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 1s56_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSGES TTAPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.922 3.960 -0.063 0.000 0.244 2 G C 0.000 174.945 174.900 0.075 0.000 0.946 2 G CA 0.000 45.141 45.100 0.069 0.000 0.502 3 L N 0.090 121.371 121.223 0.097 0.000 2.081 3 L HA 0.059 4.361 4.340 -0.063 0.000 0.212 3 L C 2.307 179.209 176.870 0.053 0.000 1.080 3 L CA 3.020 57.913 54.840 0.088 0.000 0.754 3 L CB -0.424 41.680 42.059 0.076 0.000 0.893 3 L HN 0.592 nan 8.230 nan 0.000 0.433 4 L N -1.161 120.087 121.223 0.042 0.000 2.418 4 L HA 0.072 4.374 4.340 -0.063 0.000 0.218 4 L C 2.018 178.902 176.870 0.024 0.000 1.125 4 L CA 1.677 56.534 54.840 0.029 0.000 0.835 4 L CB -0.459 41.615 42.059 0.025 0.000 0.953 4 L HN 0.393 nan 8.230 nan 0.000 0.454 5 S N -1.419 114.297 115.700 0.026 0.000 2.503 5 S HA 0.130 4.562 4.470 -0.063 0.000 0.215 5 S C 1.903 176.513 174.600 0.017 0.000 1.003 5 S CA -0.123 58.088 58.200 0.019 0.000 0.910 5 S CB -0.179 63.031 63.200 0.017 0.000 0.790 5 S HN 0.420 nan 8.310 nan 0.000 0.514 6 R N 0.923 121.437 120.500 0.024 0.000 2.115 6 R HA 0.221 4.523 4.340 -0.063 0.000 0.226 6 R C 1.883 178.193 176.300 0.018 0.000 1.100 6 R CA 0.648 56.761 56.100 0.020 0.000 0.980 6 R CB -0.371 29.948 30.300 0.030 0.000 0.875 6 R HN 0.366 nan 8.270 nan 0.000 0.445 7 L N 0.303 121.538 121.223 0.021 0.000 2.072 7 L HA -0.099 4.203 4.340 -0.063 0.000 0.205 7 L C 2.469 179.346 176.870 0.012 0.000 1.079 7 L CA 1.113 55.963 54.840 0.017 0.000 0.752 7 L CB -0.325 41.745 42.059 0.018 0.000 0.906 7 L HN 0.162 nan 8.230 nan 0.000 0.436 8 R N 0.460 120.967 120.500 0.011 0.000 2.105 8 R HA -0.195 4.107 4.340 -0.063 0.000 0.239 8 R C 2.078 178.382 176.300 0.007 0.000 1.135 8 R CA 1.162 57.267 56.100 0.008 0.000 0.967 8 R CB -0.363 29.942 30.300 0.008 0.000 0.861 8 R HN 0.344 nan 8.270 nan 0.000 0.442 9 K N 0.293 120.697 120.400 0.007 0.000 2.362 9 K HA -0.020 4.262 4.320 -0.063 0.000 0.200 9 K C 0.425 177.027 176.600 0.004 0.000 1.046 9 K CA 0.192 56.482 56.287 0.004 0.000 0.952 9 K CB 0.027 32.529 32.500 0.003 0.000 0.753 9 K HN 0.064 nan 8.250 nan 0.000 0.466 10 R N 1.241 121.744 120.500 0.005 0.000 3.305 10 R HA -0.131 4.171 4.340 -0.063 0.000 0.268 10 R C -1.335 174.968 176.300 0.004 0.000 1.087 10 R CA 0.264 56.367 56.100 0.005 0.000 0.725 10 R CB -1.374 28.929 30.300 0.003 0.000 1.233 10 R HN 0.296 nan 8.270 nan 0.000 0.416 11 E N 0.923 121.127 120.200 0.006 0.000 2.318 11 E HA 0.350 4.662 4.350 -0.063 0.000 0.265 11 E C -2.050 174.555 176.600 0.009 0.000 1.069 11 E CA -1.728 54.676 56.400 0.005 0.000 0.893 11 E CB 0.940 30.643 29.700 0.006 0.000 1.076 11 E HN 0.133 nan 8.360 nan 0.000 0.414 12 P HA 0.244 nan 4.420 nan 0.000 0.290 12 P C -0.379 176.933 177.300 0.020 0.000 1.275 12 P CA -0.532 62.575 63.100 0.011 0.000 0.841 12 P CB 0.650 32.354 31.700 0.007 0.000 1.042 13 I N 1.683 122.267 120.570 0.023 0.000 2.581 13 I HA 0.051 4.183 4.170 -0.063 0.000 0.285 13 I C 0.490 176.631 176.117 0.040 0.000 1.129 13 I CA 0.190 61.511 61.300 0.036 0.000 1.397 13 I CB 0.182 38.198 38.000 0.026 0.000 1.399 13 I HN 0.404 nan 8.210 nan 0.000 0.537 14 S N 6.260 121.999 115.700 0.066 0.000 2.655 14 S HA 0.328 4.760 4.470 -0.063 0.000 0.265 14 S C 1.150 175.798 174.600 0.080 0.000 1.240 14 S CA -0.676 57.566 58.200 0.070 0.000 0.986 14 S CB 1.344 64.593 63.200 0.082 0.000 0.985 14 S HN 0.717 nan 8.310 nan 0.000 0.562 15 I N 0.034 120.644 120.570 0.067 0.000 2.142 15 I HA -0.154 3.978 4.170 -0.063 0.000 0.240 15 I C 2.311 178.473 176.117 0.075 0.000 1.078 15 I CA 1.794 63.121 61.300 0.045 0.000 1.343 15 I CB -0.646 37.367 38.000 0.021 0.000 1.046 15 I HN 0.808 nan 8.210 nan 0.000 0.405 16 Y N 2.189 122.477 120.300 -0.019 0.000 2.024 16 Y HA -0.487 4.060 4.550 -0.005 0.000 0.257 16 Y C 2.316 178.216 175.900 0.001 0.000 1.233 16 Y CA 2.386 60.484 58.100 -0.004 0.000 1.087 16 Y CB -0.574 37.891 38.460 0.009 0.000 0.905 16 Y HN 0.255 nan 8.280 nan 0.000 0.503 17 D N -0.043 120.453 120.400 0.159 0.000 2.104 17 D HA -0.186 4.416 4.640 -0.063 0.000 0.194 17 D C 2.115 178.393 176.300 -0.038 0.000 0.994 17 D CA 1.801 55.825 54.000 0.041 0.000 0.830 17 D CB -0.319 40.546 40.800 0.109 0.000 0.959 17 D HN 0.489 nan 8.370 nan 0.000 0.452 18 K N 0.396 120.787 120.400 -0.014 0.000 2.044 18 K HA -0.150 4.132 4.320 -0.063 0.000 0.210 18 K C 2.233 178.795 176.600 -0.064 0.000 1.049 18 K CA 1.215 57.483 56.287 -0.031 0.000 0.927 18 K CB -0.246 32.241 32.500 -0.021 0.000 0.713 18 K HN 0.368 nan 8.250 nan 0.000 0.443 19 I N -4.245 116.269 120.570 -0.094 0.000 