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 1xzd_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGC 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.309 176.300 0.014 0.000 0.893 17 R CA 0.000 56.106 56.100 0.010 0.000 0.921 17 R CB 0.000 30.311 30.300 0.018 0.000 0.687 18 T N -2.751 111.815 114.554 0.020 0.000 10.380 18 T HA -0.456 nan 4.350 nan 0.000 0.419 18 T C 0.095 174.817 174.700 0.038 0.000 1.445 18 T CA 2.402 64.521 62.100 0.032 0.000 2.437 18 T CB -1.098 67.784 68.868 0.023 0.000 2.938 18 T HN 0.413 8.661 8.240 0.014 0.000 1.120 19 T N 5.949 120.518 114.554 0.025 0.000 2.792 19 T HA 0.229 nan 4.350 nan 0.000 0.280 19 T C -1.600 173.110 174.700 0.017 0.000 0.990 19 T CA -0.142 61.971 62.100 0.021 0.000 0.960 19 T CB 1.719 70.592 68.868 0.008 0.000 0.939 19 T HN -0.026 8.154 8.240 0.017 0.071 0.439 20 R N 3.877 124.388 120.500 0.019 0.000 2.510 20 R HA 0.277 nan 4.340 nan 0.000 0.287 20 R C -2.153 174.140 176.300 -0.011 0.000 1.084 20 R CA -1.289 54.818 56.100 0.010 0.000 0.934 20 R CB 3.126 33.452 30.300 0.043 0.000 1.201 20 R HN 0.237 8.522 8.270 0.026 0.000 0.431 21 D N 5.039 125.409 120.400 -0.049 0.000 2.957 21 D HA 0.252 nan 4.640 nan 0.000 0.352 21 D C -0.146 176.056 176.300 -0.164 0.000 1.352 21 D CA -0.029 53.920 54.000 -0.084 0.000 0.831 21 D CB 0.903 41.657 40.800 -0.077 0.000 1.147 21 D HN 0.390 8.727 8.370 -0.054 0.000 0.467 22 D N 1.589 121.878 120.400 -0.185 0.000 2.144 22 D HA -0.228 nan 4.640 nan 0.000 0.200 22 D C 1.777 177.635 176.300 -0.738 0.000 0.978 22 D CA 3.555 57.300 54.000 -0.427 0.000 0.833 22 D CB -0.269 40.360 40.800 -0.284 0.000 0.961 22 D HN -0.046 8.268 8.370 -0.095 0.000 0.470 23 L N -1.425 119.595 121.223 -0.338 0.000 2.056 23 L HA -0.267 nan 4.340 nan 0.000 0.207 23 L C 1.213 177.919 176.870 -0.274 0.000 1.078 23 L CA 3.280 57.982 54.840 -0.230 0.000 0.749 23 L CB -0.181 41.911 42.059 0.056 0.000 0.901 23 L HN -0.349 7.795 8.230 -0.142 0.000 0.433 24 I N -3.022 117.430 120.570 -0.197 0.000 2.394 24 I HA -0.472 nan 4.170 nan 0.000 0.251 24 I C 1.484 177.491 176.117 -0.184 0.000 1.136 24 I CA 3.067 64.280 61.300 -0.144 0.000 1.425 24 I CB -0.276 37.664 38.000 -0.099 0.000 1.079 24 I HN -0.437 7.669 8.210 -0.172 0.000 0.425 25 N N -1.602 116.939 118.700 -0.265 0.000 2.424 25 N HA -0.027 nan 4.740 nan 0.000 0.178 25 N C 0.504 175.821 175.510 -0.322 0.000 1.060 25 N CA 0.472 53.376 53.050 -0.244 0.000 0.901 25 N CB 0.286 38.641 38.487 -0.220 0.000 0.979 25 N HN -0.204 7.969 8.380 -0.311 0.021 0.451 26 G N -0.081 108.358 108.800 -0.602 0.000 2.406 26 G HA2 -0.023 nan 3.960 nan 0.000 0.251 26 G HA3 -0.023 nan 3.960 nan 0.000 0.251 26 G C -1.700 173.095 174.900 -0.176 0.000 1.271 26 G CA -0.573 44.046 45.100 -0.801 0.000 0.859 26 G HN -0.583 7.132 8.290 -0.669 0.174 0.540 27 N N 3.187 121.943 118.700 0.093 0.000 2.497 27 N HA -0.017 nan 4.740 nan 0.000 0.271 27 N C 0.971 176.653 175.510 0.286 0.000 1.142 27 N CA 0.769 53.915 53.050 0.160 0.000 0.965 27 N CB 1.052 39.614 38.487 0.125 0.000 1.077 27 N HN 0.186 8.638 8.380 0.120 0.000 0.462 28 S N 5.820 121.633 115.700 0.189 0.000 2.399 28 S HA -0.229 nan 4.470 nan 0.000 0.231 28 S C 1.259 175.926 174.600 0.112 0.000 1.022 28 S CA 3.087 61.386 58.200 0.165 0.000 0.983 28 S CB 0.096 63.359 63.200 0.105 0.000 0.803 28 S HN 0.646 9.033 8.310 0.128 0.000 0.480 29 A N -0.758 122.118 122.820 0.093 0.000 2.172 29 A HA -0.005 nan 4.320 nan 0.000 0.216 29 A C -0.344 177.276 177.584 0.060 0.000 1.154 29 A CA 1.560 53.635 52.037 0.062 0.000 0.701 29 A CB -0.155 18.876 19.000 0.052 0.000 0.789 29 A HN 0.162 8.352 8.150 0.096 0.017 0.465 30 S N -3.167 112.592 115.700 0.098 0.000 2.359 30 S HA 0.144 nan 4.470 nan 0.000 0.148 30 S C -0.675 173.965 174.600 0.066 0.000 1.610 30 S CA -1.097 57.149 58.200 0.078 0.000 1.274 30 S CB 0.228 63.490 63.200 0.103 0.000 1.380 30 S HN -0.677 7.547 8.310 0.148 0.175 0.380 31 c N 2.537 121.093 118.600 -0.073 0.000 2.642 31 c HA -0.055 nan 4.570 nan 0.000 0.420 31 c C 0.994 174.696 174.090 -0.647 0.000 1.349 31 c CA 1.446 57.520 56.329 -0.424 0.000 1.821 31 c CB -0.227 42.107 42.510 -0.292 0.000 2.637 31 c HN -0.085 8.123 8.230 -0.036 0.000 0.605 32 A N 4.610 126.644 122.820 -1.310 0.000 2.346 32 A HA -0.015 nan 4.320 nan 0.000 0.255 32 A C -0.562 176.700 177.584 -0.536 0.000 1.113 32 A CA 0.089 51.609 52.037 -0.861 0.000 0.798 32 A CB 0.792 19.111 19.000 -1.135 0.000 1.073 32 A HN 0.350 6.927 8.150 -2.622 0.000 0.502 33 D N -2.384 117.802 120.400 -0.357 0.000 2.271 33 D HA 0.117 nan 4.640 nan 0.000 0.206 33 D C -0.412 175.715 176.300 -0.289 0.000 0.967 33 D CA 2.124 55.960 54.000 -0.274 0.000 0.867 33 D CB 1.249 41.920 40.800 -0.214 0.000 0.960 33 D HN -0.381 7.799 8.370 -0.317 0.000 0.509 34 V N -1.361 118.350 119.914 -0.337 0.000 2.588 34 V HA 0.634 nan 4.120 nan 0.000 0.304 34 V C -1.923 174.093 176.094 -0.131 0.000 1.042 34 V CA -0.846 61.270 62.300 -0.307 0.000 0.877 34 V CB 2.939 34.370 31.823 -0.655 0.000 0.996 34 V HN -0.416 7.564 8.190 -0.349 0.000 0.425 35 I N 4.219 124.794 120.570 0.008 0.000 2.447 35 I HA 0.640 nan 4.170 nan 0.000 0.287 35 I C -2.076 174.194 176.117 0.256 0.000 1.023 35 I CA -1.267 60.127 61.300 0.156 0.000 1.083 35 I CB 2.952 41.048 38.000 0.159 0.000 1.245 35 I HN 0.613 8.826 8.210 0.004 0.000 0.434 36 F N 9.100 129.124 119.950 0.123 0.000 2.404 36 F HA 0.666 nan 4.527 nan 0.000 0.354 36 F C -2.509 173.364 175.800 0.122 0.000 1.122 36 F CA -2.523 55.559 58.000 0.136 0.000 1.080 36 F CB 2.404 41.495 39.000 0.152 0.000 1.131 36 F HN 0.764 9.307 8.300 0.404 0.000 0.471 37 I N 8.328 128.685 120.570 -0.353 0.000 2.362 37 I HA 0.428 nan 4.170 nan 0.000 0.289 37 I C -2.519 173.211 176.117 -0.645 0.000 0.994 37 I CA -1.082 59.948 61.300 -0.450 0.000 1.158 37 I CB 1.909 39.595 38.000 -0.522 0.000 1.315 37 I HN 0.501 8.603 8.210 -0.180 0.000 0.451 38 Y N 9.562 129.446 120.300 -0.693 0.000 2.409 38 Y HA 0.507 nan 4.550 nan 0.000 0.343 38 Y C -2.912 172.862 175.900 -0.210 0.000 0.973 38 Y CA -2.241 55.544 58.100 -0.524 0.000 1.064 38 Y CB 4.318 42.477 38.460 -0.502 0.000 1.207 38 Y HN 0.459 8.541 8.280 -0.329 0.000 0.452 39 A N 5.608 127.913 122.820 -0.858 0.000 2.331 39 A HA 0.582 nan 4.320 nan 0.000 0.320 39 A C -2.360 174.874 177.584 -0.583 0.000 1.138 39 A CA -2.198 49.509 52.037 -0.550 0.000 0.790 39 A CB 2.638 21.359 19.000 -0.464 0.000 1.206 39 A HN 0.664 8.204 8.150 -1.015 0.000 0.470 40 R N 1.805 122.272 120.500 -0.055 0.000 2.580 40 R HA 0.491 nan 4.340 nan 0.000 0.267 40 R C 0.177 176.583 176.300 0.176 0.000 1.125 40 R CA -1.358 54.824 56.100 0.137 0.000 1.188 40 R CB 1.133 31.561 30.300 0.212 0.000 1.155 40 R HN 0.425 8.788 8.270 0.156 0.000 0.586 41 G N -2.735 106.163 108.800 0.163 0.000 2.563 41 G HA2 0.075 nan 3.960 nan 0.000 0.283 41 G HA3 0.075 nan 3.960 nan 0.000 