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 1pz9_1_A DATA FIRST_RESID 10 DATA SEQUENCE GDAEAIAFDG RTYMEYHNAV TKSHLXXXXX AEKALQSNHF ELSIKTEATQ DATA SEQUENCE GLILWSGKGL ERSDYIALAI VDGFVQMMYD LGSKPVVLRS TVPINTNHWT DATA SEQUENCE HIKAYRVQRE GSLQVGNEAP ITGSSPLGAT QLDTDGALWL GGMERLSVAH DATA SEQUENCE KLPKAYSTGF IGcIRDVIVD RQELHLVEDA LNNPTILHcS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 10 G C 0.000 174.883 174.900 -0.029 0.000 0.946 10 G CA 0.000 45.081 45.100 -0.033 0.000 0.502 11 D N -0.960 119.422 120.400 -0.030 0.000 4.510 11 D HA -0.082 4.555 4.640 -0.005 0.000 0.134 11 D C 1.238 177.520 176.300 -0.030 0.000 0.756 11 D CA 2.137 56.118 54.000 -0.032 0.000 1.077 11 D CB -1.267 39.508 40.800 -0.041 0.000 0.597 11 D HN 1.707 nan 8.370 nan 0.000 0.579 12 A N 1.104 123.892 122.820 -0.053 0.000 2.522 12 A HA 0.290 4.607 4.320 -0.005 0.000 0.256 12 A C 0.327 177.903 177.584 -0.014 0.000 1.086 12 A CA 0.733 52.736 52.037 -0.057 0.000 0.763 12 A CB 0.033 18.946 19.000 -0.145 0.000 1.024 12 A HN 0.316 nan 8.150 nan 0.000 0.502 13 E N 2.808 123.030 120.200 0.038 0.000 1.893 13 E HA 0.430 4.777 4.350 -0.005 0.000 0.269 13 E C 0.082 176.779 176.600 0.162 0.000 1.129 13 E CA -0.321 56.145 56.400 0.110 0.000 0.904 13 E CB 0.187 29.969 29.700 0.137 0.000 1.077 13 E HN 0.718 nan 8.360 nan 0.000 0.407 14 A N 5.769 128.708 122.820 0.199 0.000 2.328 14 A HA 0.408 4.725 4.320 -0.005 0.000 0.284 14 A C -0.212 177.528 177.584 0.259 0.000 1.160 14 A CA -0.657 51.553 52.037 0.288 0.000 0.818 14 A CB 0.426 19.727 19.000 0.502 0.000 1.087 14 A HN 0.599 nan 8.150 nan 0.000 0.504 15 I N 1.290 121.959 120.570 0.164 0.000 2.498 15 I HA 0.574 4.741 4.170 -0.005 0.000 0.301 15 I C 0.744 176.755 176.117 -0.176 0.000 0.984 15 I CA -0.364 60.898 61.300 -0.062 0.000 1.204 15 I CB 1.215 39.105 38.000 -0.183 0.000 1.362 15 I HN 0.695 nan 8.210 nan 0.000 0.471 16 A N 5.011 127.650 122.820 -0.303 0.000 2.294 16 A HA 0.829 5.146 4.320 -0.005 0.000 0.330 16 A C -1.288 175.954 177.584 -0.570 0.000 1.133 16 A CA -0.322 51.545 52.037 -0.283 0.000 0.836 16 A CB 0.765 19.688 19.000 -0.128 0.000 1.190 16 A HN 0.458 nan 8.150 nan 0.000 0.492 17 F N 0.898 120.829 119.950 -0.032 0.000 2.499 17 F HA 0.283 4.807 4.527 -0.005 0.000 0.333 17 F C 0.529 176.248 175.800 -0.134 0.000 1.138 17 F CA -0.751 57.228 58.000 -0.034 0.000 0.945 17 F CB 2.181 41.221 39.000 0.067 0.000 1.181 17 F HN 0.700 nan 8.300 nan 0.000 0.435 18 D N 0.319 120.764 120.400 0.076 0.000 2.350 18 D HA 0.215 4.852 4.640 -0.005 0.000 0.213 18 D C 1.592 177.902 176.300 0.017 0.000 1.031 18 D CA 0.822 54.826 54.000 0.006 0.000 0.861 18 D CB 0.519 41.317 40.800 -0.004 0.000 0.926 18 D HN 0.744 nan 8.370 nan 0.000 0.520 19 G N 0.179 109.023 108.800 0.073 0.000 2.175 19 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.182 19 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.182 19 G C 0.865 175.821 174.900 0.093 0.000 1.003 19 G CA -0.086 45.052 45.100 0.063 0.000 0.666 19 G HN 0.356 nan 8.290 nan 0.000 0.506 20 R N -0.224 120.350 120.500 0.125 0.000 2.504 20 R HA 0.204 4.541 4.340 -0.005 0.000 0.396 20 R C -0.444 175.958 176.300 0.170 0.000 0.896 20 R CA 0.227 56.409 56.100 0.136 0.000 1.152 20 R CB 0.918 31.266 30.300 0.080 0.000 1.681 20 R HN 0.233 nan 8.270 nan 0.000 0.537 21 T N 1.253 115.948 114.554 0.234 0.000 2.779 21 T HA 0.427 4.774 4.350 -0.005 0.000 0.280 21 T C -1.212 173.747 174.700 0.432 0.000 0.987 21 T CA -0.357 61.898 62.100 0.259 0.000 0.966 21 T CB 0.877 69.919 68.868 0.291 0.000 0.933 21 T HN 0.201 nan 8.240 nan 0.000 0.442 22 Y N 1.203 121.674 120.300 0.286 0.000 2.442 22 Y HA 0.782 5.328 4.550 -0.006 0.000 0.330 22 Y C -1.483 174.597 175.900 0.299 0.000 1.100 22 Y CA -1.540 56.731 58.100 0.286 0.000 1.034 22 Y CB 1.044 39.628 38.460 0.206 0.000 1.285 22 Y HN 0.394 nan 8.280 nan 0.000 0.440 23 M N 3.883 123.743 119.600 0.434 0.000 2.336 23 M HA 0.343 4.820 4.480 -0.005 0.000 0.342 23 M C -0.603 175.780 176.300 0.138 0.000 1.128 23 M CA -0.316 55.095 55.300 0.185 0.000 1.016 23 M CB 1.843 34.579 32.600 0.227 0.000 1.665 23 M HN 0.772 nan 8.290 nan 0.000 0.445 24 E N 2.427 122.459 120.200 -0.280 0.000 2.166 24 E HA 0.374 4.721 4.350 -0.005 0.000 0.275 24 E C -1.802 174.382 176.600 -0.694 0.000 0.941 24 E CA -0.322 55.640 56.400 -0.731 0.000 0.784 24 E CB 0.971 30.028 29.700 -1.072 0.000 1.115 24 E HN 0.574 nan 8.360 nan 0.000 0.399 25 Y N 1.817 121.879 120.300 -0.397 0.000 2.562 25 Y HA 0.208 4.754 4.550 -0.007 0.000 0.343 25 Y C 0.969 176.769 175.900 -0.167 0.000 1.025 25 Y CA -0.782 57.212 58.100 -0.176 0.000 1.082 25 Y CB 1.430 39.842 38.460 -0.082 0.000 1.264 25 Y HN 0.641 nan 8.280 nan 0.000 0.478 26 H N 1.359 120.448 119.070 0.031 0.000 2.334 26 H HA 0.189 4.742 4.556 -0.004 0.000 0.315 26 H C -0.555 174.801 175.328 0.047 0.000 1.056 26 H CA 1.433 57.487 56.048 0.010 0.000 1.418 26 H CB 0.335 30.100 29.762 0.006 0.000 1.464 26 H HN 0.895 nan 8.280 nan 0.000 0.587 27 N N -0.063 118.844 118.700 0.345 0.000 2.568 27 N HA -0.119 4.618 4.740 -0.005 0.000 0.285 27 N C -0.916 174.778 175.510 0.306 0.000 1.602 27 N CA 0.239 53.429 53.050 0.233 0.000 1.043 27 N CB -0.590 37.967 38.487 0.117 0.000 0.920 27 N HN 0.749 nan 8.380 nan 0.000 0.467 28 A N 0.163 123.132 122.820 0.247 0.000 3.309 28 A HA 0.208 4.525 4.320 -0.005 0.000 0.255 28 A C -0.532 177.188 177.584 0.228 0.000 1.253 28 A CA 0.028 52.184 52.037 0.199 0.000 0.735 28 A CB -1.014 18.083 19.000 0.161 0.000 1.083 28 A HN 1.114 nan 8.150 nan 0.000 0.378 29 V N 1.394 121.342 119.914 0.056 0.000 2.827 29 V HA 0.308 4.425 4.120 -0.005 0.000 0.250 29 V C 0.619 176.674 176.094 -0.065 0.000 1.755 29 V CA 0.009 62.277 62.300 -0.053 0.000 0.888 29 V CB 1.829 33.464 31.823 -0.312 0.000 1.303 29 V HN 1.452 nan 8.190 nan 0.000 0.470 30 T N 4.881 119.415 114.554 -0.034 0.000 2.718 30 T HA 0.010 4.357 4.350 -0.005 0.000 0.265 30 T C 0.692 175.369 174.700 -0.038 0.000 1.014 30 T CA 1.170 63.258 62.100 -0.021 0.000 1.172 30 T CB 0.129 68.989 68.868 -0.014 0.000 1.007 30 T HN 0.688 nan 8.240 nan 0.000 0.500 31 K N 0.953 121.344 120.400 -0.015 0.000 2.590 31 K HA 0.181 4.498 4.320 -0.005 0.000 0.218 31 K C 1.114 177.719 176.600 0.008 0.000 1.536 31 K CA 0.654 56.933 56.287 -0.014 0.000 1.013 31 K CB 0.766 33.257 32.500 -0.015 0.000 1.265 31 K HN 0.670 nan 8.250 nan 0.000 0.603 32 S N -2.321 113.392 115.700 0.020 0.000 7.294 32 S HA 