3.793 19 I HA 0.258 4.390 4.170 -0.063 0.000 0.315 19 I C 0.916 176.946 176.117 -0.146 0.000 1.275 19 I CA 0.520 61.753 61.300 -0.111 0.000 1.214 19 I CB 0.729 38.662 38.000 -0.112 0.000 1.018 19 I HN 0.216 nan 8.210 nan 0.000 0.439 20 G N 0.445 109.133 108.800 -0.186 0.000 2.227 20 G HA2 0.143 4.065 3.960 -0.063 0.000 0.168 20 G HA3 0.143 4.065 3.960 -0.063 0.000 0.168 20 G C 0.674 175.400 174.900 -0.289 0.000 1.006 20 G CA -0.379 44.606 45.100 -0.191 0.000 0.684 20 G HN 1.312 nan 8.290 nan 0.000 0.489 21 G N 0.268 108.754 108.800 -0.522 0.000 2.568 21 G HA2 0.033 3.955 3.960 -0.063 0.000 0.222 21 G HA3 0.033 3.955 3.960 -0.063 0.000 0.222 21 G C 0.735 175.292 174.900 -0.572 0.000 1.321 21 G CA 0.937 45.488 45.100 -0.915 0.000 0.893 21 G HN 1.788 nan 8.290 nan 0.000 0.569 22 H N 0.651 119.550 119.070 -0.284 0.000 2.423 22 H HA 0.102 4.621 4.556 -0.062 0.000 0.297 22 H C 2.060 177.391 175.328 0.005 0.000 1.075 22 H CA 1.990 58.061 56.048 0.040 0.000 1.342 22 H CB -0.342 29.537 29.762 0.195 0.000 1.395 22 H HN 0.741 nan 8.280 nan 0.000 0.530 23 E N 1.042 120.855 120.200 -0.646 0.000 2.072 23 E HA -0.024 4.288 4.350 -0.063 0.000 0.191 23 E C 2.538 179.013 176.600 -0.207 0.000 0.985 23 E CA 0.907 57.032 56.400 -0.458 0.000 0.801 23 E CB -0.033 29.402 29.700 -0.442 0.000 0.750 23 E HN 0.575 nan 8.360 nan 0.000 0.452 24 A N 1.129 123.833 122.820 -0.194 0.000 1.972 24 A HA -0.146 4.136 4.320 -0.063 0.000 0.219 24 A C 2.131 179.661 177.584 -0.091 0.000 1.169 24 A CA 0.961 52.919 52.037 -0.132 0.000 0.635 24 A CB -0.485 18.427 19.000 -0.148 0.000 0.810 24 A HN 0.135 nan 8.150 nan 0.000 0.446 25 I N -0.601 119.925 120.570 -0.073 0.000 2.353 25 I HA -0.207 3.925 4.170 -0.063 0.000 0.248 25 I C 2.386 178.542 176.117 0.065 0.000 1.119 25 I CA 1.239 62.539 61.300 0.001 0.000 1.417 25 I CB -0.355 37.694 38.000 0.083 0.000 1.078 25 I HN 0.417 nan 8.210 nan 0.000 0.421 26 E N 0.263 120.497 120.200 0.057 0.000 2.110 26 E HA -0.171 4.141 4.350 -0.063 0.000 0.193 26 E C 2.318 178.961 176.600 0.071 0.000 0.988 26 E CA 1.143 57.595 56.400 0.086 0.000 0.804 26 E CB 0.012 29.745 29.700 0.056 0.000 0.745 26 E HN 0.291 nan 8.360 nan 0.000 0.458 27 V N 0.722 120.649 119.914 0.022 0.000 2.323 27 V HA -0.198 3.884 4.120 -0.063 0.000 0.244 27 V C 2.278 178.396 176.094 0.040 0.000 1.041 27 V CA 1.186 63.498 62.300 0.020 0.000 1.025 27 V CB -0.145 31.668 31.823 -0.016 0.000 0.656 27 V HN 0.125 nan 8.190 nan 0.000 0.451 28 V N -0.736 119.189 119.914 0.019 0.000 2.358 28 V HA -0.186 3.896 4.120 -0.063 0.000 0.246 28 V C 2.401 178.548 176.094 0.089 0.000 1.047 28 V CA 1.693 63.998 62.300 0.009 0.000 1.035 28 V CB -0.282 31.494 31.823 -0.078 0.000 0.658 28 V HN 0.388 nan 8.190 nan 0.000 0.452 29 V N 0.137 120.136 119.914 0.143 0.000 2.515 29 V HA -0.223 3.859 4.120 -0.063 0.000 0.250 29 V C 2.587 178.927 176.094 0.410 0.000 1.058 29 V CA 2.206 64.693 62.300 0.312 0.000 1.064 29 V CB -0.258 31.797 31.823 0.387 0.000 0.675 29 V HN 0.682 nan 8.190 nan 0.000 0.461 30 E N 0.562 120.920 120.200 0.264 0.000 2.077 30 E HA -0.259 4.053 4.350 -0.063 0.000 0.193 30 E C 1.798 178.508 176.600 0.183 0.000 0.989 30 E CA 1.996 58.526 56.400 0.217 0.000 0.800 30 E CB -0.348 29.427 29.700 0.124 0.000 0.746 30 E HN 0.691 nan 8.360 nan 0.000 0.452 31 D N -0.990 119.498 120.400 0.146 0.000 2.103 31 D HA -0.170 4.432 4.640 -0.063 0.000 0.199 31 D C 1.785 178.146 176.300 0.102 0.000 0.978 31 D CA 1.208 55.265 54.000 0.095 0.000 0.829 31 D CB -0.491 40.346 40.800 0.061 0.000 0.981 31 D HN 0.291 nan 8.370 nan 0.000 0.464 32 F N -0.075 119.860 119.950 -0.026 0.000 2.147 32 F HA -0.267 4.226 4.527 -0.058 0.000 0.301 32 F C 1.482 177.193 175.800 -0.148 0.000 1.084 32 F CA 1.448 59.389 58.000 -0.099 0.000 1.268 32 F CB -0.459 38.453 39.000 -0.148 0.000 1.009 32 F HN 0.037 nan 8.300 nan 0.000 0.486 33 Y N -0.582 119.632 120.300 -0.142 0.000 2.475 33 Y HA -0.002 4.509 4.550 -0.066 0.000 0.289 33 Y C 2.317 178.075 175.900 -0.238 0.000 1.121 33 Y CA 0.863 58.772 58.100 -0.319 0.000 1.257 33 Y CB -0.620 37.744 38.460 -0.160 0.000 1.026 33 Y HN -0.069 nan 8.280 nan 0.000 0.555 34 V N 0.120 120.035 119.914 0.001 0.000 2.343 34 V HA -0.294 3.788 4.120 -0.063 0.000 0.247 34 V C 2.258 178.311 176.094 -0.067 0.000 1.051 34 V CA 1.895 64.181 62.300 -0.024 0.000 1.036 34 V CB -0.378 31.439 31.823 -0.010 0.000 0.654 34 V HN 0.338 nan 8.190 nan 0.000 0.451 35 R N -0.550 119.880 120.500 -0.116 0.000 2.090 35 R HA -0.041 4.261 4.340 -0.063 0.000 0.228 35 R C 2.224 178.525 176.300 0.000 0.000 1.110 35 R CA 1.117 57.135 56.100 -0.136 0.000 0.973 35 R CB -0.434 29.735 30.300 -0.219 0.000 0.869 35 R HN 0.422 nan 8.270 nan 0.000 0.440 36 V N 1.607 121.461 119.914 -0.101 0.000 2.379 36 V HA -0.161 3.921 4.120 -0.063 0.000 0.245 36 V C 2.291 178.381 176.094 -0.007 0.000 1.044 36 V CA 1.350 63.605 62.300 -0.074 0.000 1.036 36 V CB -0.346 31.239 31.823 -0.397 0.000 0.664 36 V HN 0.285 nan 8.190 nan 0.000 0.453 37 L N -0.095 121.087 121.223 -0.069 0.000 2.456 37 L HA -0.064 4.238 4.340 -0.063 0.000 0.224 37 L C 2.259 179.149 176.870 0.034 0.000 1.148 37 L CA 1.169 55.999 54.840 -0.018 0.000 0.825 37 L CB -0.407 41.618 42.059 -0.057 0.000 0.937 37 L HN 0.408 nan 8.230 nan 0.000 0.450 38 A N -2.043 120.795 122.820 0.029 0.000 2.252 38 A HA -0.021 4.261 4.320 -0.063 0.000 0.213 38 A C 0.718 178.344 177.584 0.069 0.000 1.188 38 A CA -0.162 51.897 52.037 0.036 0.000 0.863 38 A CB 0.017 19.020 19.000 0.005 0.000 0.893 38 A HN 0.160 nan 8.150 nan 0.000 0.495 39 D N 1.218 121.686 120.400 0.113 0.000 2.342 39 D HA 0.054 4.656 4.640 -0.063 0.000 0.260 39 D C -0.069 176.319 176.300 0.147 0.000 1.278 39 D CA -0.030 54.065 54.000 0.159 0.000 0.910 39 D CB 0.413 41.354 40.800 0.236 0.000 1.079 39 D HN 0.168 nan 8.370 nan 0.000 0.496 40 D N 2.703 123.177 120.400 0.123 0.000 2.315 40 D HA -0.165 4.437 4.640 -0.063 0.000 0.211 40 D C 1.146 177.536 176.300 0.150 0.000 0.977 40 D CA 0.911 54.981 54.000 0.116 0.000 0.894 40 D CB 0.351 41.205 40.800 0.090 0.000 0.910 40 D HN 0.641 nan 8.370 nan 0.000 0.490 41 Q N -0.664 119.248 119.800 0.188 0.000 2.360 41 Q HA 0.164 4.466 4.340 -0.063 0.000 0.202 41 Q C 1.683 177.896 176.000 0.355 0.000 0.915 41 Q CA 0.179 56.140 55.803 0.263 0.000 0.943 41 Q CB 0.910 29.808 28.738 0.268 0.000 1.064 41 Q HN 0.333 nan 8.270 nan 0.000 0.511 42 L N -1.649 119.755 121.223 0.301 0.000 2.885 42 L HA 0.076 4.378 4.340 -0.063 0.000 0.251 42 L C 2.017 179.175 176.870 0.480 0.000 1.071 42 L CA 0.262 55.337 54.840 0.391 0.000 0.956 42 L CB 0.080 42.293 42.059 0.257 0.000 1.483 42 L HN 0.026 nan 8.230 nan 0.000 0.525 43 S N 1.561 117.463 115.700 0.337 0.000 2.387 43 S HA -0.209 4.223 4.470 -0.063 0.000 0.230 43 S C 2.034 176.829 174.600 0.324 0.000 1.035 43 S CA 1.280 59.690 58.200 0.351 0.000 1.014 43 S CB -0.476 62.836 63.200 0.187 0.000 0.836 43 S HN 0.403 nan 8.310 nan 0.000 0.466 44 A N 0.617 123.511 122.820 0.124 0.000 2.119 44 A HA 0.215 4.497 4.320 -0.063 0.000 0.217 44 A C 1.654 179.144 177.584 -0.156 0.000 1.153 44 A CA 0.567 52.575 52.037 -0.049 0.000 0.692 44 A CB -0.903 17.994 19.000 -0.172 0.000 0.799 44 A HN 0.467 nan 8.150 nan 0.000 0.458 45 F N -1.518 118.333 119.950 -0.165 0.000 2.451 45 F HA -0.031 4.459 4.527 -0.062 0.000 0.299 45 F C 1.107 176.597 175.800 -0.517 0.000 1.101 45 F CA 1.031 58.777 58.000 -0.423 0.000 1.436 45 F CB -0.230 38.367 39.000 -0.672 0.000 1.074 45 F HN 0.271 nan 8.300 nan 0.000 0.553 46 F N -1.665 118.368 119.950 0.139 0.000 2.653 46 F HA 0.224 4.712 4.527 -0.065 0.000 0.304 46 F C 1.154 176.968 175.800 0.024 0.000 1.092 46 F CA -0.307 57.738 58.000 0.074 0.000 1.279 46 F CB -0.409 38.634 39.000 0.072 0.000 1.044 46 F HN -0.414 nan 8.300 nan 0.000 0.564 47 S N 0.658 116.431 115.700 0.122 0.000 2.506 47 S HA 0.367 4.799 4.470 -0.063 0.000 0.291 47 S C 1.139 175.763 174.600 0.041 0.000 1.230 47 S CA 0.877 59.115 58.200 0.064 0.000 1.107 47 S CB -0.262 62.945 63.200 0.012 0.000 0.942 47 S HN 0.801 nan 8.310 nan 0.000 0.502 48 G N 3.673 112.499 108.800 0.043 0.000 2.141 48 G HA2 -0.223 3.699 3.960 -0.063 0.000 0.242 48 G HA3 -0.223 3.699 3.960 -0.063 0.000 0.242 48 G C 0.206 175.125 174.900 0.032 0.000 0.982 48 G CA 0.213 45.329 45.100 0.026 0.000 0.662 48 G HN 0.720 nan 8.290 nan 0.000 0.527 49 T N 0.818 115.409 114.554 0.062 0.000 2.910 49 T HA 0.393 4.705 4.350 -0.063 0.000 0.293 49 T C 0.449 175.170 174.700 0.035 0.000 1.015 49 T CA -0.223 61.919 62.100 0.069 0.000 1.094 49 T CB 1.105 70.072 68.868 0.165 0.000 0.968 49 T HN 0.269 nan 8.240 nan 0.000 0.521 50 N N 3.386 122.096 118.700 0.016 0.000 2.508 50 N HA 0.044 4.746 4.740 -0.063 0.000 0.253 50 N C 1.072 176.561 175.510 -0.035 0.000 1.145 50 N CA -0.245 52.801 53.050 -0.007 0.000 0.973 50 N CB 0.244 38.727 38.487 -0.006 0.000 1.305 50 N HN 0.441 nan 8.380 nan 0.000 0.506 51 M N 0.890 120.451 119.600 -0.065 0.000 2.099 51 M HA -0.120 4.322 4.480 -0.063 0.000 0.262 51 M C 2.018 178.230 176.300 -0.146 0.000 1.067 51 M CA 0.878 56.081 55.300 -0.162 0.000 1.124 51 M CB -1.354 31.143 32.600 -0.172 0.000 1.353 51 M HN 0.428 nan 8.290 nan 0.000 0.410 52 S N 0.291 115.946 115.700 -0.075 0.000 2.404 52 S HA -0.245 4.187 4.470 -0.063 0.000 0.230 52 S C 2.081 176.665 174.600 -0.026 