0.283 41 G C -1.056 173.836 174.900 -0.013 0.000 1.309 41 G CA -1.414 43.649 45.100 -0.061 0.000 1.022 41 G HN -0.095 8.679 8.290 0.313 -0.296 0.501 42 S N -0.400 115.272 115.700 -0.047 0.000 2.549 42 S HA -0.124 nan 4.470 nan 0.000 0.283 42 S C 0.338 174.926 174.600 -0.021 0.000 1.320 42 S CA 2.232 60.411 58.200 -0.035 0.000 1.058 42 S CB 0.262 63.457 63.200 -0.009 0.000 0.882 42 S HN 0.159 8.411 8.310 -0.097 0.000 0.498 43 T N 2.687 117.209 114.554 -0.054 0.000 6.885 43 T HA -0.316 nan 4.350 nan 0.000 0.286 43 T C -0.058 174.631 174.700 -0.019 0.000 2.119 43 T CA 1.525 63.603 62.100 -0.038 0.000 3.358 43 T CB -1.281 67.582 68.868 -0.007 0.000 1.764 43 T HN 0.492 8.567 8.240 -0.099 0.106 1.202 44 E N 0.702 120.897 120.200 -0.009 0.000 2.345 44 E HA 0.116 nan 4.350 nan 0.000 0.259 44 E C -0.218 176.383 176.600 0.002 0.000 1.117 44 E CA -0.232 56.185 56.400 0.028 0.000 0.913 44 E CB 1.652 31.404 29.700 0.087 0.000 1.057 44 E HN -0.741 7.557 8.360 -0.025 0.047 0.432 45 T N -2.685 111.879 114.554 0.017 0.000 2.862 45 T HA 0.200 nan 4.350 nan 0.000 0.276 45 T C 0.756 175.467 174.700 0.019 0.000 0.974 45 T CA -1.149 60.955 62.100 0.006 0.000 0.966 45 T CB 1.627 70.499 68.868 0.006 0.000 1.072 45 T HN 0.141 8.399 8.240 0.030 0.000 0.538 46 G N 1.132 109.938 108.800 0.010 0.000 2.578 46 G HA2 -0.334 nan 3.960 nan 0.000 0.284 46 G HA3 -0.334 nan 3.960 nan 0.000 0.284 46 G C -0.701 174.216 174.900 0.028 0.000 1.283 46 G CA 1.007 46.118 45.100 0.018 0.000 0.944 46 G HN 0.172 8.463 8.290 0.000 0.000 0.558 47 N N -0.441 118.289 118.700 0.050 0.000 2.187 47 N HA 0.133 nan 4.740 nan 0.000 0.212 47 N C 0.285 175.883 175.510 0.147 0.000 1.152 47 N CA -0.281 52.815 53.050 0.076 0.000 0.872 47 N CB 1.419 39.939 38.487 0.055 0.000 1.025 47 N HN 0.125 8.455 8.380 0.047 0.078 0.514 48 L N -2.366 118.952 121.223 0.158 0.000 2.717 48 L HA 0.204 nan 4.340 nan 0.000 0.239 48 L C 0.059 177.085 176.870 0.259 0.000 1.086 48 L CA -0.026 54.967 54.840 0.255 0.000 0.897 48 L CB 1.172 43.313 42.059 0.137 0.000 1.214 48 L HN 0.126 8.283 8.230 0.106 0.136 0.508 49 G N -1.200 107.694 108.800 0.156 0.000 2.578 49 G HA2 -0.506 nan 3.960 nan 0.000 0.275 49 G HA3 -0.506 nan 3.960 nan 0.000 0.275 49 G C -0.139 174.808 174.900 0.078 0.000 1.271 49 G CA 1.280 46.461 45.100 0.134 0.000 0.941 49 G HN -0.355 8.004 8.290 0.115 0.000 0.564 50 T N -3.592 110.996 114.554 0.057 0.000 2.896 50 T HA -0.040 nan 4.350 nan 0.000 0.263 50 T C 1.221 175.846 174.700 -0.124 0.000 1.050 50 T CA 2.137 64.216 62.100 -0.034 0.000 1.140 50 T CB -0.223 68.618 68.868 -0.044 0.000 0.877 50 T HN 0.190 8.852 8.240 0.111 -0.356 0.457 51 L N -1.161 119.953 121.223 -0.182 0.000 2.202 51 L HA 0.199 nan 4.340 nan 0.000 0.205 51 L C 2.125 178.782 176.870 -0.356 0.000 1.083 51 L CA 1.028 55.658 54.840 -0.349 0.000 0.790 51 L CB -0.344 41.348 42.059 -0.613 0.000 0.942 51 L HN -0.499 7.678 8.230 -0.089 0.000 0.452 52 G N -0.391 108.171 108.800 -0.396 0.000 2.529 52 G HA2 -0.240 nan 3.960 nan 0.000 0.219 52 G HA3 -0.240 nan 3.960 nan 0.000 0.219 52 G C -1.857 172.911 174.900 -0.220 0.000 1.177 52 G CA 3.291 48.045 45.100 -0.576 0.000 0.773 52 G HN -0.347 7.842 8.290 -0.169 0.000 0.573 53 P HA -0.193 nan 4.420 nan 0.000 0.219 53 P C 1.720 178.978 177.300 -0.070 0.000 1.146 53 P CA 2.844 65.909 63.100 -0.058 0.000 0.808 53 P CB -0.344 31.332 31.700 -0.039 0.000 0.779 54 S N -0.690 114.944 115.700 -0.109 0.000 2.377 54 S HA -0.224 nan 4.470 nan 0.000 0.223 54 S C 2.125 176.666 174.600 -0.099 0.000 1.030 54 S CA 3.485 61.623 58.200 -0.103 0.000 0.970 54 S CB -0.223 62.899 63.200 -0.131 0.000 0.830 54 S HN -0.655 7.534 8.310 -0.143 0.035 0.473 55 I N 1.946 122.442 120.570 -0.123 0.000 2.179 55 I HA -0.519 nan 4.170 nan 0.000 0.242 55 I C 1.412 177.461 176.117 -0.112 0.000 1.088 55 I CA 3.845 65.073 61.300 -0.120 0.000 1.357 55 I CB -0.258 37.662 38.000 -0.133 0.000 1.051 55 I HN -0.818 7.294 8.210 -0.164 0.000 0.409 56 A N -0.700 122.086 122.820 -0.056 0.000 1.873 56 A HA -0.446 nan 4.320 nan 0.000 0.218 56 A C 2.110 179.696 177.584 0.003 0.000 1.193 56 A CA 3.614 55.659 52.037 0.014 0.000 0.629 56 A CB -1.000 18.038 19.000 0.064 0.000 0.826 56 A HN 0.238 8.353 8.150 -0.059 0.000 0.447 57 S N -0.989 114.702 115.700 -0.015 0.000 2.372 57 S HA -0.461 nan 4.470 nan 0.000 0.227 57 S C 2.492 177.072 174.600 -0.033 0.000 1.044 57 S CA 4.084 62.274 58.200 -0.017 0.000 1.050 57 S CB -0.705 62.478 63.200 -0.029 0.000 0.901 57 S HN -0.116 8.179 8.310 -0.025 0.000 0.447 58 N N 1.487 120.153 118.700 -0.055 0.000 2.244 58 N HA -0.191 nan 4.740 nan 0.000 0.183 58 N C 2.384 177.830 175.510 -0.106 0.000 1.016 58 N CA 2.904 55.907 53.050 -0.079 0.000 0.866 58 N CB -0.039 38.401 38.487 -0.078 0.000 0.980 58 N HN -0.747 7.592 8.380 -0.058 0.006 0.430 59 L N -0.170 121.011 121.223 -0.070 0.000 2.109 59 L HA -0.332 nan 4.340 nan 0.000 0.207 59 L C 1.709 178.594 176.870 0.026 0.000 1.086 59 L CA 3.395 58.223 54.840 -0.021 0.000 0.760 59 L CB -0.303 41.809 42.059 0.088 0.000 0.910 59 L HN 0.064 8.157 8.230 -0.058 0.102 0.437 60 E N -0.274 119.957 120.200 0.050 0.000 2.110 60 E HA -0.386 nan 4.350 nan 0.000 0.193 60 E C 3.089 179.682 176.600 -0.011 0.000 0.988 60 E CA 3.271 59.710 56.400 0.066 0.000 0.804 60 E CB -0.307 29.430 29.700 0.061 0.000 0.745 60 E HN 0.165 8.547 8.360 0.038 0.000 0.458 61 S N -0.256 115.404 115.700 -0.067 0.000 2.368 61 S HA -0.262 nan 4.470 nan 0.000 0.225 61 S C 1.524 176.020 174.600 -0.174 0.000 1.030 61 S CA 3.182 61.325 58.200 -0.095 0.000 0.999 61 S CB -0.285 62.857 63.200 -0.095 0.000 0.844 61 S HN -0.067 8.121 8.310 -0.063 0.084 0.459 62 A N -0.328 122.286 122.820 -0.345 0.000 1.929 62 A HA -0.113 nan 4.320 nan 0.000 0.216 62 A C 1.318 178.556 177.584 -0.578 0.000 1.176 62 A CA 2.691 54.377 52.037 -0.585 0.000 0.628 62 A CB 0.306 18.689 19.000 -1.029 0.000 0.816 62 A HN -0.480 7.379 8.150 -0.344 0.084 0.444 63 F N -5.996 113.947 119.950 -0.013 0.000 2.706 63 F HA 0.082 nan 4.527 nan 0.000 0.308 63 F C -0.144 175.653 175.800 -0.004 0.000 1.095 63 F CA -0.961 57.032 58.000 -0.012 0.000 1.244 63 F CB 1.472 40.462 39.000 -0.015 0.000 1.063 63 F HN -0.373 7.737 8.300 -0.316 0.000 0.582 64 G N -0.483 108.386 108.800 0.114 0.000 2.712 64 G HA2 -0.333 nan 3.960 nan 0.000 0.686 64 G HA3 -0.333 nan 3.960 nan 0.000 0.686 64 G C 0.086 175.058 174.900 0.119 0.000 1.321 64 G CA -0.693 44.460 45.100 0.088 0.000 0.813 64 G HN -0.599 7.630 8.290 0.045 0.088 0.599 65 K N 0.895 121.353 120.400 0.098 0.000 2.032 65 K HA -0.334 nan 4.320 nan 0.000 0.209 65 K C 1.894 178.585 176.600 0.152 0.000 1.048 65 K CA 2.552 58.912 56.287 0.121 0.000 0.927 65 K CB -0.258 32.299 32.500 0.095 0.000 0.712 65 K HN 0.391 8.685 8.250 0.074 0.000 0.441 66 D N -3.034 117.438 120.400 0.120 0.000 2.371 66 D HA -0.049 nan 4.640 nan 0.000 