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 1gtz_1_G DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.014 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.312 30.300 0.020 0.000 0.687 3 S N 1.979 117.685 115.700 0.011 0.000 2.632 3 S HA 0.255 4.723 4.470 -0.004 0.000 0.271 3 S C 0.973 175.582 174.600 0.015 0.000 1.260 3 S CA -0.701 57.507 58.200 0.013 0.000 1.010 3 S CB 1.245 64.453 63.200 0.013 0.000 0.965 3 S HN 0.510 nan 8.310 nan 0.000 0.534 4 L N 1.786 123.023 121.223 0.023 0.000 2.201 4 L HA 0.091 4.429 4.340 -0.004 0.000 0.212 4 L C 2.763 179.646 176.870 0.023 0.000 1.105 4 L CA 1.932 56.789 54.840 0.029 0.000 0.775 4 L CB -1.276 40.811 42.059 0.047 0.000 0.913 4 L HN 0.984 nan 8.230 nan 0.000 0.440 5 A N -0.659 122.173 122.820 0.020 0.000 1.969 5 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 5 A C 2.072 179.656 177.584 -0.000 0.000 1.169 5 A CA 1.934 53.978 52.037 0.012 0.000 0.635 5 A CB -0.645 18.363 19.000 0.013 0.000 0.810 5 A HN 0.584 nan 8.150 nan 0.000 0.445 6 N N -1.123 117.575 118.700 -0.003 0.000 2.415 6 N HA 0.370 5.108 4.740 -0.004 0.000 0.176 6 N C 0.094 175.584 175.510 -0.034 0.000 1.042 6 N CA 0.400 53.441 53.050 -0.015 0.000 0.902 6 N CB 0.237 38.718 38.487 -0.010 0.000 0.986 6 N HN 0.494 nan 8.380 nan 0.000 0.447 7 A N 0.590 123.388 122.820 -0.037 0.000 2.605 7 A HA 0.445 4.762 4.320 -0.004 0.000 0.294 7 A C -2.802 174.743 177.584 -0.065 0.000 1.062 7 A CA -1.171 50.815 52.037 -0.085 0.000 0.682 7 A CB 1.120 20.062 19.000 -0.096 0.000 1.278 7 A HN -0.187 nan 8.150 nan 0.000 0.410 8 P HA 0.428 nan 4.420 nan 0.000 0.274 8 P C -0.569 176.787 177.300 0.094 0.000 1.237 8 P CA -0.063 63.030 63.100 -0.013 0.000 0.793 8 P CB 0.518 32.205 31.700 -0.022 0.000 0.977 9 I N 1.894 122.535 120.570 0.119 0.000 2.416 9 I HA 0.198 4.366 4.170 -0.004 0.000 0.288 9 I C 1.212 177.431 176.117 0.170 0.000 1.051 9 I CA -0.343 61.038 61.300 0.136 0.000 1.375 9 I CB 0.350 38.405 38.000 0.093 0.000 1.407 9 I HN 0.250 nan 8.210 nan 0.000 0.516 10 M N 7.668 127.342 119.600 0.124 0.000 2.146 10 M HA 0.425 4.902 4.480 -0.004 0.000 0.357 10 M C -0.993 175.278 176.300 -0.049 0.000 1.261 10 M CA -0.070 55.207 55.300 -0.039 0.000 1.106 10 M CB 0.507 32.925 32.600 -0.304 0.000 1.612 10 M HN 0.474 nan 8.290 nan 0.000 0.470 11 I N 6.917 127.437 120.570 -0.085 0.000 2.359 11 I HA 0.319 4.487 4.170 -0.004 0.000 0.284 11 I C -1.002 174.927 176.117 -0.313 0.000 1.018 11 I CA -0.441 60.773 61.300 -0.145 0.000 1.173 11 I CB 1.081 39.032 38.000 -0.082 0.000 1.326 11 I HN 0.644 nan 8.210 nan 0.000 0.462 12 L N 6.877 127.989 121.223 -0.184 0.000 2.322 12 L HA 0.532 4.870 4.340 -0.004 0.000 0.281 12 L C -0.437 176.376 176.870 -0.095 0.000 1.014 12 L CA -0.604 54.168 54.840 -0.115 0.000 0.815 12 L CB 1.544 43.605 42.059 0.003 0.000 1.247 12 L HN 0.563 nan 8.230 nan 0.000 0.421 13 N N 1.877 120.533 118.700 -0.074 0.000 2.354 13 N HA 0.368 5.106 4.740 -0.004 0.000 0.287 13 N C -0.078 175.451 175.510 0.032 0.000 1.016 13 N CA -0.287 52.749 53.050 -0.024 0.000 0.871 13 N CB 2.728 41.179 38.487 -0.060 0.000 1.299 13 N HN 0.743 nan 8.380 nan 0.000 0.482 14 G N 1.598 110.406 108.800 0.014 0.000 2.516 14 G HA2 0.269 4.227 3.960 -0.004 0.000 0.276 14 G HA3 0.269 4.227 3.960 -0.004 0.000 0.276 14 G C -2.430 172.416 174.900 -0.090 0.000 1.390 14 G CA -0.734 44.359 45.100 -0.012 0.000 1.050 14 G HN 0.279 nan 8.290 nan 0.000 0.519 15 P HA 0.027 nan 4.420 nan 0.000 0.267 15 P C -0.089 177.100 177.300 -0.185 0.000 1.200 15 P CA 0.170 63.119 63.100 -0.252 0.000 0.772 15 P CB 0.660 32.074 31.700 -0.477 0.000 0.855 16 N N -0.155 118.463 118.700 -0.136 0.000 2.967 16 N HA -0.171 4.567 4.740 -0.004 0.000 0.218 16 N C 1.006 176.452 175.510 -0.107 0.000 0.870 16 N CA 0.966 53.948 53.050 -0.113 0.000 1.030 16 N CB -1.678 36.737 38.487 -0.120 0.000 1.027 16 N HN 0.404 nan 8.380 nan 0.000 0.603 17 L N 2.042 123.209 121.223 -0.093 0.000 2.465 17 L HA -0.047 4.291 4.340 -0.004 0.000 0.224 17 L C 2.246 179.105 176.870 -0.017 0.000 1.145 17 L CA 1.037 55.837 54.840 -0.067 0.000 0.834 17 L CB -0.451 41.593 42.059 -0.025 0.000 0.944 17 L HN 0.351 nan 8.230 nan 0.000 0.451 18 N N 1.328 120.023 118.700 -0.007 0.000 2.149 18 N HA -0.227 4.511 4.740 -0.004 0.000 0.188 18 N C 1.490 177.000 175.510 0.001 0.000 1.019 18 N CA 1.480 54.538 53.050 0.013 0.000 0.857 18 N CB -0.429 38.068 38.487 0.017 0.000 0.997 18 N HN 0.417 nan 8.380 nan 0.000 0.426 19 L N 0.447 121.660 121.223 -0.017 0.000 2.612 19 L HA 0.231 4.569 4.340 -0.004 0.000 0.230 19 L C 0.503 177.366 176.870 -0.012 0.000 1.140 19 L CA -0.600 54.232 54.840 -0.013 0.000 0.896 19 L CB -0.257 41.793 42.059 -0.014 0.000 1.065 19 L HN 0.086 nan 8.230 nan 0.000 0.447 20 L N 1.021 122.231 121.223 -0.021 0.000 2.540 20 L HA 0.219 4.556 4.340 -0.004 0.000 0.276 20 L C 1.246 178.124 176.870 0.015 0.000 1.212 20 L CA 1.433 56.267 54.840 -0.010 0.000 0.893 20 L CB 0.488 42.542 42.059 -0.008 0.000 1.138 20 L HN 0.328 nan 8.230 nan 0.000 0.491 21 G N 2.718 111.543 108.800 0.042 0.000 2.253 21 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.251 21 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.251 