0.038 4.505 4.470 -0.005 0.000 0.049 32 S C 0.617 175.231 174.600 0.023 0.000 1.511 32 S CA -0.439 57.771 58.200 0.017 0.000 0.982 32 S CB 0.035 63.259 63.200 0.039 0.000 1.021 32 S HN 0.031 nan 8.310 nan 0.000 0.542 33 H N 2.027 121.106 119.070 0.014 0.000 3.469 33 H HA 0.753 5.306 4.556 -0.005 0.000 0.129 33 H C 0.272 175.606 175.328 0.010 0.000 1.536 33 H CA 0.894 56.950 56.048 0.014 0.000 1.619 33 H CB -0.360 29.415 29.762 0.022 0.000 1.021 33 H HN 0.457 nan 8.280 nan 0.000 0.712 41 E N 0.634 120.861 120.200 0.045 0.000 2.521 41 E HA 0.320 4.667 4.350 -0.005 0.000 0.265 41 E C -0.402 176.223 176.600 0.041 0.000 1.291 41 E CA 0.995 57.421 56.400 0.043 0.000 1.092 41 E CB 0.172 29.893 29.700 0.035 0.000 0.992 41 E HN 0.422 nan 8.360 nan 0.000 0.492 42 K N -0.398 120.024 120.400 0.036 0.000 2.571 42 K HA 0.556 4.873 4.320 -0.005 0.000 0.252 42 K C -1.721 174.892 176.600 0.022 0.000 0.956 42 K CA -0.494 55.812 56.287 0.031 0.000 0.822 42 K CB 1.962 34.484 32.500 0.037 0.000 1.286 42 K HN 0.384 nan 8.250 nan 0.000 0.439 43 A N 5.031 127.859 122.820 0.014 0.000 2.923 43 A HA 0.367 4.684 4.320 -0.005 0.000 0.343 43 A C -0.145 177.436 177.584 -0.005 0.000 1.199 43 A CA -0.608 51.431 52.037 0.004 0.000 0.878 43 A CB -0.183 18.819 19.000 0.003 0.000 1.104 43 A HN 0.627 nan 8.150 nan 0.000 0.483 44 L N 0.930 122.146 121.223 -0.011 0.000 2.490 44 L HA 0.048 4.385 4.340 -0.005 0.000 0.274 44 L C 1.417 178.262 176.870 -0.042 0.000 1.201 44 L CA -0.065 54.761 54.840 -0.024 0.000 0.869 44 L CB 0.540 42.580 42.059 -0.031 0.000 1.123 44 L HN 0.674 nan 8.230 nan 0.000 0.484 45 Q N 1.231 121.007 119.800 -0.039 0.000 2.402 45 Q HA 0.059 4.396 4.340 -0.005 0.000 0.206 45 Q C 0.401 176.357 176.000 -0.074 0.000 0.919 45 Q CA 0.394 56.170 55.803 -0.045 0.000 0.923 45 Q CB 0.895 29.618 28.738 -0.024 0.000 1.048 45 Q HN 0.876 nan 8.270 nan 0.000 0.515 46 S N -0.420 115.229 115.700 -0.085 0.000 2.720 46 S HA 0.616 5.083 4.470 -0.005 0.000 0.287 46 S C -0.902 173.570 174.600 -0.214 0.000 1.168 46 S CA -0.896 57.212 58.200 -0.152 0.000 0.832 46 S CB 2.201 65.372 63.200 -0.047 0.000 1.166 46 S HN 0.041 nan 8.310 nan 0.000 0.493 47 N N -0.070 118.380 118.700 -0.417 0.000 2.504 47 N HA 0.400 5.137 4.740 -0.005 0.000 0.268 47 N C -2.282 172.724 175.510 -0.841 0.000 1.184 47 N CA -0.365 52.354 53.050 -0.552 0.000 0.875 47 N CB 1.804 39.920 38.487 -0.619 0.000 1.630 47 N HN 0.811 nan 8.380 nan 0.000 0.486 48 H N 0.481 119.131 119.070 -0.699 0.000 3.017 48 H HA 0.499 5.052 4.556 -0.005 0.000 0.340 48 H C -1.233 173.786 175.328 -0.515 0.000 1.014 48 H CA -0.229 55.536 56.048 -0.472 0.000 1.341 48 H CB 0.871 30.483 29.762 -0.250 0.000 1.739 48 H HN 0.296 nan 8.280 nan 0.000 0.506 49 F N 0.909 120.916 119.950 0.095 0.000 2.520 49 F HA 0.486 5.012 4.527 -0.003 0.000 0.322 49 F C 0.132 175.942 175.800 0.017 0.000 1.103 49 F CA -0.755 57.265 58.000 0.033 0.000 0.926 49 F CB 2.000 40.998 39.000 -0.003 0.000 1.154 49 F HN 0.381 nan 8.300 nan 0.000 0.453 50 E N 3.935 124.238 120.200 0.172 0.000 2.256 50 E HA 0.790 5.137 4.350 -0.005 0.000 0.268 50 E C -1.443 175.140 176.600 -0.029 0.000 0.877 50 E CA -0.751 55.669 56.400 0.034 0.000 0.757 50 E CB 2.673 32.410 29.700 0.062 0.000 1.183 50 E HN 0.675 nan 8.360 nan 0.000 0.418 51 L N -1.187 119.938 121.223 -0.164 0.000 2.600 51 L HA 0.748 5.085 4.340 -0.005 0.000 0.257 51 L C -0.952 175.861 176.870 -0.095 0.000 1.048 51 L CA -0.990 53.803 54.840 -0.078 0.000 0.869 51 L CB 2.224 44.266 42.059 -0.028 0.000 1.482 51 L HN 0.244 nan 8.230 nan 0.000 0.408 52 S N 1.567 117.340 115.700 0.122 0.000 2.594 52 S HA 0.845 5.312 4.470 -0.005 0.000 0.296 52 S C -0.652 174.239 174.600 0.485 0.000 1.124 52 S CA -0.560 57.817 58.200 0.294 0.000 1.011 52 S CB 1.563 64.939 63.200 0.294 0.000 1.016 52 S HN 0.727 nan 8.310 nan 0.000 0.485 53 I N -0.258 120.589 120.570 0.462 0.000 2.730 53 I HA 0.708 4.875 4.170 -0.005 0.000 0.298 53 I C -1.038 175.192 176.117 0.188 0.000 1.089 53 I CA -0.867 60.658 61.300 0.374 0.000 1.041 53 I CB 2.102 40.196 38.000 0.156 0.000 1.235 53 I HN 0.427 nan 8.210 nan 0.000 0.423 54 K N 3.443 123.727 120.400 -0.194 0.000 2.376 54 K HA 0.700 5.017 4.320 -0.005 0.000 0.257 54 K C -1.215 175.280 176.600 -0.176 0.000 0.939 54 K CA -0.193 55.845 56.287 -0.415 0.000 0.809 54 K CB 2.003 33.778 32.500 -1.210 0.000 1.121 54 K HN 0.959 nan 8.250 nan 0.000 0.425 55 T N 1.384 115.881 114.554 -0.096 0.000 2.775 55 T HA 0.200 4.547 4.350 -0.005 0.000 0.320 55 T C -0.654 173.993 174.700 -0.088 0.000 1.597 55 T CA -0.481 61.576 62.100 -0.070 0.000 1.022 55 T CB 1.560 70.498 68.868 0.116 0.000 1.485 55 T HN 0.705 nan 8.240 nan 0.000 0.494 56 E N 0.509 120.645 120.200 -0.107 0.000 2.498 56 E HA 0.387 4.734 4.350 -0.005 0.000 0.203 56 E C 0.730 177.283 176.600 -0.079 0.000 1.013 56 E CA -0.251 56.088 56.400 -0.102 0.000 0.927 56 E CB 0.788 30.422 29.700 -0.109 0.000 1.012 56 E HN 0.727 nan 8.360 nan 0.000 0.482 57 A N 1.210 123.995 122.820 -0.058 0.000 2.425 57 A HA 0.125 4.442 4.320 -0.005 0.000 0.242 57 A C 1.164 178.732 177.584 -0.026 0.000 1.077 57 A CA 0.460 52.478 52.037 -0.032 0.000 0.781 57 A CB 0.269 19.275 19.000 0.009 0.000 1.020 57 A HN 0.174 nan 8.150 nan 0.000 0.494 58 T N -1.418 113.114 114.554 -0.037 0.000 3.040 58 T HA 0.283 4.630 4.350 -0.005 0.000 0.266 58 T C 0.110 174.788 174.700 -0.038 0.000 1.005 58 T CA 0.043 62.107 62.100 -0.059 0.000 0.906 58 T CB 0.092 68.916 68.868 -0.072 0.000 1.082 58 T HN 0.620 nan 8.240 nan 0.000 0.531 59 Q N 0.389 120.179 119.800 -0.016 0.000 2.268 59 Q HA 0.642 4.979 4.340 -0.005 0.000 0.266 59 Q C -0.739 175.262 176.000 0.001 0.000 1.006 59 Q CA -0.635 55.155 55.803 -0.020 0.000 0.824 59 Q CB 2.044 30.772 28.738 -0.017 0.000 1.306 59 Q HN 0.527 nan 8.270 nan 0.000 0.424 60 G N 0.985 109.768 108.800 -0.028 0.000 2.411 60 G HA2 0.376 4.333 3.960 -0.005 0.000 0.295 60 G HA3 0.376 4.333 3.960 -0.005 0.000 0.295 60 G C -2.273 172.563 174.900 -0.106 0.000 1.542 60 G CA -0.747 44.363 45.100 0.016 0.000 0.814 60 G HN 0.316 nan 8.290 nan 0.000 0.557 61 L N 1.777 122.941 121.223 -0.099 0.000 2.272 61 L HA 0.655 4.992 4.340 -0.005 0.000 0.289 61 L C 0.712 177.476 176.870 -0.176 0.000 1.032 61 L CA -0.572 54.173 54.840 -0.158 0.000 0.810 61 L CB 0.761 42.773 42.059 -0.079 0.000 1.205 61 L HN 0.585 nan 8.230 nan 0.000 0.422 62 I N 4.286 124.694 120.570 -0.270 0.000 2.405 62 I HA 0.061 4.228 