0.221 66 D C 0.534 176.864 176.300 0.049 0.000 0.986 66 D CA 1.620 55.691 54.000 0.118 0.000 0.899 66 D CB -0.681 40.170 40.800 0.085 0.000 0.902 66 D HN 0.139 8.567 8.370 0.096 0.000 0.530 67 G N -3.403 105.434 108.800 0.062 0.000 2.744 67 G HA2 0.047 nan 3.960 nan 0.000 0.211 67 G HA3 0.047 nan 3.960 nan 0.000 0.211 67 G C -2.216 172.648 174.900 -0.061 0.000 1.146 67 G CA 0.187 45.291 45.100 0.006 0.000 0.787 67 G HN -0.396 7.767 8.290 0.109 0.193 0.534 68 V N -1.080 118.869 119.914 0.058 0.000 2.623 68 V HA 0.575 nan 4.120 nan 0.000 0.304 68 V C -2.076 174.199 176.094 0.301 0.000 1.054 68 V CA -1.705 60.647 62.300 0.088 0.000 0.882 68 V CB 2.023 33.972 31.823 0.211 0.000 1.002 68 V HN -0.848 7.424 8.190 0.137 0.000 0.424 69 W N 8.373 129.716 121.300 0.072 0.000 2.335 69 W HA 0.356 nan 4.660 nan 0.000 0.307 69 W C -1.630 174.962 176.519 0.122 0.000 1.117 69 W CA -3.491 53.900 57.345 0.077 0.000 1.228 69 W CB 1.211 30.700 29.460 0.049 0.000 1.240 69 W HN 0.361 8.649 8.180 0.180 0.000 0.468 70 I N 3.864 124.627 120.570 0.322 0.000 2.354 70 I HA 0.488 nan 4.170 nan 0.000 0.292 70 I C -2.576 173.628 176.117 0.145 0.000 0.989 70 I CA -2.031 59.439 61.300 0.283 0.000 1.188 70 I CB 2.712 40.892 38.000 0.300 0.000 1.342 70 I HN 0.007 8.676 8.210 0.273 -0.295 0.457 71 Q N 8.675 128.526 119.800 0.085 0.000 2.320 71 Q HA 0.561 nan 4.340 nan 0.000 0.268 71 Q C -1.105 174.870 176.000 -0.042 0.000 1.023 71 Q CA -2.406 53.395 55.803 -0.003 0.000 0.744 71 Q CB 3.000 31.721 28.738 -0.029 0.000 1.246 71 Q HN 0.702 9.024 8.270 0.086 0.000 0.462 72 G N 3.824 112.624 108.800 0.001 0.000 2.537 72 G HA2 0.475 nan 3.960 nan 0.000 0.273 72 G HA3 0.475 nan 3.960 nan 0.000 0.273 72 G C -1.762 173.121 174.900 -0.028 0.000 1.189 72 G CA -1.275 43.840 45.100 0.025 0.000 0.881 72 G HN 0.280 8.578 8.290 0.012 0.000 0.535 73 V N 1.441 121.336 119.914 -0.033 0.000 2.368 73 V HA 0.122 nan 4.120 nan 0.000 0.266 73 V C -0.628 175.522 176.094 0.092 0.000 1.045 73 V CA 0.459 62.740 62.300 -0.032 0.000 0.899 73 V CB -1.015 30.735 31.823 -0.121 0.000 1.006 73 V HN -0.173 8.000 8.190 -0.028 0.000 0.470 74 G N 3.233 112.065 108.800 0.053 0.000 3.306 74 G HA2 0.295 nan 3.960 nan 0.000 0.202 74 G HA3 0.295 nan 3.960 nan 0.000 0.202 74 G C -0.753 174.180 174.900 0.054 0.000 1.673 74 G CA -1.294 43.839 45.100 0.055 0.000 0.776 74 G HN -0.529 7.767 8.290 0.010 0.000 0.740 75 G N 1.402 110.213 108.800 0.020 0.000 2.684 75 G HA2 -0.514 nan 3.960 nan 0.000 0.332 75 G HA3 -0.514 nan 3.960 nan 0.000 0.332 75 G C 0.556 175.472 174.900 0.027 0.000 1.306 75 G CA 1.569 46.678 45.100 0.015 0.000 1.002 75 G HN -0.086 8.208 8.290 0.007 0.000 0.545 76 A N 2.734 125.576 122.820 0.035 0.000 2.070 76 A HA -0.191 nan 4.320 nan 0.000 0.220 76 A C 0.436 178.078 177.584 0.097 0.000 1.159 76 A CA 1.302 53.367 52.037 0.046 0.000 0.656 76 A CB 0.309 19.333 19.000 0.039 0.000 0.800 76 A HN -0.271 8.197 8.150 0.027 -0.301 0.453 77 Y N 0.151 120.431 120.300 -0.033 0.000 2.584 77 Y HA -0.111 nan 4.550 nan 0.000 0.351 77 Y C -0.501 175.382 175.900 -0.029 0.000 1.030 77 Y CA -1.082 56.997 58.100 -0.035 0.000 1.332 77 Y CB -0.165 38.265 38.460 -0.051 0.000 1.148 77 Y HN -0.049 8.314 8.280 0.175 0.023 0.528 78 R N 8.432 128.805 120.500 -0.211 0.000 2.210 78 R HA -0.132 nan 4.340 nan 0.000 0.203 78 R C -0.969 175.053 176.300 -0.463 0.000 1.010 78 R CA -0.594 55.342 56.100 -0.274 0.000 1.008 78 R CB 0.301 30.528 30.300 -0.121 0.000 0.923 78 R HN -0.072 8.183 8.270 -0.025 0.000 0.469 79 A N -1.325 120.987 122.820 -0.846 0.000 2.687 79 A HA -0.244 nan 4.320 nan 0.000 0.299 79 A C -0.779 176.668 177.584 -0.228 0.000 1.497 79 A CA 0.582 52.228 52.037 -0.652 0.000 0.751 79 A CB -1.900 16.704 19.000 -0.660 0.000 1.048 79 A HN 0.071 7.563 8.150 -1.097 0.000 0.464 80 T N 0.755 115.230 114.554 -0.131 0.000 2.814 80 T HA 0.046 nan 4.350 nan 0.000 0.297 80 T C 1.134 175.820 174.700 -0.024 0.000 0.956 80 T CA 0.103 62.166 62.100 -0.061 0.000 1.123 80 T CB 0.574 69.419 68.868 -0.038 0.000 0.902 80 T HN -0.068 8.097 8.240 -0.126 0.000 0.528 81 L N 8.026 129.237 121.223 -0.020 0.000 2.043 81 L HA -0.253 nan 4.340 nan 0.000 0.212 81 L C 1.639 178.510 176.870 0.000 0.000 1.075 81 L CA 3.158 57.995 54.840 -0.005 0.000 0.752 81 L CB -0.463 41.595 42.059 -0.002 0.000 0.891 81 L HN 0.542 8.756 8.230 -0.026 0.000 0.432 82 G N -4.363 104.436 108.800 -0.002 0.000 2.485 82 G HA2 -0.356 nan 3.960 nan 0.000 0.221 82 G HA3 -0.356 nan 3.960 nan 0.000 0.221 82 G C 1.210 176.113 174.900 0.006 0.000 1.115 82 G CA 2.077 47.177 45.100 0.000 0.000 0.751 82 G HN 0.313 8.600 8.290 -0.006 0.000 0.567 83 D N 1.109 121.517 120.400 0.014 0.000 2.378 83 D HA -0.012 nan 4.640 nan 0.000 0.227 83 D C 2.135 178.449 176.300 0.024 0.000 1.012 83 D CA 1.596 55.611 54.000 0.025 0.000 0.905 83 D CB -0.590 40.238 40.800 0.047 0.000 0.895 83 D HN -0.267 7.960 8.370 0.013 0.150 0.532 84 N N 0.453 119.163 118.700 0.016 0.000 2.309 84 N HA -0.222 nan 4.740 nan 0.000 0.182 84 N C 0.468 175.976 175.510 -0.002 0.000 1.018 84 N CA 2.573 55.627 53.050 0.007 0.000 0.876 84 N CB -0.135 38.349 38.487 -0.005 0.000 0.972 84 N HN -0.214 8.114 8.380 0.012 0.059 0.434 85 A N -2.491 120.328 122.820 -0.002 0.000 2.235 85 A HA -0.027 nan 4.320 nan 0.000 0.208 85 A C 0.252 177.834 177.584 -0.004 0.000 1.172 85 A CA 0.111 52.145 52.037 -0.006 0.000 0.786 85 A CB 0.128 19.124 19.000 -0.006 0.000 0.804 85 A HN -0.730 7.397 8.150 0.000 0.024 0.479 86 L N -0.123 121.101 121.223 0.001 0.000 2.436 86 L HA 0.252 nan 4.340 nan 0.000 0.265 86 L C -0.734 176.135 176.870 -0.001 0.000 1.168 86 L CA -1.915 52.927 54.840 0.003 0.000 0.815 86 L CB -0.909 41.156 42.059 0.009 0.000 1.109 86 L HN -0.680 7.374 8.230 0.005 0.180 0.462 87 P HA -0.302 nan 4.420 nan 0.000 0.219 87 P C 0.935 178.232 177.300 -0.004 0.000 1.158 87 P CA 3.086 66.183 63.100 -0.004 0.000 0.895 87 P CB 0.030 31.729 31.700 -0.002 0.000 0.792 88 R N -6.412 114.088 120.500 -0.000 0.000 2.388 88 R HA 0.053 nan 4.340 nan 0.000 0.247 88 R C 0.271 176.573 176.300 0.005 0.000 0.931 88 R CA -0.552 55.549 56.100 0.002 0.000 1.082 88 R CB -0.246 30.056 30.300 0.003 0.000 1.135 88 R HN 0.057 8.313 8.270 0.001 0.016 0.525 89 G N -1.135 107.666 108.800 0.002 0.000 2.143 89 G HA2 -0.305 nan 3.960 nan 0.000 0.249 89 G HA3 -0.305 nan 3.960 nan 0.000 0.249 89 G C -2.046 172.865 174.900 0.018 0.000 0.981 89 G CA 0.485 45.589 45.100 0.006 0.000 0.665 89 G HN 0.215 8.318 8.290 -0.000 0.187 0.528 90 T N -3.174 111.391 114.554 0.019 0.000 2.663 90 T HA 0.066 nan 4.350 nan 0.000 0.305 90 T C -1.837 172.882 174.700 0.031 0.000 1.660 90 T CA -1.703 60.420 62.100 0.037 0.000 0.976 90 T CB 2.064 70.936 68.868 0.007 0.000 1.705 90 T HN -0.942 7.262 8.240 0.012 0.043 0.494 91 S N 0.307 116.037 115.700 0.050 0.000 2.632 91 S HA 0.330 nan 4.470 nan 