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 2vdr_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG P 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.562 176.600 -0.064 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 2 V N 4.120 123.919 119.914 -0.191 0.000 2.540 2 V HA 0.088 4.208 4.120 -0.000 0.000 0.297 2 V C 0.182 176.120 176.094 -0.260 0.000 1.024 2 V CA 0.896 63.022 62.300 -0.290 0.000 1.105 2 V CB 1.049 32.343 31.823 -0.882 0.000 0.938 2 V HN 0.624 nan 8.190 nan 0.000 0.482 3 Q N 4.079 123.893 119.800 0.023 0.000 2.284 3 Q HA 0.518 4.858 4.340 -0.000 0.000 0.269 3 Q C -1.940 174.147 176.000 0.144 0.000 1.026 3 Q CA -0.847 54.968 55.803 0.020 0.000 0.831 3 Q CB 1.930 30.672 28.738 0.007 0.000 1.322 3 Q HN 0.623 nan 8.270 nan 0.000 0.419 4 L N 3.487 124.766 121.223 0.093 0.000 2.262 4 L HA 0.381 4.721 4.340 -0.000 0.000 0.288 4 L C -0.493 176.402 176.870 0.042 0.000 1.035 4 L CA 0.110 55.002 54.840 0.085 0.000 0.820 4 L CB 1.499 43.592 42.059 0.057 0.000 1.204 4 L HN 0.519 nan 8.230 nan 0.000 0.424 5 Q N 3.804 123.611 119.800 0.011 0.000 2.398 5 Q HA 0.378 4.718 4.340 -0.000 0.000 0.251 5 Q C -0.785 175.224 176.000 0.014 0.000 0.999 5 Q CA -0.353 55.457 55.803 0.012 0.000 0.874 5 Q CB 1.472 30.205 28.738 -0.008 0.000 1.215 5 Q HN 0.543 nan 8.270 nan 0.000 0.470 6 Q N 0.822 120.649 119.800 0.044 0.000 2.221 6 Q HA 0.338 4.677 4.340 -0.000 0.000 0.242 6 Q C 0.049 176.090 176.000 0.068 0.000 0.940 6 Q CA -0.522 55.326 55.803 0.075 0.000 0.896 6 Q CB 1.347 30.152 28.738 0.112 0.000 1.226 6 Q HN 0.641 nan 8.270 nan 0.000 0.463 7 S N -0.002 115.748 115.700 0.083 0.000 2.608 7 S HA 0.418 4.888 4.470 -0.000 0.000 0.261 7 S C 0.517 175.150 174.600 0.055 0.000 1.314 7 S CA -0.596 57.641 58.200 0.063 0.000 0.992 7 S CB 0.593 63.834 63.200 0.069 0.000 0.935 7 S HN 0.705 nan 8.310 nan 0.000 0.564 8 G N -0.369 108.454 108.800 0.038 0.000 2.651 8 G HA2 0.503 4.463 3.960 -0.000 0.000 0.260 8 G HA3 0.503 4.463 3.960 -0.000 0.000 0.260 8 G C 0.218 175.136 174.900 0.030 0.000 1.216 8 G CA -0.532 44.586 45.100 0.029 0.000 0.913 8 G HN 1.226 nan 8.290 nan 0.000 0.535 9 A N 0.024 122.857 122.820 0.023 0.000 2.561 9 A HA 0.401 4.721 4.320 -0.000 0.000 0.234 9 A C 0.374 177.971 177.584 0.022 0.000 1.055 9 A CA 0.359 52.411 52.037 0.024 0.000 0.756 9 A CB 0.149 19.155 19.000 0.011 0.000 0.986 9 A HN 0.542 nan 8.150 nan 0.000 0.505 10 E N 0.582 120.801 120.200 0.032 0.000 2.199 10 E HA 0.473 4.823 4.350 -0.000 0.000 0.269 10 E C -1.553 175.074 176.600 0.046 0.000 0.899 10 E CA -0.745 55.672 56.400 0.029 0.000 0.772 10 E CB 2.076 31.787 29.700 0.017 0.000 1.155 10 E HN 0.462 nan 8.360 nan 0.000 0.408 11 L N 3.764 125.016 121.223 0.048 0.000 2.343 11 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 11 L C -1.049 175.872 176.870 0.086 0.000 0.996 11 L CA -0.799 54.091 54.840 0.083 0.000 0.831 11 L CB 1.342 43.448 42.059 0.078 0.000 1.232 11 L HN 0.338 nan 8.230 nan 0.000 0.413 12 V N 1.573 121.543 119.914 0.094 0.000 3.114 12 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 12 V C -0.613 175.521 176.094 0.067 0.000 1.168 12 V CA -1.092 61.246 62.300 0.063 0.000 1.015 12 V CB 1.917 33.759 31.823 0.031 0.000 1.050 12 V HN 0.643 nan 8.190 nan 0.000 0.433 13 K N 2.095 122.520 120.400 0.042 0.000 2.118 13 K HA 0.528 4.848 4.320 -0.000 0.000 0.267 13 K C -2.698 173.912 176.600 0.018 0.000 0.991 13 K CA -1.708 54.597 56.287 0.029 0.000 0.916 13 K CB 1.451 33.961 32.500 0.018 0.000 1.041 13 K HN 0.544 nan 8.250 nan 0.000 0.455 14 P HA -0.047 nan 4.420 nan 0.000 0.268 14 P C 0.651 177.950 177.300 -0.001 0.000 1.205 14 P CA 0.562 63.666 63.100 0.007 0.000 0.771 14 P CB 0.590 32.290 31.700 0.000 0.000 0.858 15 G N 0.800 109.598 108.800 -0.003 0.000 2.241 15 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 15 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 15 G C 0.435 175.327 174.900 -0.013 0.000 0.998 15 G CA 0.244 45.338 45.100 -0.009 0.000 0.621 15 G HN 0.884 nan 8.290 nan 0.000 0.519 16 A N -0.273 122.540 122.820 -0.011 0.000 2.257 16 A HA 0.896 5.216 4.320 -0.000 0.000 0.290 16 A C 0.629 178.197 177.584 -0.027 0.000 1.201 16 A CA 0.844 52.871 52.037 -0.017 0.000 0.863 16 A CB 0.808 19.802 19.000 -0.010 0.000 1.256 16 A HN 1.068 nan 8.150 nan 0.000 0.506 17 S N -2.139 113.539 115.700 -0.036 0.000 2.607 17 S HA 0.683 5.153 4.470 -0.000 0.000 0.303 17 S C -1.020 173.542 174.600 -0.063 0.000 1.086 17 S CA -0.489 57.678 58.200 -0.055 0.000 0.995 17 S CB 1.680 64.842 63.200 -0.063 0.000 1.084 17 S HN 1.120 nan 8.310 nan 0.000 0.507 18 V N 1.382 121.240 119.914 -0.093 0.000 2.971 18 V HA 0.650 4.770 4.120 -0.000 0.000 0.309 18 V C -1.609 174.398 176.094 -0.145 0.000 1.130 18 V CA -0.701 61.537 62.300 -0.103 0.000 0.964 18 V CB 2.176 33.938 31.823 -0.101 0.000 1.029 18 V HN 0.831 nan 8.190 nan 0.000 0.427 19 K N 5.675 126.002 120.400 -0.122 0.000 2.535 19 K HA 0.624 4.944 4.320 -0.000 0.000 0.253 19 K C -1.343 175.206 176.600 -0.084 0.000 0.953 19 K CA -0.575 55.636 56.287 -0.126 0.000 0.863 19 K CB 1.210 33.650 32.500 -0.101 0.000 1.111 19 K HN 0.677 nan 8.250 nan 0.000 0.431 20 L N 2.261 123.379 121.223 -0.175 0.000 2.399 20 L HA 0.485 4.825 4.340 -0.000 0.000 0.265 20 L C 0.324 177.225 176.870 0.052 0.000 1.089 20 L CA -0.705 54.071 54.840 -0.107 0.000 0.802 20 L CB 1.572 43.474 42.059 -0.261 0.000 1.180 20 L HN 0.681 nan 8.230 nan 0.000 0.454 21 S N 0.093 115.893 115.700 0.167 0.000 2.599 21 S HA 0.631 5.101 4.470 -0.000 0.000 0.287 21 S C -1.034 173.669 174.600 0.172 0.000 1.105 21 S CA -0.803 57.472 58.200 0.126 0.000 0.899 21 S CB 2.013 65.235 63.200 0.036 0.000 1.100 21 S HN 0.754 nan 8.310 nan 0.000 0.482 22 c N 2.779 121.393 118.600 0.022 0.000 2.571 22 c HA 0.705 5.275 4.570 -0.000 0.000 0.343 22 c C -0.411 173.597 174.090 -0.136 0.000 1.082 22 c CA -0.007 56.301 56.329 -0.034 0.000 1.339 22 c CB -0.207 42.221 42.510 -0.137 0.000 1.893 22 c HN 0.963 nan 8.230 nan 0.000 0.445 23 T N 4.997 119.481 114.554 -0.117 0.000 2.799 23 T HA 0.621 4.971 4.350 -0.000 0.000 0.286 23 T C 0.388 174.976 174.700 -0.187 0.000 0.973 23 T CA -0.036 61.969 62.100 -0.158 0.000 1.035 23 T CB 1.360 70.156 68.868 -0.120 0.000 0.932 23 T HN 1.055 nan 8.240 nan 0.000 0.469 24 A N 2.888 125.506 122.820 -0.337 0.000 2.401 24 A HA 0.585 4.905 4.320 -0.000 0.000 0.259 24 A C 0.485 177.748 177.584 -0.536 0.000 1.103 24 A CA -0.418 51.205 52.037 -0.689 0.000 0.789 24 A CB 0.308 18.457 19.000 -1.417 0.000 1.035 24 A HN 0.687 nan 8.150 nan 0.000 0.491 25 S N 1.474 116.955 115.700 -0.365 0.000 2.594 25 S HA 0.569 5.039 4.470 -0.000 0.000 0.296 25 S C 0.632 175.222 174.600 -0.016 0.000 1.124 25 S CA 0.555 58.657 58.200 -0.164 0.000 1.011 25 S CB 0.730 63.892 63.200 -0.064 0.000 1.016 25 S HN 2.551 nan 8.310 nan 0.000 0.485 26 G N 3.179 111.963 108.800 -0.027 0.000 2.148 26 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.254 26 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.254 26 G C -0.152 174.872 174.900 0.206 0.000 0.981 26 G CA 0.919 46.061 45.100 0.071 0.000 0.670 26 G HN 1.763 nan 8.290 nan 0.000 0.528 27 F N -2.460 117.448 119.950 -0.070 0.000 2.926 27 F HA 0.696 5.223 4.527 -0.000 0.000 0.321 27 F C -1.157 174.607 175.800 -0.060 0.000 1.168 27 F CA -2.037 55.926 58.000 -0.062 0.000 0.890 27 F CB 0.329 39.285 39.000 -0.073 0.000 1.357 27 F HN -0.074 nan 8.300 nan 0.000 0.468 28 N N 1.544 120.224 118.700 -0.033 0.000 2.400 28 N HA 0.327 5.067 4.740 -0.000 0.000 0.288 28 N C 0.630 176.100 175.510 -0.066 0.000 