4.170 -0.005 0.000 0.236 62 I C 0.400 176.384 176.117 -0.221 0.000 1.071 62 I CA 0.551 61.610 61.300 -0.402 0.000 1.398 62 I CB 0.112 37.845 38.000 -0.445 0.000 1.162 62 I HN 0.547 nan 8.210 nan 0.000 0.432 63 L N -0.745 120.402 121.223 -0.127 0.000 2.350 63 L HA 0.458 4.795 4.340 -0.005 0.000 0.260 63 L C -2.134 174.798 176.870 0.104 0.000 1.015 63 L CA -0.613 54.197 54.840 -0.049 0.000 0.821 63 L CB 3.048 44.979 42.059 -0.214 0.000 1.370 63 L HN 0.271 nan 8.230 nan 0.000 0.416 64 W N 3.175 124.469 121.300 -0.010 0.000 3.268 64 W HA 0.381 5.036 4.660 -0.009 0.000 0.330 64 W C -2.066 174.553 176.519 0.167 0.000 1.074 64 W CA -0.583 56.793 57.345 0.051 0.000 1.263 64 W CB 1.721 31.199 29.460 0.029 0.000 1.250 64 W HN 0.634 nan 8.180 nan 0.000 0.425 65 S N 4.267 119.980 115.700 0.021 0.000 2.448 65 S HA 0.854 5.321 4.470 -0.005 0.000 0.320 65 S C -0.025 174.639 174.600 0.105 0.000 1.071 65 S CA 0.659 58.953 58.200 0.156 0.000 1.113 65 S CB 0.459 63.726 63.200 0.111 0.000 0.972 65 S HN 0.946 nan 8.310 nan 0.000 0.465 66 G N 3.294 112.323 108.800 0.380 0.000 2.428 66 G HA2 0.259 4.216 3.960 -0.005 0.000 0.304 66 G HA3 0.259 4.216 3.960 -0.005 0.000 0.304 66 G C -0.299 174.853 174.900 0.420 0.000 1.303 66 G CA -0.543 44.783 45.100 0.378 0.000 0.825 66 G HN 0.491 nan 8.290 nan 0.000 0.484 67 K N -0.971 119.630 120.400 0.334 0.000 2.284 67 K HA 0.302 4.619 4.320 -0.005 0.000 0.198 67 K C 1.472 178.200 176.600 0.213 0.000 1.048 67 K CA 1.068 57.506 56.287 0.252 0.000 0.987 67 K CB 0.032 32.632 32.500 0.168 0.000 0.800 67 K HN 1.715 nan 8.250 nan 0.000 0.486 68 G N 1.407 110.336 108.800 0.214 0.000 2.132 68 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.228 68 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.228 68 G C -0.271 174.600 174.900 -0.047 0.000 1.000 68 G CA 0.023 45.108 45.100 -0.024 0.000 0.693 68 G HN 0.170 nan 8.290 nan 0.000 0.515 69 L N -0.203 121.049 121.223 0.049 0.000 2.334 69 L HA 0.446 4.783 4.340 -0.005 0.000 0.276 69 L C 1.676 178.573 176.870 0.046 0.000 1.014 69 L CA -0.994 53.859 54.840 0.022 0.000 0.815 69 L CB 1.272 43.356 42.059 0.043 0.000 1.268 69 L HN 0.145 nan 8.230 nan 0.000 0.428 70 E N 1.713 121.917 120.200 0.007 0.000 2.169 70 E HA -0.309 4.038 4.350 -0.005 0.000 0.202 70 E C 1.830 178.468 176.600 0.062 0.000 1.016 70 E CA 2.102 58.514 56.400 0.020 0.000 0.817 70 E CB 0.017 29.716 29.700 -0.002 0.000 0.736 70 E HN 0.567 nan 8.360 nan 0.000 0.462 71 R N 0.629 121.164 120.500 0.059 0.000 2.119 71 R HA 0.070 4.407 4.340 -0.005 0.000 0.222 71 R C 1.080 177.430 176.300 0.084 0.000 1.088 71 R CA 0.372 56.509 56.100 0.061 0.000 0.984 71 R CB -0.198 30.129 30.300 0.044 0.000 0.884 71 R HN -0.173 nan 8.270 nan 0.000 0.447 72 S N 1.848 117.615 115.700 0.112 0.000 2.558 72 S HA -0.028 4.439 4.470 -0.005 0.000 0.287 72 S C -0.553 174.144 174.600 0.162 0.000 1.321 72 S CA 0.024 58.307 58.200 0.139 0.000 1.048 72 S CB 0.477 63.786 63.200 0.182 0.000 0.844 72 S HN 0.300 nan 8.310 nan 0.000 0.512 73 D N 0.693 121.144 120.400 0.085 0.000 2.312 73 D HA 0.562 5.199 4.640 -0.005 0.000 0.248 73 D C -0.194 176.117 176.300 0.019 0.000 1.086 73 D CA -0.426 53.555 54.000 -0.032 0.000 0.948 73 D CB 0.388 41.139 40.800 -0.080 0.000 1.162 73 D HN 0.616 nan 8.370 nan 0.000 0.446 74 Y N -1.345 118.900 120.300 -0.091 0.000 2.689 74 Y HA 0.714 5.263 4.550 -0.002 0.000 0.333 74 Y C -1.578 174.135 175.900 -0.312 0.000 1.190 74 Y CA -1.619 56.297 58.100 -0.307 0.000 1.063 74 Y CB 1.349 39.393 38.460 -0.692 0.000 1.294 74 Y HN 0.396 nan 8.280 nan 0.000 0.466 75 I N 1.377 121.826 120.570 -0.202 0.000 2.649 75 I HA 0.818 4.985 4.170 -0.005 0.000 0.289 75 I C -1.585 174.383 176.117 -0.248 0.000 1.222 75 I CA -0.661 60.600 61.300 -0.065 0.000 1.046 75 I CB 1.590 39.607 38.000 0.030 0.000 1.272 75 I HN 1.126 nan 8.210 nan 0.000 0.425 76 A N 7.245 129.999 122.820 -0.111 0.000 2.593 76 A HA 0.896 5.213 4.320 -0.005 0.000 0.290 76 A C -2.124 175.501 177.584 0.069 0.000 1.126 76 A CA -0.603 51.390 52.037 -0.073 0.000 0.695 76 A CB 1.996 21.014 19.000 0.030 0.000 1.290 76 A HN 0.611 nan 8.150 nan 0.000 0.414 77 L N 0.212 121.455 121.223 0.033 0.000 2.409 77 L HA 0.788 5.125 4.340 -0.005 0.000 0.272 77 L C -0.059 176.768 176.870 -0.072 0.000 0.980 77 L CA -0.468 54.368 54.840 -0.006 0.000 0.826 77 L CB 2.005 44.011 42.059 -0.088 0.000 1.268 77 L HN 1.040 nan 8.230 nan 0.000 0.407 78 A N 3.707 126.447 122.820 -0.134 0.000 2.572 78 A HA 0.769 5.086 4.320 -0.005 0.000 0.295 78 A C -1.115 176.344 177.584 -0.209 0.000 1.072 78 A CA -0.513 51.338 52.037 -0.309 0.000 0.691 78 A CB 1.484 20.000 19.000 -0.806 0.000 1.291 78 A HN 0.614 nan 8.150 nan 0.000 0.404 79 I N 1.536 121.996 120.570 -0.184 0.000 2.325 79 I HA 0.379 4.546 4.170 -0.005 0.000 0.291 79 I C -0.795 175.271 176.117 -0.086 0.000 1.019 79 I CA -0.430 60.817 61.300 -0.087 0.000 1.302 79 I CB 1.332 39.306 38.000 -0.043 0.000 1.401 79 I HN 0.259 nan 8.210 nan 0.000 0.485 80 V N 5.860 125.764 119.914 -0.017 0.000 2.443 80 V HA 0.200 4.317 4.120 -0.005 0.000 0.293 80 V C -0.178 175.961 176.094 0.074 0.000 1.021 80 V CA -0.588 61.721 62.300 0.015 0.000 0.848 80 V CB 1.367 33.221 31.823 0.052 0.000 0.998 80 V HN 0.791 nan 8.190 nan 0.000 0.424 81 D N 4.762 125.184 120.400 0.036 0.000 2.697 81 D HA -0.205 4.432 4.640 -0.005 0.000 0.235 81 D C 1.310 177.594 176.300 -0.027 0.000 1.167 81 D CA 1.585 55.607 54.000 0.037 0.000 0.656 81 D CB -0.705 40.155 40.800 0.100 0.000 1.025 81 D HN 1.371 nan 8.370 nan 0.000 0.419 82 G N -0.987 107.724 108.800 -0.148 0.000 2.205 82 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.261 82 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.261 82 G C 0.167 174.696 174.900 -0.619 0.000 0.980 82 G CA 0.411 45.261 45.100 -0.417 0.000 0.632 82 G HN 0.438 nan 8.290 nan 0.000 0.533 83 F N -0.176 119.775 119.950 0.002 0.000 2.565 83 F HA 0.614 5.140 4.527 -0.002 0.000 0.313 83 F C 0.491 176.286 175.800 -0.008 0.000 1.091 83 F CA -1.214 56.788 58.000 0.004 0.000 0.915 83 F CB 2.205 41.211 39.000 0.010 0.000 1.208 83 F HN -0.025 nan 8.300 nan 0.000 0.453 84 V N 2.992 123.013 119.914 0.179 0.000 2.485 84 V HA 0.146 4.263 4.120 -0.005 0.000 0.287 84 V C -0.353 175.795 176.094 0.088 0.000 1.022 84 V CA -0.028 62.320 62.300 0.081 0.000 1.067 84 V CB 0.489 32.343 31.823 0.053 0.000 0.967 84 V HN 0.785 nan 8.190 nan 0.000 0.479 85 Q N 4.607 124.446 119.800 0.065 