21 G C 0.818 175.738 174.900 0.033 0.000 0.998 21 G CA 0.642 45.765 45.100 0.038 0.000 0.621 21 G HN 0.651 nan 8.290 nan 0.000 0.524 22 Q N -0.323 119.495 119.800 0.030 0.000 2.402 22 Q HA 0.628 4.966 4.340 -0.004 0.000 0.231 22 Q C 1.110 177.132 176.000 0.037 0.000 0.888 22 Q CA 0.815 56.634 55.803 0.026 0.000 0.938 22 Q CB 0.909 29.657 28.738 0.016 0.000 1.086 22 Q HN 0.891 nan 8.270 nan 0.000 0.543 23 A N 0.849 123.700 122.820 0.052 0.000 2.365 23 A HA 0.373 4.691 4.320 -0.004 0.000 0.318 23 A C -0.726 176.934 177.584 0.127 0.000 1.091 23 A CA -0.512 51.566 52.037 0.069 0.000 0.763 23 A CB 0.871 19.903 19.000 0.054 0.000 1.248 23 A HN 0.257 nan 8.150 nan 0.000 0.442 24 Q N 0.393 120.263 119.800 0.117 0.000 2.431 24 Q HA -0.164 4.174 4.340 -0.004 0.000 0.344 24 Q C -1.602 174.473 176.000 0.125 0.000 1.384 24 Q CA 0.618 56.498 55.803 0.128 0.000 0.984 24 Q CB -1.170 27.687 28.738 0.198 0.000 1.204 24 Q HN 0.713 nan 8.270 nan 0.000 0.392 25 P HA -0.216 nan 4.420 nan 0.000 0.220 25 P C 1.188 178.506 177.300 0.029 0.000 1.148 25 P CA 1.510 64.650 63.100 0.068 0.000 0.803 25 P CB 0.056 31.784 31.700 0.047 0.000 0.782 26 E N 0.348 120.549 120.200 0.001 0.000 2.347 26 E HA -0.081 4.267 4.350 -0.004 0.000 0.196 26 E C 1.808 178.359 176.600 -0.082 0.000 1.008 26 E CA 0.813 57.196 56.400 -0.028 0.000 0.852 26 E CB -0.773 28.912 29.700 -0.025 0.000 0.783 26 E HN 0.342 nan 8.360 nan 0.000 0.505 27 I N -1.239 119.241 120.570 -0.150 0.000 3.300 27 I HA -0.007 4.160 4.170 -0.004 0.000 0.279 27 I C 1.122 176.993 176.117 -0.410 0.000 1.172 27 I CA 0.278 61.358 61.300 -0.366 0.000 1.431 27 I CB 0.210 37.827 38.000 -0.638 0.000 1.240 27 I HN -0.084 nan 8.210 nan 0.000 0.453 28 Y N 1.150 121.467 120.300 0.027 0.000 2.481 28 Y HA 0.504 5.051 4.550 -0.005 0.000 0.247 28 Y C 1.160 177.082 175.900 0.036 0.000 1.151 28 Y CA 0.097 58.220 58.100 0.039 0.000 1.238 28 Y CB 0.488 38.976 38.460 0.047 0.000 1.179 28 Y HN 0.165 nan 8.280 nan 0.000 0.524 29 G N 0.218 109.094 108.800 0.126 0.000 2.728 29 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.294 29 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.294 29 G C 0.318 175.264 174.900 0.076 0.000 1.342 29 G CA -0.148 45.001 45.100 0.083 0.000 0.866 29 G HN 0.104 nan 8.290 nan 0.000 0.534 30 S N 0.188 115.916 115.700 0.047 0.000 2.559 30 S HA 0.263 4.731 4.470 -0.004 0.000 0.226 30 S C 0.151 174.763 174.600 0.020 0.000 1.000 30 S CA 0.070 58.290 58.200 0.033 0.000 0.948 30 S CB 0.366 63.579 63.200 0.021 0.000 0.870 30 S HN 0.624 nan 8.310 nan 0.000 0.497 31 D N 3.714 124.125 120.400 0.019 0.000 2.382 31 D HA 0.209 4.846 4.640 -0.004 0.000 0.245 31 D C 0.765 177.060 176.300 -0.008 0.000 1.120 31 D CA 0.398 54.395 54.000 -0.004 0.000 0.890 31 D CB 1.196 41.989 40.800 -0.011 0.000 1.201 31 D HN 0.304 nan 8.370 nan 0.000 0.433 32 T N -0.904 113.633 114.554 -0.029 0.000 2.788 32 T HA 0.125 4.473 4.350 -0.004 0.000 0.280 32 T C 1.252 175.915 174.700 -0.062 0.000 0.984 32 T CA -0.768 61.311 62.100 -0.035 0.000 0.972 32 T CB 0.848 69.693 68.868 -0.038 0.000 1.039 32 T HN 0.118 nan 8.240 nan 0.000 0.530 33 L N 1.245 122.442 121.223 -0.043 0.000 2.141 33 L HA 0.169 4.506 4.340 -0.004 0.000 0.209 33 L C 2.769 179.538 176.870 -0.168 0.000 1.094 33 L CA 2.130 56.946 54.840 -0.040 0.000 0.763 33 L CB -1.505 40.588 42.059 0.057 0.000 0.908 33 L HN 0.947 nan 8.230 nan 0.000 0.437 34 A N -0.841 121.890 122.820 -0.149 0.000 1.902 34 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 34 A C 1.981 179.418 177.584 -0.245 0.000 1.181 34 A CA 1.829 53.739 52.037 -0.212 0.000 0.623 34 A CB -0.727 18.197 19.000 -0.127 0.000 0.818 34 A HN 0.488 nan 8.150 nan 0.000 0.443 35 D N -0.092 120.203 120.400 -0.174 0.000 2.123 35 D HA -0.123 4.514 4.640 -0.004 0.000 0.196 35 D C 2.086 178.256 176.300 -0.218 0.000 0.992 35 D CA 1.566 55.471 54.000 -0.159 0.000 0.833 35 D CB -0.557 40.182 40.800 -0.102 0.000 0.954 35 D HN 0.233 nan 8.370 nan 0.000 0.455 36 V N 1.090 120.845 119.914 -0.265 0.000 2.343 36 V HA -0.243 3.875 4.120 -0.004 0.000 0.247 36 V C 2.500 178.308 176.094 -0.477 0.000 1.051 36 V CA 1.883 63.974 62.300 -0.348 0.000 1.036 36 V CB -0.518 31.044 31.823 -0.435 0.000 0.654 36 V HN 0.220 nan 8.190 nan 0.000 0.451 37 E N 0.439 120.133 120.200 -0.842 0.000 2.049 37 E HA -0.280 4.068 4.350 -0.004 0.000 0.198 37 E C 2.218 178.532 176.600 -0.476 0.000 1.007 37 E CA 1.683 57.394 56.400 -1.148 0.000 0.809 37 E CB -0.318 28.585 29.700 -1.329 0.000 0.749 37 E HN 0.556 nan 8.360 nan 0.000 0.450 38 A N 0.831 123.452 122.820 -0.333 0.000 1.940 38 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 38 A C 2.217 179.723 177.584 -0.130 0.000 1.176 38 A CA 1.236 53.162 52.037 -0.184 0.000 0.631 38 A CB -0.655 18.258 19.000 -0.145 0.000 0.814 38 A HN 0.342 nan 8.150 nan 0.000 0.446 39 L N -0.939 120.207 121.223 -0.129 0.000 2.046 39 L HA -0.267 4.071 4.340 -0.004 0.000 0.208 39 L C 2.724 179.579 176.870 -0.025 0.000 1.077 39 L CA 1.422 56.221 54.840 -0.069 0.000 0.747 39 L CB -0.690 41.331 42.059 -0.063 0.000 0.896 39 L HN 0.500 nan 8.230 nan 0.000 0.432 40 C N -1.264 118.017 119.300 -0.031 0.000 2.446 40 C HA -0.109 4.349 4.460 -0.004 0.000 0.277 40 C C 2.820 177.839 174.990 0.047 0.000 1.275 40 C CA 0.302 59.354 59.018 0.056 0.000 1.727 40 C CB -0.454 27.373 27.740 0.145 0.000 2.010 40 C HN 0.332 nan 8.230 nan 0.000 0.486 41 V N 1.335 121.245 119.914 -0.007 0.000 2.295 41 V HA -0.255 3.863 4.120 -0.004 0.000 0.246 41 V C 2.558 178.660 176.094 0.012 0.000 1.049 41 V CA 2.272 64.573 62.300 0.001 0.000 1.024 41 V CB -0.668 31.132 31.823 -0.037 0.000 0.648 41 V HN 0.597 nan 8.190 nan 0.000 0.447 42 K N 0.186 120.586 120.400 -0.000 0.000 2.057 42 K HA -0.147 4.171 4.320 -0.004 0.000 0.206 42 K C 2.187 178.810 176.600 0.038 0.000 1.050 42 K CA 1.466 57.759 56.287 0.009 0.000 0.935 42 K CB -0.322 32.175 32.500 -0.005 0.000 0.715 42 K HN 0.404 nan 8.250 nan 0.000 0.439 43 A N 1.150 124.007 122.820 0.062 0.000 1.908 43 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 43 A C 2.332 180.021 177.584 0.174 0.000 1.181 43 A CA 1.985 54.091 52.037 0.116 0.000 0.627 43 A CB -0.808 18.267 19.000 0.125 0.000 0.818 43 A HN 0.506 nan 8.150 nan 0.000 0.445 44 A N -0.313 122.589 122.820 0.136 0.000 1.898 44 A HA 0.240 4.558 4.320 -0.004 0.000 0.216 44 A C 2.491 180.152 177.584 0.130 0.000 1.181 44 A CA 1.823 53.949 52.037 0.149 0.000 0.620 44 A CB -0.994 18.068 19.000 0.103 0.000 0.819 44 A HN 1.087 nan 8.150 nan 0.000 0.442 45 A N 0.047 122.911 122.820 0.073 0.000 1.978 45 A HA 0.104 4.421 4.320 -0.004 0.000 0.220 45 A C 2.378 179.965 177.584 0.004 0.000 1.170 45 A CA 1.995 54.053 52.037 0.035 0.000 0.636 45 A CB -0.909 18.099 19.000 0.013 0.000 0.810 45 A HN 1.124 nan 8.150 nan 0.000 0.448 46 A N -1.731 121.080 122.820 -0.016 0.000 2.178 46 A HA -0.121 4.197 4.320 -0.004 0.000 0.218 46 A C 1.630 178.989 177.584 -0.374 0.000 1.157 46 A CA 1.235 53.179 52.037 -0.155 0.000 0.689 46 A CB -0.659 18.246 19.000 -0.158 0.000 0.787 46 A HN 0.700 nan 8.150 nan 0.000 0.465 47 H N -1.756 117.329 119.070 0.025 0.000 2.594 47 H HA 0.276 4.830 4.556 -0.003 0.000 0.279 47 H C 1.518 176.856 175.328 0.018 0.000 1.042 47 H CA 0.501 56.562 56.048 0.023 0.000 1.177 47 H CB 0.343 30.122 29.762 0.029 0.000 1.524 47 H HN 0.597 nan 8.280 nan 0.000 0.537 48 G N 0.934 109.772 108.800 0.064 0.000 2.159 48 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.256 48 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.256 48 G C 0.695 175.628 174.900 0.055 0.000 0.977 48 G CA 0.222 45.349 45.100 0.046 0.000 0.652 48 G HN 0.693 nan 8.290 nan 0.000 0.531 49 G N -1.181 107.668 108.800 0.082 0.000 2.613 49 G HA2 0.938 4.896 3.960 -0.004 0.000 0.303 49 G HA3 0.938 4.896 3.960 -0.004 0.000 0.303 49 G C 0.028 174.960 174.900 0.054 0.000 1.312 49 G CA 0.643 45.783 45.100 0.068 0.000 1.036 49 G HN 1.407 nan 8.290 nan 0.000 0.513 50 T N -3.341 111.241 114.554 0.048 0.000 2.841 50 T HA 0.703 5.051 4.350 -0.004 0.000 0.296 50 T C -0.584 174.153 174.700 0.061 0.000 1.166 50 T CA -0.310 61.816 62.100 0.042 0.000 1.007 50 T CB 1.351 70.231 68.868 0.021 0.000 1.253 50 T HN 1.573 nan 8.240 nan 0.000 0.511 51 V N -1.622 118.334 119.914 0.070 0.000 2.962 51 V HA 0.844 4.962 4.120 -0.004 0.000 0.313 51 V C -1.649 174.510 176.094 0.108 0.000 1.099 51 V CA -0.844 61.520 62.300 0.107 0.000 0.971 51 V CB 2.079 33.989 31.823 0.145 0.000 1.028 51 V HN 1.025 nan 8.190 nan 0.000 0.430 52 D N 2.454 122.932 120.400 0.130 0.000 2.438 52 D HA 0.349 4.987 4.640 -0.004 0.000 0.257 52 D C -1.354 174.980 176.300 0.057 0.000 1.148 52 D CA -0.249 53.811 54.000 0.100 0.000 0.902 52 D CB 0.893 41.803 40.800 0.182 0.000 1.062 52 D HN 0.572 nan 8.370 nan 0.000 0.518 53 F N 3.681 123.590 119.950 -0.068 0.000 2.405 53 F HA 0.489 5.014 4.527 -0.004 0.000 0.355 53 F C 0.098 175.822 175.800 -0.126 0.000 1.121 53 F CA -0.321 57.633 58.000 -0.076 0.000 1.112 53 F CB 0.511 39.476 39.000 -0.059 0.000 1.126 53 F HN 0.118 nan 8.300 nan 0.000 0.481 54 R N 4.120 124.407 120.500 -0.355 0.000 2.774 54 R HA 0.424 4.762 4.340 -0.004 0.000 0.272 54 R C -1.544 174.696 176.300 -0.101 0.000 1.000 54 R CA -1.177 54.768 56.100 -0.258 0.000 0.906 54 R CB 2.380 32.272 30.300 -0.681 0.000 1.227 54 R HN 0.518 nan 8.270 nan 0.000 0.468 55 Q N 1.247 121.138 119.800 0.152 0.000 2.416 55 Q HA 0.516 4.854 4.340 -0.004 0.000 0.281 55 Q C -1.811 174.400 176.000 0.353 0.000 1.067 55 Q CA -0.343 55.583 55.803 0.204 0.000 0.809 55 Q CB 2.808 31.621 28.738 0.124 0.000 1.418 55 Q HN 0.618 nan 8.270 nan 0.000 0.411 56 S N 2.068 117.898 115.700 0.216 0.000 2.537 56 S HA 0.447 4.914 4.470 -0.004 0.000 0.271 56 S C -0.545 174.051 174.600 -0.006 0.000 1.148 56 S CA -0.488 57.773 58.200 0.102 0.000 0.868 56 S CB 0.974 64.119 63.200 -0.090 0.000 1.115 56 S HN 0.679 nan 8.310 nan 0.000 0.461 57 N N 1.732 120.355 118.700 -0.128 0.000 2.412 57 N HA 0.071 4.809 4.740 -0.004 0.000 0.184 57 N C -0.454 174.931 175.510 -0.208 0.000 1.101 57 N CA 0.440 53.351 53.050 -0.232 0.000 0.881 57 N CB -0.084 38.197 38.487 -0.343 0.000 0.969 57 N HN 0.604 nan 8.380 nan 0.000 0.459 58 H N 0.840 119.943 119.070 0.056 0.000 2.652 58 H HA 0.081 4.634 4.556 -0.004 0.000 0.298 58 H C 1.000 176.272 175.328 -0.093 0.000 1.076 58 H CA -0.114 55.927 56.048 -0.012 0.000 1.360 58 H CB 1.752 31.439 29.762 -0.124 0.000 1.421 58 H HN 0.251 nan 8.280 nan 0.000 0.464 59 E N 3.278 123.390 120.200 -0.146 0.000 2.085 59 E HA -0.148 4.199 4.350 -0.004 0.000 0.194 59 E C 1.997 178.410 176.600 -0.311 0.000 0.994 59 E CA 1.317 57.420 56.400 -0.495 0.000 0.801 59 E CB -0.095 29.120 29.700 -0.808 0.000 0.743 59 E HN 0.880 nan 8.360 nan 0.000 0.453 60 G N 0.439 109.097 108.800 -0.236 0.000 2.422 60 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.218 60 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.218 60 G C 1.410 176.125 174.900 -0.309 0.000 1.140 60 G CA 0.769 45.728 45.100 -0.235 0.000 0.775 60 G HN 0.385 nan 8.290 nan 0.000 0.545 61 E N -0.021 119.963 120.200 -0.360 0.000 2.072 61 E HA -0.040 4.308 4.350 -0.004 0.000 0.191 61 E C 2.474 178.555 176.600 -0.865 0.000 0.985 61 E CA 0.471 56.483 56.400 -0.647 0.000 0.801 61 E CB -0.186 29.089 29.700 -0.708 0.000 0.750 61 E HN 0.438 nan 8.360 nan 0.000 0.452 62 L N 0.185 121.074 121.223 -0.557 0.000 2.046 62 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 62 L C 2.493 179.221 176.870 -0.236 0.000 1.077 62 L CA 0.715 55.378 54.840 -0.295 0.000 0.747 62 L CB -0.400 41.590 42.059 -0.116 0.000 0.896 62 L HN 0.111 nan 8.230 nan 0.000 0.432 63 V N -0.200 119.532 119.914 -0.303 0.000 2.287 63 V HA -0.322 3.796 4.120 -0.004 0.000 0.248 63 V C 2.154 177.905 176.094 -0.572 0.000 1.053 63 V CA 2.045 64.118 62.300 -0.379 0.000 1.027 63 V CB -0.526 31.090 31.823 -0.345 0.000 0.646 63 V HN 0.442 nan 8.190 nan 0.000 0.447 64 D N -1.146 118.984 120.400 -0.451 0.000 2.117 64 D HA -0.170 4.467 4.640 -0.004 0.000 0.197 64 D C 1.956 178.234 176.300 -0.038 0.000 0.987 64 D CA 1.144 54.966 54.000 -0.297 0.000 0.829 64 D CB -0.240 40.428 40.800 -0.220 0.000 0.961 64 D HN 0.528 nan 8.370 nan 0.000 0.460 65 W N 0.956 122.168 121.300 -0.147 0.000 2.388 65 W HA 0.071 4.729 4.660 -0.002 0.000 0.294 65 W C 2.313 178.754 176.519 -0.130 0.000 1.212 65 W CA -0.121 57.154 57.345 -0.116 0.000 1.271 65 W CB -1.094 28.302 29.460 -0.107 0.000 1.126 65 W HN 0.020 nan 8.180 nan 0.000 0.535 66 I N -0.802 119.803 120.570 0.059 0.000 2.226 66 I HA -0.314 3.854 4.170 -0.004 0.000 0.245 66 I C 2.292 178.475 176.117 0.111 0.000 1.100 66 I CA 1.528 62.847 61.300 0.031 0.000 1.374 66 I CB -0.646 37.351 38.000 -0.005 0.000 1.057 66 I HN 0.044 nan 8.210 nan 0.000 0.413 67 H N -0.296 118.799 119.070 0.043 0.000 2.387 67 H HA -0.201 4.353 4.556 -0.003 0.000 0.299 67 H C 2.185 177.547 175.328 0.057 0.000 1.090 67 H CA 1.209 57.280 56.048 0.039 0.000 1.332 67 H CB 0.050 29.831 29.762 0.031 0.000 1.386 67 H HN 0.390 nan 8.280 nan 0.000 0.516 68 E N 1.172 121.491 120.200 0.199 0.000 2.077 68 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 68 E C 2.437 179.124 176.600 0.145 0.000 0.989 68 E CA 0.860 57.354 56.400 0.157 0.000 0.800 68 E CB -0.062 29.728 29.700 0.149 0.000 0.746 68 E HN 0.456 nan 8.360 nan 0.000 0.452 69 A N 1.567 124.409 122.820 0.036 0.000 1.940 69 A HA -0.225 4.093 4.320 -0.004 0.000 0.219 69 A C 2.190 179.848 177.584 0.124 0.000 1.176 69 A CA 1.639 53.676 52.037 -0.001 0.000 0.631 69 A CB -0.650 18.268 19.000 -0.138 0.000 0.814 69 A HN 0.291 nan 8.150 nan 0.000 0.446 70 R N -0.410 120.152 120.500 0.104 0.000 2.105 70 R HA -0.084 4.254 4.340 -0.004 0.000 0.239 70 R C 1.571 177.924 176.300 0.088 0.000 1.135 70 R CA 1.811 57.965 56.100 0.089 0.000 0.967 70 R CB -0.281 30.072 30.300 0.088 0.000 0.861 70 R HN 0.536 nan 8.270 nan 0.000 0.442 71 L N -0.586 120.701 121.223 0.107 0.000 2.408 71 L HA 0.122 4.460 4.340 -0.004 0.000 0.215 71 L C 1.284 178.209 176.870 0.091 0.000 1.081 71 L CA 0.320 55.211 54.840 0.086 0.000 0.840 71 L CB 0.037 42.143 42.059 0.078 0.000 1.002 71 L HN 0.168 nan 8.230 nan 0.000 0.468 72 N N -1.888 116.907 118.700 0.159 0.000 2.181 72 N HA 0.106 4.844 4.740 -0.004 0.000 0.207 72 N C -0.186 175.301 175.510 -0.039 0.000 1.182 72 N CA 0.109 53.210 53.050 0.085 0.000 0.893 72 N CB 0.878 39.433 38.487 0.114 0.000 1.032 72 N HN 0.291 nan 8.380 nan 0.000 0.513 73 H N -0.895 118.184 119.070 0.015 0.000 2.710 73 H HA 0.252 4.806 4.556 -0.003 0.000 0.361 73 H C 1.050 176.386 175.328 0.013 0.000 1.175 73 H CA -0.900 55.155 56.048 0.011 0.000 1.206 73 H CB 1.404 31.171 29.762 0.009 0.000 1.750 73 H HN 0.056 nan 8.280 nan 0.000 0.553 74 C N -0.764 118.607 119.300 0.118 0.000 2.799 74 C HA 0.742 5.200 4.460 -0.004 0.000 0.267 74 C C 0.974 176.004 174.990 0.065 0.000 1.257 74 C CA 0.389 59.447 59.018 0.067 0.000 1.702 74 C CB -1.105 26.658 27.740 0.039 0.000 1.934 74 C HN 0.902 nan 8.230 nan 0.000 0.594 75 G N -0.100 108.753 108.800 0.088 0.000 2.349 75 G HA2 0.543 4.501 3.960 -0.004 0.000 0.294 75 G HA3 0.543 4.501 3.960 -0.004 0.000 0.294 75 G C -2.011 172.916 174.900 0.046 0.000 1.380 75 G CA -0.651 44.481 45.100 0.053 0.000 0.811 75 G HN 0.251 nan 8.290 nan 0.000 0.519 76 I N 0.170 120.750 120.570 0.018 0.000 2.534 76 I HA 0.453 4.621 4.170 -0.004 0.000 0.288 76 I C -0.579 175.532 176.117 -0.010 0.000 1.077 76 I CA -1.071 60.227 61.300 -0.004 0.000 1.051 76 I CB 2.397 40.388 38.000 -0.015 0.000 1.234 76 I HN 0.257 nan 8.210 nan 0.000 0.425 77 V N 7.036 126.942 119.914 -0.013 0.000 2.398 77 V