1.024 28 N CA -0.458 52.502 53.050 -0.150 0.000 0.894 28 N CB 2.318 40.777 38.487 -0.047 0.000 1.173 28 N HN 0.844 nan 8.380 nan 0.000 0.487 29 I N 2.849 123.299 120.570 -0.199 0.000 2.335 29 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 29 I C 2.127 178.253 176.117 0.016 0.000 1.129 29 I CA 1.606 62.866 61.300 -0.066 0.000 1.402 29 I CB 0.053 37.977 38.000 -0.127 0.000 1.069 29 I HN 0.566 nan 8.210 nan 0.000 0.424 30 K N -0.903 119.485 120.400 -0.019 0.000 2.525 30 K HA -0.077 4.243 4.320 -0.000 0.000 0.192 30 K C 1.160 177.729 176.600 -0.051 0.000 1.029 30 K CA 0.928 57.191 56.287 -0.040 0.000 1.029 30 K CB -0.289 32.181 32.500 -0.049 0.000 0.814 30 K HN 0.215 nan 8.250 nan 0.000 0.503 31 D N 1.921 122.325 120.400 0.006 0.000 2.144 31 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 31 D C 1.040 177.253 176.300 -0.146 0.000 0.984 31 D CA 1.663 55.649 54.000 -0.023 0.000 0.834 31 D CB 0.134 40.980 40.800 0.076 0.000 0.955 31 D HN 0.578 nan 8.370 nan 0.000 0.465 32 T N -3.762 110.703 114.554 -0.148 0.000 2.812 32 T HA 0.392 4.742 4.350 -0.000 0.000 0.294 32 T C -0.295 174.269 174.700 -0.225 0.000 1.159 32 T CA -0.941 60.993 62.100 -0.277 0.000 1.008 32 T CB 0.744 69.499 68.868 -0.188 0.000 1.289 32 T HN -0.058 nan 8.240 nan 0.000 0.514 33 Y N -0.008 120.160 120.300 -0.221 0.000 2.683 33 Y HA 0.422 4.972 4.550 -0.000 0.000 0.340 33 Y C 0.437 176.221 175.900 -0.193 0.000 1.245 33 Y CA -0.389 57.582 58.100 -0.216 0.000 1.485 33 Y CB 0.598 38.919 38.460 -0.231 0.000 1.328 33 Y HN 0.374 nan 8.280 nan 0.000 0.603 34 V N 3.987 123.861 119.914 -0.065 0.000 2.487 34 V HA 0.278 4.398 4.120 -0.000 0.000 0.298 34 V C -0.291 175.631 176.094 -0.287 0.000 1.028 34 V CA -0.951 61.265 62.300 -0.140 0.000 0.860 34 V CB 1.266 33.020 31.823 -0.116 0.000 0.991 34 V HN 0.738 nan 8.190 nan 0.000 0.427 35 H N 1.994 120.940 119.070 -0.207 0.000 2.616 35 H HA 0.460 5.016 4.556 -0.000 0.000 0.353 35 H C -1.500 173.597 175.328 -0.384 0.000 1.170 35 H CA -0.532 55.416 56.048 -0.166 0.000 1.212 35 H CB 2.251 32.004 29.762 -0.014 0.000 1.653 35 H HN 0.602 nan 8.280 nan 0.000 0.537 36 W N 0.888 122.134 121.300 -0.089 0.000 2.702 36 W HA 0.479 5.138 4.660 -0.000 0.000 0.331 36 W C -0.910 175.541 176.519 -0.113 0.000 1.049 36 W CA -0.456 56.836 57.345 -0.090 0.000 1.230 36 W CB 1.733 31.124 29.460 -0.115 0.000 1.408 36 W HN 0.142 nan 8.180 nan 0.000 0.492 37 V N 3.005 123.086 119.914 0.278 0.000 2.789 37 V HA 0.468 4.588 4.120 -0.000 0.000 0.311 37 V C -0.580 175.707 176.094 0.323 0.000 1.073 37 V CA -1.542 60.915 62.300 0.262 0.000 0.921 37 V CB 1.955 33.955 31.823 0.296 0.000 1.009 37 V HN 0.414 nan 8.190 nan 0.000 0.426 38 K N 3.083 123.588 120.400 0.174 0.000 2.221 38 K HA 0.642 4.962 4.320 -0.000 0.000 0.258 38 K C -0.952 175.696 176.600 0.081 0.000 0.944 38 K CA -0.559 55.701 56.287 -0.045 0.000 0.823 38 K CB 1.891 34.339 32.500 -0.086 0.000 1.113 38 K HN 0.789 nan 8.250 nan 0.000 0.431 39 Q N 4.039 123.854 119.800 0.024 0.000 2.321 39 Q HA 0.355 4.695 4.340 -0.000 0.000 0.270 39 Q C -1.370 174.649 176.000 0.030 0.000 1.032 39 Q CA -0.784 55.086 55.803 0.111 0.000 0.784 39 Q CB 1.554 30.457 28.738 0.274 0.000 1.264 39 Q HN 0.592 nan 8.270 nan 0.000 0.448 40 R N 3.463 123.996 120.500 0.054 0.000 2.803 40 R HA 0.365 4.705 4.340 -0.000 0.000 0.276 40 R C -1.935 174.401 176.300 0.060 0.000 0.978 40 R CA -2.021 54.109 56.100 0.050 0.000 0.939 40 R CB 1.331 31.664 30.300 0.054 0.000 1.179 40 R HN 0.460 nan 8.270 nan 0.000 0.472 41 P HA -0.239 nan 4.420 nan 0.000 0.215 41 P C 0.818 178.148 177.300 0.049 0.000 1.157 41 P CA 1.283 64.415 63.100 0.054 0.000 0.874 41 P CB 0.363 32.097 31.700 0.057 0.000 0.790 42 E N -0.605 119.624 120.200 0.050 0.000 2.075 42 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 42 E C 1.862 178.491 176.600 0.047 0.000 0.969 42 E CA 1.057 57.484 56.400 0.044 0.000 0.815 42 E CB -0.073 29.652 29.700 0.042 0.000 0.776 42 E HN 0.155 nan 8.360 nan 0.000 0.457 43 Q N -0.395 119.439 119.800 0.056 0.000 2.389 43 Q HA 0.186 4.526 4.340 -0.000 0.000 0.204 43 Q C 0.921 176.966 176.000 0.075 0.000 0.944 43 Q CA 0.615 56.457 55.803 0.065 0.000 0.908 43 Q CB 0.568 29.350 28.738 0.074 0.000 1.002 43 Q HN 0.389 nan 8.270 nan 0.000 0.493 44 G N 0.159 109.002 108.800 0.072 0.000 2.512 44 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.240 44 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.240 44 G C -0.839 174.123 174.900 0.104 0.000 1.246 44 G CA -0.498 44.646 45.100 0.075 0.000 0.919 44 G HN 0.164 nan 8.290 nan 0.000 0.577 45 L N 1.118 122.410 121.223 0.115 0.000 2.289 45 L HA 0.634 4.974 4.340 -0.000 0.000 0.285 45 L C 0.243 177.236 176.870 0.204 0.000 1.049 45 L CA -0.315 54.623 54.840 0.164 0.000 0.804 45 L CB 1.440 43.593 42.059 0.157 0.000 1.195 45 L HN 0.605 nan 8.230 nan 0.000 0.428 46 E N 2.294 122.642 120.200 0.246 0.000 2.246 46 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 46 E C -1.626 175.166 176.600 0.320 0.000 0.880 46 E CA -0.727 55.859 56.400 0.311 0.000 0.762 46 E CB 2.201 32.128 29.700 0.379 0.000 1.180 46 E HN 0.413 nan 8.360 nan 0.000 0.416 47 W N 5.125 126.521 121.300 0.159 0.000 2.304 47 W HA 0.215 4.875 4.660 0.000 0.000 0.313 47 W C -0.061 176.506 176.519 0.079 0.000 1.323 47 W CA 0.079 57.492 57.345 0.113 0.000 1.223 47 W CB 0.398 29.922 29.460 0.107 0.000 1.237 47 W HN 0.653 nan 8.180 nan 0.000 0.535 48 I N 4.545 124.771 120.570 -0.574 0.000 2.556 48 I HA 0.351 4.521 4.170 -0.000 0.000 0.251 48 I C 1.447 177.022 176.117 -0.903 0.000 1.105 48 I CA 0.906 61.747 61.300 -0.765 0.000 1.436 48 I CB -0.397 37.203 38.000 -0.665 0.000 1.139 48 I HN 0.584 nan 8.210 nan 0.000 0.438 49 G N 0.714 108.695 108.800 -1.365 0.000 2.317 49 G HA2 0.444 4.404 3.960 -0.000 0.000 0.293 49 G HA3 0.444 4.404 3.960 -0.000 0.000 0.293 49 G C -1.581 172.901 174.900 -0.695 0.000 1.287 49 G CA -0.809 43.472 45.100 -1.365 0.000 0.850 49 G HN 0.263 nan 8.290 nan 0.000 0.515 50 R N -1.386 118.859 120.500 -0.426 0.000 2.799 50 R HA 0.864 5.204 4.340 -0.000 0.000 0.270 50 R C -1.634 174.518 176.300 -0.247 0.000 1.010 50 R CA -0.999 54.908 56.100 -0.322 0.000 0.916 50 R CB 2.027 32.016 30.300 -0.517 0.000 1.228 50 R HN 0.907 nan 8.270 nan 0.000 0.469 51 I N 0.653 121.141 120.570 -0.137 0.000 2.730 51 I HA 0.319 4.489 4.170 -0.000 0.000 0.298 51 I C -1.454 174.723 176.117 0.100 0.000 1.089 51 I CA -0.852 60.442 61.300 -0.011 0.000 1.041 51 I CB 2.470 40.485 38.000 0.025 0.000 1.235 51 I HN 0.757 nan 8.210 nan 0.000 0.423 52 D N 8.020 128.512 120.400 0.153 0.000 2.428 52 D HA 0.357 4.997 4.640 -0.000 0.000 0.221 52 D C -2.033 174.257 176.300 -0.017 0.000 1.123 52 D CA -2.357 51.696 54.000 0.090 0.000 0.869 52 D CB 1.688 42.552 40.800 0.107 0.000 1.032 52 D HN 0.214 nan 8.370 nan 0.000 0.506 53 P HA 0.001 nan 4.420 nan 0.000 0.230 53 P C 0.899 178.159 177.300 -0.068 0.000 1.158 53 P CA 0.492 63.570 63.100 -0.037 0.000 0.769 53 P CB 0.303 31.988 31.700 -0.025 0.000 0.807 54 A N 1.010 123.775 122.820 -0.091 0.000 1.969 54 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 54 A C 1.668 179.172 177.584 -0.133 0.000 1.169 54 A CA 2.015 53.993 52.037 -0.098 0.000 0.635 54 A CB -0.986 17.954 19.000 -0.099 0.000 0.810 54 A HN 0.364 nan 8.150 nan 0.000 0.445 55 N N -4.245 114.329 118.700 -0.211 0.000 2.118 55 N HA 0.303 5.043 4.740 -0.000 0.000 0.226 55 N C 0.836 176.050 175.510 -0.493 0.000 1.305 55 N CA 1.008 53.824 53.050 -0.389 0.000 0.890 55 N CB 0.071 38.203 38.487 -0.592 0.000 1.118 55 N HN 0.702 nan 8.380 