0.000 2.304 85 Q HA 0.679 5.016 4.340 -0.005 0.000 0.270 85 Q C -0.731 175.337 176.000 0.114 0.000 1.035 85 Q CA -0.764 55.091 55.803 0.088 0.000 0.781 85 Q CB 2.045 30.846 28.738 0.105 0.000 1.261 85 Q HN 0.703 nan 8.270 nan 0.000 0.444 86 M N 4.773 124.439 119.600 0.111 0.000 2.211 86 M HA 0.474 4.951 4.480 -0.005 0.000 0.356 86 M C -1.230 175.171 176.300 0.169 0.000 1.216 86 M CA -0.081 55.310 55.300 0.152 0.000 1.134 86 M CB 0.924 33.618 32.600 0.157 0.000 1.564 86 M HN 0.975 nan 8.290 nan 0.000 0.463 87 M N 6.625 126.352 119.600 0.211 0.000 2.371 87 M HA 0.561 5.038 4.480 -0.005 0.000 0.287 87 M C -2.284 174.135 176.300 0.198 0.000 1.149 87 M CA -0.563 54.814 55.300 0.128 0.000 0.929 87 M CB 1.932 34.615 32.600 0.138 0.000 1.683 87 M HN 0.772 nan 8.290 nan 0.000 0.470 88 Y N 0.243 120.497 120.300 -0.077 0.000 2.552 88 Y HA 0.773 5.320 4.550 -0.005 0.000 0.337 88 Y C -2.089 173.512 175.900 -0.499 0.000 1.094 88 Y CA -1.105 56.791 58.100 -0.339 0.000 1.028 88 Y CB 1.201 39.525 38.460 -0.228 0.000 1.321 88 Y HN 0.644 nan 8.280 nan 0.000 0.456 89 D N 2.771 122.709 120.400 -0.770 0.000 2.593 89 D HA 0.390 5.027 4.640 -0.005 0.000 0.251 89 D C -0.364 175.749 176.300 -0.312 0.000 1.140 89 D CA -0.534 53.145 54.000 -0.535 0.000 0.855 89 D CB 2.054 42.479 40.800 -0.626 0.000 1.267 89 D HN 0.805 nan 8.370 nan 0.000 0.532 90 L N 2.190 123.339 121.223 -0.124 0.000 2.556 90 L HA 0.424 4.761 4.340 -0.005 0.000 0.226 90 L C 1.615 178.448 176.870 -0.060 0.000 1.089 90 L CA 0.327 55.128 54.840 -0.065 0.000 0.864 90 L CB 0.468 42.525 42.059 -0.003 0.000 1.067 90 L HN 0.661 nan 8.230 nan 0.000 0.477 91 G N -1.317 107.441 108.800 -0.070 0.000 3.272 91 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.219 91 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.219 91 G C 0.479 175.355 174.900 -0.041 0.000 0.952 91 G CA 0.012 45.086 45.100 -0.044 0.000 0.833 91 G HN 0.093 nan 8.290 nan 0.000 0.608 92 S N 1.298 116.967 115.700 -0.053 0.000 2.751 92 S HA 0.540 5.007 4.470 -0.005 0.000 0.247 92 S C 0.031 174.591 174.600 -0.067 0.000 1.103 92 S CA 0.180 58.350 58.200 -0.049 0.000 1.090 92 S CB 0.522 63.699 63.200 -0.038 0.000 0.928 92 S HN 0.582 nan 8.310 nan 0.000 0.502 93 K N 0.403 120.754 120.400 -0.082 0.000 7.455 93 K HA -0.114 4.203 4.320 -0.005 0.000 0.613 93 K C -3.302 173.203 176.600 -0.157 0.000 2.565 93 K CA -0.385 55.845 56.287 -0.096 0.000 1.987 93 K CB -1.172 31.287 32.500 -0.068 0.000 2.328 93 K HN 0.155 nan 8.250 nan 0.000 0.309 94 P HA 0.312 nan 4.420 nan 0.000 0.274 94 P C -1.168 175.969 177.300 -0.273 0.000 1.256 94 P CA -0.695 62.254 63.100 -0.252 0.000 0.795 94 P CB 0.803 32.418 31.700 -0.142 0.000 1.038 95 V N 1.293 120.960 119.914 -0.412 0.000 2.808 95 V HA 0.437 4.554 4.120 -0.005 0.000 0.308 95 V C -1.245 174.674 176.094 -0.291 0.000 1.099 95 V CA -0.798 61.293 62.300 -0.349 0.000 0.920 95 V CB 2.300 33.868 31.823 -0.426 0.000 1.014 95 V HN 0.135 nan 8.190 nan 0.000 0.425 96 V N 7.325 127.152 119.914 -0.146 0.000 2.459 96 V HA 0.569 4.686 4.120 -0.005 0.000 0.295 96 V C -0.785 175.286 176.094 -0.038 0.000 1.029 96 V CA -0.606 61.657 62.300 -0.062 0.000 0.874 96 V CB 1.645 33.460 31.823 -0.013 0.000 0.985 96 V HN 0.684 nan 8.190 nan 0.000 0.438 97 L N 5.762 126.986 121.223 0.002 0.000 2.294 97 L HA 0.586 4.923 4.340 -0.005 0.000 0.283 97 L C -0.042 176.839 176.870 0.020 0.000 1.015 97 L CA 0.027 54.871 54.840 0.006 0.000 0.831 97 L CB 1.295 43.369 42.059 0.026 0.000 1.217 97 L HN 0.569 nan 8.230 nan 0.000 0.420 98 R N 1.551 122.048 120.500 -0.004 0.000 2.445 98 R HA 0.625 4.962 4.340 -0.005 0.000 0.308 98 R C -0.252 176.024 176.300 -0.039 0.000 0.961 98 R CA -0.279 55.816 56.100 -0.007 0.000 0.862 98 R CB 1.627 31.907 30.300 -0.033 0.000 1.144 98 R HN 0.628 nan 8.270 nan 0.000 0.447 99 S N 0.955 116.656 115.700 0.002 0.000 2.601 99 S HA 0.068 4.535 4.470 -0.005 0.000 0.271 99 S C 0.937 175.480 174.600 -0.095 0.000 1.305 99 S CA -0.213 57.993 58.200 0.010 0.000 1.022 99 S CB 1.086 64.350 63.200 0.107 0.000 0.940 99 S HN 0.727 nan 8.310 nan 0.000 0.525 100 T N 0.717 115.232 114.554 -0.065 0.000 3.163 100 T HA 0.275 4.622 4.350 -0.005 0.000 0.252 100 T C -0.016 174.765 174.700 0.135 0.000 1.056 100 T CA -0.290 61.725 62.100 -0.141 0.000 0.947 100 T CB -0.236 68.579 68.868 -0.089 0.000 1.016 100 T HN 0.274 nan 8.240 nan 0.000 0.554 101 V N 3.600 123.677 119.914 0.272 0.000 2.311 101 V HA 0.351 4.468 4.120 -0.005 0.000 0.275 101 V C -2.460 173.836 176.094 0.337 0.000 1.022 101 V CA -2.305 60.167 62.300 0.287 0.000 0.830 101 V CB 1.004 32.934 31.823 0.178 0.000 1.012 101 V HN 0.201 nan 8.190 nan 0.000 0.452 102 P HA 0.020 nan 4.420 nan 0.000 0.257 102 P C 0.670 177.938 177.300 -0.053 0.000 1.189 102 P CA 0.276 63.301 63.100 -0.124 0.000 0.780 102 P CB 0.503 32.144 31.700 -0.098 0.000 0.772 103 I N 3.776 124.290 120.570 -0.093 0.000 2.716 103 I HA -0.071 4.096 4.170 -0.005 0.000 0.259 103 I C 0.885 176.978 176.117 -0.039 0.000 1.172 103 I CA 0.592 61.881 61.300 -0.018 0.000 1.478 103 I CB -0.285 37.716 38.000 0.001 0.000 1.104 103 I HN 0.236 nan 8.210 nan 0.000 0.439 104 N N 0.650 119.290 118.700 -0.100 0.000 3.050 104 N HA -0.008 4.729 4.740 -0.005 0.000 0.289 104 N C 0.386 175.828 175.510 -0.113 0.000 1.209 104 N CA 0.771 53.763 53.050 -0.096 0.000 1.154 104 N CB -0.304 38.115 38.487 -0.114 0.000 1.444 104 N HN 0.365 nan 8.380 nan 0.000 0.529 105 T N -2.475 112.008 114.554 -0.118 0.000 3.043 105 T HA 0.102 4.449 4.350 -0.005 0.000 0.272 105 T C 0.567 175.033 174.700 -0.389 0.000 0.990 105 T CA -0.512 61.462 62.100 -0.209 0.000 0.897 105 T CB -0.354 68.442 68.868 -0.120 0.000 1.111 105 T HN 0.363 nan 8.240 nan 0.000 0.529 106 N N 1.621 120.173 118.700 -0.247 0.000 2.721 106 N HA -0.207 4.530 4.740 -0.005 0.000 0.249 106 N C -1.079 174.278 175.510 -0.254 0.000 1.072 106 N CA 0.753 53.650 53.050 -0.254 0.000 0.710 106 N CB -2.117 36.223 38.487 -0.244 0.000 0.993 106 N HN 0.863 nan 8.380 nan 0.000 0.547 107 H N -1.266 117.764 119.070 -0.067 0.000 2.727 107 H HA 0.212 4.768 4.556 -0.001 0.000 0.330 107 H C -0.478 174.888 175.328 0.064 0.000 0.986 107 H CA -1.068 54.977 56.048 -0.006 0.000 1.251 107 H CB 0.412 30.206 29.762 0.054 0.000 1.493 107 H HN 0.193 nan 8.280 nan 0.000 0.515 108 W N 3.103 124.522 121.300 0.199 0.000 2.601 108 W HA -0.084 4.577 4.660 0.001 0.000 0.333 108 W C 0.025 176.635 176.519 0.152 0.000 1.080 108 