan 0.000 0.498 236 T N -0.359 114.171 114.554 -0.040 0.000 2.841 236 T HA 0.621 4.971 4.350 0.000 0.000 0.296 236 T C -0.347 174.314 174.700 -0.065 0.000 1.166 236 T CA -0.859 61.211 62.100 -0.050 0.000 1.007 236 T CB 1.761 70.597 68.868 -0.054 0.000 1.253 236 T HN 0.146 nan 8.240 nan 0.000 0.511 240 T N 2.066 116.535 114.554 -0.142 0.000 2.863 240 T HA 0.714 5.064 4.350 0.000 0.000 0.285 240 T C -0.175 174.586 174.700 0.102 0.000 1.009 240 T CA -0.610 61.503 62.100 0.021 0.000 0.989 240 T CB 1.439 70.284 68.868 -0.039 0.000 1.004 240 T HN 0.274 nan 8.240 nan 0.000 0.455 241 L N 2.763 124.051 121.223 0.108 0.000 2.365 241 L HA 0.597 4.937 4.340 0.000 0.000 0.273 241 L C -0.687 176.152 176.870 -0.051 0.000 1.000 241 L CA -1.051 53.817 54.840 0.048 0.000 0.819 241 L CB 1.698 43.786 42.059 0.048 0.000 1.284 241 L HN 0.372 nan 8.230 nan 0.000 0.418 242 L N 3.610 124.762 121.223 -0.119 0.000 2.357 242 L HA 0.537 4.877 4.340 0.000 0.000 0.273 242 L C -0.502 176.210 176.870 -0.263 0.000 1.080 242 L CA -0.861 53.859 54.840 -0.200 0.000 0.803 242 L CB 1.378 43.269 42.059 -0.281 0.000 1.174 242 L HN 0.390 nan 8.230 nan 0.000 0.443 243 L N -0.146 120.946 121.223 -0.219 0.000 2.333 243 L HA 0.919 5.259 4.340 0.000 0.000 0.269 243 L C 0.055 176.833 176.870 -0.154 0.000 1.010 243 L CA -0.361 54.381 54.840 -0.164 0.000 0.818 243 L CB 1.610 43.648 42.059 -0.036 0.000 1.306 243 L HN 0.490 nan 8.230 nan 0.000 0.430 244 G N 0.642 109.400 108.800 -0.070 0.000 2.955 244 G HA2 0.534 4.494 3.960 0.000 0.000 0.336 244 G HA3 0.534 4.494 3.960 0.000 0.000 0.336 244 G C 0.313 175.336 174.900 0.205 0.000 1.264 244 G CA -0.032 45.188 45.100 0.199 0.000 1.096 244 G HN 1.059 nan 8.290 nan 0.000 0.486 245 G N 2.235 111.144 108.800 0.181 0.000 2.355 245 G HA2 0.050 4.010 3.960 0.000 0.000 0.175 245 G HA3 0.050 4.010 3.960 0.000 0.000 0.175 245 G C 1.491 176.450 174.900 0.099 0.000 1.624 245 G CA 0.884 46.067 45.100 0.138 0.000 1.021 245 G HN 0.585 nan 8.290 nan 0.000 0.465 246 E N 0.136 120.370 120.200 0.056 0.000 2.082 246 E HA -0.123 4.227 4.350 0.000 0.000 0.215 246 E C 1.689 178.301 176.600 0.020 0.000 1.048 246 E CA 2.702 59.115 56.400 0.021 0.000 0.869 246 E CB -1.012 28.691 29.700 0.004 0.000 0.773 246 E HN 1.399 nan 8.360 nan 0.000 0.466 247 G N 0.273 109.085 108.800 0.021 0.000 3.826 247 G HA2 0.185 4.145 3.960 0.000 0.000 0.194 247 G HA3 0.185 4.145 3.960 0.000 0.000 0.194 247 G C 0.711 175.586 174.900 -0.041 0.000 2.087 247 G CA 0.697 45.794 45.100 -0.006 0.000 1.230 247 G HN 1.240 nan 8.290 nan 0.000 0.393 252 D N 0.324 120.739 120.400 0.025 0.000 2.144 252 D HA -0.012 4.628 4.640 0.000 0.000 