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 1nfi_1_E DATA FIRST_RESID 70 DATA SEQUENCE LTEDGDSFLH LAIIHEEKAL TMEVIRQVKG DLAFLNFQNN LQQTPLHLAV DATA SEQUENCE ITNQPEIAEA LLGAGCDPEL RDFRGNTPLH LACEQGCLAS VGVLTQSCTT DATA SEQUENCE PHLHSILKAT NYNGHTCLHL ASIHGYLGIV ELLVSLGADV NAQEPCNGRT DATA SEQUENCE ALHLAVDLQN PDLVSLLLKC GADVNRVTYQ GYSPYQLTWG RPSTRIQQQL DATA SEQUENCE GQLTLENLQM LPE 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 70 L HA 0.000 nan 4.340 nan 0.000 0.249 70 L C 0.000 176.931 176.870 0.101 0.000 1.165 70 L CA 0.000 54.909 54.840 0.115 0.000 0.813 70 L CB 0.000 42.121 42.059 0.104 0.000 0.961 71 T N 0.481 115.089 114.554 0.091 0.000 3.505 71 T HA 0.239 4.589 4.350 -0.000 0.000 0.308 71 T C 0.064 174.788 174.700 0.041 0.000 0.767 71 T CA 0.215 62.357 62.100 0.069 0.000 1.194 71 T CB 2.084 71.004 68.868 0.087 0.000 0.997 71 T HN 0.362 nan 8.240 nan 0.000 0.504 72 E N 1.808 122.025 120.200 0.029 0.000 3.867 72 E HA -0.296 4.054 4.350 -0.000 0.000 0.227 72 E C -0.078 176.515 176.600 -0.012 0.000 1.216 72 E CA 2.218 58.623 56.400 0.009 0.000 2.109 72 E CB -1.157 28.548 29.700 0.008 0.000 1.809 72 E HN 0.575 nan 8.360 nan 0.000 0.324 73 D N 0.538 120.921 120.400 -0.027 0.000 2.371 73 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 73 D C 1.247 177.496 176.300 -0.085 0.000 1.049 73 D CA 1.316 55.278 54.000 -0.063 0.000 0.907 73 D CB 0.173 40.929 40.800 -0.075 0.000 0.891 73 D HN 0.626 nan 8.370 nan 0.000 0.531 74 G N 1.441 110.215 108.800 -0.044 0.000 2.176 74 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 74 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 74 G C -0.225 174.649 174.900 -0.043 0.000 0.979 74 G CA -0.197 44.885 45.100 -0.031 0.000 0.641 74 G HN 0.308 nan 8.290 nan 0.000 0.530 75 D N 1.466 121.812 120.400 -0.089 0.000 2.425 75 D HA 0.475 5.115 4.640 -0.000 0.000 0.247 75 D C 1.134 177.506 176.300 0.119 0.000 1.147 75 D CA 0.808 54.732 54.000 -0.127 0.000 0.879 75 D CB 1.163 41.949 40.800 -0.023 0.000 1.179 75 D HN 0.541 nan 8.370 nan 0.000 0.456 76 S N 1.838 117.729 115.700 0.320 0.000 2.652 76 S HA 0.174 4.644 4.470 -0.000 0.000 0.267 76 S C 0.955 175.778 174.600 0.371 0.000 1.201 76 S CA -0.726 57.702 58.200 0.381 0.000 0.996 76 S CB 0.402 63.795 63.200 0.322 0.000 1.054 76 S HN 0.455 nan 8.310 nan 0.000 0.561 77 F N 0.303 120.439 119.950 0.309 0.000 2.171 77 F HA 0.000 4.527 4.527 0.000 0.000 0.300 77 F C 1.962 177.899 175.800 0.228 0.000 1.090 77 F CA 1.402 59.548 58.000 0.243 0.000 1.293 77 F CB -0.328 38.806 39.000 0.223 0.000 1.013 77 F HN 0.580 nan 8.300 nan 0.000 0.486 78 L N -0.497 120.927 121.223 0.336 0.000 1.994 78 L HA -0.299 4.041 4.340 -0.000 