W CA 0.694 58.133 57.345 0.157 0.000 1.212 108 W CB 0.203 29.740 29.460 0.129 0.000 1.127 108 W HN 0.404 nan 8.180 nan 0.000 0.558 109 T N 2.560 117.378 114.554 0.439 0.000 2.912 109 T HA 0.167 4.514 4.350 -0.005 0.000 0.299 109 T C -1.290 173.603 174.700 0.322 0.000 1.052 109 T CA -0.847 61.440 62.100 0.313 0.000 0.996 109 T CB 1.362 70.359 68.868 0.216 0.000 1.070 109 T HN 0.239 nan 8.240 nan 0.000 0.465 110 H N 1.193 120.358 119.070 0.158 0.000 2.487 110 H HA 0.709 5.262 4.556 -0.004 0.000 0.333 110 H C -0.673 174.722 175.328 0.111 0.000 1.114 110 H CA -0.468 55.657 56.048 0.127 0.000 1.310 110 H CB 0.478 30.299 29.762 0.098 0.000 1.462 110 H HN 0.437 nan 8.280 nan 0.000 0.516 111 I N 3.602 124.013 120.570 -0.264 0.000 2.545 111 I HA 0.313 4.480 4.170 -0.005 0.000 0.292 111 I C -0.752 175.247 176.117 -0.196 0.000 1.040 111 I CA -0.798 60.426 61.300 -0.126 0.000 1.068 111 I CB 1.876 39.833 38.000 -0.072 0.000 1.251 111 I HN 0.422 nan 8.210 nan 0.000 0.424 112 K N 5.116 125.513 120.400 -0.004 0.000 2.637 112 K HA 0.818 5.135 4.320 -0.005 0.000 0.248 112 K C -1.857 174.824 176.600 0.135 0.000 0.971 112 K CA -0.331 56.004 56.287 0.081 0.000 0.858 112 K CB 1.848 34.443 32.500 0.158 0.000 1.170 112 K HN 0.771 nan 8.250 nan 0.000 0.443 113 A N 3.472 126.396 122.820 0.172 0.000 2.475 113 A HA 0.772 5.089 4.320 -0.005 0.000 0.301 113 A C -1.833 175.831 177.584 0.134 0.000 1.059 113 A CA -0.723 51.397 52.037 0.139 0.000 0.710 113 A CB 0.798 19.891 19.000 0.154 0.000 1.288 113 A HN 0.741 nan 8.150 nan 0.000 0.408 114 Y N -0.686 119.529 120.300 -0.142 0.000 2.655 114 Y HA 0.868 5.415 4.550 -0.004 0.000 0.336 114 Y C -0.692 174.977 175.900 -0.385 0.000 1.154 114 Y CA -1.186 56.679 58.100 -0.391 0.000 1.055 114 Y CB 1.372 39.576 38.460 -0.425 0.000 1.295 114 Y HN 0.784 nan 8.280 nan 0.000 0.465 115 R N 1.522 121.808 120.500 -0.357 0.000 2.533 115 R HA 0.702 5.039 4.340 -0.005 0.000 0.288 115 R C -2.469 173.676 176.300 -0.258 0.000 1.039 115 R CA -0.782 55.096 56.100 -0.369 0.000 0.909 115 R CB 2.203 32.143 30.300 -0.600 0.000 1.195 115 R HN 0.747 nan 8.270 nan 0.000 0.438 116 V N 6.372 126.214 119.914 -0.120 0.000 2.284 116 V HA 0.226 4.343 4.120 -0.005 0.000 0.274 116 V C 0.628 176.688 176.094 -0.057 0.000 1.023 116 V CA -0.318 61.948 62.300 -0.056 0.000 0.808 116 V CB 0.718 32.566 31.823 0.042 0.000 1.035 116 V HN 1.028 nan 8.190 nan 0.000 0.445 117 Q N 2.862 122.615 119.800 -0.077 0.000 1.972 117 Q HA -0.357 3.980 4.340 -0.005 0.000 0.352 117 Q C 1.335 177.311 176.000 -0.039 0.000 1.270 117 Q CA 2.568 58.341 55.803 -0.051 0.000 0.950 117 Q CB -0.607 28.119 28.738 -0.021 0.000 2.089 117 Q HN 0.730 nan 8.270 nan 0.000 0.757 118 R N 0.897 121.397 120.500 0.001 0.000 2.373 118 R HA 0.223 4.560 4.340 -0.005 0.000 0.221 118 R C -0.047 176.303 176.300 0.082 0.000 0.893 118 R CA 0.015 56.153 56.100 0.062 0.000 1.049 118 R CB 0.539 30.863 30.300 0.040 0.000 1.119 118 R HN 0.307 nan 8.270 nan 0.000 0.535 119 E N 0.455 120.666 120.200 0.019 0.000 2.266 119 E HA 0.437 4.784 4.350 -0.005 0.000 0.277 119 E C -0.195 176.373 176.600 -0.054 0.000 1.018 119 E CA -0.477 55.925 56.400 0.003 0.000 0.840 119 E CB 1.781 31.476 29.700 -0.010 0.000 1.082 119 E HN 0.170 nan 8.360 nan 0.000 0.395 120 G N 0.572 109.334 108.800 -0.063 0.000 2.660 120 G HA2 0.517 4.474 3.960 -0.005 0.000 0.294 120 G HA3 0.517 4.474 3.960 -0.005 0.000 0.294 120 G C -1.001 173.736 174.900 -0.272 0.000 1.369 120 G CA -0.555 44.436 45.100 -0.182 0.000 0.912 120 G HN 0.465 nan 8.290 nan 0.000 0.479 121 S N -0.937 114.479 115.700 -0.472 0.000 2.667 121 S HA 0.866 5.333 4.470 -0.005 0.000 0.292 121 S C -1.540 172.929 174.600 -0.218 0.000 1.126 121 S CA -0.832 57.145 58.200 -0.371 0.000 0.881 121 S CB 2.181 65.052 63.200 -0.548 0.000 1.132 121 S HN 1.416 nan 8.310 nan 0.000 0.492 122 L N 0.728 121.891 121.223 -0.099 0.000 2.513 122 L HA 0.667 5.004 4.340 -0.005 0.000 0.261 122 L C -1.479 175.401 176.870 0.016 0.000 0.945 122 L CA -0.075 54.754 54.840 -0.018 0.000 0.848 122 L CB 2.091 44.155 42.059 0.008 0.000 1.334 122 L HN 1.043 nan 8.230 nan 0.000 0.407 123 Q N 3.474 123.305 119.800 0.051 0.000 2.295 123 Q HA 0.689 5.026 4.340 -0.005 0.000 0.259 123 Q C -2.091 173.964 176.000 0.091 0.000 0.966 123 Q CA -0.543 55.304 55.803 0.074 0.000 0.763 123 Q CB 2.061 30.856 28.738 0.096 0.000 1.283 123 Q HN 0.555 nan 8.270 nan 0.000 0.445 124 V N 4.522 124.491 119.914 0.093 0.000 2.347 124 V HA 0.773 4.890 4.120 -0.005 0.000 0.280 124 V C 0.935 177.104 176.094 0.125 0.000 1.021 124 V CA 0.583 62.949 62.300 0.110 0.000 0.847 124 V CB 0.360 32.250 31.823 0.112 0.000 0.990 124 V HN 1.078 nan 8.190 nan 0.000 0.444 125 G N 5.365 114.256 108.800 0.153 0.000 2.527 125 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.262 125 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.262 125 G C 0.470 175.442 174.900 0.120 0.000 1.153 125 G CA 0.454 45.639 45.100 0.142 0.000 0.954 125 G HN 0.577 nan 8.290 nan 0.000 0.552 126 N N 2.099 120.854 118.700 0.092 0.000 2.171 126 N HA 0.134 4.871 4.740 -0.005 0.000 0.212 126 N C 1.023 176.571 175.510 0.065 0.000 1.184 126 N CA 0.887 53.981 53.050 0.073 0.000 0.888 126 N CB 0.606 39.128 38.487 0.058 0.000 1.038 126 N HN 0.921 nan 8.380 nan 0.000 0.517 127 E N 1.091 121.331 120.200 0.068 0.000 2.492 127 E HA 0.113 4.460 4.350 -0.005 0.000 0.266 127 E C -0.065 176.563 176.600 0.047 0.000 1.187 127 E CA -0.190 56.242 56.400 0.054 0.000 1.036 127 E CB 0.626 30.361 29.700 0.057 0.000 0.994 127 E HN 0.021 nan 8.360 nan 0.000 0.468 128 A N 2.493 125.332 122.820 0.033 0.000 2.409 128 A HA 0.306 4.623 4.320 -0.005 0.000 0.262 128 A C -2.155 175.442 177.584 0.022 0.000 1.113 128 A CA -1.368 50.685 52.037 0.027 0.000 0.790 128 A CB -0.074 18.936 19.000 0.016 0.000 1.046 128 A HN 0.477 nan 8.150 nan 0.000 0.496 129 P HA 0.081 nan 4.420 nan 0.000 0.265 129 P C -0.463 176.829 177.300 -0.014 0.000 1.193 129 P CA 0.131 63.237 63.100 0.010 0.000 0.765 129 P CB 0.350 32.058 31.700 0.014 0.000 0.823 130 I N 3.313 123.869 120.570 -0.024 0.000 2.371 130 I HA 0.213 4.380 4.170 -0.005 0.000 0.290 130 I C 0.966 177.051 176.117 -0.053 0.000 1.028 130 I CA 0.159 61.439 61.300 -0.032 0.000 1.345 130 I CB 0.596 38.580 38.000 -0.026 0.000 1.407 130 I HN 0.368 nan 8.210 nan 0.000 0.501 131 T N 2.218 116.742 114.554 -0.051 0.000 2.930 131 T HA 0.948 5.295 4.350 -0.005 0.000 0.290 131 T C -0.011 