nan 0.000 0.511 56 G N -0.674 107.962 108.800 -0.272 0.000 2.179 56 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 56 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 56 G C -0.652 174.222 174.900 -0.044 0.000 0.977 56 G CA 0.301 45.316 45.100 -0.140 0.000 0.641 56 G HN 0.311 nan 8.290 nan 0.000 0.533 57 Y N 2.030 122.363 120.300 0.055 0.000 2.511 57 Y HA 0.480 5.030 4.550 -0.000 0.000 0.332 57 Y C 1.336 177.255 175.900 0.031 0.000 1.177 57 Y CA -0.119 58.016 58.100 0.059 0.000 1.422 57 Y CB 0.665 39.172 38.460 0.080 0.000 1.271 57 Y HN 0.355 nan 8.280 nan 0.000 0.550 58 T N 1.241 115.897 114.554 0.170 0.000 2.916 58 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 58 T C -0.793 173.842 174.700 -0.108 0.000 1.055 58 T CA -1.263 60.798 62.100 -0.064 0.000 1.009 58 T CB 2.327 71.095 68.868 -0.167 0.000 1.118 58 T HN 0.290 nan 8.240 nan 0.000 0.497 59 K N 1.126 121.359 120.400 -0.278 0.000 2.426 59 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 59 K C -1.681 174.675 176.600 -0.405 0.000 0.941 59 K CA -0.617 55.599 56.287 -0.117 0.000 0.808 59 K CB 2.337 34.919 32.500 0.138 0.000 1.265 59 K HN 0.782 nan 8.250 nan 0.000 0.432 60 Y N -0.414 119.947 120.300 0.102 0.000 2.524 60 Y HA 0.158 4.708 4.550 -0.000 0.000 0.347 60 Y C 0.181 176.192 175.900 0.186 0.000 1.005 60 Y CA -0.961 57.135 58.100 -0.007 0.000 1.025 60 Y CB 1.562 40.039 38.460 0.027 0.000 1.275 60 Y HN 0.503 nan 8.280 nan 0.000 0.460 61 D N 3.459 124.077 120.400 0.363 0.000 2.425 61 D HA 0.068 4.708 4.640 -0.000 0.000 0.247 61 D C -1.783 174.732 176.300 0.359 0.000 1.147 61 D CA -1.354 52.939 54.000 0.489 0.000 0.879 61 D CB 1.671 42.832 40.800 0.602 0.000 1.179 61 D HN 0.268 nan 8.370 nan 0.000 0.456 62 P HA -0.169 nan 4.420 nan 0.000 0.217 62 P C 0.961 178.302 177.300 0.069 0.000 1.148 62 P CA 1.437 64.624 63.100 0.145 0.000 0.834 62 P CB 0.232 31.998 31.700 0.110 0.000 0.783 63 K N -1.952 118.467 120.400 0.033 0.000 2.211 63 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 63 K C 1.187 177.553 176.600 -0.389 0.000 1.047 63 K CA 1.225 57.387 56.287 -0.208 0.000 0.935 63 K CB -0.385 31.907 32.500 -0.347 0.000 0.728 63 K HN 0.235 nan 8.250 nan 0.000 0.452 64 F N 0.110 120.087 119.950 0.045 0.000 2.706 64 F HA 0.147 4.674 4.527 -0.000 0.000 0.308 64 F C 0.589 176.330 175.800 -0.098 0.000 1.095 64 F CA -0.713 57.286 58.000 -0.000 0.000 1.244 64 F CB 0.217 39.237 39.000 0.034 0.000 1.063 64 F HN -0.143 nan 8.300 nan 0.000 0.582 65 Q N 0.697 120.522 119.800 0.042 0.000 2.286 65 Q HA 0.363 4.703 4.340 -0.000 0.000 0.290 65 Q C 1.272 177.198 176.000 -0.123 0.000 1.049 65 Q CA 1.458 57.188 55.803 -0.122 0.000 0.923 65 Q CB 0.505 29.224 28.738 -0.031 0.000 1.183 65 Q HN 0.536 nan 8.270 nan 0.000 0.383 66 G N 3.473 112.156 108.800 -0.194 0.000 2.268 66 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.240 66 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.240 66 G C 0.859 175.698 174.900 -0.101 0.000 1.010 66 G CA 0.585 45.609 45.100 -0.126 0.000 0.618 66 G HN 0.640 nan 8.290 nan 0.000 0.516 67 K N 0.770 121.123 120.400 -0.078 0.000 2.172 67 K HA 0.652 4.971 4.320 -0.000 0.000 0.203 67 K C 1.427 177.989 176.600 -0.064 0.000 1.040 67 K CA 0.976 57.241 56.287 -0.036 0.000 0.974 67 K CB 0.105 32.630 32.500 0.042 0.000 0.857 67 K HN 0.761 nan 8.250 nan 0.000 0.464 68 A N 1.173 123.948 122.820 -0.074 0.000 2.301 68 A HA 0.424 4.744 4.320 -0.000 0.000 0.298 68 A C -0.929 176.534 177.584 -0.201 0.000 1.185 68 A CA -0.332 51.638 52.037 -0.112 0.000 0.830 68 A CB 1.031 20.011 19.000 -0.033 0.000 1.112 68 A HN 0.275 nan 8.150 nan 0.000 0.508 69 T N 3.284 117.775 114.554 -0.105 0.000 2.847 69 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 69 T C -0.359 174.375 174.700 0.057 0.000 0.998 69 T CA 0.021 62.121 62.100 -0.001 0.000 0.967 69 T CB 0.516 69.358 68.868 -0.043 0.000 0.954 69 T HN 0.467 nan 8.240 nan 0.000 0.441 70 I N 3.748 124.451 120.570 0.222 0.000 2.385 70 I HA 0.553 4.723 4.170 -0.000 0.000 0.294 70 I C 0.773 176.975 176.117 0.142 0.000 0.988 70 I CA -0.424 60.948 61.300 0.119 0.000 1.265 70 I CB 1.563 39.626 38.000 0.106 0.000 1.388 70 I HN 0.705 nan 8.210 nan 0.000 0.480 71 T N 2.265 116.922 114.554 0.171 0.000 2.812 71 T HA 0.927 5.277 4.350 -0.000 0.000 0.294 71 T C -0.839 174.019 174.700 0.264 0.000 1.159 71 T CA -0.956 61.251 62.100 0.179 0.000 1.008 71 T CB 2.184 71.129 68.868 0.129 0.000 1.289 71 T HN 0.765 nan 8.240 nan 0.000 0.514 72 A N 0.374 123.324 122.820 0.216 0.000 2.594 72 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 72 A C -1.997 175.688 177.584 0.168 0.000 1.071 72 A CA -0.688 51.463 52.037 0.191 0.000 0.685 72 A CB 1.960 21.008 19.000 0.080 0.000 1.285 72 A HN 0.866 nan 8.150 nan 0.000 0.405 73 D N 0.998 121.496 120.400 0.163 0.000 2.473 73 D HA 0.393 5.033 4.640 -0.000 0.000 0.253 73 D C 1.245 177.567 176.300 0.037 0.000 1.233 73 D CA 0.441 54.511 54.000 0.116 0.000 0.908 73 D CB 1.525 42.443 40.800 0.196 0.000 1.170 73 D HN 0.550 nan 8.370 nan 0.000 0.558 74 T N 0.070 114.627 114.554 0.004 0.000 2.915 74 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 74 T C 1.707 176.389 174.700 -0.029 0.000 1.071 74 T CA 1.083 63.167 62.100 -0.027 0.000 1.132 74 T CB -0.047 68.802 68.868 -0.031 0.000 0.878 74 T HN 0.174 nan 8.240 nan 0.000 0.479 75 S N 2.330 118.023 115.700 -0.011 0.000 2.370 75 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 75 S C 2.306 176.896 174.600 -0.018 0.000 1.033 75 S CA 1.540 59.733 58.200 -0.012 0.000 1.011 75 S CB -0.455 62.745 63.200 -0.000 0.000 0.852 75 S HN 0.871 nan 8.310 nan 0.000 0.457 76 S N 0.537 116.235 115.700 -0.004 0.000 2.556 76 S HA 0.218 4.688 4.470 -0.000 0.000 0.216 76 S C 0.432 174.993 174.600 -0.064 0.000 0.970 76 S CA -0.230 57.961 58.200 -0.014 0.000 0.912 76 S CB -0.230 62.992 63.200 0.037 0.000 0.790 76 S HN 0.324 nan 8.310 nan 0.000 0.504 77 N N 1.458 120.106 118.700 -0.085 0.000 2.727 77 N HA -0.117 4.623 4.740 -0.000 0.000 0.249 77 N C -1.148 174.251 175.510 -0.186 0.000 1.048 77 N CA 1.262 54.220 53.050 -0.153 0.000 0.714 77 N CB -1.599 36.764 38.487 -0.207 0.000 0.959 77 N HN 0.600 nan 8.380 nan 0.000 0.544 78 T N -0.346 114.108 114.554 -0.166 0.000 2.861 78 T HA 0.754 5.104 4.350 -0.000 0.000 0.287 78 T C -0.031 174.464 174.700 -0.342 0.000 1.003 78 T CA -0.204 61.717 62.100 -0.299 0.000 0.977 78 T CB 2.167 70.798 68.868 -0.395 0.000 0.996 78 T HN 0.323 nan 8.240 nan 0.000 0.448 79 A N 2.439 125.065 122.820 -0.323 0.000 2.306 79 A HA 0.872 5.192 4.320 -0.000 0.000 0.330 79 A C -1.561 175.905 177.584 -0.197 0.000 1.146 79 A CA -0.614 51.347 52.037 -0.126 0.000 0.827 79 A CB 0.629 19.657 19.000 0.047 0.000 1.178 79 A HN 0.810 nan 8.150 nan 0.000 0.490 80 Y N -0.163 120.305 120.300 0.280 0.000 2.512 80 Y HA 0.596 5.146 4.550 -0.000 0.000 0.348 80 Y C -0.534 175.252 175.900 -0.190 0.000 0.990 80 Y CA -0.852 57.309 58.100 0.102 0.000 1.033 80 Y CB 2.203 40.658 38.460 -0.007 0.000 1.259 80 Y HN 0.582 nan 8.280 nan 0.000 0.461 81 L N 3.048 123.939 121.223 -0.554 0.000 2.343 81 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 81 L C -0.965 175.601 176.870 -0.507 0.000 0.996 81 L CA -0.488 53.816 54.840 -0.893 0.000 0.831 81 L CB 1.646 42.575 42.059 -1.883 0.000 1.232 81 L HN 0.740 nan 8.230 nan 0.000 0.413 82 Q N 4.661 124.272 119.800 -0.315 0.000 2.307 82 Q HA 0.630 4.970 4.340 -0.000 0.000 0.262 82 Q C -1.733 174.130 176.000 -0.228 0.000 0.961 82 Q CA -0.577 55.084 55.803 -0.237 0.000 0.882 82 Q CB 1.338 29.982 28.738 -0.157 