0.000 1.046 52 S CA 2.083 60.261 58.200 -0.038 0.000 1.135 52 S CB -0.343 62.847 63.200 -0.015 0.000 1.056 52 S HN 0.411 nan 8.310 nan 0.000 0.426 53 R N 0.428 120.918 120.500 -0.017 0.000 2.094 53 R HA -0.175 4.127 4.340 -0.063 0.000 0.239 53 R C 2.444 178.748 176.300 0.006 0.000 1.137 53 R CA 2.065 58.166 56.100 0.001 0.000 0.943 53 R CB -0.863 29.437 30.300 -0.001 0.000 0.850 53 R HN 0.463 nan 8.270 nan 0.000 0.433 54 L N 1.612 122.822 121.223 -0.023 0.000 2.081 54 L HA -0.203 4.099 4.340 -0.063 0.000 0.212 54 L C 2.043 178.911 176.870 -0.004 0.000 1.080 54 L CA 1.974 56.802 54.840 -0.019 0.000 0.754 54 L CB -0.318 41.693 42.059 -0.079 0.000 0.893 54 L HN 0.133 nan 8.230 nan 0.000 0.433 55 K N -0.460 119.907 120.400 -0.055 0.000 1.985 55 K HA -0.079 4.203 4.320 -0.063 0.000 0.210 55 K C 2.006 178.693 176.600 0.144 0.000 1.047 55 K CA 1.490 57.808 56.287 0.053 0.000 0.932 55 K CB -0.988 31.527 32.500 0.026 0.000 0.716 55 K HN 0.505 nan 8.250 nan 0.000 0.439 56 G N 1.198 110.062 108.800 0.107 0.000 2.479 56 G HA2 -0.245 3.677 3.960 -0.063 0.000 0.220 56 G HA3 -0.245 3.677 3.960 -0.063 0.000 0.220 56 G C 1.331 176.327 174.900 0.160 0.000 1.115 56 G CA 0.830 46.007 45.100 0.129 0.000 0.757 56 G HN 0.098 nan 8.290 nan 0.000 0.560 57 K N -0.170 120.326 120.400 0.160 0.000 2.098 57 K HA 0.065 4.347 4.320 -0.063 0.000 0.203 57 K C 2.430 179.197 176.600 0.278 0.000 1.051 57 K CA 0.760 57.187 56.287 0.234 0.000 0.957 57 K CB -0.410 32.202 32.500 0.186 0.000 0.738 57 K HN 0.265 nan 8.250 nan 0.000 0.447 58 Q N 1.145 121.054 119.800 0.182 0.000 2.124 58 Q HA -0.061 4.241 4.340 -0.063 0.000 0.202 58 Q C 1.926 177.965 176.000 0.065 0.000 0.977 58 Q CA 1.149 56.966 55.803 0.024 0.000 0.850 58 Q CB -0.207 28.632 28.738 0.169 0.000 0.901 58 Q HN 0.028 nan 8.270 nan 0.000 0.429 59 V N 0.525 120.582 119.914 0.238 0.000 2.244 59 V HA -0.244 3.838 4.120 -0.063 0.000 0.244 59 V C 2.095 178.358 176.094 0.281 0.000 1.042 59 V CA 2.134 64.614 62.300 0.300 0.000 1.006 59 V CB -0.680 31.301 31.823 0.264 0.000 0.641 59 V HN 0.411 nan 8.190 nan 0.000 0.446 60 E N -0.578 119.783 120.200 0.269 0.000 2.086 60 E HA -0.301 4.011 4.350 -0.063 0.000 0.200 60 E C 2.028 178.796 176.600 0.280 0.000 1.012 60 E CA 2.088 58.660 56.400 0.286 0.000 0.812 60 E CB -0.278 29.626 29.700 0.341 0.000 0.743 60 E HN 0.603 nan 8.360 nan 0.000 0.453 61 F N 0.251 120.247 119.950 0.077 0.000 2.084 61 F HA -0.143 4.364 4.527 -0.033 0.000 0.296 61 F C 1.982 177.710 175.800 -0.119 0.000 1.111 61 F CA 1.401 59.219 58.000 -0.304 0.000 1.224 61 F CB -0.431 38.168 39.000 -0.668 0.000 0.991 61 F HN -0.056 nan 8.300 nan 0.000 0.471 62 F N 0.166 120.168 119.950 0.086 0.000 2.095 62 F HA -0.265 4.218 4.527 -0.072 0.000 0.298 62 F C 2.609 178.380 175.800 -0.049 0.000 1.104 62 F CA 0.856 58.857 58.000 0.002 0.000 1.232 62 F CB -0.842 38.181 39.000 0.038 0.000 0.987 62 F HN 0.092 nan 8.300 nan 0.000 0.475 63 A N -0.007 122.965 122.820 0.254 0.000 1.908 63 A HA -0.184 4.098 4.320 -0.063 0.000 0.218 63 A C 2.270 179.854 177.584 -0.001 0.000 1.181 63 A CA 1.853 54.022 52.037 0.220 0.000 0.627 63 A CB -1.170 17.997 19.000 0.280 0.000 0.818 63 A HN 0.367 nan 8.150 nan 0.000 0.445 64 A N -0.485 122.282 122.820 -0.089 0.000 1.929 64 A HA 0.304 4.586 4.320 -0.063 0.000 0.216 64 A C 2.411 179.862 177.584 -0.222 0.000 1.176 64 A CA 1.606 53.544 52.037 -0.164 0.000 0.628 64 A CB -0.819 18.095 19.000 -0.143 0.000 0.816 64 A HN 1.039 nan 8.150 nan 0.000 0.444 65 A N -0.513 122.110 122.820 -0.329 0.000 2.067 65 A HA 0.101 4.383 4.320 -0.063 0.000 0.219 65 A C 1.785 179.307 177.584 -0.102 0.000 1.158 65 A CA 1.127 52.996 52.037 -0.280 0.000 0.661 65 A CB -0.359 18.428 19.000 -0.355 0.000 0.801 65 A HN 0.439 nan 8.150 nan 0.000 0.452 66 L N -1.854 119.347 121.223 -0.037 0.000 2.607 66 L HA 0.247 4.549 4.340 -0.063 0.000 0.228 66 L C 1.521 178.408 176.870 0.029 0.000 1.123 66 L CA 0.712 55.569 54.840 0.028 0.000 0.890 66 L CB -0.131 41.993 42.059 0.108 0.000 1.103 66 L HN 0.578 nan 8.230 nan 0.000 0.468 67 G N -0.118 108.654 108.800 -0.047 0.000 2.184 67 G HA2 -0.203 3.719 3.960 -0.063 0.000 0.206 67 G HA3 -0.203 3.719 3.960 -0.063 0.000 0.206 67 G C 0.680 175.469 174.900 -0.185 0.000 0.995 67 G CA -0.299 44.758 45.100 -0.071 0.000 0.651 67 G HN 0.478 nan 8.290 nan 0.000 0.511 68 G N 0.650 109.233 108.800 -0.360 0.000 2.647 68 G HA2 0.407 4.329 3.960 -0.063 0.000 0.234 68 G HA3 0.407 4.329 3.960 -0.063 0.000 0.234 68 G C -0.196 174.432 174.900 -0.453 0.000 1.252 68 G CA 0.272 44.869 45.100 -0.837 0.000 0.846 68 G HN 0.247 nan 8.290 nan 0.000 0.589 69 P HA 0.108 nan 4.420 nan 