174.663 174.700 -0.043 0.000 1.052 131 T CA -0.788 61.274 62.100 -0.063 0.000 1.017 131 T CB 2.689 71.521 68.868 -0.061 0.000 1.137 131 T HN 0.881 nan 8.240 nan 0.000 0.511 132 G N 0.007 108.785 108.800 -0.036 0.000 2.427 132 G HA2 0.621 4.578 3.960 -0.005 0.000 0.306 132 G HA3 0.621 4.578 3.960 -0.005 0.000 0.306 132 G C -1.489 173.408 174.900 -0.005 0.000 1.280 132 G CA -0.432 44.652 45.100 -0.027 0.000 0.837 132 G HN 1.619 nan 8.290 nan 0.000 0.482 133 S N -0.918 114.774 115.700 -0.014 0.000 2.570 133 S HA 0.630 5.097 4.470 -0.005 0.000 0.286 133 S C -0.213 174.363 174.600 -0.039 0.000 1.143 133 S CA 0.062 58.271 58.200 0.014 0.000 0.921 133 S CB 0.948 64.155 63.200 0.012 0.000 1.108 133 S HN 2.133 nan 8.310 nan 0.000 0.456 134 S N 1.640 117.313 115.700 -0.044 0.000 2.580 134 S HA 0.445 4.912 4.470 -0.005 0.000 0.266 134 S C -2.584 171.980 174.600 -0.060 0.000 1.354 134 S CA -0.568 57.564 58.200 -0.113 0.000 1.008 134 S CB -0.885 62.245 63.200 -0.117 0.000 0.898 134 S HN 0.544 nan 8.310 nan 0.000 0.555 135 P HA 0.052 nan 4.420 nan 0.000 0.265 135 P C 0.010 177.291 177.300 -0.032 0.000 1.187 135 P CA -0.181 62.890 63.100 -0.048 0.000 0.766 135 P CB 0.255 31.923 31.700 -0.054 0.000 0.820 136 L N 2.262 123.471 121.223 -0.024 0.000 2.559 136 L HA 0.178 4.515 4.340 -0.005 0.000 0.282 136 L C 1.184 178.044 176.870 -0.017 0.000 1.232 136 L CA 1.532 56.363 54.840 -0.016 0.000 0.885 136 L CB -0.546 41.505 42.059 -0.014 0.000 1.131 136 L HN 0.783 nan 8.230 nan 0.000 0.498 137 G N 2.461 111.254 108.800 -0.013 0.000 2.350 137 G HA2 0.121 4.078 3.960 -0.005 0.000 0.085 137 G HA3 0.121 4.078 3.960 -0.005 0.000 0.085 137 G C -0.515 174.378 174.900 -0.011 0.000 1.159 137 G CA -0.129 44.963 45.100 -0.013 0.000 1.146 137 G HN 0.958 nan 8.290 nan 0.000 0.449 138 A N -0.376 122.437 122.820 -0.013 0.000 2.567 138 A HA 0.507 4.824 4.320 -0.005 0.000 0.236 138 A C 1.426 179.006 177.584 -0.007 0.000 1.088 138 A CA 2.485 54.515 52.037 -0.011 0.000 0.776 138 A CB -0.125 18.866 19.000 -0.016 0.000 1.033 138 A HN 2.262 nan 8.150 nan 0.000 0.513 139 T N -2.628 111.920 114.554 -0.010 0.000 3.131 139 T HA 0.275 4.622 4.350 -0.005 0.000 0.283 139 T C 0.173 174.858 174.700 -0.026 0.000 0.906 139 T CA -0.013 62.080 62.100 -0.012 0.000 0.882 139 T CB -0.097 68.764 68.868 -0.012 0.000 1.208 139 T HN 0.682 nan 8.240 nan 0.000 0.561 140 Q N 0.871 120.656 119.800 -0.025 0.000 2.365 140 Q HA 0.608 4.945 4.340 -0.005 0.000 0.269 140 Q C -1.520 174.460 176.000 -0.034 0.000 1.061 140 Q CA -0.805 54.978 55.803 -0.032 0.000 0.816 140 Q CB 3.143 31.869 28.738 -0.020 0.000 1.325 140 Q HN 0.292 nan 8.270 nan 0.000 0.446 141 L N 3.146 124.342 121.223 -0.046 0.000 2.295 141 L HA 0.204 4.541 4.340 -0.005 0.000 0.288 141 L C -0.676 176.187 176.870 -0.011 0.000 1.079 141 L CA -0.205 54.611 54.840 -0.040 0.000 0.830 141 L CB 0.348 42.370 42.059 -0.062 0.000 1.200 141 L HN 0.525 nan 8.230 nan 0.000 0.438 142 D N 3.428 123.828 120.400 0.001 0.000 2.390 142 D HA 0.212 4.849 4.640 -0.005 0.000 0.249 142 D C -0.008 176.317 176.300 0.042 0.000 1.144 142 D CA 0.507 54.519 54.000 0.020 0.000 0.880 142 D CB 1.527 42.340 40.800 0.022 0.000 1.182 142 D HN 0.505 nan 8.370 nan 0.000 0.451 143 T N -0.051 114.532 114.554 0.047 0.000 2.733 143 T HA 0.107 4.454 4.350 -0.005 0.000 0.312 143 T C -0.959 173.774 174.700 0.054 0.000 1.590 143 T CA -0.706 61.434 62.100 0.066 0.000 1.005 143 T CB 1.303 70.216 68.868 0.075 0.000 1.528 143 T HN 0.313 nan 8.240 nan 0.000 0.496 144 D N -0.146 120.286 120.400 0.054 0.000 2.395 144 D HA 0.336 4.973 4.640 -0.005 0.000 0.213 144 D C 1.451 177.709 176.300 -0.070 0.000 1.110 144 D CA 0.777 54.793 54.000 0.027 0.000 0.835 144 D CB -0.086 40.743 40.800 0.050 0.000 0.965 144 D HN 1.354 nan 8.370 nan 0.000 0.505 145 G N -0.210 108.553 108.800 -0.061 0.000 2.175 145 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.244 145 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.244 145 G C 0.555 175.336 174.900 -0.198 0.000 0.982 145 G CA -0.007 44.999 45.100 -0.158 0.000 0.641 145 G HN 0.808 nan 8.290 nan 0.000 0.527 146 A N -0.296 122.483 122.820 -0.069 0.000 2.540 146 A HA 0.630 4.947 4.320 -0.005 0.000 0.239 146 A C 0.068 177.701 177.584 0.082 0.000 1.061 146 A CA 1.122 53.163 52.037 0.006 0.000 0.758 146 A CB 0.741 19.929 19.000 0.314 0.000 0.991 146 A HN 1.723 nan 8.150 nan 0.000 0.502 147 L N 1.708 122.853 121.223 -0.131 0.000 2.393 147 L HA 0.924 5.261 4.340 -0.005 0.000 0.260 147 L C -1.812 174.928 176.870 -0.217 0.000 1.002 147 L CA -0.472 54.382 54.840 0.023 0.000 0.818 147 L CB 1.738 43.822 42.059 0.043 0.000 1.369 147 L HN 0.783 nan 8.230 nan 0.000 0.412 148 W N 4.599 126.034 121.300 0.225 0.000 3.138 148 W HA 0.672 5.330 4.660 -0.003 0.000 0.331 148 W C -1.607 175.020 176.519 0.180 0.000 1.166 148 W CA -0.406 57.082 57.345 0.238 0.000 1.212 148 W CB 1.766 31.316 29.460 0.149 0.000 1.399 148 W HN 0.245 nan 8.180 nan 0.000 0.514 149 L N 2.641 124.124 121.223 0.434 0.000 2.372 149 L HA 0.726 5.063 4.340 -0.005 0.000 0.274 149 L C 0.665 177.546 176.870 0.017 0.000 0.988 149 L CA 0.285 55.239 54.840 0.190 0.000 0.833 149 L CB 1.514 43.722 42.059 0.250 0.000 1.236 149 L HN 0.795 nan 8.230 nan 0.000 0.410 150 G N 1.943 110.623 108.800 -0.199 0.000 2.179 150 G HA2 0.208 4.165 3.960 -0.005 0.000 0.220 150 G HA3 0.208 4.165 3.960 -0.005 0.000 0.220 150 G C 0.379 175.289 174.900 0.017 0.000 0.990 150 G CA -0.075 44.840 45.100 -0.308 0.000 0.646 150 G HN 1.424 nan 8.290 nan 0.000 0.517 151 G N -0.873 107.956 108.800 0.048 0.000 2.359 151 G HA2 0.641 4.598 3.960 -0.005 0.000 0.293 151 G HA3 0.641 4.598 3.960 -0.005 0.000 0.293 151 G C -0.784 173.973 174.900 -0.238 0.000 1.300 151 G CA 0.115 45.186 45.100 -0.048 0.000 0.888 151 G HN 1.785 nan 8.290 nan 0.000 0.541 152 M N -0.865 118.369 119.600 -0.610 0.000 2.465 152 M HA 0.687 5.164 4.480 -0.005 0.000 0.284 152 M C 0.330 175.892 176.300 -1.230 0.000 1.212 152 M CA -0.670 54.005 55.300 -1.041 0.000 0.910 152 M CB 2.344 34.319 32.600 -1.042 0.000 1.725 152 M HN 0.751 nan 8.290 nan 0.000 0.477 153 E N 2.469 121.794 120.200 -1.458 0.000 1.983 153 E HA -0.056 4.291 4.350 -0.005 0.000 0.208 153 E C -0.092 176.128 176.600 -0.633 0.000 1.006 153 E CA 1.572 57.449 56.400 -0.872 0.000 0.872 153 E CB 0.136 29.452 29.700 -0.640 0.000 0.806 153 E HN 0.717 nan 8.360 nan 0.000 0.510 154 R N 1.160 121.281 120.500 -0.632 