0.000 1.264 82 Q HN 0.771 nan 8.270 nan 0.000 0.446 83 L N 3.176 124.266 121.223 -0.223 0.000 2.305 83 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 83 L C -0.136 176.670 176.870 -0.107 0.000 1.013 83 L CA -0.629 54.112 54.840 -0.166 0.000 0.819 83 L CB 1.771 43.707 42.059 -0.205 0.000 1.227 83 L HN 0.702 nan 8.230 nan 0.000 0.417 84 S N 0.928 116.583 115.700 -0.075 0.000 2.722 84 S HA 0.450 4.920 4.470 -0.000 0.000 0.292 84 S C 0.438 175.017 174.600 -0.035 0.000 1.135 84 S CA -0.340 57.826 58.200 -0.057 0.000 1.003 84 S CB 1.676 64.841 63.200 -0.059 0.000 1.067 84 S HN 0.698 nan 8.310 nan 0.000 0.546 85 S N 0.203 115.885 115.700 -0.029 0.000 3.524 85 S HA -0.144 4.326 4.470 -0.000 0.000 0.377 85 S C -0.019 174.577 174.600 -0.006 0.000 0.949 85 S CA -0.036 58.154 58.200 -0.018 0.000 1.264 85 S CB -2.051 61.138 63.200 -0.019 0.000 0.918 85 S HN 0.660 nan 8.310 nan 0.000 0.517 86 L N 2.604 123.824 121.223 -0.005 0.000 2.499 86 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 86 L C 1.227 178.109 176.870 0.020 0.000 1.195 86 L CA 0.848 55.695 54.840 0.011 0.000 0.882 86 L CB 0.438 42.503 42.059 0.009 0.000 1.133 86 L HN 0.673 nan 8.230 nan 0.000 0.483 87 T N -2.017 112.559 114.554 0.036 0.000 2.858 87 T HA 0.259 4.609 4.350 -0.000 0.000 0.285 87 T C 1.019 175.749 174.700 0.051 0.000 1.052 87 T CA -0.134 61.986 62.100 0.033 0.000 1.009 87 T CB 1.558 70.442 68.868 0.026 0.000 1.241 87 T HN 0.548 nan 8.240 nan 0.000 0.542 88 S N -0.303 115.421 115.700 0.040 0.000 2.419 88 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 88 S C 1.406 176.046 174.600 0.068 0.000 1.016 88 S CA 1.097 59.327 58.200 0.049 0.000 0.974 88 S CB -0.845 62.372 63.200 0.028 0.000 0.786 88 S HN 0.786 nan 8.310 nan 0.000 0.492 89 E N 1.034 121.273 120.200 0.066 0.000 2.338 89 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 89 E C 0.763 177.444 176.600 0.134 0.000 1.007 89 E CA 0.873 57.323 56.400 0.083 0.000 0.849 89 E CB -0.131 29.606 29.700 0.062 0.000 0.774 89 E HN 0.632 nan 8.360 nan 0.000 0.506 90 D N 0.524 121.017 120.400 0.154 0.000 2.349 90 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 90 D C 0.109 176.571 176.300 0.270 0.000 1.016 90 D CA 0.414 54.560 54.000 0.244 0.000 0.870 90 D CB 0.208 41.123 40.800 0.192 0.000 0.917 90 D HN -0.064 nan 8.370 nan 0.000 0.524 91 T N 1.679 116.340 114.554 0.179 0.000 2.761 91 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 91 T C 0.205 174.979 174.700 0.123 0.000 0.931 91 T CA 0.044 62.243 62.100 0.164 0.000 1.164 91 T CB 0.533 69.480 68.868 0.132 0.000 0.876 91 T HN 0.139 nan 8.240 nan 0.000 0.534 92 A N 3.390 126.274 122.820 0.107 0.000 2.515 92 A HA 0.657 4.977 4.320 -0.000 0.000 0.292 92 A C -1.279 176.225 177.584 -0.133 0.000 1.065 92 A CA -0.787 51.201 52.037 -0.082 0.000 0.641 92 A CB 0.875 19.689 19.000 -0.310 0.000 1.306 92 A HN 0.518 nan 8.150 nan 0.000 0.441 93 V N 0.665 120.445 119.914 -0.222 0.000 2.427 93 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 93 V C -1.250 174.580 176.094 -0.440 0.000 1.034 93 V CA -0.189 61.975 62.300 -0.226 0.000 0.893 93 V CB 0.900 32.624 31.823 -0.165 0.000 0.982 93 V HN 0.669 nan 8.190 nan 0.000 0.452 94 Y N 3.770 123.966 120.300 -0.174 0.000 2.335 94 Y HA 0.642 5.191 4.550 -0.000 0.000 0.338 94 Y C -0.487 175.368 175.900 -0.074 0.000 0.977 94 Y CA -0.615 57.488 58.100 0.005 0.000 1.114 94 Y CB 1.522 40.048 38.460 0.110 0.000 1.182 94 Y HN 0.536 nan 8.280 nan 0.000 0.463 95 Y N 1.694 122.247 120.300 0.423 0.000 2.429 95 Y HA 0.538 5.088 4.550 -0.000 0.000 0.342 95 Y C 0.185 176.009 175.900 -0.127 0.000 1.004 95 Y CA -1.425 56.814 58.100 0.231 0.000 1.075 95 Y CB 1.241 39.921 38.460 0.367 0.000 1.214 95 Y HN 0.699 nan 8.280 nan 0.000 0.455 96 c N 1.170 119.520 118.600 -0.416 0.000 2.370 96 c HA 0.971 5.541 4.570 -0.000 0.000 0.354 96 c C -0.319 173.469 174.090 -0.504 0.000 1.218 96 c CA -0.966 54.824 56.329 -0.898 0.000 2.154 96 c CB 0.237 42.002 42.510 -1.242 0.000 2.391 96 c HN 0.604 nan 8.230 nan 0.000 0.540 97 V N 2.865 122.462 119.914 -0.527 0.000 2.888 97 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 97 V C -0.398 175.543 176.094 -0.254 0.000 1.114 97 V CA -0.606 61.352 62.300 -0.570 0.000 0.940 97 V CB 1.899 33.099 31.823 -1.039 0.000 1.021 97 V HN 1.150 nan 8.190 nan 0.000 0.426 98 R N 3.192 123.580 120.500 -0.186 0.000 2.774 98 R HA 0.777 5.117 4.340 -0.000 0.000 0.272 98 R C -3.199 173.049 176.300 -0.087 0.000 1.000 98 R CA -1.846 54.218 56.100 -0.060 0.000 0.906 98 R CB 2.348 32.602 30.300 -0.076 0.000 1.227 98 R HN 0.439 nan 8.270 nan 0.000 0.468 99 P HA 0.047 nan 4.420 nan 0.000 0.276 99 P C -0.290 176.875 177.300 -0.225 0.000 1.252 99 P CA -0.650 62.373 63.100 -0.129 0.000 0.802 99 P CB 0.986 32.665 31.700 -0.036 0.000 1.035 100 L N 1.397 122.389 121.223 -0.384 0.000 2.115 100 L HA 0.026 4.366 4.340 -0.000 0.000 0.200 100 L C 1.758 178.372 176.870 -0.426 0.000 1.094 100 L CA 2.091 56.591 54.840 -0.566 0.000 0.769 100 L CB -1.282 40.259 42.059 -0.864 0.000 0.931 100 L HN 0.269 nan 8.230 nan 0.000 0.455 101 Y N -1.619 118.655 120.300 -0.043 0.000 2.697 101 Y HA 0.271 4.821 4.550 -0.000 0.000 0.268 101 Y C 0.560 176.505 175.900 0.075 0.000 1.092 101 Y CA -0.657 57.453 58.100 0.016 0.000 1.304 101 Y CB -0.821 37.649 38.460 0.016 0.000 1.446 101 Y HN 0.071 nan 8.280 nan 0.000 0.491 102 D N 0.638 121.183 120.400 0.241 0.000 2.520 102 D HA -0.142 4.498 4.640 -0.000 0.000 0.243 102 D C 0.702 177.151 176.300 0.249 0.000 1.160 102 D CA 0.477 54.617 54.000 0.234 0.000 0.877 102 D CB 0.320 41.230 40.800 0.182 0.000 1.150 102 D HN 0.123 nan 8.370 nan 0.000 0.494 103 Y N 3.205 123.519 120.300 0.025 0.000 2.228 103 Y HA -0.258 4.292 4.550 -0.000 0.000 0.285 103 Y C 1.296 177.124 175.900 -0.120 0.000 1.178 103 Y CA 1.406 59.413 58.100 -0.156 0.000 1.202 103 Y CB -0.400 37.795 38.460 -0.440 0.000 0.974 103 Y HN 0.586 nan 8.280 nan 0.000 0.527 104 Y N -1.600 118.888 120.300 0.313 0.000 2.458 104 Y HA 0.472 5.022 4.550 -0.000 0.000 0.256 104 Y C 1.287 177.231 175.900 0.072 0.000 1.159 104 Y CA -0.216 58.011 58.100 0.213 0.000 1.261 104 Y CB -0.325 38.214 38.460 0.131 0.000 1.119 104 Y HN -0.064 nan 8.280 nan 0.000 0.524 105 A N 0.506 123.422 122.820 0.161 0.000 2.249 105 A HA 0.586 4.905 4.320 -0.000 0.000 0.281 105 A C 0.245 177.793 177.584 -0.060 0.000 1.127 105 A CA -0.234 51.826 52.037 0.038 0.000 0.833 105 A CB 0.355 19.370 19.000 0.024 0.000 1.140 105 A HN 0.170 nan 8.150 nan 0.000 0.502 106 M N 1.219 120.772 119.600 -0.078 0.000 2.720 106 M HA 0.204 4.684 4.480 -0.000 0.000 0.250 106 M C -1.054 175.266 176.300 0.034 0.000 1.280 106 M CA -0.190 55.035 55.300 -0.123 0.000 0.579 106 M CB 0.511 33.048 32.600 -0.105 0.000 1.469 106 M HN 0.729 nan 8.290 nan 0.000 0.416 107 D N 0.142 120.492 120.400 -0.083 0.000 2.394 107 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 107 D C -0.220 176.052 176.300 -0.047 0.000 0.990 107 D CA 1.107 55.030 54.000 -0.128 0.000 0.902 107 D CB 0.689 41.238 40.800 -0.420 0.000 1.038 107 D HN 0.247 nan 8.370 nan 0.000 0.499 108 Y N -0.265 120.046 120.300 0.018 0.000 2.331 108 Y HA 0.334 4.884 4.550 -0.000 0.000 0.338 108 Y C -0.497 175.405 175.900 0.002 0.000 0.992 108 Y CA -1.174 56.949 58.100 0.038 0.000 1.121 108 Y CB 0.836 39.218 38.460 -0.129 0.000 1.184 108 Y HN -0.210 nan 8.280 nan 0.000 0.469 109 W N 1.280 122.640 121.300 0.100 0.000 2.736 109 W HA 0.676 5.336 4.660 -0.000 0.000 0.335 109 W C 0.446 177.007 176.519 0.070 0.000 1.059 109 W CA -1.288 56.082 57.345 0.042 0.000 