0.200 252 D C 1.729 178.029 176.300 0.000 0.000 0.978 252 D CA 1.580 55.628 54.000 0.080 0.000 0.833 252 D CB -0.140 40.681 40.800 0.036 0.000 0.961 252 D HN 0.283 nan 8.370 nan 0.000 0.470 253 A N 0.741 123.527 122.820 -0.057 0.000 1.933 253 A HA -0.165 4.155 4.320 0.000 0.000 0.218 253 A C 2.381 179.865 177.584 -0.166 0.000 1.175 253 A CA 1.919 53.908 52.037 -0.079 0.000 0.628 253 A CB -0.847 18.113 19.000 -0.066 0.000 0.814 253 A HN 0.169 nan 8.150 nan 0.000 0.444 254 T N -0.453 113.918 114.554 -0.305 0.000 2.674 254 T HA -0.127 4.223 4.350 0.000 0.000 0.265 254 T C 1.520 175.655 174.700 -0.940 0.000 1.039 254 T CA 1.697 63.434 62.100 -0.605 0.000 1.150 254 T CB -0.464 67.934 68.868 -0.784 0.000 0.864 254 T HN 0.395 nan 8.240 nan 0.000 0.427 255 F N 1.688 121.213 119.950 -0.707 0.000 2.202 255 F HA 0.002 4.529 4.527 -0.000 0.000 0.301 255 F C 2.600 178.253 175.800 -0.246 0.000 1.082 255 F CA 0.614 58.266 58.000 -0.580 0.000 1.313 255 F CB -0.904 37.903 39.000 -0.321 0.000 1.024 255 F HN 0.142 nan 8.300 nan 0.000 0.495 256 A N -0.184 122.635 122.820 -0.001 0.000 1.898 256 A HA -0.178 4.142 4.320 0.000 0.000 0.216 256 A C 2.377 180.013 177.584 0.087 0.000 1.181 256 A CA 1.935 54.000 52.037 0.047 0.000 0.620 256 A CB -1.156 17.854 19.000 0.017 0.000 0.819 256 A HN 0.401 nan 8.150 nan 0.000 0.442 257 S N -1.466 114.258 115.700 0.040 0.000 2.383 257 S HA -0.183 4.287 4.470 0.000 0.000 0.227 257 S C 1.742 176.533 174.600 0.319 0.000 1.026 257 S CA 1.169 59.462 58.200 0.155 0.000 0.981 257 S CB -0.643 62.627 63.200 0.117 0.000 0.818 257 S HN 0.655 nan 8.310 nan 0.000 0.472 258 W N 2.184 123.526 121.300 0.070 0.000 2.379 258 W HA 0.177 4.837 4.660 -0.000 0.000 0.307 258 W C 2.598 179.147 176.519 0.050 0.000 1.200 258 W CA 0.262 57.637 57.345 0.050 0.000 1.297 258 W CB -1.304 28.186 29.460 0.051 0.000 1.140 258 W HN 0.517 nan 8.180 nan 0.000 0.507 259 E N -0.544 119.845 120.200 0.315 0.000 2.097 259 E HA -0.330 4.020 4.350 0.000 0.000 0.196 259 E C 2.117 178.807 176.600 0.150 0.000 1.000 259 E CA 2.014 58.528 56.400 0.190 0.000 0.804 259 E CB -0.294 29.496 29.700 0.150 0.000 0.740 259 E HN 0.316 nan 8.360 nan 0.000 0.454 260 H N -0.158 118.971 119.070 0.099 0.000 2.299 260 H HA 0.034 4.590 4.556 -0.000 0.000 0.302 260 H C 1.781 177.147 175.328 0.062 0.000 1.078 260 H CA 2.227 58.315 56.048 0.067 0.000 1.323 260 H CB -0.489 29.308 29.762 0.058 0.000 1.381 260 H HN 0.204 nan 8.280 nan 0.000 0.498 261 A N 0.625 123.374 122.820 -0.119 0.000 1.978 261 A HA -0.119 4.201 4.320 0.000 0.000 0.220 261 A C 2.263 179.766 177.584 -0.135 0.000 1.170 261 A CA 1.517 53.454 52.037 -0.166 0.000 0.636 