0.000 2.543 154 R HA -0.030 4.307 4.340 -0.005 0.000 0.348 154 R C 0.951 176.931 176.300 -0.533 0.000 0.981 154 R CA -0.169 55.652 56.100 -0.466 0.000 1.019 154 R CB 0.086 30.147 30.300 -0.399 0.000 0.944 154 R HN 0.398 nan 8.270 nan 0.000 0.425 155 L N 1.556 122.529 121.223 -0.417 0.000 2.253 155 L HA -0.117 4.220 4.340 -0.005 0.000 0.205 155 L C 2.277 178.881 176.870 -0.444 0.000 1.078 155 L CA 0.745 55.334 54.840 -0.418 0.000 0.805 155 L CB -0.335 41.546 42.059 -0.296 0.000 0.963 155 L HN 0.742 nan 8.230 nan 0.000 0.459 156 S N 0.516 115.973 115.700 -0.404 0.000 2.426 156 S HA -0.268 4.199 4.470 -0.005 0.000 0.253 156 S C 1.379 175.522 174.600 -0.761 0.000 1.104 156 S CA 1.770 59.618 58.200 -0.586 0.000 1.158 156 S CB -1.654 61.363 63.200 -0.306 0.000 1.043 156 S HN 0.208 nan 8.310 nan 0.000 0.443 157 V N 1.322 120.950 119.914 -0.477 0.000 3.264 157 V HA 0.497 4.614 4.120 -0.005 0.000 0.343 157 V C 1.262 177.106 176.094 -0.417 0.000 1.235 157 V CA 0.637 62.713 62.300 -0.373 0.000 1.439 157 V CB -1.400 30.248 31.823 -0.291 0.000 1.119 157 V HN 0.765 nan 8.190 nan 0.000 0.423 158 A N -1.485 121.067 122.820 -0.446 0.000 2.704 158 A HA 0.257 4.574 4.320 -0.005 0.000 0.260 158 A C 1.266 178.785 177.584 -0.109 0.000 1.144 158 A CA -0.181 51.684 52.037 -0.287 0.000 0.985 158 A CB -0.195 18.635 19.000 -0.283 0.000 1.256 158 A HN 0.628 nan 8.150 nan 0.000 0.598 159 H N 0.839 119.854 119.070 -0.091 0.000 2.529 159 H HA -0.023 4.528 4.556 -0.009 0.000 0.277 159 H C 1.902 177.204 175.328 -0.043 0.000 0.999 159 H CA 1.267 57.280 56.048 -0.058 0.000 1.256 159 H CB 0.285 30.016 29.762 -0.051 0.000 1.402 159 H HN 0.620 nan 8.280 nan 0.000 0.566 160 K N 0.611 121.040 120.400 0.048 0.000 2.374 160 K HA 0.150 4.467 4.320 -0.005 0.000 0.196 160 K C 0.023 176.614 176.600 -0.015 0.000 1.023 160 K CA 0.134 56.432 56.287 0.019 0.000 1.103 160 K CB 0.612 33.119 32.500 0.011 0.000 0.848 160 K HN 0.133 nan 8.250 nan 0.000 0.528 161 L N 1.220 122.419 121.223 -0.041 0.000 2.304 161 L HA 0.530 4.867 4.340 -0.005 0.000 0.268 161 L C -2.369 174.536 176.870 0.058 0.000 1.010 161 L CA -2.967 51.831 54.840 -0.070 0.000 0.813 161 L CB 0.869 42.765 42.059 -0.272 0.000 1.315 161 L HN -0.157 nan 8.230 nan 0.000 0.445 162 P HA 0.115 nan 4.420 nan 0.000 0.271 162 P C 0.116 177.528 177.300 0.186 0.000 1.218 162 P CA -0.475 62.729 63.100 0.174 0.000 0.780 162 P CB 0.558 32.383 31.700 0.208 0.000 0.901 163 K N 1.974 122.435 120.400 0.102 0.000 2.207 163 K HA -0.260 4.057 4.320 -0.005 0.000 0.208 163 K C 1.775 178.412 176.600 0.061 0.000 1.046 163 K CA 2.010 58.338 56.287 0.068 0.000 0.929 163 K CB -0.931 31.592 32.500 0.038 0.000 0.720 163 K HN 0.566 nan 8.250 nan 0.000 0.463 164 A N 0.352 123.206 122.820 0.057 0.000 1.917 164 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 164 A C 1.830 179.343 177.584 -0.117 0.000 1.182 164 A CA 1.611 53.616 52.037 -0.054 0.000 0.633 164 A CB -0.808 18.108 19.000 -0.142 0.000 0.819 164 A HN 0.360 nan 8.150 nan 0.000 0.448 165 Y N 0.383 120.678 120.300 -0.010 0.000 2.583 165 Y HA 0.008 4.556 4.550 -0.004 0.000 0.293 165 Y C 2.524 178.360 175.900 -0.108 0.000 1.157 165 Y CA 0.960 59.037 58.100 -0.037 0.000 1.315 165 Y CB -0.025 38.426 38.460 -0.014 0.000 1.021 165 Y HN 0.282 nan 8.280 nan 0.000 0.536 166 S N -1.863 113.860 115.700 0.037 0.000 2.483 166 S HA 0.004 4.471 4.470 -0.005 0.000 0.221 166 S C 0.886 175.464 174.600 -0.037 0.000 1.030 166 S CA 0.165 58.347 58.200 -0.030 0.000 0.925 166 S CB -0.029 63.170 63.200 -0.002 0.000 0.795 166 S HN 0.154 nan 8.310 nan 0.000 0.511 167 T N 3.279 117.821 114.554 -0.020 0.000 2.752 167 T HA 0.433 4.780 4.350 -0.005 0.000 0.295 167 T C 0.811 175.509 174.700 -0.003 0.000 0.923 167 T CA -0.233 61.860 62.100 -0.012 0.000 1.112 167 T CB 0.789 69.652 68.868 -0.008 0.000 0.884 167 T HN 0.324 nan 8.240 nan 0.000 0.525 168 G N 2.305 111.115 108.800 0.015 0.000 2.732 168 G HA2 0.322 4.279 3.960 -0.005 0.000 0.244 168 G HA3 0.322 4.279 3.960 -0.005 0.000 0.244 168 G C -0.556 174.410 174.900 0.110 0.000 1.226 168 G CA -0.549 44.586 45.100 0.058 0.000 0.860 168 G HN 0.708 nan 8.290 nan 0.000 0.583 169 F N 0.125 120.048 119.950 -0.045 0.000 2.404 169 F HA 0.630 5.149 4.527 -0.013 0.000 0.339 169 F C 0.051 175.883 175.800 0.053 0.000 1.105 169 F CA -1.043 56.927 58.000 -0.049 0.000 1.087 169 F CB 0.955 39.861 39.000 -0.157 0.000 1.143 169 F HN 0.154 nan 8.300 nan 0.000 0.491 170 I N 6.362 126.543 120.570 -0.648 0.000 2.382 170 I HA 0.649 4.816 4.170 -0.005 0.000 0.285 170 I C 0.129 175.650 176.117 -0.993 0.000 1.007 170 I CA -0.193 60.764 61.300 -0.572 0.000 1.142 170 I CB 0.990 38.832 38.000 -0.263 0.000 1.289 170 I HN 0.881 nan 8.210 nan 0.000 0.453 171 G N 4.742 113.047 108.800 -0.824 0.000 2.351 171 G HA2 0.199 4.156 3.960 -0.005 0.000 0.279 171 G HA3 0.199 4.156 3.960 -0.005 0.000 0.279 171 G C -1.645 173.171 174.900 -0.139 0.000 1.297 171 G CA -0.591 44.175 45.100 -0.557 0.000 0.886 171 G HN 0.534 nan 8.290 nan 0.000 0.493 172 c N -0.631 118.013 118.600 0.074 0.000 2.630 172 c HA 0.960 5.527 4.570 -0.005 0.000 0.346 172 c C 0.007 174.423 174.090 0.543 0.000 1.245 172 c CA -0.422 56.054 56.329 0.246 0.000 1.804 172 c CB 0.896 43.423 42.510 0.029 0.000 2.279 172 c HN 0.702 nan 8.230 nan 0.000 0.498 173 I N 0.922 121.871 120.570 0.631 0.000 2.841 173 I HA 0.617 4.784 4.170 -0.005 0.000 0.298 173 I C -0.705 175.718 176.117 0.509 0.000 1.304 173 I CA -0.476 61.203 61.300 0.632 0.000 1.019 173 I CB 2.103 40.485 38.000 0.637 0.000 1.282 173 I HN 0.933 nan 8.210 nan 0.000 0.432 174 R N 2.011 122.740 120.500 0.382 0.000 2.712 174 R HA 0.471 4.808 4.340 -0.005 0.000 0.272 174 R C -1.720 174.645 176.300 0.109 0.000 1.032 174 R CA -0.844 55.369 56.100 0.189 0.000 0.874 174 R CB 1.059 31.391 30.300 0.054 0.000 1.256 174 R HN 0.457 nan 8.270 nan 0.000 0.468 175 D N 0.019 120.462 120.400 0.071 0.000 2.705 175 D HA -0.105 4.532 4.640 -0.005 0.000 0.240 175 D C -0.503 175.835 176.300 0.064 0.000 1.137 175 D CA 0.905 54.941 54.000 0.061 0.000 0.677 175 D CB -1.234 39.598 40.800 0.052 0.000 1.049 175 D HN 0.351 nan 8.370 nan 0.000 0.427 176 V N 0.947 120.887 119.914 0.044 0.000 2.488 176 V HA 0.270 4.387 4.120 -0.005 0.000 0.277 176 V C 0.894 176.987 176.094 -0.002 0.000 1.046 176 V CA -0.385 61.922 62.300 0.011 0.000 0.986 176 V CB 1.512 33.312 31.823 -0.037 0.000 0.989 176 V HN 0.109 nan 8.190 nan 0.000 