1.226 109 W CB 1.502 30.940 29.460 -0.036 0.000 1.416 109 W HN 0.708 nan 8.180 nan 0.000 0.505 110 G N 1.498 110.459 108.800 0.268 0.000 2.653 110 G HA2 0.154 4.114 3.960 -0.000 0.000 0.265 110 G HA3 0.154 4.114 3.960 -0.000 0.000 0.265 110 G C 0.752 175.859 174.900 0.345 0.000 1.237 110 G CA -0.332 44.901 45.100 0.221 0.000 0.946 110 G HN 0.550 nan 8.290 nan 0.000 0.522 111 Q N -0.262 119.679 119.800 0.235 0.000 2.435 111 Q HA 0.216 4.556 4.340 -0.000 0.000 0.207 111 Q C 0.824 176.979 176.000 0.260 0.000 0.956 111 Q CA 1.021 56.963 55.803 0.232 0.000 0.917 111 Q CB -0.286 28.530 28.738 0.130 0.000 0.997 111 Q HN 1.834 nan 8.270 nan 0.000 0.497 112 G N 0.254 109.152 108.800 0.163 0.000 2.788 112 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 112 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 112 G C -0.935 173.916 174.900 -0.082 0.000 1.147 112 G CA -0.275 44.669 45.100 -0.259 0.000 0.755 112 G HN 0.177 nan 8.290 nan 0.000 0.634 113 T N 1.384 115.901 114.554 -0.062 0.000 2.809 113 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 113 T C 0.370 175.118 174.700 0.080 0.000 0.992 113 T CA 0.156 62.288 62.100 0.053 0.000 0.957 113 T CB 1.612 70.556 68.868 0.126 0.000 0.942 113 T HN 1.071 nan 8.240 nan 0.000 0.439 114 S N 2.716 118.451 115.700 0.058 0.000 2.523 114 S HA 0.496 4.966 4.470 -0.000 0.000 0.275 114 S C -0.206 174.466 174.600 0.120 0.000 1.281 114 S CA -0.507 57.741 58.200 0.079 0.000 1.050 114 S CB 0.133 63.360 63.200 0.045 0.000 0.937 114 S HN 0.490 nan 8.310 nan 0.000 0.492 115 V N 5.343 125.368 119.914 0.186 0.000 2.444 115 V HA 0.440 4.560 4.120 -0.000 0.000 0.294 115 V C -0.126 176.065 176.094 0.162 0.000 1.022 115 V CA -0.680 61.722 62.300 0.169 0.000 0.850 115 V CB 1.967 33.914 31.823 0.206 0.000 0.992 115 V HN 0.917 nan 8.190 nan 0.000 0.426 116 T N 4.436 119.070 114.554 0.134 0.000 2.772 116 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 116 T C -0.299 174.495 174.700 0.157 0.000 0.994 116 T CA -0.354 61.842 62.100 0.159 0.000 0.951 116 T CB 1.434 70.407 68.868 0.176 0.000 0.933 116 T HN 0.328 nan 8.240 nan 0.000 0.447 117 V N 3.455 123.455 119.914 0.144 0.000 2.383 117 V HA 0.749 4.869 4.120 -0.000 0.000 0.275 117 V C 0.211 176.370 176.094 0.109 0.000 1.036 117 V CA -0.314 62.053 62.300 0.111 0.000 0.889 117 V CB 1.170 33.044 31.823 0.085 0.000 0.985 117 V HN 0.925 nan 8.190 nan 0.000 0.459 118 S N 2.951 118.710 115.700 0.099 0.000 2.543 118 S HA 0.368 4.838 4.470 -0.000 0.000 0.274 118 S C 0.401 174.981 174.600 -0.033 0.000 1.149 118 S CA -0.311 57.908 58.200 0.032 0.000 0.866 118 S CB 2.237 65.494 63.200 0.095 0.000 1.111 118 S HN 0.576 nan 8.310 nan 0.000 0.457 119 S N 1.778 117.409 115.700 -0.115 0.000 2.575 119 S HA 0.365 4.835 4.470 -0.000 0.000 0.215 119 S C 0.832 175.295 174.600 -0.228 0.000 0.966 119 S CA 0.254 58.381 58.200 -0.122 0.000 0.911 119 S CB -0.028 63.115 63.200 -0.095 0.000 0.780 119 S HN 0.980 nan 8.310 nan 0.000 0.514 120 A N 2.230 124.759 122.820 -0.485 0.000 2.498 120 A HA 0.246 4.566 4.320 -0.000 0.000 0.239 120 A C 0.403 177.691 177.584 -0.493 0.000 1.068 120 A CA 0.208 51.795 52.037 -0.750 0.000 0.766 120 A CB 0.225 18.232 19.000 -1.655 0.000 1.003 120 A HN 0.329 nan 8.150 nan 0.000 0.497 121 K N 0.817 121.087 120.400 -0.216 0.000 2.087 121 K HA 0.334 4.654 4.320 -0.000 0.000 0.255 121 K C -0.063 176.679 176.600 0.236 0.000 0.988 121 K CA -0.331 55.974 56.287 0.030 0.000 0.915 121 K CB 0.903 33.418 32.500 0.025 0.000 1.043 121 K HN 0.705 nan 8.250 nan 0.000 0.457 122 T N 2.267 117.014 114.554 0.322 0.000 2.871 122 T HA 0.042 4.392 4.350 -0.000 0.000 0.296 122 T C -0.300 174.565 174.700 0.276 0.000 0.998 122 T CA 0.417 62.739 62.100 0.371 0.000 1.162 122 T CB 0.114 69.127 68.868 0.242 0.000 0.947 122 T HN 0.439 nan 8.240 nan 0.000 0.536 123 T N 2.758 117.501 114.554 0.314 0.000 3.011 123 T HA 0.586 4.936 4.350 -0.000 0.000 0.303 123 T C 0.021 174.788 174.700 0.112 0.000 0.997 123 T CA -0.749 61.463 62.100 0.186 0.000 1.007 123 T CB 1.452 70.408 68.868 0.147 0.000 1.017 123 T HN 0.737 nan 8.240 nan 0.000 0.443 124 A N 5.163 128.028 122.820 0.075 0.000 2.462 124 A HA 0.628 4.948 4.320 -0.000 0.000 0.243 124 A C -2.089 175.456 177.584 -0.064 0.000 1.076 124 A CA -1.120 50.908 52.037 -0.014 0.000 0.773 124 A CB -0.286 18.738 19.000 0.040 0.000 1.010 124 A HN 0.535 nan 8.150 nan 0.000 0.493 125 P HA 0.209 nan 4.420 nan 0.000 0.274 125 P C -0.564 176.663 177.300 -0.121 0.000 1.231 125 P CA -0.214 62.839 63.100 -0.078 0.000 0.790 125 P CB 0.885 32.471 31.700 -0.190 0.000 0.951 126 S N 0.481 116.090 115.700 -0.152 0.000 2.499 126 S HA 0.378 4.848 4.470 -0.000 0.000 0.279 126 S C 0.034 174.287 174.600 -0.578 0.000 1.219 126 S CA -0.594 57.395 58.200 -0.352 0.000 1.062 126 S CB 0.652 63.645 63.200 -0.346 0.000 0.978 126 S HN 0.217 nan 8.310 nan 0.000 0.489 127 V N 4.197 123.750 119.914 -0.601 0.000 2.409 127 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 127 V C -1.442 174.376 176.094 -0.460 0.000 1.020 127 V CA -0.694 61.332 62.300 -0.456 0.000 0.848 127 V CB 0.681 32.357 31.823 -0.245 0.000 0.990 127 V HN 0.793 nan 8.190 nan 0.000 0.430 128 Y N 5.843 126.147 120.300 0.006 0.000 2.376 128 Y HA 0.598 5.148 4.550 -0.000 0.000 0.340 128 Y C -2.290 173.629 175.900 0.032 0.000 0.965 128 Y CA -3.261 54.853 58.100 0.022 0.000 1.078 128 Y CB 2.020 40.498 38.460 0.030 0.000 1.193 128 Y HN 0.419 nan 8.280 nan 0.000 0.452 129 P HA 0.319 nan 4.420 nan 0.000 0.282 129 P C -0.984 176.408 177.300 0.153 0.000 1.249 129 P CA -0.288 62.909 63.100 0.161 0.000 0.806 129 P CB 1.566 33.355 31.700 0.149 0.000 0.984 130 L N 1.968 123.274 121.223 0.138 0.000 2.366 130 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 130 L C 0.441 177.331 176.870 0.033 0.000 1.010 130 L CA -0.789 54.105 54.840 0.091 0.000 0.879 130 L CB 1.332 43.449 42.059 0.096 0.000 1.228 130 L HN 0.355 nan 8.230 nan 0.000 0.439 131 A N 4.381 127.229 122.820 0.047 0.000 2.293 131 A HA 0.877 5.197 4.320 -0.000 0.000 0.302 131 A C -2.357 175.249 177.584 0.036 0.000 1.119 131 A CA -1.378 50.676 52.037 0.029 0.000 0.823 131 A CB 0.380 19.491 19.000 0.186 0.000 1.097 131 A HN 0.390 nan 8.150 nan 0.000 0.491 132 P HA 0.277 nan 4.420 nan 0.000 0.271 132 P C -0.228 177.118 177.300 0.076 0.000 1.244 132 P CA -0.372 62.757 63.100 0.048 0.000 0.793 132 P CB 0.274 32.017 31.700 0.071 0.000 0.984 133 V N 0.080 120.027 119.914 0.054 0.000 3.264 133 V HA 0.054 4.174 4.120 -0.000 0.000 0.304 133 V C 0.908 177.038 176.094 0.060 0.000 1.086 133 V CA -0.253 62.077 62.300 0.050 0.000 1.090 133 V CB 0.303 32.145 31.823 0.032 0.000 1.112 133 V HN 0.710 nan 8.190 nan 0.000 0.472 138 T N 1.234 115.809 114.554 0.034 0.000 2.837 138 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 138 T C 1.033 175.753 174.700 0.033 0.000 0.984 138 T CA 0.482 62.608 62.100 0.043 0.000 1.049 138 T CB 0.514 69.416 68.868 0.057 0.000 0.947 138 T HN 1.026 nan 8.240 nan 0.000 0.472 139 G N 1.707 110.526 108.800 0.033 0.000 2.714 139 G HA2 0.292 4.252 3.960 -0.000 0.000 0.197 139 G HA3 0.292 4.252 3.960 -0.000 0.000 0.197 139 G C 1.328 176.244 174.900 0.026 0.000 1.449 139 G CA 0.216 45.331 45.100 0.025 0.000 1.065 139 G HN 0.809 nan 8.290 nan 0.000 0.575 140 S N -1.673 114.040 115.700 0.021 0.000 2.458 140 S HA 0.243 4.713 4.470 -0.000 0.000 0.223 140 S C 1.016 175.629 174.600 0.022 0.000 1.019 140 S CA 0.568 58.780 58.200 0.020 0.000 0.937 140 S CB 0.074 63.282 63.200 0.014 0.000 0.788 140 S HN 0.302 nan 8.310 nan 0.000 0.511 141 S N 