HA 0.511 4.629 4.120 -0.004 0.000 0.286 77 V C -0.275 175.785 176.094 -0.058 0.000 1.026 77 V CA -0.528 61.755 62.300 -0.028 0.000 0.868 77 V CB 2.041 33.874 31.823 0.018 0.000 0.982 77 V HN 0.527 nan 8.190 nan 0.000 0.443 78 I N 4.420 124.931 120.570 -0.097 0.000 2.569 78 I HA 0.523 4.691 4.170 -0.004 0.000 0.290 78 I C -1.070 174.940 176.117 -0.177 0.000 1.088 78 I CA -0.544 60.695 61.300 -0.102 0.000 1.047 78 I CB 2.131 40.093 38.000 -0.063 0.000 1.237 78 I HN 0.625 nan 8.210 nan 0.000 0.421 79 N N 8.945 127.559 118.700 -0.144 0.000 2.621 79 N HA 0.448 5.185 4.740 -0.004 0.000 0.237 79 N C -2.317 173.156 175.510 -0.063 0.000 0.997 79 N CA -2.453 50.500 53.050 -0.161 0.000 0.918 79 N CB 1.567 39.993 38.487 -0.103 0.000 1.122 79 N HN 0.302 nan 8.380 nan 0.000 0.510 80 P HA 0.106 nan 4.420 nan 0.000 0.241 80 P C 0.496 177.793 177.300 -0.005 0.000 1.191 80 P CA 0.576 63.684 63.100 0.013 0.000 0.771 80 P CB 0.164 31.884 31.700 0.033 0.000 0.929 81 A N 0.710 123.529 122.820 -0.002 0.000 5.584 81 A HA -0.305 4.012 4.320 -0.004 0.000 0.303 81 A C 2.022 179.567 177.584 -0.065 0.000 1.923 81 A CA 1.819 53.842 52.037 -0.025 0.000 0.717 81 A CB -2.129 16.808 19.000 -0.104 0.000 1.281 81 A HN 0.283 nan 8.150 nan 0.000 0.379 82 A N -2.460 120.295 122.820 -0.109 0.000 1.978 82 A HA 0.003 4.320 4.320 -0.004 0.000 0.220 82 A C 1.859 179.451 177.584 0.012 0.000 1.170 82 A CA 2.316 54.349 52.037 -0.007 0.000 0.636 82 A CB -0.816 18.146 19.000 -0.063 0.000 0.810 82 A HN 0.973 nan 8.150 nan 0.000 0.448 83 Y N 0.424 120.722 120.300 -0.003 0.000 2.421 83 Y HA -0.169 4.378 4.550 -0.005 0.000 0.292 83 Y C 2.819 178.701 175.900 -0.029 0.000 1.136 83 Y CA 0.430 58.529 58.100 -0.003 0.000 1.255 83 Y CB -0.111 38.337 38.460 -0.020 0.000 0.991 83 Y HN 0.325 nan 8.280 nan 0.000 0.552 84 S N -0.665 115.014 115.700 -0.036 0.000 2.374 84 S HA -0.221 4.247 4.470 -0.004 0.000 0.227 84 S C 1.363 175.886 174.600 -0.128 0.000 1.037 84 S CA 1.454 59.564 58.200 -0.150 0.000 1.024 84 S CB -0.373 62.601 63.200 -0.375 0.000 0.861 84 S HN 0.572 nan 8.310 nan 0.000 0.456 85 H N 0.619 119.816 119.070 0.213 0.000 2.512 85 H HA 0.110 4.664 4.556 -0.003 0.000 0.279 85 H C 2.325 177.881 175.328 0.381 0.000 0.999 85 H CA 1.661 57.849 56.048 0.233 0.000 1.283 85 H CB -0.361 29.535 29.762 0.223 0.000 1.421 85 H HN 0.646 nan 8.280 nan 0.000 0.554 86 T N -3.802 111.021 114.554 0.448 0.000 2.954 86 T HA 0.122 4.470 4.350 -0.004 0.000 0.252 86 T C 1.005 175.825 174.700 0.200 0.000 0.983 86 T CA -0.153 62.171 62.100 0.374 0.000 0.941 86 T CB -0.009 69.029 68.868 0.284 0.000 1.141 86 T HN 0.028 nan 8.240 nan 0.000 0.500 87 S N 1.708 117.504 115.700 0.160 0.000 2.592 87 S HA 0.425 4.893 4.470 -0.004 0.000 0.305 87 S C 1.225 175.685 174.600 -0.233 0.000 1.118 87 S CA -0.577 57.577 58.200 -0.077 0.000 1.075 87 S CB 0.111 63.261 63.200 -0.083 0.000 1.107 87 S HN 0.275 nan 8.310 nan 0.000 0.503 88 V N 5.046 124.689 119.914 -0.451 0.000 2.490 88 V HA -0.167 3.950 4.120 -0.004 0.000 0.250 88 V C 2.681 178.645 176.094 -0.217 0.000 1.061 88 V CA 2.153 64.170 62.300 -0.472 0.000 1.064 88 V CB -1.122 30.415 31.823 -0.477 0.000 0.670 88 V HN 0.877 nan 8.190 nan 0.000 0.461 89 A N -0.061 122.650 122.820 -0.182 0.000 1.933 89 A HA -0.147 4.171 4.320 -0.004 0.000 0.218 89 A C 2.174 179.694 177.584 -0.107 0.000 1.175 89 A CA 1.785 53.742 52.037 -0.133 0.000 0.628 89 A CB -0.461 18.445 19.000 -0.157 0.000 0.814 89 A HN 0.521 nan 8.150 nan 0.000 0.444 90 I N -0.855 119.649 120.570 -0.111 0.000 2.353 90 I HA -0.162 4.006 4.170 -0.004 0.000 0.248 90 I C 2.381 178.483 176.117 -0.025 0.000 1.119 90 I CA 0.839 62.095 61.300 -0.072 0.000 1.417 90 I CB -0.205 37.759 38.000 -0.060 0.000 1.078 90 I HN 0.418 nan 8.210 nan 0.000 0.421 91 L N 0.872 122.084 121.223 -0.019 0.000 1.989 91 L HA -0.246 4.092 4.340 -0.004 0.000 0.211 91 L C 1.978 178.856 176.870 0.013 0.000 1.071 91 L CA 2.088 56.940 54.840 0.020 0.000 0.749 91 L CB -0.831 41.256 42.059 0.046 0.000 0.890 91 L HN 0.159 nan 8.230 nan 0.000 0.431 92 D N -0.106 120.290 120.400 -0.006 0.000 2.117 92 D HA -0.139 4.498 4.640 -0.004 0.000 0.197 92 D C 2.182 178.506 176.300 0.040 0.000 0.987 92 D CA 1.530 55.535 54.000 0.008 0.000 0.829 92 D CB -0.135 40.659 40.800 -0.010 0.000 0.961 92 D HN 0.533 nan 8.370 nan 0.000 0.460 93 A N 0.829 123.676 122.820 0.045 0.000 1.908 93 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 93 A C 2.422 180.061 177.584 0.092 0.000 1.181 93 A CA 0.983 53.087 52.037 0.111 0.000 0.627 93 A CB -0.821 18.191 19.000 0.021 0.000 0.818 93 A HN 0.224 nan 8.150 nan 0.000 0.445 94 L N -0.554 120.697 121.223 0.048 0.000 2.131 94 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 94 L C 2.179 179.074 176.870 0.041 0.000 1.092 94 L CA 1.539 56.404 54.840 0.042 0.000 0.759 94 L CB -0.694 41.382 42.059 0.028 0.000 0.903 94 L HN 0.492 nan 8.230 nan 0.000 0.435 95 N N -0.719 118.004 118.700 0.038 0.000 2.289 95 N HA -0.171 4.566 4.740 -0.004 0.000 0.184 95 N C 1.747 177.273 175.510 0.026 0.000 1.016 95 N CA 1.483 54.552 53.050 0.031 0.000 0.872 95 N CB -0.032 38.472 38.487 0.028 0.000 0.973 95 N HN 0.454 nan 8.380 nan 0.000 0.433 96 T N -2.124 112.449 114.554 0.032 0.000 3.007 96 T HA -0.030 4.318 4.350 -0.004 0.000 0.270 96 T C 1.009 175.720 174.700 0.017 0.000 1.107 96 T CA 0.436 62.544 62.100 0.013 0.000 1.118 96 T CB -0.518 68.344 68.868 -0.010 0.000 0.889 96 T HN 0.113 nan 8.240 nan 0.000 0.506 97 C N 3.553 122.872 119.300 0.032 0.000 2.298 97 C HA 0.356 4.814 4.460 -0.004 0.000 0.451 97 C C 0.478 175.483 174.990 0.025 0.000 1.028 97 C CA -1.600 57.438 59.018 0.034 0.000 1.324 97 C CB -2.056 25.709 27.740 0.043 0.000 1.534 97 C HN 0.462 nan 8.230 nan 0.000 0.528 98 D N 1.364 121.775 120.400 0.019 0.000 2.402 98 D HA 0.269 4.907 4.640 -0.004 0.000 0.268 98 D C 1.446 177.756 176.300 0.017 0.000 1.294 98 D CA 1.928 55.937 54.000 0.015 0.000 0.945 98 D CB 0.083 40.889 40.800 0.011 0.000 1.112 98 D HN 0.869 nan 8.370 nan 0.000 0.517 99 G N 3.208 112.018 108.800 0.017 0.000 2.189 99 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.267 99 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.267 99 G C 0.418 175.328 174.900 0.018 0.000 0.975 99 G CA 0.410 45.520 45.100 0.016 0.000 0.644 99 G HN 0.601 nan 8.290 nan 0.000 0.537 100 L N 2.520 123.757 121.223 0.023 0.000 2.410 100 L HA 0.539 4.877 4.340 -0.004 0.000 0.273 100 L C -1.601 175.282 176.870 0.021 0.000 1.144 100 L CA -1.666 53.190 54.840 0.026 0.000 0.863 100 L CB 0.246 42.325 42.059 0.034 0.000 1.140 100 L HN -0.051 nan 8.230 nan 0.000 0.463 101 P HA 0.096 nan 4.420 nan 0.000 0.264 101 P C -1.265 176.042 177.300 0.011 0.000 1.193 101 P CA 0.097 63.205 63.100 0.012 0.000 0.763 101 P CB 0.644 32.349 31.700 0.009 0.000 0.810 102 V N 4.477 124.394 119.914 0.005 0.000 2.709 102 V HA 0.429 4.547 4.120 -0.004 0.000 0.308 102 V C -0.241 175.846 176.094 -0.012 0.000 1.062 102 V CA -0.626 61.673 62.300 -0.002 0.000 0.901 102 V CB 2.630 34.453 31.823 0.000 0.000 1.003 102 V HN 0.185 nan 8.190 nan 0.000 0.425 103 V N 3.399 123.298 119.914 -0.025 0.000 2.577 103 V HA 0.480 4.598 4.120 -0.004 0.000 0.303 103 V C -0.341 175.704 176.094 -0.082 0.000 1.042 103 V CA -0.600 61.678 62.300 -0.038 0.000 0.872 103 V CB 1.944 33.752 31.823 -0.024 0.000 0.998 103 V HN 0.963 nan 8.190 nan 0.000 0.423 104 E N 3.361 123.496 120.200 -0.108 0.000 2.191 104 E HA 0.707 5.055 4.350 -0.004 0.000 0.278 104 E C -1.690 174.736 176.600 -0.291 0.000 0.972 104 E CA -0.449 55.831 56.400 -0.200 0.000 0.804 104 E CB 2.040 31.637 29.700 -0.172 0.000 1.110 104 E HN 0.470 nan 8.360 nan 0.000 0.394 105 V N 4.853 124.506 119.914 -0.436 0.000 2.588 105 V HA 0.316 4.434 4.120 -0.004 0.000 0.304 105 V C -0.903 174.845 176.094 -0.576 0.000 1.042 105 V CA -0.836 61.188 62.300 -0.461 0.000 0.877 105 V CB 1.782 33.258 31.823 -0.579 0.000 0.996 105 V HN 0.694 nan 8.190 nan 0.000 0.425 106 H N 4.610 123.621 119.070 -0.097 0.000 2.547 106 H HA 0.498 5.052 4.556 -0.003 0.000 0.342 106 H C 0.843 176.180 175.328 0.015 0.000 1.048 106 H CA -0.566 55.464 56.048 -0.029 0.000 1.204 106 H CB 2.349 32.111 29.762 -0.001 0.000 1.493 106 H HN 0.503 nan 8.280 nan 0.000 0.511 107 I N 1.308 121.993 120.570 0.192 0.000 2.127 107 I HA -0.236 3.932 4.170 -0.004 0.000 0.241 107 I C 1.368 177.595 176.117 0.183 0.000 1.075 107 I CA 1.255 62.681 61.300 0.210 0.000 1.334 107 I CB -0.023 38.170 38.000 0.321 0.000 1.040 107 I HN 0.416 nan 8.210 nan 0.000 0.405 108 S N 1.145 116.972 115.700 0.211 0.000 2.632 108 S HA 0.124 4.592 4.470 -0.004 0.000 0.271 108 S C 0.100 174.729 174.600 0.049 0.000 1.260 108 S CA -0.735 57.509 58.200 0.074 0.000 1.010 108 S CB 1.248 64.423 63.200 -0.041 0.000 0.965 108 S HN 0.251 nan 8.310 nan 0.000 0.534 109 N N 1.654 120.355 118.700 0.001 0.000 2.602 109 N HA 0.131 4.869 4.740 -0.004 0.000 0.238 109 N C 1.142 176.596 175.510 -0.093 0.000 1.084 109 N CA -0.817 52.232 53.050 -0.001 0.000 0.952 109 N CB -0.312 38.194 38.487 0.031 0.000 1.244 109 N HN 0.788 nan 8.380 nan 0.000 0.512 110 I N 0.487 120.926 120.570 -0.219 0.000 2.423 110 I HA -0.223 3.945 4.170 -0.004 0.000 0.254 110 I C 1.042 176.962 176.117 -0.329 0.000 1.151 110 I CA 1.240 62.350 61.300 -0.317 0.000 1.421 110 I CB -0.336 37.399 38.000 -0.440 0.000 1.079 110 I HN 0.367 nan 8.210 nan 0.000 0.431 111 H N 1.385 120.378 119.070 -0.128 0.000 2.546 111 H HA 0.032 4.586 4.556 -0.003 0.000 0.277 111 H C 1.400 176.560 175.328 -0.280 0.000 1.004 111 H CA 0.957 56.803 56.048 -0.337 0.000 1.231 111 H CB -0.132 29.470 29.762 -0.266 0.000 1.382 111 H HN 0.666 nan 8.280 nan 0.000 0.580 112 Q N 0.282 120.054 119.800 -0.047 0.000 2.319 112 Q HA 0.136 4.474 4.340 -0.004 0.000 0.202 112 Q C 0.809 176.813 176.000 0.007 0.000 0.896 112 Q CA -0.021 55.772 55.803 -0.017 0.000 0.942 112 Q CB 0.974 29.698 28.738 -0.022 0.000 1.083 112 Q HN 0.334 nan 8.270 nan 0.000 0.510 113 R N 0.495 121.003 120.500 0.013 0.000 2.748 113 R HA 0.246 4.584 4.340 -0.004 0.000 0.220 113 R C -0.245 175.992 176.300 -0.104 0.000 1.404 113 R CA -0.850 55.208 56.100 -0.070 0.000 1.039 113 R CB 0.426 30.629 30.300 -0.161 0.000 1.904 113 R HN -0.029 nan 8.270 nan 0.000 0.529 114 E N 1.543 121.534 120.200 -0.348 0.000 2.459 114 E HA -0.053 4.295 4.350 -0.004 0.000 0.264 114 E C -1.848 174.269 176.600 -0.804 0.000 1.055 114 E CA -0.633 