0.000 0.267 91 S C 1.503 176.116 174.600 0.021 0.000 1.276 91 S CA -1.405 56.817 58.200 0.036 0.000 0.998 91 S CB 1.107 64.337 63.200 0.050 0.000 0.953 91 S HN 0.448 8.810 8.310 0.086 0.000 0.547 92 S N 3.266 118.975 115.700 0.015 0.000 2.406 92 S HA -0.222 nan 4.470 nan 0.000 0.228 92 S C 1.659 176.265 174.600 0.010 0.000 1.020 92 S CA 3.803 62.008 58.200 0.008 0.000 0.965 92 S CB -0.414 62.791 63.200 0.007 0.000 0.798 92 S HN 0.499 8.819 8.310 0.016 0.000 0.488 93 A N 0.895 123.727 122.820 0.019 0.000 1.902 93 A HA -0.148 nan 4.320 nan 0.000 0.217 93 A C 1.630 179.230 177.584 0.027 0.000 1.181 93 A CA 2.857 54.908 52.037 0.023 0.000 0.623 93 A CB -1.082 17.937 19.000 0.030 0.000 0.818 93 A HN 0.247 8.396 8.150 0.022 0.015 0.443 94 A N -1.528 121.315 122.820 0.039 0.000 1.897 94 A HA -0.236 nan 4.320 nan 0.000 0.215 94 A C 1.951 179.498 177.584 -0.061 0.000 1.181 94 A CA 2.638 54.687 52.037 0.019 0.000 0.620 94 A CB -0.637 18.407 19.000 0.073 0.000 0.821 94 A HN -0.688 7.401 8.150 0.048 0.090 0.443 95 I N -1.273 119.268 120.570 -0.048 0.000 2.208 95 I HA -0.630 nan 4.170 nan 0.000 0.245 95 I C 1.716 177.821 176.117 -0.019 0.000 1.097 95 I CA 4.047 65.322 61.300 -0.042 0.000 1.363 95 I CB -0.459 37.529 38.000 -0.020 0.000 1.051 95 I HN -0.396 7.796 8.210 -0.029 0.000 0.413 96 R N -0.697 119.798 120.500 -0.008 0.000 2.096 96 R HA -0.431 nan 4.340 nan 0.000 0.235 96 R C 2.069 178.366 176.300 -0.005 0.000 1.127 96 R CA 3.936 60.036 56.100 0.001 0.000 0.968 96 R CB -0.284 30.019 30.300 0.005 0.000 0.861 96 R HN -0.043 8.224 8.270 -0.005 0.000 0.440 97 E N -0.314 119.877 120.200 -0.016 0.000 2.047 97 E HA -0.270 nan 4.350 nan 0.000 0.191 97 E C 2.148 178.709 176.600 -0.065 0.000 0.987 97 E CA 2.650 59.034 56.400 -0.026 0.000 0.799 97 E CB -0.467 29.229 29.700 -0.006 0.000 0.752 97 E HN -0.482 7.778 8.360 -0.013 0.092 0.449 98 M N -0.003 119.538 119.600 -0.099 0.000 2.200 98 M HA -0.256 nan 4.480 nan 0.000 0.265 98 M C 1.983 178.252 176.300 -0.052 0.000 1.066 98 M CA 3.545 58.747 55.300 -0.165 0.000 1.127 98 M CB 0.085 32.573 32.600 -0.186 0.000 1.379 98 M HN -0.559 7.673 8.290 -0.096 0.000 0.420 99 L N -1.382 119.877 121.223 0.061 0.000 2.042 99 L HA -0.333 nan 4.340 nan 0.000 0.210 99 L C 2.108 179.040 176.870 0.104 0.000 1.076 99 L CA 2.878 57.805 54.840 0.144 0.000 0.749 99 L CB -0.829 41.275 42.059 0.075 0.000 0.893 99 L HN 0.218 8.461 8.230 0.022 0.000 0.432 100 G N -3.212 105.608 108.800 0.034 0.000 2.443 100 G HA2 -0.277 nan 3.960 nan 0.000 0.219 100 G HA3 -0.277 nan 3.960 nan 0.000 0.219 100 G C 1.384 176.288 174.900 0.007 0.000 1.131 100 G CA 2.206 47.319 45.100 0.022 0.000 0.775 100 G HN -0.157 8.135 8.290 0.012 0.006 0.547 101 L N 0.984 122.175 121.223 -0.054 0.000 2.131 101 L HA -0.192 nan 4.340 nan 0.000 0.206 101 L C 1.733 178.559 176.870 -0.073 0.000 1.087 101 L CA 2.118 56.895 54.840 -0.105 0.000 0.767 101 L CB -0.024 41.905 42.059 -0.217 0.000 0.917 101 L HN -0.888 7.167 8.230 -0.081 0.126 0.441 102 F N -0.391 119.550 119.950 -0.015 0.000 2.134 102 F HA -0.469 nan 4.527 nan 0.000 0.299 102 F C 2.404 178.207 175.800 0.005 0.000 1.097 102 F CA 4.312 62.307 58.000 -0.008 0.000 1.264 102 F CB -0.771 38.214 39.000 -0.026 0.000 1.001 102 F HN -0.174 8.099 8.300 -0.045 0.000 0.479 103 Q N -1.804 118.104 119.800 0.181 0.000 2.119 103 Q HA -0.373 nan 4.340 nan 0.000 0.201 103 Q C 2.610 178.659 176.000 0.081 0.000 0.972 103 Q CA 3.396 59.262 55.803 0.106 0.000 0.847 103 Q CB -0.261 28.521 28.738 0.075 0.000 0.903 103 Q HN -0.185 8.191 8.270 0.178 0.000 0.433 104 Q N -0.055 119.785 119.800 0.067 0.000 2.084 104 Q HA -0.365 nan 4.340 nan 0.000 0.202 104 Q C 2.289 178.341 176.000 0.088 0.000 0.978 104 Q CA 3.007 58.846 55.803 0.060 0.000 0.844 104 Q CB -0.173 28.587 28.738 0.036 0.000 0.898 104 Q HN -0.097 8.207 8.270 0.057 0.000 0.426 105 A N -0.689 122.195 122.820 0.106 0.000 1.908 105 A HA -0.383 nan 4.320 nan 0.000 0.218 105 A C 2.036 179.686 177.584 0.110 0.000 1.181 105 A CA 3.143 55.260 52.037 0.134 0.000 0.627 105 A CB -0.842 18.250 19.000 0.152 0.000 0.818 105 A HN 0.218 8.427 8.150 0.098 0.000 0.445 106 N N -3.850 114.912 118.700 0.103 0.000 2.120 106 N HA -0.260 nan 4.740 nan 0.000 0.188 106 N C 1.690 177.234 175.510 0.057 0.000 1.024 106 N CA 2.808 55.902 53.050 0.074 0.000 0.852 106 N CB 0.231 38.761 38.487 0.072 0.000 1.003 106 N HN -0.189 8.255 8.380 0.121 0.009 0.424 107 T N 0.476 115.067 114.554 0.060 0.000 2.814 107 T HA -0.075 nan 4.350 nan 0.000 0.254 107 T C 1.127 175.861 174.700 0.057 0.000 1.037 107 T CA 2.515 64.645 62.100 0.050 0.000 1.143 107 T CB 0.056 68.951 68.868 0.046 0.000 0.866 107 T HN -0.496 7.785 8.240 0.069 0.000 0.431 108 K N 0.877 121.324 120.400 0.079 0.000 2.063 108 K HA -0.199 nan 4.320 nan 0.000 0.208 108 K C 0.065 176.721 176.600 0.093 0.000 1.048 108 K CA 2.692 59.041 56.287 0.103 0.000 0.928 108 K CB 0.859 33.453 32.500 0.157 0.000 0.713 108 K HN -0.073 8.227 8.250 0.084 0.000 0.442 109 c N -1.125 117.521 118.600 0.075 0.000 3.002 109 c HA 0.516 nan 4.570 nan 0.000 0.248 109 c C -1.429 172.664 174.090 0.003 0.000 1.153 109 c CA -3.143 53.196 56.329 0.016 0.000 1.502 109 c CB -0.917 41.571 42.510 -0.038 0.000 1.805 109 c HN -0.098 8.185 8.230 0.088 0.000 0.450 110 P HA -0.106 nan 4.420 nan 0.000 0.230 110 P C -0.277 177.014 177.300 -0.014 0.000 1.158 110 P CA 1.776 64.879 63.100 0.003 0.000 0.769 110 P CB 0.225 31.929 31.700 0.007 0.000 0.807 111 D N -1.930 118.450 120.400 -0.033 0.000 2.369 111 D HA 0.048 nan 4.640 nan 0.000 0.211 111 D C -0.779 175.482 176.300 -0.065 0.000 1.077 111 D CA -0.520 53.453 54.000 -0.044 0.000 0.842 111 D CB -0.426 40.346 40.800 -0.047 0.000 0.947 111 D HN -0.031 8.266 8.370 -0.040 0.049 0.509 112 A N 0.040 122.816 122.820 -0.074 0.000 2.407 112 A HA 0.040 nan 4.320 nan 0.000 0.248 112 A C 0.207 177.753 177.584 -0.064 0.000 1.082 112 A CA 0.319 52.295 52.037 -0.102 0.000 0.785 112 A CB 0.844 19.778 19.000 -0.111 0.000 1.020 112 A HN -0.783 7.262 8.150 -0.060 0.069 0.489 113 T N 4.188 118.691 114.554 -0.084 0.000 2.845 113 T HA 0.314 nan 4.350 nan 0.000 0.288 113 T C -0.852 173.845 174.700 -0.005 0.000 0.980 113 T CA 0.454 62.526 62.100 -0.047 0.000 1.071 113 T CB 0.786 69.606 68.868 -0.081 0.000 0.941 113 T HN 0.329 8.491 8.240 -0.131 0.000 0.487 114 L N 3.972 125.232 121.223 0.062 0.000 2.344 114 L HA 1.039 nan 4.340 nan 0.000 0.272 114 L C -1.359 175.622 176.870 0.186 0.000 1.035 114 L CA -1.118 53.809 54.840 0.145 0.000 0.807 114 L CB 1.696 43.881 42.059 0.210 0.000 1.237 114 L HN -0.120 8.145 8.230 0.058 0.000 0.442 115 I N -5.956 114.787 120.570 0.289 0.000 2.894 115 I HA 0.922 nan 4.170 nan 0.000 0.302 115 I C -2.316 174.113 176.117 0.520 0.000 1.188 115 I CA -1.740 59.789 61.300 0.382 0.000 1.014 115 I CB 3.759 41.973 38.000 0.356 0.000 1.242 