0.052 115.764 115.700 0.020 0.000 2.600 141 S HA 0.768 5.238 4.470 -0.000 0.000 0.300 141 S C -1.201 173.411 174.600 0.020 0.000 1.087 141 S CA -0.624 57.586 58.200 0.015 0.000 0.965 141 S CB 2.116 65.317 63.200 0.001 0.000 1.089 141 S HN 0.303 nan 8.310 nan 0.000 0.496 142 V N 1.651 121.571 119.914 0.009 0.000 2.876 142 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 142 V C -1.082 174.959 176.094 -0.088 0.000 1.085 142 V CA -0.154 62.144 62.300 -0.004 0.000 0.945 142 V CB 2.297 34.165 31.823 0.074 0.000 1.017 142 V HN 0.915 nan 8.190 nan 0.000 0.428 143 T N 7.503 121.991 114.554 -0.111 0.000 2.792 143 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 143 T C -0.519 174.043 174.700 -0.230 0.000 0.990 143 T CA -0.240 61.767 62.100 -0.156 0.000 0.960 143 T CB 1.025 69.850 68.868 -0.071 0.000 0.939 143 T HN 0.547 nan 8.240 nan 0.000 0.439 144 L N 1.659 122.679 121.223 -0.339 0.000 2.304 144 L HA 0.978 5.317 4.340 -0.000 0.000 0.268 144 L C 0.680 177.453 176.870 -0.162 0.000 1.010 144 L CA -1.074 53.556 54.840 -0.350 0.000 0.813 144 L CB 1.798 43.502 42.059 -0.591 0.000 1.315 144 L HN 0.775 nan 8.230 nan 0.000 0.445 145 G N -1.034 107.791 108.800 0.042 0.000 2.708 145 G HA2 0.555 4.515 3.960 -0.000 0.000 0.289 145 G HA3 0.555 4.515 3.960 -0.000 0.000 0.289 145 G C -2.262 172.888 174.900 0.416 0.000 1.416 145 G CA -0.360 44.896 45.100 0.260 0.000 0.829 145 G HN 0.626 nan 8.290 nan 0.000 0.480 146 c N 0.314 119.133 118.600 0.365 0.000 2.551 146 c HA 0.726 5.296 4.570 -0.000 0.000 0.332 146 c C -1.204 172.972 174.090 0.143 0.000 1.139 146 c CA -0.684 55.749 56.329 0.173 0.000 1.328 146 c CB 0.479 42.947 42.510 -0.070 0.000 1.903 146 c HN 0.817 nan 8.230 nan 0.000 0.459 147 L N 6.830 128.132 121.223 0.132 0.000 2.305 147 L HA 0.752 5.092 4.340 -0.000 0.000 0.284 147 L C -0.770 176.145 176.870 0.075 0.000 1.013 147 L CA 0.022 54.951 54.840 0.148 0.000 0.819 147 L CB 1.615 43.812 42.059 0.229 0.000 1.227 147 L HN 0.504 nan 8.230 nan 0.000 0.417 148 V N 5.667 125.622 119.914 0.068 0.000 2.313 148 V HA 0.472 4.592 4.120 -0.000 0.000 0.278 148 V C 0.061 176.245 176.094 0.150 0.000 1.017 148 V CA -0.687 61.626 62.300 0.022 0.000 0.823 148 V CB 0.829 32.636 31.823 -0.026 0.000 1.010 148 V HN 0.657 nan 8.190 nan 0.000 0.443 149 K N 2.729 123.185 120.400 0.095 0.000 2.221 149 K HA 0.638 4.958 4.320 -0.000 0.000 0.258 149 K C 0.743 177.430 176.600 0.145 0.000 0.944 149 K CA -0.149 56.227 56.287 0.148 0.000 0.823 149 K CB 1.887 34.492 32.500 0.174 0.000 1.113 149 K HN 0.953 nan 8.250 nan 0.000 0.431 150 G N 2.860 111.727 108.800 0.112 0.000 2.326 150 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.286 150 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.286 150 G C -0.676 174.281 174.900 0.095 0.000 1.096 150 G CA 0.586 45.719 45.100 0.055 0.000 1.003 150 G HN 0.628 nan 8.290 nan 0.000 0.503 151 Y N -1.888 118.427 120.300 0.026 0.000 2.549 151 Y HA 0.887 5.437 4.550 -0.000 0.000 0.339 151 Y C -0.464 175.572 175.900 0.227 0.000 1.053 151 Y CA -2.866 55.209 58.100 -0.042 0.000 1.105 151 Y CB 1.648 39.898 38.460 -0.350 0.000 1.258 151 Y HN 0.501 nan 8.280 nan 0.000 0.478 152 F N 3.507 123.561 119.950 0.175 0.000 2.635 152 F HA 0.645 5.172 4.527 -0.000 0.000 0.314 152 F C -3.068 172.976 175.800 0.406 0.000 1.119 152 F CA -2.180 55.991 58.000 0.285 0.000 1.000 152 F CB 2.367 41.461 39.000 0.157 0.000 1.278 152 F HN 0.436 nan 8.300 nan 0.000 0.446 153 P HA 0.275 nan 4.420 nan 0.000 0.297 153 P C -1.113 176.134 177.300 -0.088 0.000 1.307 153 P CA -0.293 62.284 63.100 -0.872 0.000 0.773 153 P CB 1.099 32.173 31.700 -1.043 0.000 1.265 154 E N 0.277 120.295 120.200 -0.302 0.000 2.408 154 E HA 0.197 4.547 4.350 -0.000 0.000 0.259 154 E C -1.704 174.823 176.600 -0.121 0.000 1.110 154 E CA -1.068 55.227 56.400 -0.174 0.000 0.929 154 E CB -0.363 29.082 29.700 -0.424 0.000 0.971 154 E HN 0.451 nan 8.360 nan 0.000 0.438 155 P HA 0.251 nan 4.420 nan 0.000 0.287 155 P C -1.149 176.143 177.300 -0.014 0.000 1.292 155 P CA -0.623 62.460 63.100 -0.028 0.000 0.879 155 P CB 1.130 32.794 31.700 -0.061 0.000 1.214 156 V N -2.976 116.884 119.914 -0.090 0.000 2.815 156 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 156 V C -0.149 175.868 176.094 -0.128 0.000 1.064 156 V CA -0.708 61.487 62.300 -0.173 0.000 0.952 156 V CB 1.172 32.733 31.823 -0.435 0.000 1.020 156 V HN 0.768 nan 8.190 nan 0.000 0.439 157 T N 2.088 116.569 114.554 -0.121 0.000 2.794 157 T HA 0.722 5.072 4.350 -0.000 0.000 0.280 157 T C -0.731 173.891 174.700 -0.129 0.000 0.987 157 T CA -0.475 61.564 62.100 -0.101 0.000 0.993 157 T CB 1.338 70.156 68.868 -0.083 0.000 0.939 157 T HN 1.038 nan 8.240 nan 0.000 0.449 158 L N 4.059 125.206 121.223 -0.126 0.000 2.349 158 L HA 0.722 5.062 4.340 -0.000 0.000 0.278 158 L C -0.046 176.718 176.870 -0.177 0.000 0.996 158 L CA -0.297 54.431 54.840 -0.188 0.000 0.825 158 L CB 1.768 43.715 42.059 -0.187 0.000 1.243 158 L HN 1.127 nan 8.230 nan 0.000 0.412 159 T N -0.450 113.965 114.554 -0.230 0.000 2.910 159 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 159 T C -1.209 173.308 174.700 -0.305 0.000 1.050 159 T CA -0.646 61.363 62.100 -0.151 0.000 1.011 159 T CB 1.306 70.142 68.868 -0.054 0.000 1.195 159 T HN 0.528 nan 8.240 nan 0.000 0.540 160 W N 0.501 121.787 121.300 -0.023 0.000 2.656 160 W HA 0.545 5.205 4.660 0.000 0.000 0.327 160 W C -0.048 176.466 176.519 -0.009 0.000 1.041 160 W CA -0.462 56.873 57.345 -0.017 0.000 1.229 160 W CB 0.981 30.425 29.460 -0.026 0.000 1.397 160 W HN 0.797 nan 8.180 nan 0.000 0.479 161 N N 1.689 120.524 118.700 0.224 0.000 2.716 161 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 161 N C 0.149 175.707 175.510 0.079 0.000 1.033 161 N CA 1.712 54.844 53.050 0.137 0.000 0.727 161 N CB -1.660 36.912 38.487 0.142 0.000 0.950 161 N HN 0.532 nan 8.380 nan 0.000 0.541 162 S N -3.245 112.481 115.700 0.043 0.000 3.635 162 S HA -0.129 4.341 4.470 -0.000 0.000 0.328 162 S C 1.379 175.993 174.600 0.023 0.000 1.135 162 S CA 1.686 59.895 58.200 0.015 0.000 0.942 162 S CB -1.583 61.625 63.200 0.013 0.000 0.930 162 S HN 1.640 nan 8.310 nan 0.000 0.512 163 G N -0.665 108.162 108.800 0.045 0.000 2.213 163 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.236 163 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.236 163 G C 0.795 175.727 174.900 0.054 0.000 0.991 163 G CA 0.549 45.676 45.100 0.045 0.000 0.629 163 G HN 0.922 nan 8.290 nan 0.000 0.517 164 S N -0.677 115.059 115.700 0.059 0.000 2.481 164 S HA 0.192 4.662 4.470 -0.000 0.000 0.231 164 S C 0.699 175.331 174.600 0.053 0.000 0.996 164 S CA 1.098 59.328 58.200 0.049 0.000 0.942 164 S CB 0.134 63.363 63.200 0.047 0.000 0.768 164 S HN 0.656 nan 8.310 nan 0.000 0.520 165 L N 2.047 123.321 121.223 0.085 0.000 2.313 165 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 165 L C 0.691 177.598 176.870 0.062 0.000 1.028 165 L CA -0.089 54.787 54.840 0.059 0.000 0.871 165 L CB 0.835 42.936 42.059 0.069 0.000 1.242 165 L HN 0.055 nan 8.230 nan 0.000 0.434 166 S N 0.532 116.240 115.700 0.013 0.000 2.575 166 S HA 0.222 4.692 4.470 -0.000 0.000 0.230 166 S C 0.844 175.411 174.600 -0.055 0.000 1.062 166 S CA 0.056 58.258 58.200 0.004 0.000 0.913 166 S CB 0.003 63.207 63.200 0.006 0.000 0.837 166 S HN 0.498 nan 8.310 nan 0.000 0.487 167 S N 0.933 116.591 115.700 -0.069 0.000 2.580 167 S HA 0.500 4.970 4.470 -0.000 0.000 0.274 167 S C 1.168 175.678 174.600 -0.151 0.000 1.329 167 S CA 0.577 58.719 58.200 -0.097 0.000 1.036 167 S CB 0.189 63.348 