261 A CB -0.880 18.131 19.000 0.019 0.000 0.810 261 A HN 0.447 nan 8.150 nan 0.000 0.448 262 L N 0.507 121.697 121.223 -0.054 0.000 2.349 262 L HA -0.111 4.229 4.340 0.000 0.000 0.220 262 L C 2.640 179.467 176.870 -0.072 0.000 1.130 262 L CA 2.310 57.123 54.840 -0.046 0.000 0.791 262 L CB -0.871 41.189 42.059 0.002 0.000 0.918 262 L HN 0.682 nan 8.230 nan 0.000 0.444 263 T N -4.738 109.749 114.554 -0.113 0.000 3.065 263 T HA 0.102 4.452 4.350 0.000 0.000 0.252 263 T C 0.807 175.439 174.700 -0.114 0.000 1.099 263 T CA -0.408 61.633 62.100 -0.098 0.000 1.063 263 T CB -0.116 68.702 68.868 -0.084 0.000 0.948 263 T HN -0.105 nan 8.240 nan 0.000 0.506 264 L N 2.605 123.735 121.223 -0.154 0.000 2.467 264 L HA 0.369 4.709 4.340 0.000 0.000 0.270 264 L C -2.187 174.632 176.870 -0.084 0.000 1.205 264 L CA -2.249 52.517 54.840 -0.123 0.000 0.828 264 L CB -0.332 41.647 42.059 -0.134 0.000 1.101 264 L HN 0.042 nan 8.230 nan 0.000 0.479 265 P HA 0.211 nan 4.420 nan 0.000 0.263 265 P C 0.730 177.984 177.300 -0.077 0.000 1.195 265 P CA 0.944 64.006 63.100 -0.064 0.000 0.762 265 P CB 0.538 32.206 31.700 -0.053 0.000 0.799 266 G N 1.676 110.423 108.800 -0.088 0.000 2.268 266 G HA2 -0.243 3.717 3.960 0.000 0.000 0.240 266 G HA3 -0.243 3.717 3.960 0.000 0.000 0.240 266 G C 0.160 174.992 174.900 -0.113 0.000 1.010 266 G CA -0.098 44.932 45.100 -0.115 0.000 0.618 266 G HN 0.537 nan 8.290 nan 0.000 0.516 267 V N 2.269 122.133 119.914 -0.084 0.000 2.529 267 V HA 0.332 4.452 4.120 0.000 0.000 0.292 267 V C 1.481 177.549 176.094 -0.043 0.000 1.028 267 V CA 0.328 62.590 62.300 -0.062 0.000 1.074 267 V CB 1.320 33.105 31.823 -0.065 0.000 0.958 267 V HN 0.348 nan 8.190 nan 0.000 0.481 268 R N 2.985 123.488 120.500 0.004 0.000 2.397 268 R HA 0.408 4.748 4.340 0.000 0.000 0.241 268 R C 0.697 177.041 176.300 0.073 0.000 0.914 268 R CA 0.666 56.803 56.100 0.062 0.000 1.071 268 R CB 1.104 31.509 30.300 0.175 0.000 1.116 268 R HN 0.964 nan 8.270 nan 0.000 0.524 269 G N 0.234 109.053 108.800 0.032 0.000 2.373 269 G HA2 0.115 4.075 3.960 0.000 0.000 0.250 269 G HA3 0.115 4.075 3.960 0.000 0.000 0.250 269 G C -2.165 172.718 174.900 -0.028 0.000 1.304 269 G CA -0.826 44.275 45.100 0.001 0.000 0.948 269 G HN -0.035 nan 8.290 nan 0.000 0.474 270 L N 0.025 121.253 121.223 0.010 0.000 2.354 270 L HA 0.869 5.209 4.340 0.000 0.000 0.264 270 L C 0.093 177.004 176.870 0.067 0.000 1.008 270 L CA -0.533 54.285 54.840 -0.035 0.000 0.819 270 L CB 2.235 44.227 42.059 -0.112 0.000 1.339 270 L HN 0.653 nan 8.230 nan 0.000 0.420 271 T N 1.452 115.980 114.554 -0.044 0.000 3.296 271 T HA 0.453 4.803 4.350 0.000 0.000 0.333 271 T C -0.748 173.922 174.700 -0.050 0.000 1.280 271 T CA -0.232 61.836 62.100 -0.053 0.000 1.558 271 T CB 0.534 69.327 68.868 -0.126 0.000 0.929 271 T HN 0.149 nan 8.240 nan 0.000 0.596 272 V N 1.093 121.017 119.914 0.016 0.000 2.630 272 V HA 0.879 4.999 4.120 0.000 0.000 0.305 272 V C 0.947 177.115 176.094 0.124 0.000 1.046 272 V CA -0.191 62.131 62.300 0.037 0.000 0.934 272 V CB 1.966 33.785 31.823 -0.007 0.000 1.003 272 V HN 0.775 nan 8.190 nan 0.000 0.451 273 G N 2.315 111.215 108.800 0.167 0.000 2.443 273 G HA2 0.098 4.058 3.960 0.000 0.000 0.188 273 G HA3 0.098 4.058 3.960 0.000 0.000 0.188 273 G C 1.079 176.066 174.900 0.145 0.000 1.654 273 G CA -0.115 45.102 45.100 0.194 0.000 0.685 273 G HN 0.551 nan 8.290 nan 0.000 0.694 274 R N 0.569 121.098 120.500 0.050 0.000 2.159 274 R HA -0.100 4.240 4.340 0.000 0.000 0.252 274 R C 2.544 178.916 176.300 0.120 0.000 1.144 274 R CA 2.453 58.554 56.100 0.002 0.000 0.961 274 R CB -1.266 28.994 30.300 -0.066 0.000 0.877 274 R HN 0.370 nan 8.270 nan 0.000 0.444 275 T N 0.650 115.295 114.554 0.151 0.000 2.812 275 T HA 0.055 4.405 4.350 0.000 0.000 0.264 275 T C 1.720 176.533 174.700 0.189 0.000 1.042 275 T CA 1.042 63.237 62.100 0.159 0.000 1.140 275 T CB -0.048 68.934 68.868 0.189 0.000 0.870 275 T HN 0.097 nan 8.240 nan 0.000 0.445 276 L N -0.038 121.330 121.223 0.242 0.000 2.131 276 L HA 0.230 4.570 4.340 0.000 0.000 0.206 276 L C 0.790 177.751 176.870 0.152 0.000 1.087 276 L CA 0.566 55.558 54.840 0.253 0.000 0.767 276 L CB -0.227 42.033 42.059 0.335 0.000 0.917 276 L HN 0.168 nan 8.230 nan 0.000 0.441 277 L N -0.417 120.877 121.223 0.119 0.000 2.312 277 L HA 0.177 4.517 4.340 0.000 0.000 0.281 277 L C -0.529 176.371 176.870 0.049 0.000 1.070 277 L CA -0.575 54.259 54.840 -0.010 0.000 0.805 277 L CB 0.772 42.849 42.059 0.030 0.000 1.174 277 L HN 0.149 nan 8.230 nan 0.000 0.434 278 Y N 0.378 120.703 120.300 0.041 0.000 3.661 278 Y HA -0.185 4.364 4.550 -0.000 0.000 0.224 278 Y C -2.293 173.626 175.900 0.031 0.000 1.342 278 Y CA -0.701 57.413 58.100 0.024 0.000 1.723 278 Y CB -2.352 36.105 38.460 -0.005 0.000 1.546 278 Y HN 0.463 nan 8.280 nan 0.000 0.631 279 P HA 0.127 nan 4.420 nan 0.000 0.277 279 P C 1.002 178.355 177.300 0.088 0.000 1.271 279 P CA -0.239 62.926 63.100 0.109 0.000 0.795 279 P CB 0.775 32.540 31.700 0.109 0.000 1.101 280 Q N 0.223 120.062 119.800 0.065 0.000 2.217 280 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 280 Q C -0.038 175.991 176.000 0.050 0.000 0.988 280 Q CA 1.743 57.574 55.803 0.048 0.000 0.878 280 Q CB -0.416 28.343 28.738 0.033 0.000 0.909 280 Q HN 0.484 nan 8.270 nan 0.000 0.424 281 D N -2.757 