55.465 56.400 -0.503 0.000 0.957 114 E CB 0.052 29.341 29.700 -0.685 0.000 0.952 114 E HN 0.261 nan 8.360 nan 0.000 0.448 115 P HA -0.146 nan 4.420 nan 0.000 0.220 115 P C 0.790 177.696 177.300 -0.657 0.000 1.148 115 P CA 0.967 63.459 63.100 -1.013 0.000 0.803 115 P CB -0.050 31.410 31.700 -0.399 0.000 0.782 116 F N -0.582 119.149 119.950 -0.366 0.000 2.451 116 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 116 F C 1.588 177.141 175.800 -0.412 0.000 1.101 116 F CA 0.680 58.518 58.000 -0.270 0.000 1.436 116 F CB -1.186 37.705 39.000 -0.181 0.000 1.074 116 F HN -0.218 nan 8.300 nan 0.000 0.553 117 R N -0.412 119.532 120.500 -0.928 0.000 2.317 117 R HA 0.107 4.445 4.340 -0.004 0.000 0.208 117 R C 1.357 177.455 176.300 -0.337 0.000 0.914 117 R CA 0.431 55.962 56.100 -0.948 0.000 1.060 117 R CB -0.616 29.212 30.300 -0.787 0.000 1.015 117 R HN 0.535 nan 8.270 nan 0.000 0.498 118 H N -0.918 117.997 119.070 -0.258 0.000 2.462 118 H HA -0.027 4.528 4.556 -0.002 0.000 0.292 118 H C 0.645 175.985 175.328 0.019 0.000 1.049 118 H CA 0.390 56.373 56.048 -0.108 0.000 1.334 118 H CB 0.244 30.003 29.762 -0.004 0.000 1.404 118 H HN 0.113 nan 8.280 nan 0.000 0.544 119 H N 0.566 119.697 119.070 0.101 0.000 2.457 119 H HA 0.306 4.860 4.556 -0.004 0.000 0.335 119 H C -1.001 174.404 175.328 0.129 0.000 1.115 119 H CA -0.317 55.772 56.048 0.068 0.000 1.219 119 H CB 1.862 31.607 29.762 -0.028 0.000 1.471 119 H HN 0.040 nan 8.280 nan 0.000 0.491 120 S N 4.327 119.587 115.700 -0.734 0.000 2.519 120 S HA 0.210 4.678 4.470 -0.004 0.000 0.309 120 S C 0.112 174.327 174.600 -0.642 0.000 1.100 120 S CA -0.627 57.276 58.200 -0.495 0.000 1.059 120 S CB 0.618 63.752 63.200 -0.111 0.000 1.008 120 S HN 0.647 nan 8.310 nan 0.000 0.478 121 Y N 3.129 123.278 120.300 -0.253 0.000 2.373 121 Y HA -0.039 4.508 4.550 -0.005 0.000 0.293 121 Y C 2.268 178.158 175.900 -0.018 0.000 1.129 121 Y CA 0.923 59.007 58.100 -0.027 0.000 1.226 121 Y CB 0.096 38.607 38.460 0.085 0.000 1.000 121 Y HN 0.589 nan 8.280 nan 0.000 0.549 122 V N -0.363 119.621 119.914 0.117 0.000 2.515 122 V HA -0.274 3.844 4.120 -0.004 0.000 0.250 122 V C 2.316 178.434 176.094 0.040 0.000 1.058 122 V CA 1.951 64.290 62.300 0.066 0.000 1.064 122 V CB -0.839 31.004 31.823 0.033 0.000 0.675 122 V HN 0.553 nan 8.190 nan 0.000 0.461 123 S N 1.380 117.092 115.700 0.020 0.000 2.442 123 S HA -0.285 4.183 4.470 -0.004 0.000 0.236 123 S C 1.861 176.484 174.600 0.039 0.000 1.007 123 S CA 1.494 59.709 58.200 0.025 0.000 0.965 123 S CB -0.513 62.703 63.200 0.026 0.000 0.773 123 S HN 0.851 nan 8.310 nan 0.000 0.504 124 Q N 0.339 120.173 119.800 0.058 0.000 2.297 124 Q HA 0.061 4.399 4.340 -0.004 0.000 0.204 124 Q C 2.094 178.130 176.000 0.060 0.000 0.962 124 Q CA 1.093 56.941 55.803 0.074 0.000 0.879 124 Q CB -0.251 28.554 28.738 0.113 0.000 0.947 124 Q HN 0.558 nan 8.270 nan 0.000 0.462 125 R N 1.357 121.889 120.500 0.053 0.000 2.191 125 R HA 0.289 4.627 4.340 -0.004 0.000 0.196 125 R C 0.241 176.557 176.300 0.027 0.000 0.991 125 R CA 0.812 56.936 56.100 0.041 0.000 1.075 125 R CB -0.310 30.016 30.300 0.042 0.000 1.040 125 R HN 0.195 nan 8.270 nan 0.000 0.526 126 A N 1.567 124.399 122.820 0.020 0.000 2.561 126 A HA -0.004 4.314 4.320 -0.004 0.000 0.234 126 A C 0.257 177.846 177.584 0.009 0.000 1.055 126 A CA 0.471 52.512 52.037 0.007 0.000 0.756 126 A CB 0.059 19.055 19.000 -0.006 0.000 0.986 126 A HN 0.511 nan 8.150 nan 0.000 0.505 127 D N 1.565 121.968 120.400 0.005 0.000 2.117 127 D HA 0.022 4.659 4.640 -0.004 0.000 0.198 127 D C 0.994 177.295 176.300 0.002 0.000 0.982 127 D CA 1.973 55.976 54.000 0.005 0.000 0.828 127 D CB 0.113 40.915 40.800 0.002 0.000 0.967 127 D HN 0.701 nan 8.370 nan 0.000 0.464 128 G N -0.491 108.308 108.800 -0.002 0.000 2.612 128 G HA2 0.512 4.470 3.960 -0.004 0.000 0.298 128 G HA3 0.512 4.470 3.960 -0.004 0.000 0.298 128 G C -1.407 173.491 174.900 -0.004 0.000 1.336 128 G CA -0.365 44.734 45.100 -0.001 0.000 0.953 128 G HN -0.047 nan 8.290 nan 0.000 0.482 129 V N 0.821 120.740 119.914 0.008 0.000 2.569 129 V HA 0.531 4.649 4.120 -0.004 0.000 0.301 129 V C -0.546 175.573 176.094 0.041 0.000 1.044 129 V CA -0.707 61.601 62.300 0.014 0.000 0.874 129 V CB 1.685 33.541 31.823 0.056 0.000 1.002 129 V HN 0.624 nan 8.190 nan 0.000 0.424 130 V N 3.686 123.617 119.914 0.029 0.000 2.448 130 V HA 0.917 5.035 4.120 -0.004 0.000 0.295 130 V C 0.208 176.357 176.094 0.092 0.000 1.025 130 V CA -0.316 62.031 62.300 0.078 0.000 0.859 130 V CB 1.640 33.523 31.823 0.100 0.000 0.988 130 V HN 1.046 nan 8.190 nan 0.000 0.431 131 A N 3.038 125.950 122.820 0.152 0.000 2.435 131 A HA 0.804 5.122 4.320 -0.004 0.000 0.304 131 A C 0.843 178.513 177.584 0.143 0.000 1.064 131 A CA -0.032 52.115 52.037 0.183 0.000 0.727 131 A CB 1.593 20.732 19.000 0.232 0.000 1.284 131 A HN 2.029 nan 8.150 nan 0.000 0.415 132 G N -0.388 108.485 108.800 0.122 0.000 2.155 132 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.257 132 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.257 132 G C 0.708 175.665 174.900 0.094 0.000 0.983 132 G CA 0.638 45.794 45.100 0.093 0.000 0.676 132 G HN 1.283 nan 8.290 nan 0.000 0.528 133 