0.475 177 I N 5.796 126.382 120.570 0.027 0.000 2.411 177 I HA 0.409 4.576 4.170 -0.005 0.000 0.284 177 I C -0.316 175.846 176.117 0.076 0.000 1.012 177 I CA -0.473 60.845 61.300 0.029 0.000 1.119 177 I CB 1.653 39.677 38.000 0.040 0.000 1.261 177 I HN 0.285 nan 8.210 nan 0.000 0.448 178 V N 5.794 125.743 119.914 0.059 0.000 2.378 178 V HA 0.319 4.436 4.120 -0.005 0.000 0.288 178 V C -0.584 175.538 176.094 0.047 0.000 1.016 178 V CA -0.596 61.782 62.300 0.130 0.000 0.840 178 V CB 1.343 33.261 31.823 0.159 0.000 0.994 178 V HN 0.771 nan 8.190 nan 0.000 0.431 179 D N 5.229 125.638 120.400 0.016 0.000 2.904 179 D HA -0.206 4.431 4.640 -0.005 0.000 0.231 179 D C 1.049 177.315 176.300 -0.056 0.000 1.185 179 D CA 0.954 54.940 54.000 -0.025 0.000 0.783 179 D CB -0.580 40.219 40.800 -0.002 0.000 0.961 179 D HN 0.899 nan 8.370 nan 0.000 0.409 180 R N -2.816 117.636 120.500 -0.081 0.000 4.010 180 R HA -0.273 4.064 4.340 -0.005 0.000 0.409 180 R C 0.444 176.708 176.300 -0.059 0.000 1.120 180 R CA 1.324 57.374 56.100 -0.084 0.000 1.244 180 R CB -0.963 29.273 30.300 -0.106 0.000 1.799 180 R HN 0.352 nan 8.270 nan 0.000 0.559 181 Q N 1.102 120.874 119.800 -0.047 0.000 2.342 181 Q HA 0.327 4.664 4.340 -0.005 0.000 0.267 181 Q C -0.878 175.079 176.000 -0.072 0.000 1.038 181 Q CA -0.408 55.360 55.803 -0.059 0.000 0.832 181 Q CB 1.916 30.624 28.738 -0.051 0.000 1.323 181 Q HN 0.226 nan 8.270 nan 0.000 0.448 182 E N 2.410 122.548 120.200 -0.104 0.000 2.283 182 E HA 0.272 4.619 4.350 -0.005 0.000 0.278 182 E C -0.972 175.468 176.600 -0.267 0.000 1.027 182 E CA -0.633 55.694 56.400 -0.122 0.000 0.843 182 E CB 0.858 30.521 29.700 -0.062 0.000 1.062 182 E HN 0.337 nan 8.360 nan 0.000 0.401 183 L N 5.284 126.385 121.223 -0.204 0.000 2.257 183 L HA 0.209 4.546 4.340 -0.005 0.000 0.290 183 L C -0.913 175.882 176.870 -0.124 0.000 1.044 183 L CA -0.147 54.546 54.840 -0.246 0.000 0.810 183 L CB 0.595 42.485 42.059 -0.281 0.000 1.193 183 L HN 0.583 nan 8.230 nan 0.000 0.425 184 H N 5.867 124.981 119.070 0.072 0.000 2.969 184 H HA 0.158 4.711 4.556 -0.005 0.000 0.269 184 H C 1.122 176.571 175.328 0.203 0.000 1.223 184 H CA -0.469 55.645 56.048 0.110 0.000 1.400 184 H CB 0.512 30.334 29.762 0.101 0.000 1.500 184 H HN 0.667 nan 8.280 nan 0.000 0.486 185 L N 2.092 123.490 121.223 0.291 0.000 1.991 185 L HA -0.323 4.014 4.340 -0.005 0.000 0.221 185 L C 1.937 179.011 176.870 0.341 0.000 1.079 185 L CA 1.317 56.387 54.840 0.383 0.000 0.778 185 L CB -0.645 41.576 42.059 0.271 0.000 0.893 185 L HN 0.447 nan 8.230 nan 0.000 0.437 186 V N -0.472 119.558 119.914 0.193 0.000 2.216 186 V HA -0.233 3.884 4.120 -0.005 0.000 0.242 186 V C 2.476 178.628 176.094 0.096 0.000 1.042 186 V CA 1.842 64.199 62.300 0.096 0.000 0.991 186 V CB -0.605 31.249 31.823 0.052 0.000 0.633 186 V HN 0.438 nan 8.190 nan 0.000 0.449 187 E N 0.148 120.420 120.200 0.119 0.000 2.219 187 E HA -0.251 4.096 4.350 -0.005 0.000 0.198 187 E C 1.717 178.395 176.600 0.131 0.000 0.998 187 E CA 1.512 57.976 56.400 0.107 0.000 0.818 187 E CB -0.308 29.452 29.700 0.101 0.000 0.741 187 E HN 0.633 nan 8.360 nan 0.000 0.477 188 D N -0.121 120.404 120.400 0.207 0.000 2.355 188 D HA 0.091 4.728 4.640 -0.005 0.000 0.206 188 D C 0.432 176.707 176.300 -0.041 0.000 1.010 188 D CA 0.215 54.335 54.000 0.200 0.000 0.875 188 D CB 0.019 41.056 40.800 0.396 0.000 0.966 188 D HN 0.018 nan 8.370 nan 0.000 0.512 189 A N 0.849 123.537 122.820 -0.219 0.000 2.567 189 A HA 0.036 4.353 4.320 -0.005 0.000 0.240 189 A C 1.099 178.494 177.584 -0.314 0.000 1.053 189 A CA 0.333 52.033 52.037 -0.561 0.000 0.755 189 A CB 0.058 18.864 19.000 -0.322 0.000 0.978 189 A HN 0.240 nan 8.150 nan 0.000 0.507 190 L N 2.055 123.070 121.223 -0.348 0.000 2.640 190 L HA 0.097 4.434 4.340 -0.005 0.000 0.230 190 L C 1.337 178.128 176.870 -0.131 0.000 1.123 190 L CA 0.304 55.033 54.840 -0.184 0.000 0.900 190 L CB -0.185 41.782 42.059 -0.154 0.000 1.146 190 L HN 0.944 nan 8.230 nan 0.000 0.484 191 N N -0.689 117.920 118.700 -0.151 0.000 2.338 191 N HA -0.059 4.678 4.740 -0.005 0.000 0.251 191 N C 0.092 175.545 175.510 -0.095 0.000 1.199 191 N CA -0.203 52.794 53.050 -0.088 0.000 0.879 191 N CB -0.097 38.356 38.487 -0.056 0.000 1.159 191 N HN 0.024 nan 8.380 nan 0.000 0.514 192 N N 2.373 121.017 118.700 -0.093 0.000 2.691 192 N HA -0.117 4.620 4.740 -0.005 0.000 0.277 192 N C -2.333 173.125 175.510 -0.086 0.000 1.029 192 N CA 0.353 53.357 53.050 -0.077 0.000 0.798 192 N CB -0.259 38.197 38.487 -0.051 0.000 0.922 192 N HN 0.466 nan 8.380 nan 0.000 0.562 193 P HA 0.227 nan 4.420 nan 0.000 0.280 193 P C -0.492 176.759 177.300 -0.082 0.000 1.272 193 P CA -0.369 62.667 63.100 -0.108 0.000 0.819 193 P CB 0.695 32.322 31.700 -0.123 0.000 1.122 194 T N 2.196 116.705 114.554 -0.074 0.000 2.769 194 T HA 0.185 4.532 4.350 -0.005 0.000 0.293 194 T C 0.500 175.144 174.700 -0.092 0.000 0.931 194 T CA -0.011 62.048 62.100 -0.068 0.000 1.139 194 T CB -0.479 68.357 68.868 -0.053 0.000 0.881 194 T HN 0.138 nan 8.240 nan 0.000 0.532 195 I N 5.491 125.999 120.570 -0.105 0.000 2.379 195 I HA 0.242 4.409 4.170 -0.005 0.000 0.290 195 I C -0.290 175.722 176.117 -0.175 0.000 1.063 195 I CA -0.568 60.633 61.300 -0.165 0.000 1.351 195 I CB 0.097 37.996 38.000 -0.168 0.000 1.410 195 I HN 0.389 nan 8.210 nan 0.000 0.505 196 L N 6.884 127.978 121.223 -0.215 0.000 2.372 196 L HA 0.387 4.724 4.340 -0.005 0.000 0.273 196 L C 0.531 177.293 176.870 -0.180 0.000 0.989 196 L CA -0.431 54.319 54.840 -0.150 0.000 0.841 196 L CB 0.890 42.884 42.059 -0.108 0.000 1.225 196 L HN 0.423 nan 8.230 nan 0.000 0.414 197 H N 0.314 119.362 119.070 -0.036 0.000 2.503 197 H HA 0.143 4.696 4.556 -0.005 0.000 0.375 197 H C -0.047 175.276 175.328 -0.008 0.000 1.801 197 H CA 0.021 56.060 56.048 -0.013 0.000 1.450 197 H CB 1.180 30.947 29.762 0.009 0.000 1.601 197 H HN 0.658 nan 8.280 nan 0.000 0.581 198 c N -0.136 118.584 118.600 0.200 0.000 2.354 198 c HA 0.513 5.080 4.570 -0.005 0.000 0.381 198 c C 0.579 174.737 174.090 0.114 0.000 1.240 198 c CA 0.777 57.185 56.329 0.132 0.000 2.089 198 c CB 0.884 43.517 42.510 0.204 0.000 2.234 198 c HN 0.988 nan 8.230 nan 0.000 0.544 199 S N 0.000 115.744 115.700 0.073 0.000 2.498 199 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 199 S CA 0.000 58.233 58.200 0.055 0.000 1.107 199 S CB 0.000 63.253 63.200 0.088 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517