63.200 -0.069 0.000 0.919 167 S HN 1.521 nan 8.310 nan 0.000 0.515 168 G N 2.253 110.940 108.800 -0.189 0.000 2.198 168 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 168 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 168 G C -0.098 174.597 174.900 -0.341 0.000 1.025 168 G CA 0.282 45.236 45.100 -0.243 0.000 0.769 168 G HN 0.849 nan 8.290 nan 0.000 0.507 169 V N 1.586 121.279 119.914 -0.367 0.000 2.483 169 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 169 V C -0.035 175.775 176.094 -0.474 0.000 1.035 169 V CA -0.931 61.179 62.300 -0.316 0.000 0.896 169 V CB 1.712 33.468 31.823 -0.112 0.000 0.986 169 V HN 0.371 nan 8.190 nan 0.000 0.447 170 H N 2.226 121.229 119.070 -0.112 0.000 2.887 170 H HA 0.358 4.914 4.556 -0.000 0.000 0.300 170 H C -0.505 174.616 175.328 -0.346 0.000 1.038 170 H CA -0.390 55.472 56.048 -0.310 0.000 1.352 170 H CB 1.709 31.213 29.762 -0.430 0.000 1.473 170 H HN 0.524 nan 8.280 nan 0.000 0.503 171 T N 4.957 119.412 114.554 -0.165 0.000 2.743 171 T HA 0.279 4.629 4.350 -0.000 0.000 0.292 171 T C 0.350 174.962 174.700 -0.147 0.000 0.972 171 T CA -0.427 61.650 62.100 -0.038 0.000 0.967 171 T CB 0.038 68.933 68.868 0.045 0.000 0.926 171 T HN 0.178 nan 8.240 nan 0.000 0.459 172 F N 4.439 124.461 119.950 0.120 0.000 2.375 172 F HA 0.388 4.915 4.527 -0.000 0.000 0.333 172 F C -1.485 174.370 175.800 0.091 0.000 1.104 172 F CA -2.467 55.591 58.000 0.098 0.000 1.149 172 F CB 0.238 39.292 39.000 0.089 0.000 1.190 172 F HN 0.338 nan 8.300 nan 0.000 0.533 173 P HA 0.112 nan 4.420 nan 0.000 0.269 173 P C -0.784 176.637 177.300 0.201 0.000 1.209 173 P CA -0.355 62.850 63.100 0.175 0.000 0.776 173 P CB 0.408 32.193 31.700 0.141 0.000 0.876 174 A N 2.727 125.658 122.820 0.184 0.000 2.483 174 A HA 0.386 4.706 4.320 -0.000 0.000 0.238 174 A C -0.024 177.702 177.584 0.238 0.000 1.070 174 A CA -0.003 52.172 52.037 0.230 0.000 0.770 174 A CB -0.039 19.094 19.000 0.221 0.000 1.008 174 A HN 0.386 nan 8.150 nan 0.000 0.497 175 V N 2.303 122.357 119.914 0.234 0.000 2.876 175 V HA 0.395 4.515 4.120 -0.000 0.000 0.312 175 V C -0.694 175.458 176.094 0.097 0.000 1.085 175 V CA -0.608 61.794 62.300 0.169 0.000 0.945 175 V CB 1.775 33.655 31.823 0.096 0.000 1.017 175 V HN 0.826 nan 8.190 nan 0.000 0.428 176 L N 4.697 125.907 121.223 -0.021 0.000 2.259 176 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 176 L C 0.146 176.908 176.870 -0.179 0.000 1.051 176 L CA 0.240 54.904 54.840 -0.293 0.000 0.824 176 L CB 1.029 42.851 42.059 -0.396 0.000 1.206 176 L HN 0.822 nan 8.230 nan 0.000 0.429 177 Q N 3.267 122.967 119.800 -0.168 0.000 2.400 177 Q HA 0.499 4.839 4.340 -0.000 0.000 0.255 177 Q C 0.112 176.036 176.000 -0.127 0.000 1.008 177 Q CA -0.055 55.682 55.803 -0.109 0.000 0.841 177 Q CB 0.935 29.635 28.738 -0.062 0.000 1.220 177 Q HN 0.756 nan 8.270 nan 0.000 0.474 178 S N 2.463 118.092 115.700 -0.118 0.000 3.572 178 S HA -0.248 4.222 4.470 -0.000 0.000 0.394 178 S C -0.051 174.457 174.600 -0.154 0.000 0.923 178 S CA 0.752 58.884 58.200 -0.113 0.000 1.291 178 S CB -1.874 61.278 63.200 -0.081 0.000 0.914 178 S HN 1.026 nan 8.310 nan 0.000 0.545 179 D N -1.540 118.738 120.400 -0.203 0.000 2.495 179 D HA -0.186 4.453 4.640 -0.000 0.000 0.175 179 D C 0.249 176.367 176.300 -0.303 0.000 1.040 179 D CA 2.015 55.860 54.000 -0.259 0.000 1.049 179 D CB -1.189 39.467 40.800 -0.240 0.000 1.105 179 D HN 0.810 nan 8.370 nan 0.000 0.457 180 L N -0.375 120.687 121.223 -0.269 0.000 2.322 180 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 180 L C -0.084 176.544 176.870 -0.403 0.000 1.012 180 L CA -1.054 53.649 54.840 -0.228 0.000 0.815 180 L CB 1.066 43.061 42.059 -0.107 0.000 1.295 180 L HN -0.206 nan 8.230 nan 0.000 0.438 181 Y N -0.367 119.707 120.300 -0.376 0.000 2.387 181 Y HA 0.465 5.015 4.550 -0.000 0.000 0.330 181 Y C 0.278 175.874 175.900 -0.506 0.000 1.133 181 Y CA -0.351 57.419 58.100 -0.550 0.000 1.152 181 Y CB 2.040 39.943 38.460 -0.927 0.000 1.215 181 Y HN 0.387 nan 8.280 nan 0.000 0.466 182 T N 4.534 119.092 114.554 0.005 0.000 2.876 182 T HA 0.640 4.990 4.350 -0.000 0.000 0.289 182 T C -1.433 173.417 174.700 0.250 0.000 1.014 182 T CA -0.698 61.495 62.100 0.155 0.000 0.986 182 T CB 1.284 70.211 68.868 0.098 0.000 1.021 182 T HN 0.563 nan 8.240 nan 0.000 0.458 183 L N 2.166 123.574 121.223 0.308 0.000 2.393 183 L HA 0.898 5.238 4.340 -0.000 0.000 0.260 183 L C -0.891 176.102 176.870 0.205 0.000 1.002 183 L CA -0.440 54.559 54.840 0.264 0.000 0.818 183 L CB 2.098 44.330 42.059 0.288 0.000 1.369 183 L HN 0.824 nan 8.230 nan 0.000 0.412 184 S N 1.386 117.227 115.700 0.235 0.000 2.618 184 S HA 0.832 5.301 4.470 -0.000 0.000 0.277 184 S C -1.045 173.794 174.600 0.398 0.000 1.138 184 S CA -0.623 57.725 58.200 0.247 0.000 0.844 184 S CB 1.830 65.127 63.200 0.162 0.000 1.127 184 S HN 0.766 nan 8.310 nan 0.000 0.474 185 S N 0.487 116.420 115.700 0.389 0.000 2.536 185 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 185 S C -1.041 173.866 174.600 0.512 0.000 1.134 185 S CA -0.324 58.160 58.200 0.472 0.000 0.897 185 S CB 1.460 64.912 63.200 0.420 0.000 1.094 185 S HN 1.569 nan 8.310 nan 0.000 0.473 186 S N 2.208 118.162 115.700 0.423 0.000 2.536 186 S HA 0.858 5.328 4.470 -0.000 0.000 0.298 186 S C -0.990 173.561 174.600 -0.083 0.000 1.083 186 S CA -0.705 57.621 58.200 0.210 0.000 0.995 186 S CB 1.582 64.937 63.200 0.258 0.000 1.058 186 S HN 1.033 nan 8.310 nan 0.000 0.488 187 V N 1.914 121.576 119.914 -0.421 0.000 2.709 187 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 187 V C -1.070 174.772 176.094 -0.421 0.000 1.062 187 V CA -0.078 61.839 62.300 -0.638 0.000 0.901 187 V CB 2.199 33.202 31.823 -1.366 0.000 1.003 187 V HN 1.149 nan 8.190 nan 0.000 0.425 188 T N 6.144 120.522 114.554 -0.292 0.000 2.824 188 T HA 0.739 5.089 4.350 -0.000 0.000 0.282 188 T C -0.550 174.052 174.700 -0.164 0.000 0.993 188 T CA -0.309 61.679 62.100 -0.187 0.000 0.967 188 T CB 1.426 70.237 68.868 -0.094 0.000 0.960 188 T HN 1.134 nan 8.240 nan 0.000 0.441 189 V N 0.070 119.910 119.914 -0.124 0.000 3.160 189 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 189 V C 0.224 176.308 176.094 -0.017 0.000 1.181 189 V CA -1.314 60.945 62.300 -0.068 0.000 1.047 189 V CB 1.366 33.157 31.823 -0.054 0.000 1.068 189 V HN 0.915 nan 8.190 nan 0.000 0.441 190 T N -0.896 113.661 114.554 0.006 0.000 2.918 190 T HA 0.237 4.586 4.350 -0.000 0.000 0.302 190 T C 1.118 175.852 174.700 0.057 0.000 1.045 190 T CA 0.515 62.630 62.100 0.024 0.000 1.114 190 T CB 0.944 69.823 68.868 0.019 0.000 0.965 190 T HN 0.890 nan 8.240 nan 0.000 0.540 191 S N 1.674 117.410 115.700 0.060 0.000 2.419 191 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 191 S C 2.292 176.940 174.600 0.080 0.000 1.019 191 S CA 1.306 59.559 58.200 0.088 0.000 0.982 191 S CB -0.589 62.651 63.200 0.066 0.000 0.789 191 S HN 0.975 nan 8.310 nan 0.000 0.490 192 S N 0.734 116.465 115.700 0.052 0.000 2.515 192 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 192 S C 1.617 176.243 174.600 0.044 0.000 0.987 192 S CA 0.955 59.176 58.200 0.034 0.000 0.936 192 S CB -0.590 62.622 63.200 0.021 0.000 0.766 192 S HN 0.432 nan 8.310 nan 0.000 0.528 193 T N 0.049 114.649 114.554 0.076 0.000 2.851 193 T HA 0.098 4.448 4.350 -0.000 0.000 0.262 193 T C -0.079 174.719 174.700 0.163 0.000 1.043 193 T CA 0.662 62.820 62.100 0.097 0.000 1.140 193 T CB -0.108 68.816 68.868 0.093 0.000 0.872 193 T HN 0.678 nan 8.240 nan 0.000 0.446 194 W N 2.517 123.810 121.300 -0.012 0.000 2.819 194 W HA 