C N 1.154 120.516 119.300 0.103 0.000 2.559 133 C HA 0.588 5.046 4.460 -0.004 0.000 0.300 133 C C 2.163 177.172 174.990 0.032 0.000 1.288 133 C CA 0.110 59.184 59.018 0.093 0.000 1.699 133 C CB -1.523 26.317 27.740 0.166 0.000 1.819 133 C HN 1.821 nan 8.230 nan 0.000 0.600 134 G N 1.597 110.432 108.800 0.059 0.000 2.578 134 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.275 134 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.275 134 G C 0.892 175.852 174.900 0.100 0.000 1.271 134 G CA 0.844 45.991 45.100 0.078 0.000 0.941 134 G HN 1.015 nan 8.290 nan 0.000 0.564 135 V N -1.870 118.114 119.914 0.118 0.000 2.759 135 V HA -0.058 4.059 4.120 -0.004 0.000 0.256 135 V C 2.504 178.662 176.094 0.107 0.000 1.080 135 V CA 2.909 65.326 62.300 0.195 0.000 1.101 135 V CB -0.647 31.228 31.823 0.086 0.000 0.698 135 V HN 0.846 nan 8.190 nan 0.000 0.477 136 Q N 1.252 121.009 119.800 -0.071 0.000 2.248 136 Q HA -0.143 4.195 4.340 -0.004 0.000 0.208 136 Q C 2.176 177.851 176.000 -0.542 0.000 0.984 136 Q CA 1.979 57.592 55.803 -0.316 0.000 0.875 136 Q CB -0.651 27.848 28.738 -0.399 0.000 0.910 136 Q HN 0.756 nan 8.270 nan 0.000 0.433 137 G N -0.451 108.171 108.800 -0.296 0.000 2.442 137 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.219 137 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.219 137 G C 0.794 175.616 174.900 -0.129 0.000 1.141 137 G CA 0.969 45.935 45.100 -0.224 0.000 0.763 137 G HN 0.426 nan 8.290 nan 0.000 0.554 138 Y N 0.428 120.678 120.300 -0.084 0.000 2.165 138 Y HA -0.125 4.423 4.550 -0.004 0.000 0.286 138 Y C 3.045 178.944 175.900 -0.002 0.000 1.155 138 Y CA 1.081 59.175 58.100 -0.011 0.000 1.164 138 Y CB -0.478 38.003 38.460 0.036 0.000 0.978 138 Y HN 0.065 nan 8.280 nan 0.000 0.513 139 V N -0.525 119.440 119.914 0.084 0.000 2.427 139 V HA -0.296 3.822 4.120 -0.004 0.000 0.248 139 V C 2.041 178.237 176.094 0.171 0.000 1.051 139 V CA 1.687 64.029 62.300 0.071 0.000 1.048 139 V CB -0.856 30.959 31.823 -0.014 0.000 0.666 139 V HN 0.402 nan 8.190 nan 0.000 0.456 140 F N 0.909 120.900 119.950 0.069 0.000 2.134 140 F HA -0.100 4.424 4.527 -0.004 0.000 0.299 140 F C 2.540 178.348 175.800 0.013 0.000 1.097 140 F CA 0.855 58.875 58.000 0.034 0.000 1.264 140 F CB -0.855 38.158 39.000 0.021 0.000 1.001 140 F HN 0.295 nan 8.300 nan 0.000 0.479 141 G N 0.495 109.401 108.800 0.178 0.000 2.459 141 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.217 141 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.217 141 G C 1.684 176.628 174.900 0.074 0.000 1.183 141 G CA 1.233 46.380 45.100 0.079 0.000 0.776 141 G HN 0.196 nan 8.290 nan 0.000 0.552 142 V N 0.848 120.822 119.914 0.100 0.000 2.255 142 V HA -0.225 3.892 4.120 -0.004 0.000 0.247 142 V C 2.692 178.794 176.094 0.014 0.000 1.051 142 V CA 2.453 64.799 62.300 0.076 0.000 1.018 142 V CB -0.722 31.168 31.823 0.113 0.000 0.641 142 V HN 0.486 nan 8.190 nan 0.000 0.445 143 E N -0.332 119.896 120.200 0.046 0.000 2.097 143 E HA -0.304 4.044 4.350 -0.004 0.000 0.196 143 E C 2.392 178.946 176.600 -0.077 0.000 1.000 143 E CA 1.577 57.953 56.400 -0.040 0.000 0.804 143 E CB -0.202 29.554 29.700 0.094 0.000 0.740 143 E HN 0.318 nan 8.360 nan 0.000 0.454 144 R N 0.863 121.355 120.500 -0.013 0.000 2.075 144 R HA -0.098 4.240 4.340 -0.004 0.000 0.232 144 R C 2.021 178.299 176.300 -0.036 0.000 1.126 144 R CA 1.109 57.196 56.100 -0.022 0.000 0.963 144 R CB -0.393 29.908 30.300 0.001 0.000 0.858 144 R HN 0.122 nan 8.270 nan 0.000 0.435 145 I N 0.755 121.308 120.570 -0.029 0.000 2.163 145 I HA -0.199 3.969 4.170 -0.004 0.000 0.243 145 I C 2.218 178.300 176.117 -0.058 0.000 1.085 145 I CA 1.693 62.977 61.300 -0.026 0.000 1.347 145 I CB -1.583 36.416 38.000 -0.003 0.000 1.044 145 I HN 0.269 nan 8.210 nan 0.000 0.408 146 A N 0.780 123.524 122.820 -0.128 0.000 1.933 146 A HA -0.102 4.216 4.320 -0.004 0.000 0.218 146 A C 2.533 180.036 177.584 -0.136 0.000 1.175 146 A CA 1.996 53.918 52.037 -0.193 0.000 0.628 146 A CB -0.712 17.953 19.000 -0.558 0.000 0.814 146 A HN 0.431 nan 8.150 nan 0.000 0.444 147 A N -0.612 122.136 122.820 -0.120 0.000 1.968 147 A HA 0.119 4.437 4.320 -0.004 0.000 0.217 147 A C 2.096 179.662 177.584 -0.030 0.000 1.169 147 A CA 1.235 53.237 52.037 -0.059 0.000 0.638 147 A CB -0.424 18.548 19.000 -0.046 0.000 0.812 147 A HN 0.458 nan 8.150 nan 0.000 0.446 148 L N -1.161 120.045 121.223 -0.028 0.000 2.179 148 L HA -0.044 4.294 4.340 -0.004 0.000 0.208 148 L C 2.928 179.794 176.870 -0.007 0.000 1.096 148 L CA 0.838 55.670 54.840 -0.014 0.000 0.779 148 L CB -0.362 41.691 42.059 -0.010 0.000 0.922 148 L HN 0.408 nan 8.230 nan 0.000 0.443 149 A N 0.265 123.078 122.820 -0.010 0.000 1.970 149 A HA 0.132 4.450 4.320 -0.004 0.000 0.216 149 A C 1.612 179.198 177.584 0.003 0.000 1.170 149 A CA 0.793 52.830 52.037 -0.000 0.000 0.645 149 A CB -0.911 18.091 19.000 0.003 0.000 0.816 149 A HN 0.345 nan 8.150 nan 0.000 0.447 150 G N 0.000 108.800 108.800 0.001 0.000 5.446 150 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 150 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 150 G CA 0.000 45.106 45.100 0.010 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925