115 I HN 0.600 8.996 8.210 0.310 0.000 0.430 116 A N 0.444 123.552 122.820 0.480 0.000 2.556 116 A HA 0.955 nan 4.320 nan 0.000 0.294 116 A C -2.216 175.619 177.584 0.419 0.000 1.091 116 A CA -1.562 50.669 52.037 0.323 0.000 0.704 116 A CB 3.625 22.794 19.000 0.281 0.000 1.300 116 A HN 0.136 8.548 8.150 0.436 0.000 0.406 117 G N -2.876 106.086 108.800 0.270 0.000 2.684 117 G HA2 0.807 nan 3.960 nan 0.000 0.290 117 G HA3 0.807 nan 3.960 nan 0.000 0.290 117 G C -2.633 172.322 174.900 0.091 0.000 1.425 117 G CA -0.679 44.664 45.100 0.405 0.000 0.822 117 G HN -0.257 8.024 8.290 -0.016 0.000 0.482 118 G N -2.731 106.141 108.800 0.119 0.000 2.703 118 G HA2 0.599 nan 3.960 nan 0.000 0.294 118 G HA3 0.599 nan 3.960 nan 0.000 0.294 118 G C -3.522 171.540 174.900 0.269 0.000 1.451 118 G CA 0.253 45.282 45.100 -0.118 0.000 0.869 118 G HN -0.195 8.249 8.290 0.258 0.000 0.516 119 Y N 3.411 123.744 120.300 0.056 0.000 2.376 119 Y HA 0.752 nan 4.550 nan 0.000 0.340 119 Y C -1.306 174.666 175.900 0.120 0.000 0.965 119 Y CA -3.317 54.896 58.100 0.189 0.000 1.078 119 Y CB 2.881 41.447 38.460 0.177 0.000 1.193 119 Y HN 0.070 8.353 8.280 0.004 0.000 0.452 120 S N 6.149 121.748 115.700 -0.169 0.000 4.116 120 S HA -0.544 nan 4.470 nan 0.000 0.623 120 S C 0.515 175.095 174.600 -0.034 0.000 1.933 120 S CA 2.815 60.895 58.200 -0.200 0.000 4.224 120 S CB -0.436 62.288 63.200 -0.795 0.000 0.208 120 S HN 0.531 8.938 8.310 0.161 0.000 0.527 121 Q N 3.986 123.766 119.800 -0.033 0.000 2.135 121 Q HA -0.264 nan 4.340 nan 0.000 0.204 121 Q C 1.856 177.866 176.000 0.017 0.000 0.981 121 Q CA 2.800 58.629 55.803 0.042 0.000 0.856 121 Q CB -0.290 28.513 28.738 0.108 0.000 0.902 121 Q HN 0.493 8.714 8.270 -0.081 0.000 0.425 122 G N -2.527 106.275 108.800 0.004 0.000 2.450 122 G HA2 -0.312 nan 3.960 nan 0.000 0.220 122 G HA3 -0.312 nan 3.960 nan 0.000 0.220 122 G C 0.372 175.202 174.900 -0.117 0.000 1.130 122 G CA 1.690 46.711 45.100 -0.132 0.000 0.760 122 G HN 0.022 8.320 8.290 0.022 0.005 0.557 123 A N 1.955 124.772 122.820 -0.004 0.000 1.897 123 A HA -0.141 nan 4.320 nan 0.000 0.215 123 A C 1.652 179.282 177.584 0.076 0.000 1.181 123 A CA 2.790 54.840 52.037 0.022 0.000 0.620 123 A CB -0.765 18.326 19.000 0.152 0.000 0.821 123 A HN -0.336 7.680 8.150 0.029 0.151 0.443 124 A N -1.063 121.839 122.820 0.138 0.000 1.930 124 A HA -0.200 nan 4.320 nan 0.000 0.217 124 A C 1.750 179.345 177.584 0.019 0.000 1.175 124 A CA 2.813 54.934 52.037 0.139 0.000 0.627 124 A CB -0.644 18.404 19.000 0.079 0.000 0.815 124 A HN -0.444 7.708 8.150 0.115 0.067 0.443 125 L N -0.916 120.259 121.223 -0.080 0.000 2.046 125 L HA -0.326 nan 4.340 nan 0.000 0.208 125 L C 1.522 178.315 176.870 -0.129 0.000 1.077 125 L CA 2.732 57.473 54.840 -0.165 0.000 0.747 125 L CB -0.723 41.102 42.059 -0.389 0.000 0.896 125 L HN 0.397 8.464 8.230 -0.091 0.108 0.432 126 A N -1.197 121.544 122.820 -0.131 0.000 1.877 126 A HA -0.404 nan 4.320 nan 0.000 0.216 126 A C 1.804 179.335 177.584 -0.088 0.000 1.186 126 A CA 3.297 55.276 52.037 -0.096 0.000 0.620 126 A CB -1.059 17.868 19.000 -0.121 0.000 0.822 126 A HN 0.392 8.344 8.150 -0.145 0.111 0.443 127 A N -2.473 120.296 122.820 -0.084 0.000 1.898 127 A HA -0.284 nan 4.320 nan 0.000 0.216 127 A C 1.874 179.445 177.584 -0.021 0.000 1.181 127 A CA 2.807 54.811 52.037 -0.055 0.000 0.620 127 A CB -0.632 18.416 19.000 0.080 0.000 0.819 127 A HN 0.035 8.144 8.150 -0.067 0.000 0.442 128 A N -1.718 121.099 122.820 -0.006 0.000 1.902 128 A HA -0.299 nan 4.320 nan 0.000 0.217 128 A C 2.288 179.860 177.584 -0.020 0.000 1.181 128 A CA 3.032 55.064 52.037 -0.008 0.000 0.623 128 A CB -0.785 18.207 19.000 -0.012 0.000 0.818 128 A HN 0.273 8.422 8.150 -0.002 0.000 0.443 129 S N -0.415 115.275 115.700 -0.016 0.000 2.356 129 S HA -0.316 nan 4.470 nan 0.000 0.223 129 S C 2.224 176.794 174.600 -0.051 0.000 1.032 129 S CA 4.149 62.361 58.200 0.021 0.000 1.005 129 S CB -0.144 63.141 63.200 0.142 0.000 0.867 129 S HN -0.072 8.223 8.310 -0.024 0.000 0.449 130 I N 1.182 121.676 120.570 -0.126 0.000 2.394 130 I HA -0.455 nan 4.170 nan 0.000 0.251 130 I C 1.203 177.223 176.117 -0.162 0.000 1.136 130 I CA 3.990 65.125 61.300 -0.276 0.000 1.425 130 I CB -0.226 37.523 38.000 -0.420 0.000 1.079 130 I HN -0.142 8.014 8.210 -0.091 0.000 0.425 131 E N 0.574 120.722 120.200 -0.086 0.000 2.110 131 E HA -0.413 nan 4.350 nan 0.000 0.193 131 E C 1.245 177.824 176.600 -0.036 0.000 0.988 131 E CA 3.316 59.693 56.400 -0.039 0.000 0.804 131 E CB -0.109 29.584 29.700 -0.012 0.000 0.745 131 E HN -0.395 7.919 8.360 -0.077 0.000 0.458 132 D N -3.257 117.120 120.400 -0.039 0.000 2.348 132 D HA -0.061 nan 4.640 nan 0.000 0.211 132 D C 0.761 177.039 176.300 -0.036 0.000 0.998 132 D CA 0.694 54.678 54.000 -0.027 0.000 0.873 132 D CB 0.251 41.043 40.800 -0.013 0.000 0.925 132 D HN -0.705 7.554 8.370 -0.042 0.086 0.524 133 L N 0.592 121.772 121.223 -0.072 0.000 2.483 133 L HA -0.154 nan 4.340 nan 0.000 0.275 133 L C -0.336 176.495 176.870 -0.065 0.000 1.220 133 L CA -0.082 54.703 54.840 -0.091 0.000 0.833 133 L CB 0.909 42.842 42.059 -0.211 0.000 1.102 133 L HN -0.703 7.310 8.230 -0.095 0.160 0.490 134 D N 2.434 122.805 120.400 -0.048 0.000 2.417 134 D HA -0.010 nan 4.640 nan 0.000 0.250 134 D C 1.132 177.406 176.300 -0.043 0.000 1.166 134 D CA 0.595 54.575 54.000 -0.033 0.000 0.881 134 D CB 0.832 41.622 40.800 -0.018 0.000 1.164 134 D HN -0.039 8.306 8.370 -0.041 0.000 0.467 135 S N 7.979 123.662 115.700 -0.028 0.000 2.399 135 S HA -0.449 nan 4.470 nan 0.000 0.235 135 S C 1.463 176.051 174.600 -0.020 0.000 1.063 135 S CA 3.739 61.927 58.200 -0.021 0.000 1.070 135 S CB -0.090 63.103 63.200 -0.011 0.000 0.904 135 S HN 0.678 8.974 8.310 -0.022 0.000 0.456 136 A N -0.796 122.014 122.820 -0.018 0.000 2.014 136 A HA -0.120 nan 4.320 nan 0.000 0.218 136 A C 1.275 178.848 177.584 -0.018 0.000 1.163 136 A CA 2.316 54.345 52.037 -0.013 0.000 0.652 136 A CB -0.504 18.492 19.000 -0.007 0.000 0.808 136 A HN -0.640 7.662 8.150 -0.016 -0.161 0.449 137 I N -3.130 117.421 120.570 -0.033 0.000 2.400 137 I HA -0.228 nan 4.170 nan 0.000 0.248 137 I C 2.136 178.195 176.117 -0.096 0.000 1.109 137 I CA 2.488 63.761 61.300 -0.045 0.000 1.425 137 I CB 0.154 38.129 38.000 -0.042 0.000 1.094 137 I HN -0.515 7.576 8.210 -0.036 0.097 0.425 138 R N 1.033 121.456 120.500 -0.129 0.000 2.103 138 R HA -0.417 nan 4.340 nan 0.000 0.242 138 R C 2.272 178.572 176.300 0.000 0.000 1.142 138 R CA 3.868 59.887 56.100 -0.136 0.000 0.960 138 R CB -0.288 29.959 30.300 -0.089 0.000 0.858 138 R HN 0.237 8.440 8.270 -0.111 0.000 0.439 139 D N -1.883 118.521 120.400 0.007 0.000 2.378 139 D HA -0.058 nan 4.640 nan 0.000 0.222 139 D C 1.624 177.937 176.300 0.022 0.000 0.980 139 D CA 2.369 56.383 54.000 0.022 0.000 0.907 139 D CB -0.761 40.039 40.800 0.001 