0.438 5.098 4.660 -0.000 0.000 0.337 194 W C -2.365 174.153 176.519 -0.001 0.000 1.077 194 W CA -2.239 55.102 57.345 -0.006 0.000 1.226 194 W CB 1.674 31.125 29.460 -0.015 0.000 1.419 194 W HN -0.197 nan 8.180 nan 0.000 0.502 195 P HA -0.026 nan 4.420 nan 0.000 0.253 195 P C 1.024 177.982 177.300 -0.569 0.000 1.260 195 P CA 0.764 62.985 63.100 -1.466 0.000 0.800 195 P CB 0.147 30.942 31.700 -1.507 0.000 1.162 196 S N -0.925 114.611 115.700 -0.273 0.000 2.383 196 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 196 S C 1.017 175.573 174.600 -0.074 0.000 1.030 196 S CA 0.769 58.888 58.200 -0.135 0.000 1.002 196 S CB -0.761 62.398 63.200 -0.069 0.000 0.829 196 S HN 0.312 nan 8.310 nan 0.000 0.467 197 Q N 0.675 120.464 119.800 -0.019 0.000 2.306 197 Q HA 0.553 4.893 4.340 -0.000 0.000 0.265 197 Q C -0.993 175.082 176.000 0.124 0.000 1.022 197 Q CA -0.488 55.344 55.803 0.049 0.000 0.853 197 Q CB 1.867 30.649 28.738 0.073 0.000 1.327 197 Q HN 0.207 nan 8.270 nan 0.000 0.449 198 S N 1.935 117.708 115.700 0.121 0.000 2.481 198 S HA 0.321 4.791 4.470 -0.000 0.000 0.276 198 S C -0.448 174.292 174.600 0.234 0.000 1.247 198 S CA -0.325 57.978 58.200 0.172 0.000 1.053 198 S CB -0.098 63.170 63.200 0.114 0.000 0.925 198 S HN 0.382 nan 8.310 nan 0.000 0.491 199 I N 4.798 125.571 120.570 0.338 0.000 2.389 199 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 199 I C -0.209 176.102 176.117 0.323 0.000 0.999 199 I CA -0.402 61.076 61.300 0.296 0.000 1.129 199 I CB 2.153 40.263 38.000 0.183 0.000 1.288 199 I HN 0.462 nan 8.210 nan 0.000 0.444 200 T N 4.564 119.306 114.554 0.313 0.000 2.881 200 T HA 0.189 4.539 4.350 -0.000 0.000 0.290 200 T C -0.819 173.937 174.700 0.093 0.000 1.000 200 T CA -0.353 61.868 62.100 0.203 0.000 0.978 200 T CB 1.699 70.634 68.868 0.112 0.000 0.997 200 T HN 0.620 nan 8.240 nan 0.000 0.443 201 c N 4.470 122.978 118.600 -0.153 0.000 2.394 201 c HA 0.492 5.062 4.570 -0.000 0.000 0.362 201 c C 0.010 173.878 174.090 -0.370 0.000 1.268 201 c CA -0.671 55.280 56.329 -0.631 0.000 1.828 201 c CB -1.742 40.353 42.510 -0.692 0.000 2.442 201 c HN 0.911 nan 8.230 nan 0.000 0.549 202 N N 4.038 122.508 118.700 -0.384 0.000 2.446 202 N HA 0.594 5.334 4.740 -0.000 0.000 0.265 202 N C -1.337 174.026 175.510 -0.245 0.000 0.975 202 N CA -0.528 52.382 53.050 -0.232 0.000 0.928 202 N CB 1.730 40.125 38.487 -0.152 0.000 1.160 202 N HN 0.430 nan 8.380 nan 0.000 0.495 203 V N 1.143 120.938 119.914 -0.199 0.000 2.531 203 V HA 0.797 4.917 4.120 -0.000 0.000 0.301 203 V C -0.489 175.521 176.094 -0.140 0.000 1.034 203 V CA -0.810 61.376 62.300 -0.191 0.000 0.865 203 V CB 1.446 33.140 31.823 -0.216 0.000 0.995 203 V HN 0.785 nan 8.190 nan 0.000 0.424 204 A N 3.097 125.841 122.820 -0.126 0.000 2.331 204 A HA 0.698 5.018 4.320 -0.000 0.000 0.320 204 A C -0.651 176.898 177.584 -0.059 0.000 1.138 204 A CA -0.467 51.519 52.037 -0.085 0.000 0.790 204 A CB 0.765 19.716 19.000 -0.081 0.000 1.206 204 A HN 0.970 nan 8.150 nan 0.000 0.470 205 H N 4.852 123.834 119.070 -0.147 0.000 2.645 205 H HA 0.275 4.831 4.556 -0.000 0.000 0.257 205 H C -2.249 173.028 175.328 -0.085 0.000 1.269 205 H CA -1.813 54.149 56.048 -0.145 0.000 1.409 205 H CB 1.459 31.128 29.762 -0.154 0.000 1.434 205 H HN 0.374 nan 8.280 nan 0.000 0.505 206 P HA -0.172 nan 4.420 nan 0.000 0.216 206 P C 1.432 178.570 177.300 -0.270 0.000 1.150 206 P CA 1.825 64.790 63.100 -0.226 0.000 0.843 206 P CB 0.209 31.798 31.700 -0.185 0.000 0.787 207 A N 0.075 122.606 122.820 -0.481 0.000 1.908 207 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 207 A C 2.203 179.699 177.584 -0.147 0.000 1.181 207 A CA 2.419 54.260 52.037 -0.327 0.000 0.627 207 A CB -1.490 17.281 19.000 -0.382 0.000 0.818 207 A HN 0.373 nan 8.150 nan 0.000 0.445 208 S N -1.622 114.020 115.700 -0.097 0.000 2.575 208 S HA 0.238 4.708 4.470 -0.000 0.000 0.215 208 S C 0.544 175.171 174.600 0.046 0.000 0.966 208 S CA 0.674 58.939 58.200 0.109 0.000 0.911 208 S CB -0.430 62.970 63.200 0.334 0.000 0.780 208 S HN 0.818 nan 8.310 nan 0.000 0.514 209 S N 1.464 117.151 115.700 -0.020 0.000 3.628 209 S HA -0.119 4.351 4.470 -0.000 0.000 0.373 209 S C 0.188 174.788 174.600 -0.001 0.000 0.968 209 S CA 0.864 59.052 58.200 -0.021 0.000 1.215 209 S CB -2.489 60.703 63.200 -0.013 0.000 0.912 209 S HN 1.157 nan 8.310 nan 0.000 0.495 210 T N -1.498 113.061 114.554 0.008 0.000 2.886 210 T HA 0.725 5.075 4.350 -0.000 0.000 0.292 210 T C -1.019 173.673 174.700 -0.013 0.000 1.012 210 T CA -1.031 61.074 62.100 0.009 0.000 0.982 210 T CB 2.097 70.985 68.868 0.033 0.000 1.018 210 T HN 0.237 nan 8.240 nan 0.000 0.451 211 K N 1.916 122.300 120.400 -0.027 0.000 2.471 211 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 211 K C -1.460 175.110 176.600 -0.050 0.000 0.938 211 K CA -0.917 55.343 56.287 -0.045 0.000 0.796 211 K CB 2.703 35.178 32.500 -0.042 0.000 1.161 211 K HN 0.498 nan 8.250 nan 0.000 0.425 212 V N 2.412 122.283 119.914 -0.071 0.000 2.638 212 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 212 V C -1.018 175.024 176.094 -0.087 0.000 1.052 212 V CA -0.982 61.273 62.300 -0.073 0.000 0.885 212 V CB 2.062 33.831 31.823 -0.089 0.000 0.999 212 V HN 0.716 nan 8.190 nan 0.000 0.424 213 D N 3.956 124.319 120.400 -0.062 0.000 2.278 213 D HA 0.521 5.161 4.640 -0.000 0.000 0.245 213 D C -0.505 175.771 176.300 -0.040 0.000 1.052 213 D CA -0.531 53.434 54.000 -0.059 0.000 0.834 213 D CB 2.173 42.955 40.800 -0.031 0.000 1.194 213 D HN 0.272 nan 8.370 nan 0.000 0.481 214 K N 1.880 122.253 120.400 -0.045 0.000 2.616 214 K HA 0.191 4.511 4.320 -0.000 0.000 0.241 214 K C -0.292 176.339 176.600 0.051 0.000 0.961 214 K CA -0.599 55.688 56.287 0.000 0.000 0.942 214 K CB 2.446 34.936 32.500 -0.016 0.000 1.153 214 K HN 0.289 nan 8.250 nan 0.000 0.452 215 K N 3.772 124.225 120.400 0.089 0.000 2.416 215 K HA 0.123 4.443 4.320 -0.000 0.000 0.283 215 K C 0.126 176.844 176.600 0.197 0.000 1.037 215 K CA -0.434 55.943 56.287 0.151 0.000 0.995 215 K CB 0.471 33.053 32.500 0.136 0.000 0.938 215 K HN 0.340 nan 8.250 nan 0.000 0.475 216 I N 4.810 125.543 120.570 0.272 0.000 2.452 216 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 216 I C 0.385 176.784 176.117 0.469 0.000 1.079 216 I CA 0.241 61.722 61.300 0.302 0.000 1.387 216 I CB 0.548 38.651 38.000 0.172 0.000 1.404 216 I HN 0.620 nan 8.210 nan 0.000 0.522 217 E N 7.485 127.911 120.200 0.376 0.000 2.183 217 E HA 0.459 4.809 4.350 -0.000 0.000 0.271 217 E C -2.338 174.481 176.600 0.366 0.000 0.919 217 E CA -1.897 54.695 56.400 0.320 0.000 0.781 217 E CB 1.531 31.334 29.700 0.171 0.000 1.140 217 E HN 0.271 nan 8.360 nan 0.000 0.402 218 P HA 0.045 nan 4.420 nan 0.000 0.266 218 P C -0.256 177.129 177.300 0.141 0.000 1.195 218 P CA 0.191 63.412 63.100 0.201 0.000 0.768 218 P CB 0.518 32.175 31.700 -0.072 0.000 0.838 219 R N 1.396 121.985 120.500 0.148 0.000 2.594 219 R HA 0.528 4.868 4.340 -0.000 0.000 0.272 219 R C 0.918 177.253 176.300 0.059 0.000 1.074 219 R CA -0.050 56.106 56.100 0.094 0.000 1.105 219 R CB 0.422 30.775 30.300 0.087 0.000 1.008 219 R HN 0.594 nan 8.270 nan 0.000 0.472 220 G N 2.009 110.835 108.800 0.042 0.000 2.735 220 G HA2 0.531 4.491 3.960 -0.000 0.000 0.301 220 G HA3 0.531 4.491 3.960 -0.000 0.000 0.301 220 G C -1.896 173.018 174.900 0.022 0.000 1.279 220 G CA -1.026 44.090 45.100 0.026 0.000 1.019 220 G HN 0.417 nan 8.290 nan 0.000 0.497 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.108 63.100 0.013 0.000 0.800 221 P CB 0.000 31.705 31.700 0.009 0.000 0.726