0.000 0.235 69 P C 0.198 177.409 177.300 -0.148 0.000 1.177 69 P CA 0.512 63.482 63.100 -0.216 0.000 0.785 69 P CB 0.588 32.190 31.700 -0.163 0.000 0.885 70 E N 1.681 121.788 120.200 -0.156 0.000 2.249 70 E HA 0.317 4.629 4.350 -0.063 0.000 0.280 70 E C -2.062 174.508 176.600 -0.050 0.000 1.016 70 E CA -2.381 53.972 56.400 -0.078 0.000 0.830 70 E CB 0.456 30.126 29.700 -0.050 0.000 1.081 70 E HN 0.221 nan 8.360 nan 0.000 0.395 71 P HA 0.049 nan 4.420 nan 0.000 0.274 71 P C -0.533 176.821 177.300 0.090 0.000 1.237 71 P CA -0.383 62.731 63.100 0.023 0.000 0.793 71 P CB 0.362 32.070 31.700 0.013 0.000 0.977 72 Y N 1.454 121.748 120.300 -0.010 0.000 2.402 72 Y HA 0.186 4.689 4.550 -0.079 0.000 0.333 72 Y C 1.312 177.244 175.900 0.053 0.000 1.076 72 Y CA 0.456 58.583 58.100 0.044 0.000 1.299 72 Y CB 0.414 38.924 38.460 0.084 0.000 1.197 72 Y HN 0.420 nan 8.280 nan 0.000 0.517 73 T N 1.808 116.150 114.554 -0.354 0.000 3.085 73 T HA 0.385 4.697 4.350 -0.063 0.000 0.264 73 T C 0.862 175.208 174.700 -0.589 0.000 1.019 73 T CA 0.074 61.951 62.100 -0.371 0.000 0.910 73 T CB -0.442 68.327 68.868 -0.165 0.000 1.059 73 T HN 0.736 nan 8.240 nan 0.000 0.542 74 G N 1.289 109.305 108.800 -1.306 0.000 2.525 74 G HA2 0.568 4.490 3.960 -0.063 0.000 0.276 74 G HA3 0.568 4.490 3.960 -0.063 0.000 0.276 74 G C 0.100 174.706 174.900 -0.491 0.000 1.388 74 G CA -0.449 44.154 45.100 -0.828 0.000 1.050 74 G HN 0.681 nan 8.290 nan 0.000 0.520 75 A N -0.157 122.607 122.820 -0.093 0.000 2.302 75 A HA 0.702 4.984 4.320 -0.063 0.000 0.285 75 A C -2.152 175.560 177.584 0.214 0.000 1.105 75 A CA -1.101 50.950 52.037 0.024 0.000 0.816 75 A CB 0.468 19.472 19.000 0.005 0.000 1.067 75 A HN 0.462 nan 8.150 nan 0.000 0.489 76 P HA 0.113 nan 4.420 nan 0.000 0.272 76 P C 1.002 178.387 177.300 0.141 0.000 1.223 76 P CA -0.421 62.815 63.100 0.226 0.000 0.784 76 P CB 0.334 32.124 31.700 0.150 0.000 0.923 77 M N 1.533 121.197 119.600 0.107 0.000 2.080 77 M HA -0.187 4.255 4.480 -0.063 0.000 0.260 77 M C 1.873 178.281 176.300 0.179 0.000 1.068 77 M CA 2.123 57.483 55.300 0.100 0.000 1.109 77 M CB -1.482 31.109 32.600 -0.016 0.000 1.342 77 M HN 0.447 nan 8.290 nan 0.000 0.405 78 K N 0.065 120.523 120.400 0.097 0.000 2.026 78 K HA -0.198 4.084 4.320 -0.063 0.000 0.208 78 K C 2.160 178.802 176.600 0.070 0.000 1.048 78 K CA 1.498 57.829 56.287 0.074 0.000 0.929 78 K CB -0.158 32.367 32.500 0.041 0.000 0.713 78 K HN 0.346 nan 8.250 nan 0.000 0.439 79 Q N 0.299 120.131 119.800 0.053 0.000 2.050 79 Q HA -0.159 4.143 4.340 -0.063 0.000 0.202 79 Q C 2.072 178.069 176.000 -0.005 0.000 0.980 79 Q CA 1.749 57.567 55.803 0.025 0.000 0.840 79 Q CB -0.141 28.610 28.738 0.022 0.000 0.898 79 Q HN 0.301 nan 8.270 nan 0.000 0.424 80 V N 0.285 120.182 119.914 -0.029 0.000 2.392 80 V HA -0.263 3.819 4.120 -0.063 0.000 0.249 80 V C 0.941 176.855 176.094 -0.300 0.000 1.059 80 V CA 2.409 64.600 62.300 -0.183 0.000 1.051 80 V CB -0.304 31.351 31.823 -0.280 0.000 0.658 80 V HN 0.499 nan 8.190 nan 0.000 0.455 81 H N -1.667 117.384 119.070 -0.032 0.000 2.755 81 H HA 0.330 4.846 4.556 -0.066 0.000 0.273 81 H C 1.060 176.371 175.328 -0.028 0.000 1.055 81 H CA -0.244 55.777 56.048 -0.046 0.000 1.191 81 H CB 0.186 29.910 29.762 -0.064 0.000 1.536 81 H HN 0.471 nan 8.280 nan 0.000 0.529 82 Q N 0.773 120.614 119.800 0.068 0.000 2.286 82 Q HA 0.141 4.443 4.340 -0.063 0.000 0.290 82 Q C 0.726 176.746 176.000 0.032 0.000 1.049 82 Q CA 0.856 56.684 55.803 0.043 0.000 0.923 82 Q CB 0.286 29.040 28.738 0.026 0.000 1.183 82 Q HN 0.702 nan 8.270 nan 0.000 0.383 83 G N 3.628 112.450 108.800 0.037 0.000 2.160 83 G HA2 -0.313 3.609 3.960 -0.063 0.000 0.251 83 G HA3 -0.313 3.609 3.960 -0.063 0.000 0.251 83 G C 0.463 175.392 174.900 0.050 0.000 1.008 83 G CA 0.518 45.638 45.100 0.034 0.000 0.724 83 G HN 0.750 nan 8.290 nan 0.000 0.514 84 R N -0.399 120.147 120.500 0.077 0.000 2.397 84 R HA 0.409 4.711 4.340 -0.063 0.000 0.241 84 R C 1.949 178.371 176.300 0.203 0.000 0.914 84 R CA 0.582 56.765 56.100 0.138 0.000 1.071 84 R CB 0.360 30.754 30.300 0.157 0.000 1.116 84 R HN 1.219 nan 8.270 nan 0.000 0.524 85 G N 1.890 110.772 108.800 0.138 0.000 2.198 85 G HA2 -0.288 3.634 3.960 -0.063 0.000 0.260 85 G HA3 -0.288 3.634 3.960 -0.063 0.000 0.260 85 G C 0.117 175.142 174.900 0.208 0.000 1.025 85 G CA -0.067 45.127 45.100 0.156 0.000 0.769 85 G HN 0.254 nan 8.290 nan 0.000 0.507 86 I N 2.134 122.778 120.570 0.125 0.000 2.517 86 I HA 0.268 4.400 4.170 -0.063 0.000 0.285 86 I C 1.496 177.729 176.117 0.192 0.000 1.106 86 I CA 0.676 62.023 61.300 0.079 0.000 1.402 86 I CB 0.680 38.599 38.000 -0.134 