0.000 0.899 139 D HN -0.264 8.087 8.370 -0.014 0.011 0.527 140 K N -0.978 119.432 120.400 0.016 0.000 2.379 140 K HA 0.014 nan 4.320 nan 0.000 0.194 140 K C -0.169 176.464 176.600 0.054 0.000 1.031 140 K CA 0.251 56.552 56.287 0.023 0.000 1.037 140 K CB 0.812 33.323 32.500 0.018 0.000 0.824 140 K HN -0.178 7.876 8.250 -0.003 0.194 0.516 141 I N 0.821 121.442 120.570 0.085 0.000 2.347 141 I HA -0.102 nan 4.170 nan 0.000 0.294 141 I C -0.192 176.049 176.117 0.207 0.000 1.090 141 I CA -0.019 61.370 61.300 0.149 0.000 1.314 141 I CB -0.573 37.485 38.000 0.098 0.000 1.423 141 I HN -0.266 7.821 8.210 0.070 0.165 0.503 142 A N 8.685 131.587 122.820 0.135 0.000 2.169 142 A HA 0.074 nan 4.320 nan 0.000 0.212 142 A C -0.796 176.839 177.584 0.085 0.000 1.153 142 A CA 0.729 52.810 52.037 0.073 0.000 0.756 142 A CB 0.465 19.471 19.000 0.011 0.000 0.813 142 A HN 0.384 8.604 8.150 0.118 0.000 0.471 143 G N -4.753 104.172 108.800 0.209 0.000 2.768 143 G HA2 0.090 nan 3.960 nan 0.000 0.297 143 G HA3 0.090 nan 3.960 nan 0.000 0.297 143 G C -2.536 172.624 174.900 0.433 0.000 1.430 143 G CA 0.005 45.283 45.100 0.297 0.000 1.030 143 G HN -0.784 7.653 8.290 0.244 0.000 0.553 144 T N 4.368 119.224 114.554 0.504 0.000 2.848 144 T HA 0.790 nan 4.350 nan 0.000 0.285 144 T C -1.427 173.392 174.700 0.198 0.000 0.995 144 T CA -0.638 61.649 62.100 0.311 0.000 0.970 144 T CB 2.468 71.400 68.868 0.106 0.000 0.976 144 T HN 0.437 9.045 8.240 0.613 0.000 0.441 145 V N 0.788 120.786 119.914 0.139 0.000 2.495 145 V HA 1.109 nan 4.120 nan 0.000 0.298 145 V C -2.106 173.866 176.094 -0.203 0.000 1.031 145 V CA -2.665 59.585 62.300 -0.084 0.000 0.871 145 V CB 1.454 33.281 31.823 0.007 0.000 0.988 145 V HN 0.452 8.795 8.190 0.256 0.000 0.432 146 L N 2.920 123.935 121.223 -0.347 0.000 2.381 146 L HA 0.804 nan 4.340 nan 0.000 0.274 146 L C -1.241 175.481 176.870 -0.247 0.000 0.988 146 L CA -1.195 53.479 54.840 -0.278 0.000 0.824 146 L CB 2.746 44.564 42.059 -0.403 0.000 1.263 146 L HN 0.317 8.328 8.230 -0.366 0.000 0.410 147 F N 0.674 120.690 119.950 0.110 0.000 2.436 147 F HA 0.528 nan 4.527 nan 0.000 0.340 147 F C 0.542 176.263 175.800 -0.131 0.000 1.113 147 F CA -1.539 56.384 58.000 -0.128 0.000 1.022 147 F CB 1.151 39.968 39.000 -0.305 0.000 1.128 147 F HN 0.676 9.147 8.300 0.285 0.000 0.466 148 G N 3.396 112.139 108.800 -0.095 0.000 2.366 148 G HA2 -0.543 nan 3.960 nan 0.000 0.299 148 G HA3 -0.543 nan 3.960 nan 0.000 0.299 148 G C -1.049 174.046 174.900 0.325 0.000 1.020 148 G CA 0.624 45.893 45.100 0.281 0.000 1.026 148 G HN 0.579 8.739 8.290 -0.216 0.000 0.512 149 Y N 1.101 121.468 120.300 0.112 0.000 2.754 149 Y HA -0.167 nan 4.550 nan 0.000 0.349 149 Y C 0.265 176.194 175.900 0.049 0.000 1.179 149 Y CA -2.282 55.855 58.100 0.062 0.000 1.538 149 Y CB -0.201 38.278 38.460 0.031 0.000 1.200 149 Y HN -0.497 7.993 8.280 0.350 0.000 0.522 150 T N 4.270 118.856 114.554 0.053 0.000 2.977 150 T HA -0.226 nan 4.350 nan 0.000 0.271 150 T C 0.186 174.742 174.700 -0.241 0.000 1.105 150 T CA 1.906 63.957 62.100 -0.081 0.000 1.116 150 T CB -0.423 68.429 68.868 -0.027 0.000 0.878 150 T HN 0.039 8.386 8.240 0.178 0.000 0.509 151 K N -1.544 118.537 120.400 -0.533 0.000 2.576 151 K HA 0.232 nan 4.320 nan 0.000 0.209 151 K C -0.287 175.782 176.600 -0.885 0.000 1.049 151 K CA -1.333 54.615 56.287 -0.565 0.000 1.140 151 K CB -1.221 31.073 32.500 -0.344 0.000 0.871 151 K HN -0.312 7.501 8.250 -0.671 0.034 0.479 152 N N 2.159 120.338 118.700 -0.869 0.000 2.039 152 N HA -0.333 nan 4.740 nan 0.000 0.193 152 N C 1.250 176.621 175.510 -0.232 0.000 1.044 152 N CA 4.067 56.789 53.050 -0.546 0.000 0.847 152 N CB 0.175 38.546 38.487 -0.193 0.000 1.030 152 N HN -0.308 7.599 8.380 -0.653 0.082 0.422 153 L N -1.032 120.094 121.223 -0.161 0.000 2.056 153 L HA -0.281 nan 4.340 nan 0.000 0.207 153 L C 1.677 178.495 176.870 -0.087 0.000 1.078 153 L CA 3.311 58.098 54.840 -0.088 0.000 0.749 153 L CB -0.312 41.710 42.059 -0.063 0.000 0.901 153 L HN -0.375 7.754 8.230 -0.169 0.000 0.433 154 Q N -1.884 117.848 119.800 -0.114 0.000 2.096 154 Q HA -0.356 nan 4.340 nan 0.000 0.204 154 Q C 1.404 177.368 176.000 -0.059 0.000 0.982 154 Q CA 3.081 58.835 55.803 -0.081 0.000 0.850 154 Q CB -0.416 28.267 28.738 -0.091 0.000 0.901 154 Q HN 0.146 8.324 8.270 -0.153 0.000 0.422 155 N N -3.725 114.927 118.700 -0.080 0.000 2.270 155 N HA 0.129 nan 4.740 nan 0.000 0.198 155 N C -1.376 174.148 175.510 0.022 0.000 1.117 155 N CA -0.422 52.623 53.050 -0.007 0.000 0.845 155 N CB 0.361 38.879 38.487 0.050 0.000 0.980 155 N HN -0.296 7.989 8.380 -0.159 0.000 0.486 156 R N -3.334 117.164 120.500 -0.004 0.000 3.416 156 R HA -0.402 nan 4.340 nan 0.000 0.263 156 R C 0.340 176.671 176.300 0.052 0.000 1.053 156 R CA 0.389 56.498 56.100 0.016 0.000 0.705 156 R CB -3.039 27.271 30.300 0.016 0.000 1.124 156 R HN -0.065 7.991 8.270 -0.036 0.193 0.444 157 G N -4.599 104.258 108.800 0.094 0.000 2.155 157 G HA2 -0.415 nan 3.960 nan 0.000 0.257 157 G HA3 -0.415 nan 3.960 nan 0.000 0.257 157 G C -0.571 174.432 174.900 0.172 0.000 0.983 157 G CA 0.394 45.588 45.100 0.157 0.000 0.676 157 G HN 0.462 8.787 8.290 0.058 0.000 0.528 158 R N -1.434 119.178 120.500 0.187 0.000 2.832 158 R HA 0.306 nan 4.340 nan 0.000 0.271 158 R C -1.244 175.168 176.300 0.187 0.000 0.996 158 R CA -2.536 53.649 56.100 0.142 0.000 0.977 158 R CB 2.315 32.673 30.300 0.097 0.000 1.168 158 R HN -0.629 7.704 8.270 0.186 0.048 0.482 159 I N 2.938 123.591 120.570 0.138 0.000 2.331 159 I HA 0.253 nan 4.170 nan 0.000 0.292 159 I C -1.675 174.517 176.117 0.125 0.000 0.998 159 I CA -3.200 58.165 61.300 0.109 0.000 1.267 159 I CB 0.720 38.744 38.000 0.041 0.000 1.386 159 I HN 0.316 8.617 8.210 0.152 0.000 0.476 160 P HA -0.124 nan 4.420 nan 0.000 0.264 160 P C -1.710 175.634 177.300 0.075 0.000 1.193 160 P CA 0.879 64.021 63.100 0.071 0.000 0.763 160 P CB 0.219 31.949 31.700 0.050 0.000 0.810 161 N N -3.021 115.722 118.700 0.071 0.000 2.782 161 N HA -0.446 nan 4.740 nan 0.000 0.251 161 N C -2.052 173.540 175.510 0.137 0.000 1.101 161 N CA 1.196 54.289 53.050 0.071 0.000 0.764 161 N CB -1.710 36.805 38.487 0.046 0.000 1.122 161 N HN 0.246 8.661 8.380 0.058 0.000 0.561 162 Y N -0.259 120.029 120.300 -0.020 0.000 2.421 162 Y HA 0.294 nan 4.550 nan 0.000 0.339 162 Y C -2.747 173.147 175.900 -0.010 0.000 0.996 162 Y CA -2.625 55.460 58.100 -0.024 0.000 1.046 162 Y CB 3.027 41.466 38.460 -0.035 0.000 1.226 162 Y HN -0.773 7.604 8.280 0.163 0.000 0.445 163 P HA -0.020 nan 4.420 nan 0.000 0.268 163 P C -0.435 176.741 177.300 -0.207 0.000 1.205 163 P CA -0.124 62.814 63.100 -0.269 0.000 0.771 163 P CB 0.900 32.430 31.700 -0.283 0.000 0.858 164 A N 3.679 126.447 122.820 -0.087 0.000 1.972 164 A HA -0.238 nan 4.320 nan 0.000 0.219 164 A C 1.894 179.463 177.584 -0.025 0.000 1.169 