117.676 120.400 0.054 0.000 2.457 281 D HA 0.262 4.902 4.640 0.000 0.000 0.240 281 D C 0.359 176.688 176.300 0.047 0.000 1.041 281 D CA -0.150 53.877 54.000 0.046 0.000 0.861 281 D CB 1.005 41.828 40.800 0.039 0.000 1.394 281 D HN 0.137 nan 8.370 nan 0.000 0.473 282 G N 0.324 109.147 108.800 0.039 0.000 2.687 282 G HA2 -0.204 3.756 3.960 0.000 0.000 0.209 282 G HA3 -0.204 3.756 3.960 0.000 0.000 0.209 282 G C 0.500 175.412 174.900 0.020 0.000 1.146 282 G CA 0.178 45.294 45.100 0.027 0.000 0.787 282 G HN 0.480 nan 8.290 nan 0.000 0.532 283 D N 0.819 121.238 120.400 0.031 0.000 2.608 283 D HA 0.167 4.807 4.640 0.000 0.000 0.224 283 D C 1.700 178.025 176.300 0.042 0.000 1.123 283 D CA -0.256 53.763 54.000 0.032 0.000 1.030 283 D CB 0.562 41.383 40.800 0.034 0.000 1.093 283 D HN 0.029 nan 8.370 nan 0.000 0.497 284 V N 2.567 122.496 119.914 0.025 0.000 2.407 284 V HA -0.253 3.867 4.120 0.000 0.000 0.248 284 V C 2.533 178.661 176.094 0.057 0.000 1.055 284 V CA 1.901 64.219 62.300 0.030 0.000 1.049 284 V CB -0.570 31.241 31.823 -0.020 0.000 0.662 284 V HN 0.532 nan 8.190 nan 0.000 0.455 285 A N 0.278 123.122 122.820 0.041 0.000 1.865 285 A HA -0.167 4.153 4.320 0.000 0.000 0.217 285 A C 2.478 180.096 177.584 0.056 0.000 1.191 285 A CA 2.370 54.434 52.037 0.045 0.000 0.623 285 A CB -1.015 18.001 19.000 0.027 0.000 0.826 285 A HN 0.570 nan 8.150 nan 0.000 0.444 286 A N -0.151 122.695 122.820 0.043 0.000 1.873 286 A HA 0.062 4.382 4.320 0.000 0.000 0.218 286 A C 2.577 180.186 177.584 0.042 0.000 1.193 286 A CA 2.725 54.780 52.037 0.028 0.000 0.629 286 A CB -1.293 17.716 19.000 0.015 0.000 0.826 286 A HN 1.227 nan 8.150 nan 0.000 0.447 287 A N -0.667 122.210 122.820 0.096 0.000 1.892 287 A HA -0.079 4.241 4.320 0.000 0.000 0.218 287 A C 2.262 179.987 177.584 0.235 0.000 1.188 287 A CA 2.073 54.226 52.037 0.193 0.000 0.631 287 A CB -1.200 17.966 19.000 0.276 0.000 0.822 287 A HN 0.490 nan 8.150 nan 0.000 0.447 288 V N 0.785 120.837 119.914 0.231 0.000 2.252 288 V HA -0.318 3.802 4.120 0.000 0.000 0.249 288 V C 2.236 178.488 176.094 0.264 0.000 1.056 288 V CA 2.465 64.956 62.300 0.318 0.000 1.022 288 V CB -0.828 31.140 31.823 0.240 0.000 0.641 288 V HN 0.560 nan 8.190 nan 0.000 0.445 289 D N -0.450 120.036 120.400 0.142 0.000 2.144 289 D HA -0.137 4.503 4.640 0.000 0.000 0.199 289 D C 2.226 178.524 176.300 -0.004 0.000 0.984 289 D CA 1.861 55.906 54.000 0.076 0.000 0.834 289 D CB -0.210 40.612 40.800 0.037 0.000 0.955 289 D HN 0.446 nan 8.370 nan 0.000 0.465 290 T N 1.001 115.511 114.554 -0.073 0.000 2.684 290 T HA -0.138 4.212 4.350 0.000 0.000 0.267 290 T C 2.056 176.642 174.700 -0.190 