0.000 1.399 86 I HN 0.350 nan 8.210 nan 0.000 0.535 87 T N 3.426 118.226 114.554 0.410 0.000 2.912 87 T HA 0.251 4.563 4.350 -0.063 0.000 0.280 87 T C 1.118 175.889 174.700 0.119 0.000 0.989 87 T CA -0.945 61.262 62.100 0.178 0.000 0.995 87 T CB 1.317 70.242 68.868 0.095 0.000 1.077 87 T HN 0.378 nan 8.240 nan 0.000 0.531 88 M N 0.429 120.068 119.600 0.066 0.000 2.435 88 M HA -0.067 4.375 4.480 -0.063 0.000 0.262 88 M C 1.883 178.258 176.300 0.126 0.000 1.065 88 M CA 1.420 56.768 55.300 0.080 0.000 1.076 88 M CB -1.626 30.997 32.600 0.038 0.000 1.403 88 M HN 0.968 nan 8.290 nan 0.000 0.454 89 H N -0.786 118.256 119.070 -0.047 0.000 2.363 89 H HA -0.081 4.437 4.556 -0.063 0.000 0.301 89 H C 1.722 176.987 175.328 -0.105 0.000 1.074 89 H CA 2.275 58.256 56.048 -0.113 0.000 1.354 89 H CB -0.163 29.463 29.762 -0.228 0.000 1.397 89 H HN 0.488 nan 8.280 nan 0.000 0.516 90 H N -1.523 117.467 119.070 -0.134 0.000 2.333 90 H HA -0.035 4.483 4.556 -0.064 0.000 0.302 90 H C 1.854 177.096 175.328 -0.144 0.000 1.075 90 H CA 1.189 57.105 56.048 -0.221 0.000 1.348 90 H CB -0.353 29.305 29.762 -0.174 0.000 1.393 90 H HN 0.297 nan 8.280 nan 0.000 0.509 91 F N 1.773 121.692 119.950 -0.051 0.000 2.063 91 F HA -0.333 4.154 4.527 -0.067 0.000 0.298 91 F C 2.381 178.137 175.800 -0.073 0.000 1.109 91 F CA 1.823 59.781 58.000 -0.070 0.000 1.212 91 F CB -0.506 38.458 39.000 -0.061 0.000 0.973 91 F HN 0.004 nan 8.300 nan 0.000 0.480 92 S N 1.061 116.774 115.700 0.022 0.000 2.359 92 S HA -0.210 4.222 4.470 -0.063 0.000 0.224 92 S C 2.157 176.658 174.600 -0.164 0.000 1.035 92 S CA 1.621 59.784 58.200 -0.061 0.000 1.018 92 S CB -0.727 62.489 63.200 0.026 0.000 0.876 92 S HN 0.389 nan 8.310 nan 0.000 0.448 93 L N 1.123 122.200 121.223 -0.243 0.000 1.970 93 L HA -0.135 4.167 4.340 -0.063 0.000 0.212 93 L C 2.449 179.015 176.870 -0.507 0.000 1.071 93 L CA 1.265 55.891 54.840 -0.356 0.000 0.751 93 L CB -1.150 40.663 42.059 -0.410 0.000 0.889 93 L HN 0.213 nan 8.230 nan 0.000 0.432 94 V N 0.289 119.970 119.914 -0.389 0.000 2.282 94 V HA -0.355 3.727 4.120 -0.063 0.000 0.249 94 V C 2.794 178.827 176.094 -0.102 0.000 1.057 94 V CA 1.945 64.091 62.300 -0.256 0.000 1.032 94 V CB -1.016 30.728 31.823 -0.133 0.000 0.645 94 V HN 0.520 nan 8.190 nan 0.000 0.447 95 A N 0.482 123.148 122.820 -0.257 0.000 1.834 95 A HA -0.163 4.119 4.320 -0.063 0.000 0.216 95 A C 2.533 180.092 177.584 -0.042 0.000 1.203 95 A CA 2.286 54.198 52.037 -0.208 0.000 0.621 95 A CB -1.649 17.168 19.000 -0.305 0.000 0.841 95 A HN 0.565 nan 8.150 nan 0.000 0.446 96 G N -0.924 107.862 108.800 -0.024 0.000 2.663 96 G HA2 -0.406 3.516 3.960 -0.063 0.000 0.222 96 G HA3 -0.406 3.516 3.960 -0.063 0.000 0.222 96 G C 1.400 176.438 174.900 0.231 0.000 1.146 96 G CA 1.914 47.071 45.100 0.096 0.000 0.764 96 G HN 0.694 nan 8.290 nan 0.000 0.608 97 H N -0.577 118.504 119.070 0.020 0.000 2.363 97 H HA 0.097 4.615 4.556 -0.064 0.000 0.301 97 H C 2.355 177.788 175.328 0.176 0.000 1.074 97 H CA 0.793 56.870 56.048 0.048 0.000 1.354 97 H CB -0.867 28.863 29.762 -0.054 0.000 1.397 97 H HN 0.281 nan 8.280 nan 0.000 0.516 98 L N 1.003 122.475 121.223 0.415 0.000 1.978 98 L HA -0.227 4.075 4.340 -0.063 0.000 0.218 98 L C 2.420 179.288 176.870 -0.003 0.000 1.075 98 L CA 2.183 57.087 54.840 0.108 0.000 0.767 98 L CB -1.247 40.696 42.059 -0.193 0.000 0.890 98 L HN 0.254 nan 8.230 nan 0.000 0.434 99 A N -0.719 122.096 122.820 -0.007 0.000 1.884 99 A HA -0.295 3.987 4.320 -0.063 0.000 0.219 99 A C 1.985 179.561 177.584 -0.014 0.000 1.197 99 A CA 2.230 54.251 52.037 -0.028 0.000 0.637 99 A CB -1.133 17.859 19.000 -0.013 0.000 0.827 99 A HN 0.639 nan 8.150 nan 0.000 0.450 100 D N -0.113 120.295 120.400 0.014 0.000 2.178 100 D HA -0.034 4.568 4.640 -0.063 0.000 0.201 100 D C 2.066 178.357 176.300 -0.014 0.000 0.980 100 D CA 1.470 55.465 54.000 -0.009 0.000 0.842 100 D CB -0.402 40.379 40.800 -0.032 0.000 0.948 100 D HN 0.494 nan 8.370 nan 0.000 0.472 101 A N 0.253 123.079 122.820 0.010 0.000 1.970 101 A HA 0.014 4.296 4.320 -0.063 0.000 0.216 101 A C 2.304 179.870 177.584 -0.029 0.000 1.170 101 A CA 0.424 52.468 52.037 0.011 0.000 0.645 101 A CB -0.469 18.582 19.000 0.084 0.000 0.816 101 A HN 0.161 nan 8.150 nan 0.000 0.447 102 L N -0.878 120.309 121.223 -0.060 0.000 2.109 102 L HA -0.104 4.198 4.340 -0.063 0.000 0.207 102 L C 2.713 179.546 176.870 -0.062 0.000 1.086 102 L CA 1.508 56.296 54.840 -0.087 0.000 0.760 102 L CB -0.948 41.039 42.059 -0.121 0.000 0.910 102 L HN 0.270 nan 8.230 nan 0.000 0.437 103 T N 0.382 114.907 114.554 -0.048 0.000 2.580 103 T HA -0.259 4.053 4.350 -0.063 0.000 