164 A CA 2.771 54.784 52.037 -0.039 0.000 0.635 164 A CB -0.683 18.306 19.000 -0.019 0.000 0.810 164 A HN 0.417 8.527 8.150 -0.068 0.000 0.446 165 D N -4.720 115.658 120.400 -0.037 0.000 2.310 165 D HA -0.233 nan 4.640 nan 0.000 0.212 165 D C 1.265 177.613 176.300 0.080 0.000 0.965 165 D CA 2.458 56.468 54.000 0.016 0.000 0.879 165 D CB -0.904 39.885 40.800 -0.018 0.000 0.921 165 D HN 0.500 8.831 8.370 -0.066 0.000 0.510 166 R N -2.639 117.853 120.500 -0.014 0.000 2.334 166 R HA 0.217 nan 4.340 nan 0.000 0.216 166 R C -0.968 175.533 176.300 0.335 0.000 0.905 166 R CA -0.269 55.866 56.100 0.058 0.000 1.064 166 R CB 0.830 30.965 30.300 -0.275 0.000 1.046 166 R HN -0.735 7.409 8.270 -0.139 0.043 0.508 167 T N 0.843 115.533 114.554 0.226 0.000 2.823 167 T HA 0.523 nan 4.350 nan 0.000 0.279 167 T C -1.594 172.976 174.700 -0.217 0.000 0.998 167 T CA -0.526 61.649 62.100 0.125 0.000 0.994 167 T CB 1.608 70.526 68.868 0.084 0.000 0.960 167 T HN -0.721 7.420 8.240 0.128 0.176 0.448 168 K N 5.674 125.753 120.400 -0.536 0.000 2.443 168 K HA 0.367 nan 4.320 nan 0.000 0.252 168 K C -2.271 173.925 176.600 -0.674 0.000 0.933 168 K CA -0.872 54.900 56.287 -0.858 0.000 0.792 168 K CB 3.563 35.108 32.500 -1.592 0.000 1.185 168 K HN 0.516 8.545 8.250 -0.369 0.000 0.425 169 V N 5.309 124.871 119.914 -0.587 0.000 2.495 169 V HA 0.662 nan 4.120 nan 0.000 0.298 169 V C -0.800 175.043 176.094 -0.419 0.000 1.031 169 V CA -1.057 61.022 62.300 -0.368 0.000 0.871 169 V CB 1.726 33.484 31.823 -0.109 0.000 0.988 169 V HN 0.119 7.975 8.190 -0.555 0.000 0.432 170 F N 6.867 126.771 119.950 -0.077 0.000 2.347 170 F HA 0.319 nan 4.527 nan 0.000 0.366 170 F C -1.652 174.299 175.800 0.252 0.000 1.107 170 F CA -1.584 56.477 58.000 0.103 0.000 1.058 170 F CB 1.673 40.762 39.000 0.149 0.000 1.236 170 F HN 0.963 9.275 8.300 0.020 0.000 0.456 171 c N 5.710 124.567 118.600 0.428 0.000 2.383 171 c HA 0.316 nan 4.570 nan 0.000 0.330 171 c C -1.040 173.275 174.090 0.375 0.000 1.168 171 c CA -1.380 55.204 56.329 0.425 0.000 1.374 171 c CB 1.164 43.825 42.510 0.253 0.000 2.014 171 c HN 0.481 8.904 8.230 0.321 0.000 0.439 172 N N 6.747 125.703 118.700 0.426 0.000 2.479 172 N HA 0.030 nan 4.740 nan 0.000 0.257 172 N C 0.378 175.973 175.510 0.141 0.000 1.232 172 N CA 0.294 53.457 53.050 0.188 0.000 0.920 172 N CB 1.322 39.812 38.487 0.005 0.000 1.105 172 N HN 0.532 9.328 8.380 0.694 0.000 0.444 173 T N 1.280 115.888 114.554 0.090 0.000 2.867 173 T HA -0.103 nan 4.350 nan 0.000 0.297 173 T C 0.963 175.700 174.700 0.062 0.000 0.989 173 T CA 2.339 64.480 62.100 0.069 0.000 1.159 173 T CB -0.099 68.798 68.868 0.049 0.000 0.928 173 T HN 0.386 8.673 8.240 0.079 0.000 0.538 174 G N 7.208 116.046 108.800 0.063 0.000 2.175 174 G HA2 -0.348 nan 3.960 nan 0.000 0.244 174 G HA3 -0.348 nan 3.960 nan 0.000 0.244 174 G C -1.356 173.590 174.900 0.077 0.000 0.982 174 G CA -0.335 44.799 45.100 0.056 0.000 0.641 174 G HN 0.414 8.742 8.290 0.064 0.000 0.527 175 D N 1.239 121.710 120.400 0.118 0.000 2.411 175 D HA 0.172 nan 4.640 nan 0.000 0.225 175 D C 0.747 177.104 176.300 0.095 0.000 1.156 175 D CA -1.474 52.624 54.000 0.163 0.000 0.874 175 D CB -0.189 40.801 40.800 0.315 0.000 1.034 175 D HN -0.514 7.871 8.370 0.125 0.060 0.502 176 L N 5.277 126.525 121.223 0.041 0.000 2.275 176 L HA -0.264 nan 4.340 nan 0.000 0.215 176 L C 1.405 178.261 176.870 -0.023 0.000 1.119 176 L CA 2.197 57.041 54.840 0.006 0.000 0.790 176 L CB -0.198 41.857 42.059 -0.007 0.000 0.919 176 L HN 0.087 8.341 8.230 0.040 0.000 0.443 177 V N -4.562 115.316 119.914 -0.060 0.000 2.759 177 V HA -0.232 nan 4.120 nan 0.000 0.256 177 V C 1.834 177.909 176.094 -0.032 0.000 1.080 177 V CA 2.904 65.155 62.300 -0.081 0.000 1.101 177 V CB -1.324 30.396 31.823 -0.173 0.000 0.698 177 V HN -0.412 7.893 8.190 -0.084 -0.166 0.477 178 c N -1.335 117.283 118.600 0.030 0.000 2.481 178 c HA -0.038 nan 4.570 nan 0.000 0.275 178 c C 0.757 174.846 174.090 -0.003 0.000 1.419 178 c CA 2.532 58.882 56.329 0.034 0.000 1.773 178 c CB -1.387 41.194 42.510 0.118 0.000 1.862 178 c HN -0.318 7.817 8.230 0.064 0.133 0.530 179 T N -0.635 113.918 114.554 -0.002 0.000 3.243 179 T HA 0.156 nan 4.350 nan 0.000 0.264 179 T C 0.334 175.018 174.700 -0.026 0.000 1.000 179 T CA 0.128 62.222 62.100 -0.009 0.000 0.901 179 T CB -0.945 67.930 68.868 0.010 0.000 1.083 179 T HN -0.505 7.565 8.240 0.004 0.172 0.559 180 G N 1.135 109.907 108.800 -0.047 0.000 2.141 180 G HA2 -0.349 nan 3.960 nan 0.000 0.242 180 G HA3 -0.349 nan 3.960 nan 0.000 0.242 180 G C -0.792 174.081 174.900 -0.046 0.000 0.982 180 G CA 0.022 45.090 45.100 -0.053 0.000 0.662 180 G HN -0.478 7.710 8.290 -0.055 0.068 0.527 181 S N 0.231 115.904 115.700 -0.045 0.000 2.739 181 S HA 0.317 nan 4.470 nan 0.000 0.306 181 S C -0.384 174.182 174.600 -0.058 0.000 1.115 181 S CA -1.291 56.884 58.200 -0.042 0.000 0.985 181 S CB 1.559 64.740 63.200 -0.032 0.000 1.133 181 S HN -0.542 7.697 8.310 -0.044 0.044 0.541 182 L N 0.552 121.743 121.223 -0.053 0.000 3.014 182 L HA 0.250 nan 4.340 nan 0.000 0.263 182 L C -0.145 176.686 176.870 -0.065 0.000 1.207 182 L CA -0.818 53.983 54.840 -0.065 0.000 1.017 182 L CB 0.530 42.561 42.059 -0.046 0.000 1.360 182 L HN 0.215 8.421 8.230 -0.041 0.000 0.560 183 I N 1.519 122.055 120.570 -0.055 0.000 2.496 183 I HA -0.107 nan 4.170 nan 0.000 0.285 183 I C -0.238 175.841 176.117 -0.063 0.000 1.080 183 I CA -0.300 60.976 61.300 -0.041 0.000 1.404 183 I CB -0.203 37.784 38.000 -0.022 0.000 1.403 183 I HN -0.456 7.725 8.210 -0.050 0.000 0.539 184 V N 6.735 126.628 119.914 -0.035 0.000 2.385 184 V HA 0.090 nan 4.120 nan 0.000 0.269 184 V C -1.028 175.094 176.094 0.047 0.000 1.043 184 V CA -0.167 62.129 62.300 -0.007 0.000 0.906 184 V CB -0.109 31.756 31.823 0.071 0.000 0.995 184 V HN 0.283 8.464 8.190 -0.014 0.000 0.467 185 A N 7.488 130.351 122.820 0.072 0.000 2.346 185 A HA 0.418 nan 4.320 nan 0.000 0.313 185 A C -0.254 177.397 177.584 0.113 0.000 1.140 185 A CA -1.222 50.860 52.037 0.075 0.000 0.826 185 A CB 2.031 21.064 19.000 0.056 0.000 1.332 185 A HN 0.055 8.249 8.150 0.073 0.000 0.457 186 A N -0.597 122.270 122.820 0.078 0.000 1.892 186 A HA -0.161 nan 4.320 nan 0.000 0.218 186 A C -0.630 176.995 177.584 0.068 0.000 1.188 186 A CA 4.167 56.245 52.037 0.069 0.000 0.631 186 A CB -2.469 16.553 19.000 0.036 0.000 0.822 186 A HN 0.720 8.905 8.150 0.058 0.000 0.447 187 P HA -0.261 nan 4.420 nan 0.000 0.218 187 P C 1.485 178.819 177.300 0.057 0.000 1.146 187 P CA 2.761 65.867 63.100 0.010 0.000 0.820 187 P CB -0.419 31.302 31.700 0.035 0.000 0.778 188 H N -1.360 117.785 119.070 0.126 0.000 2.491 188 H HA -0.155 nan 4.556 nan 0.000 0.290 188 H C 0.981 176.553 175.328 0.406 0.000 1.050 188 H CA 2.432 58.687 56.048 0.344 0.000 1.309 188 H CB -0.001 29.930 29.762 0.281 0.000 1.392 188 H HN -0.326 8.076 8.280 0.276 0.043 0.554 189 L N -3.360 117.974 121.223 0.185 0.000 2.628 189 L HA 0.075 nan 4.340 nan 0.000 0.229 189 L C -0.464 176.375 176.870 -0.052 0.000 1.137 189 L CA -0.730 54.158 54.840 0.080 0.000 0.909 189 L CB -0.537 41.571 42.059 0.082 0.000 1.137 189 L HN -0.377 7.790 8.230 0.169 0.165 0.470 190 A N -1.388 121.313 122.820 -0.198 0.000 3.041 190 A HA 0.318 nan 4.320 nan 0.000 0.307 190 A C -0.511 176.806 177.584 -0.444 0.000 1.116 190 A CA 0.052 51.928 52.037 -0.270 0.000 1.001 190 A CB -0.089 18.776 19.000 -0.225 0.000 1.112 190 A HN -0.685 7.146 8.150 -0.264 0.161 0.556 191 Y N -2.474 117.725 120.300 -0.168 0.000 2.449 191 Y HA 0.004 nan 4.550 nan 0.000 0.254 191 Y C 1.383 177.096 175.900 -0.313 0.000 1.140 191 Y CA 0.019 57.984 58.100 -0.225 0.000 1.272 191 Y CB 0.317 38.574 38.460 -0.339 0.000 1.114 191 Y HN -0.171 7.955 8.280 -0.158 0.059 0.525 192 G N 0.976 109.667 108.800 -0.183 0.000 2.529 192 G HA2 -0.363 nan 3.960 nan 0.000 0.219 192 G HA3 -0.363 nan 3.960 nan 0.000 0.219 192 G C -1.330 173.480 174.900 -0.149 0.000 1.177 192 G CA 2.692 47.682 45.100 -0.184 0.000 0.773 192 G HN 0.668 8.807 8.290 -0.176 0.046 0.573 193 P HA -0.236 nan 4.420 nan 0.000 0.215 193 P C 1.224 178.466 177.300 -0.096 0.000 1.157 193 P CA 2.938 65.987 63.100 -0.085 0.000 0.874 193 P CB -0.241 31.421 31.700 -0.063 0.000 0.790 194 D N -2.238 118.085 120.400 -0.128 0.000 2.097 194 D HA -0.270 nan 4.640 nan 0.000 0.195 194 D C 2.147 178.334 176.300 -0.189 0.000 0.989 194 D CA 3.089 56.944 54.000 -0.242 0.000 0.827 194 D CB -0.750 39.790 40.800 -0.432 0.000 0.966 194 D HN -0.650 7.655 8.370 -0.107 0.000 0.456 195 A N -1.991 120.713 122.820 -0.193 0.000 2.024 195 A HA -0.230 nan 4.320 nan 0.000 0.220 195 A C 0.652 178.167 177.584 -0.115 0.000 1.164 195 A CA 2.359 54.280 52.037 -0.193 0.000 0.643 195 A CB -0.446 18.299 19.000 -0.425 0.000 0.806 195 A HN -0.237 7.760 8.150 -0.253 0.000 0.451 196 R N -3.540 116.895 120.500 -0.108 0.000 2.210 196 R HA -0.056 nan 4.340 nan 0.000 0.203 196 R C 0.493 176.767 176.300 -0.043 0.000 1.010 196 R CA 1.153 57.209 56.100 -0.075 0.000 1.008 196 R CB 0.479 30.735 30.300 -0.073 0.000 0.923 196 R HN -0.512 7.533 8.270 -0.124 0.150 0.469 197 G N -2.052 106.731 108.800 -0.029 0.000 2.467 197 G HA2 0.403 nan 3.960 nan 0.000 0.178 197 G HA3 0.403 nan 3.960 nan 0.000 0.178 197 G C -2.120 172.814 174.900 0.056 0.000 1.461 197 G CA 0.516 45.621 45.100 0.007 0.000 0.675 197 G HN -0.433 7.713 8.290 -0.049 0.114 0.659 198 P HA -0.223 nan 4.420 nan 0.000 0.215 198 P C 1.000 178.504 177.300 0.341 0.000 1.157 198 P CA 3.111 66.354 63.100 0.237 0.000 0.874 198 P CB -0.170 31.743 31.700 0.355 0.000 0.790 199 A N -3.597 119.365 122.820 0.238 0.000 1.855 199 A HA -0.066 nan 4.320 nan 0.000 0.215 199 A C -1.043 176.690 177.584 0.248 0.000 1.191 199 A CA 4.668 56.902 52.037 0.329 0.000 0.613 199 A CB -2.643 16.516 19.000 0.265 0.000 0.829 199 A HN -0.159 8.004 8.150 0.022 0.000 0.442 200 P HA -0.269 nan 4.420 nan 0.000 0.215 200 P C 1.641 178.989 177.300 0.080 0.000 1.153 200 P CA 2.753 65.882 63.100 0.048 0.000 0.853 200 P CB -0.579 31.108 31.700 -0.021 0.000 0.788 201 E N -0.709 119.555 120.200 0.106 0.000 2.070 201 E HA -0.392 nan 4.350 nan 0.000 0.197 201 E C 2.112 178.804 176.600 0.153 0.000 1.004 201 E CA 3.167 59.630 56.400 0.103 0.000 0.805 201 E CB -0.171 29.599 29.700 0.115 0.000 0.744 201 E HN -0.435 7.990 8.360 0.107 0.000 0.451 202 F N 0.513 120.515 119.950 0.087 0.000 2.069 202 F HA -0.400 nan 4.527 nan 0.000 0.298 202 F C 1.620 177.465 175.800 0.075 0.000 1.113 202 F CA 3.616 61.664 58.000 0.080 0.000 1.214 202 F CB 0.170 39.230 39.000 0.099 0.000 0.978 202 F HN 0.052 8.586 8.300 0.390 0.000 0.474 203 L N -1.775 119.572 121.223 0.208 0.000 2.042 203 L HA -0.492 nan 4.340 nan 0.000 0.210 203 L C 2.282 179.188 176.870 0.060 0.000 1.076 203 L CA 3.453 58.350 54.840 0.096 0.000 0.749 203 L CB -0.349 41.776 42.059 0.110 0.000 0.893 203 L HN -0.456 7.981 8.230 0.345 0.000 0.432 204 I N -1.600 119.018 120.570 0.081 0.000 2.315 204 I HA -0.583 nan 4.170 nan 0.000 0.248 204 I C 1.881 178.036 176.117 0.064 0.000 1.117 204 I CA 4.367 65.741 61.300 0.123 0.000 1.404 204 I CB -0.382 37.593 38.000 -0.041 0.000 1.071 204 I HN 0.315 8.565 8.210 0.067 0.000 0.419 205 E N 0.650 120.832 120.200 -0.029 0.000 2.047 205 E HA -0.392 nan 4.350 nan 0.000 0.191 205 E C 2.409 178.929 176.600 -0.134 0.000 0.987 205 E CA 3.630 59.982 56.400 -0.080 0.000 0.799 205 E CB -0.161 29.476 29.700 -0.106 0.000 0.752 205 E HN -0.237 8.093 8.360 -0.030 0.013 0.449 206 K N -1.325 118.930 120.400 -0.242 0.000 2.057 206 K HA -0.203 nan 4.320 nan 0.000 0.206 206 K C 2.617 179.158 176.600 -0.098 0.000 1.050 206 K CA 2.288 58.432 56.287 -0.239 0.000 0.935 206 K CB -0.381 31.902 32.500 -0.362 0.000 0.715 206 K HN -0.165 7.900 8.250 -0.309 0.000 0.439 207 V N -0.247 119.647 119.914 -0.034 0.000 2.343 207 V HA -0.414 nan 4.120 nan 0.000 0.247 207 V C 2.194 178.293 176.094 0.008 0.000 1.051 207 V CA 4.555 66.849 62.300 -0.010 0.000 1.036 207 V CB -0.779 31.049 31.823 0.007 0.000 0.654 207 V HN 0.045 8.225 8.190 -0.017 0.000 0.451 208 R N -1.035 119.492 120.500 0.045 0.000 2.115 208 R HA -0.285 nan 4.340 nan 0.000 0.230 208 R C 2.163 178.460 176.300 -0.006 0.000 1.111 208 R CA 2.884 59.005 56.100 0.036 0.000 0.976 208 R CB -0.279 30.046 30.300 0.042 0.000 0.870 208 R HN 0.025 8.332 8.270 0.062 0.000 0.445 209 A N -0.595 122.205 122.820 -0.034 0.000 1.933 209 A HA -0.160 nan 4.320 nan 0.000 0.218 209 A C 1.541 179.103 177.584 -0.037 0.000 1.175 209 A CA 2.729 54.741 52.037 -0.043 0.000 0.628 209 A CB 0.039 18.997 19.000 -0.069 0.000 0.814 209 A HN -0.042 7.994 8.150 -0.048 0.085 0.444 210 V N -7.923 111.968 119.914 -0.038 0.000 2.825 210 V HA 0.106 nan 4.120 nan 0.000 0.246 210 V C 0.810 176.887 176.094 -0.028 0.000 1.068 210 V CA 0.285 62.565 62.300 -0.034 0.000 1.088 210 V CB 0.829 32.630 31.823 -0.036 0.000 0.733 210 V HN -0.428 7.736 8.190 -0.043 0.000 0.468 211 R N -3.104 117.380 120.500 -0.026 0.000 2.553 211 R HA -0.184 nan 4.340 nan 0.000 0.443 211 R C -0.357 175.916 176.300 -0.046 0.000 0.395 211 R CA 0.264 56.350 56.100 -0.023 0.000 1.402 211 R CB -0.788 29.501 30.300 -0.019 0.000 1.991 211 R HN 0.541 8.698 8.270 -0.026 0.097 0.288 212 G N -1.845 106.904 108.800 -0.084 0.000 3.050 212 G HA2 -0.359 nan 3.960 nan 0.000 0.234 212 G HA3 -0.359 nan 3.960 nan 0.000 0.234 212 G C -1.343 173.493 174.900 -0.106 0.000 1.521 212 G CA -0.326 44.698 45.100 -0.127 0.000 1.090 212 G HN -0.589 7.653 8.290 -0.081 0.000 0.556 213 C N 0.000 119.248 119.300 -0.087 0.000 2.653 213 C HA 0.000 nan 4.460 nan 0.000 0.325 213 C CA 0.000 58.972 59.018 -0.076 0.000 1.963 213 C CB 0.000 27.678 27.740 -0.104 0.000 2.134 213 C HN 0.000 8.184 8.230 -0.077 0.000 0.568