0.000 1.036 290 T CA 1.543 63.483 62.100 -0.266 0.000 1.148 290 T CB -0.176 68.300 68.868 -0.653 0.000 0.863 290 T HN 0.192 nan 8.240 nan 0.000 0.436 291 A N 1.430 124.248 122.820 -0.004 0.000 1.873 291 A HA 0.249 4.569 4.320 0.000 0.000 0.215 291 A C 2.671 180.063 177.584 -0.320 0.000 1.186 291 A CA 1.748 53.790 52.037 0.008 0.000 0.616 291 A CB -1.255 17.798 19.000 0.088 0.000 0.823 291 A HN 0.487 nan 8.150 nan 0.000 0.442 292 A N 0.197 122.850 122.820 -0.279 0.000 1.859 292 A HA -0.281 4.039 4.320 0.000 0.000 0.218 292 A C 2.226 179.803 177.584 -0.012 0.000 1.209 292 A CA 2.002 53.972 52.037 -0.112 0.000 0.639 292 A CB -0.681 18.422 19.000 0.171 0.000 0.835 292 A HN 0.546 nan 8.150 nan 0.000 0.450 293 R N -1.404 119.094 120.500 -0.003 0.000 2.159 293 R HA -0.111 4.229 4.340 0.000 0.000 0.237 293 R C 1.980 178.277 176.300 -0.005 0.000 1.131 293 R CA 1.282 57.389 56.100 0.011 0.000 0.982 293 R CB -0.465 29.827 30.300 -0.014 0.000 0.868 293 R HN 0.481 nan 8.270 nan 0.000 0.453 294 L N 0.158 121.359 121.223 -0.036 0.000 2.217 294 L HA -0.090 4.250 4.340 0.000 0.000 0.211 294 L C 1.818 178.666 176.870 -0.037 0.000 1.107 294 L CA 1.337 56.172 54.840 -0.008 0.000 0.783 294 L CB 0.182 42.278 42.059 0.060 0.000 0.919 294 L HN -0.096 nan 8.230 nan 0.000 0.442 295 V N -1.698 118.158 119.914 -0.097 0.000 2.436 295 V HA -0.056 4.064 4.120 0.000 0.000 0.240 295 V C 0.234 176.199 176.094 -0.215 0.000 1.040 295 V CA 0.585 62.783 62.300 -0.170 0.000 1.052 295 V CB -0.494 31.192 31.823 -0.229 0.000 0.707 295 V HN 0.363 nan 8.190 nan 0.000 0.469 296 H N 0.627 119.697 119.070 -0.001 0.000 2.700 296 H HA 0.274 4.830 4.556 -0.000 0.000 0.269 296 H C 1.321 176.656 175.328 0.011 0.000 1.222 296 H CA 0.271 56.333 56.048 0.023 0.000 1.254 296 H CB 0.779 30.570 29.762 0.047 0.000 1.413 296 H HN 0.295 nan 8.280 nan 0.000 0.507 297 T N -1.133 113.469 114.554 0.080 0.000 3.070 297 T HA -0.212 4.138 4.350 0.000 0.000 0.270 297 T C 0.539 175.274 174.700 0.058 0.000 1.175 297 T CA 0.752 62.883 62.100 0.051 0.000 1.073 297 T CB -0.286 68.600 68.868 0.029 0.000 0.840 297 T HN 0.705 nan 8.240 nan 0.000 0.576 298 D N 0.628 121.081 120.400 0.088 0.000 2.870 298 D HA -0.128 4.512 4.640 0.000 0.000 0.228 298 D C 0.183 176.509 176.300 0.044 0.000 1.147 298 D CA 0.546 54.583 54.000 0.063 0.000 0.757 298 D CB -1.775 39.050 40.800 0.042 0.000 1.091 298 D HN 0.566 nan 8.370 nan 0.000 0.429 299 I N 0.000 120.599 120.570 0.048 0.000 2.984 299 I HA 0.000 4.170 4.170 0.000 0.000 0.288 299 I CA 0.000 61.321 61.300 0.034 0.000 1.566 299 I CB 0.000 38.020 38.000 0.034 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494