0.265 103 T C 1.959 176.638 174.700 -0.035 0.000 1.063 103 T CA 1.676 63.753 62.100 -0.038 0.000 1.170 103 T CB -0.413 68.436 68.868 -0.031 0.000 0.863 103 T HN 0.438 nan 8.240 nan 0.000 0.418 104 A N 0.931 123.732 122.820 -0.031 0.000 2.194 104 A HA 0.104 4.386 4.320 -0.063 0.000 0.220 104 A C 2.269 179.835 177.584 -0.030 0.000 1.162 104 A CA 1.725 53.745 52.037 -0.028 0.000 0.674 104 A CB -0.733 18.252 19.000 -0.025 0.000 0.789 104 A HN 0.552 nan 8.150 nan 0.000 0.470 105 A N -2.481 120.316 122.820 -0.037 0.000 2.220 105 A HA 0.450 4.732 4.320 -0.063 0.000 0.211 105 A C 1.741 179.299 177.584 -0.044 0.000 1.176 105 A CA 1.110 53.121 52.037 -0.042 0.000 0.834 105 A CB -0.375 18.593 19.000 -0.054 0.000 0.868 105 A HN 1.818 nan 8.150 nan 0.000 0.488 106 G N -1.337 107.438 108.800 -0.042 0.000 2.159 106 G HA2 -0.169 3.753 3.960 -0.063 0.000 0.227 106 G HA3 -0.169 3.753 3.960 -0.063 0.000 0.227 106 G C 0.132 175.006 174.900 -0.044 0.000 0.986 106 G CA -0.035 45.042 45.100 -0.039 0.000 0.651 106 G HN 0.728 nan 8.290 nan 0.000 0.523 107 V N 2.064 121.946 119.914 -0.052 0.000 2.585 107 V HA 0.307 4.389 4.120 -0.063 0.000 0.296 107 V C -1.217 174.850 176.094 -0.046 0.000 1.035 107 V CA -0.838 61.429 62.300 -0.056 0.000 1.084 107 V CB 0.908 32.687 31.823 -0.073 0.000 0.953 107 V HN 0.171 nan 8.190 nan 0.000 0.483 108 P HA 0.003 nan 4.420 nan 0.000 0.261 108 P C 1.013 178.293 177.300 -0.034 0.000 1.183 108 P CA 0.386 63.466 63.100 -0.033 0.000 0.761 108 P CB 0.550 32.232 31.700 -0.029 0.000 0.785 109 S N 2.800 118.483 115.700 -0.029 0.000 2.407 109 S HA -0.277 4.155 4.470 -0.063 0.000 0.235 109 S C 1.315 175.899 174.600 -0.027 0.000 1.036 109 S CA 1.730 59.913 58.200 -0.028 0.000 1.013 109 S CB -0.709 62.479 63.200 -0.021 0.000 0.820 109 S HN 0.422 nan 8.310 nan 0.000 0.476 110 E N 0.858 121.044 120.200 -0.024 0.000 2.107 110 E HA -0.006 4.306 4.350 -0.063 0.000 0.191 110 E C 2.281 178.866 176.600 -0.025 0.000 0.982 110 E CA 1.589 57.977 56.400 -0.021 0.000 0.809 110 E CB -0.773 28.917 29.700 -0.017 0.000 0.756 110 E HN 0.592 nan 8.360 nan 0.000 0.459 111 T N 0.808 115.344 114.554 -0.031 0.000 2.857 111 T HA -0.016 4.296 4.350 -0.063 0.000 0.266 111 T C 1.883 176.553 174.700 -0.051 0.000 1.048 111 T CA 0.624 62.702 62.100 -0.038 0.000 1.139 111 T CB -0.190 68.653 68.868 -0.041 0.000 0.874 111 T HN 0.072 nan 8.240 nan 0.000 0.455 112 I N 1.292 121.829 120.570 -0.056 0.000 2.151 112 I HA -0.235 3.897 4.170 -0.063 0.000 0.243 112 I C 2.708 178.791 176.117 -0.055 0.000 1.080 112 I CA 1.256 62.515 61.300 -0.068 0.000 1.339 112 I CB -0.685 37.278 38.000 -0.061 0.000 1.039 112 I HN 0.226 nan 8.210 nan 0.000 0.409 113 T N -0.277 114.255 114.554 -0.037 0.000 2.759 113 T HA -0.239 4.073 4.350 -0.063 0.000 0.269 113 T C 1.823 176.510 174.700 -0.021 0.000 1.042 113 T CA 1.417 63.503 62.100 -0.024 0.000 1.140 113 T CB -0.239 68.619 68.868 -0.016 0.000 0.864 113 T HN 0.400 nan 8.240 nan 0.000 0.455 114 E N 0.210 120.395 120.200 -0.025 0.000 2.077 114 E HA -0.083 4.229 4.350 -0.063 0.000 0.193 114 E C 2.159 178.746 176.600 -0.023 0.000 0.989 114 E CA 0.837 57.226 56.400 -0.019 0.000 0.800 114 E CB -0.134 29.554 29.700 -0.019 0.000 0.746 114 E HN 0.491 nan 8.360 nan 0.000 0.452 115 I N 0.871 121.414 120.570 -0.044 0.000 2.142 115 I HA -0.303 3.829 4.170 -0.063 0.000 0.240 115 I C 2.351 178.445 176.117 -0.038 0.000 1.078 115 I CA 0.921 62.185 61.300 -0.060 0.000 1.343 115 I CB -0.251 37.673 38.000 -0.127 0.000 1.046 115 I HN 0.169 nan 8.210 nan 0.000 0.405 116 L N 0.517 121.714 121.223 -0.043 0.000 2.187 116 L HA -0.160 4.142 4.340 -0.063 0.000 0.213 116 L C 2.615 179.500 176.870 0.026 0.000 1.100 116 L CA 1.357 56.186 54.840 -0.017 0.000 0.765 116 L CB -1.185 40.859 42.059 -0.025 0.000 0.904 116 L HN 0.345 nan 8.230 nan 0.000 0.437 117 G N -0.033 108.778 108.800 0.018 0.000 2.402 117 G HA2 -0.214 3.708 3.960 -0.063 0.000 0.216 117 G HA3 -0.214 3.708 3.960 -0.063 0.000 0.216 117 G C 1.669 176.596 174.900 0.044 0.000 1.162 117 G CA 0.998 46.117 45.100 0.031 0.000 0.777 117 G HN 0.328 nan 8.290 nan 0.000 0.539 118 V N -0.563 119.374 119.914 0.039 0.000 2.719 118 V HA 0.159 4.241 4.120 -0.063 0.000 0.252 118 V C 2.393 178.540 176.094 0.088 0.000 1.065 118 V CA 1.208 63.535 62.300 0.045 0.000 1.086 118 V CB -0.234 31.602 31.823 0.021 0.000 0.700 118 V HN 0.381 nan 8.190 nan 0.000 0.467 119 I N 0.806 121.448 120.570 0.119 0.000 3.035 119 I HA 0.162 4.294 4.170 -0.063 0.000 0.271 119 I C 2.793 179.068 176.117 0.263 0.000 1.190 119 I CA 0.951 62.374 61.300 0.205 0.000 1.472 119 I CB -0.522 37.604 38.000 0.210 0.000 1.116 119 I HN 0.338 nan 8.210 nan 0.000 0.443 120 A N 1.971 124.924 122.820 0.223 0.000 2.019 120 A HA -0.056 4.226 4.320 -0.063 0.000 0.219 120 A C -0.763 176.953 177.584 0.220 0.000 1.164 120 A CA 1.172 53.401 52.037 0.320 0.000 0.644 120 A CB -1.693 17.429 19.000 0.203 0.000 0.805 120 A HN 0.276 nan 8.150 nan 0.000 0.449 121 P HA 0.220 nan 4.420 nan 0.000 0.249 121 P C 0.165 177.484 177.300 0.032 0.000 1.593 121 P CA 0.410 63.540 63.100 0.049 0.000 0.896 121 P CB -0.108 31.619 31.700 0.046 0.000 1.581 122 L N -1.988 119.260 121.223 0.042 0.000 3.086 122 L HA 0.346 4.648 4.340 -0.063 0.000 0.274 122 L C 1.992 178.731 176.870 -0.218 0.000 1.184 122 L CA 0.133 54.978 54.840 0.009 0.000 1.002 122 L CB -0.139 42.013 42.059 0.155 0.000 1.383 122 L HN -0.147 nan 8.230 nan 0.000 0.582 123 A N 0.450 122.876 122.820 -0.657 0.000 2.216 123 A HA -0.066 4.216 4.320 -0.063 0.000 0.214 123 A C 2.096 179.365 177.584 -0.526 0.000 1.160 123 A CA 1.556 52.859 52.037 -1.223 0.000 0.725 123 A CB -0.567 17.231 19.000 -2.002 0.000 0.784 123 A HN 0.272 nan 8.150 nan 0.000 0.472 124 V N -2.562 117.168 119.914 -0.307 0.000 2.591 124 V HA -0.111 3.971 4.120 -0.063 0.000 0.249 124 V C 1.565 177.585 176.094 -0.124 0.000 1.053 124 V CA 1.866 64.063 62.300 -0.171 0.000 1.068 124 V CB -0.590 31.172 31.823 -0.102 0.000 0.689 124 V HN 0.408 nan 8.190 nan 0.000 0.462 125 D N 0.935 121.264 120.400 -0.118 0.000 2.201 125 D HA 0.032 4.634 4.640 -0.063 0.000 0.209 125 D C 2.246 178.490 176.300 -0.094 0.000 0.961 125 D CA 1.339 55.300 54.000 -0.066 0.000 0.861 125 D CB 0.190 40.979 40.800 -0.019 0.000 0.997 125 D HN 0.448 nan 8.370 nan 0.000 0.486 126 V N 0.810 120.603 119.914 -0.202 0.000 2.809 126 V HA -0.054 4.028 4.120 -0.063 0.000 0.256 126 V C 1.123 177.111 176.094 -0.177 0.000 1.080 126 V CA 1.066 63.188 62.300 -0.296 0.000 1.102 126 V CB -0.257 31.323 31.823 -0.405 0.000 0.705 126 V HN 0.069 nan 8.190 nan 0.000 0.475 127 T N -0.929 113.522 114.554 -0.171 0.000 2.859 127 T HA 0.406 4.718 4.350 -0.063 0.000 0.281 127 T C 0.879 175.548 174.700 -0.053 0.000 1.005 127 T CA -0.040 61.992 62.100 -0.114 0.000 1.025 127 T CB 1.959 70.721 68.868 -0.176 0.000 0.977 127 T HN 0.181 nan 8.240 nan 0.000 0.458 128 S N 1.157 116.853 115.700 -0.008 0.000 2.807 128 S HA 0.340 4.772 4.470 -0.063 0.000 0.247 128 S C 1.019 175.628 174.600 0.015 0.000 1.078 128 S CA -0.230 57.976 58.200 0.010 0.000 0.867 128 S CB 0.351 63.572 63.200 0.035 0.000 0.797 128 S HN 0.823 nan 8.310 nan 0.000 0.515 129 G N 0.861 109.681 108.800 0.034 0.000 2.437 129 G HA2 0.443 4.365 3.960 -0.063 0.000 0.319 129 G HA3 0.443 4.365 3.960 -0.063 0.000 0.319 129 G C 0.206 175.118 174.900 0.019 0.000 1.158 129 G CA -0.297 44.823 45.100 0.034 0.000 0.899 129 G HN 0.106 nan 8.290 nan 0.000 0.502 130 E N 0.316 120.524 120.200 0.013 0.000 2.076 130 E HA -0.059 4.253 4.350 -0.063 0.000 0.190 130 E C 1.716 178.321 176.600 0.008 0.000 0.979 130 E CA 0.725 57.126 56.400 0.003 0.000 0.807 130 E CB -0.327 29.373 29.700 -0.000 0.000 0.761 130 E HN 0.499 nan 8.360 nan 0.000 0.454 131 S N 0.900 116.607 115.700 0.012 0.000 2.563 131 S HA 0.113 4.545 4.470 -0.063 0.000 0.284 131 S C 0.712 175.321 174.600 0.014 0.000 1.331 131 S CA -0.010 58.192 58.200 0.003 0.000 1.047 131 S CB 1.007 64.201 63.200 -0.010 0.000 0.859 131 S HN 0.068 nan 8.310 nan 0.000 0.514 132 T N -0.368 114.189 114.554 0.005 0.000 3.043 132 T HA 0.167 4.479 4.350 -0.063 0.000 0.272 132 T C 0.161 174.823 174.700 -0.063 0.000 0.990 132 T CA -0.197 61.935 62.100 0.054 0.000 0.897 132 T CB -0.073 68.835 68.868 0.066 0.000 1.111 132 T HN 0.818 nan 8.240 nan 0.000 0.529 133 T N 1.937 116.390 114.554 -0.168 0.000 2.723 133 T HA 0.702 5.014 4.350 -0.063 0.000 0.297 133 T C 0.494 174.909 174.700 -0.475 0.000 0.925 133 T CA -0.748 61.208 62.100 -0.240 0.000 1.030 133 T CB 0.982 69.776 68.868 -0.124 0.000 0.905 133 T HN 0.325 nan 8.240 nan 0.000 0.502 134 A N 5.855 128.288 122.820 -0.645 0.000 2.531 134 A HA 0.522 4.804 4.320 -0.063 0.000 0.236 134 A C -1.002 176.438 177.584 -0.240 0.000 1.062 134 A CA -0.907 50.748 52.037 -0.636 0.000 0.760 134 A CB -0.459 18.382 19.000 -0.265 0.000 0.995 134 A HN 0.762 nan 8.150 nan 0.000 0.501 135 P HA 0.585 nan 4.420 nan 0.000 0.321 135 P C -0.263 177.032 177.300 -0.009 0.000 1.304 135 P CA -0.448 62.623 63.100 -0.048 0.000 0.759 135 P CB 0.774 32.468 31.700 -0.010 0.000 1.385 136 V N 0.000 119.917 119.914 0.005 0.000 2.409 136 V HA 0.000 4.082 4.120 -0.063 0.000 0.244 136 V CA 0.000 62.309 62.300 0.015 0.000 1.235 136 V CB 0.000 31.828 31.823 0.008 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556