0.000 0.208 78 L C 2.500 179.342 176.870 -0.046 0.000 1.071 78 L CA 1.967 56.874 54.840 0.112 0.000 0.745 78 L CB -0.741 41.309 42.059 -0.015 0.000 0.892 78 L HN 0.179 nan 8.230 nan 0.000 0.431 79 H N -0.383 118.689 119.070 0.002 0.000 2.289 79 H HA -0.244 4.312 4.556 0.000 0.000 0.296 79 H C 2.195 177.501 175.328 -0.036 0.000 1.091 79 H CA 2.133 58.176 56.048 -0.009 0.000 1.274 79 H CB -0.357 29.415 29.762 0.017 0.000 1.364 79 H HN 0.253 nan 8.280 nan 0.000 0.490 80 L N -0.252 121.020 121.223 0.082 0.000 2.131 80 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 80 L C 2.666 179.546 176.870 0.017 0.000 1.092 80 L CA 0.795 55.664 54.840 0.048 0.000 0.759 80 L CB -0.463 41.603 42.059 0.011 0.000 0.903 80 L HN 0.372 nan 8.230 nan 0.000 0.435 81 A N 0.125 122.850 122.820 -0.157 0.000 1.930 81 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 81 A C 2.188 179.754 177.584 -0.030 0.000 1.175 81 A CA 1.328 53.283 52.037 -0.136 0.000 0.627 81 A CB -0.475 18.419 19.000 -0.176 0.000 0.815 81 A HN 0.365 nan 8.150 nan 0.000 0.443 82 I N -0.525 120.024 120.570 -0.035 0.000 2.406 82 I HA -0.162 4.008 4.170 -0.000 0.000 0.249 82 I C 2.199 178.291 176.117 -0.042 0.000 1.122 82 I CA 0.803 62.085 61.300 -0.029 0.000 1.431 82 I CB -0.262 37.714 38.000 -0.040 0.000 1.087 82 I HN 0.271 nan 8.210 nan 0.000 0.424 83 I N 0.478 121.007 120.570 -0.070 0.000 2.163 83 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 83 I C 1.769 177.710 176.117 -0.294 0.000 1.085 83 I CA 1.778 62.965 61.300 -0.188 0.000 1.347 83 I CB -0.530 37.309 38.000 -0.268 0.000 1.044 83 I HN 0.308 nan 8.210 nan 0.000 0.408 84 H N 0.550 119.599 119.070 -0.035 0.000 2.524 84 H HA 0.105 4.661 4.556 -0.000 0.000 0.280 84 H C 0.060 175.373 175.328 -0.026 0.000 1.018 84 H CA -0.030 56.000 56.048 -0.031 0.000 1.165 84 H CB -0.105 29.633 29.762 -0.040 0.000 1.411 84 H HN 0.204 nan 8.280 nan 0.000 0.569 85 E N 0.555 120.775 120.200 0.034 0.000 2.586 85 E HA -0.202 4.148 4.350 -0.000 0.000 0.259 85 E C -0.736 175.883 176.600 0.033 0.000 1.107 85 E CA 0.123 56.537 56.400 0.022 0.000 0.754 85 E CB -0.825 28.883 29.700 0.014 0.000 1.335 85 E HN 0.534 nan 8.360 nan 0.000 0.411 86 E N 0.904 121.128 120.200 0.040 0.000 1.814 86 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 86 E C 0.840 177.456 176.600 0.027 0.000 1.179 86 E CA 0.164 56.583 56.400 0.032 0.000 0.972 86 E CB 0.591 30.305 29.700 0.023 0.000 1.077 86 E HN 0.283 nan 8.360 nan 0.000 0.417 87 K N 1.292 121.707 120.400 0.024 0.000 1.985 87 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 87 K C 1.954 178.572 176.600 0.031 0.000 1.047 87 K CA 1.416 57.716 56.287 0.022 0.000 0.932 87 K CB -0.045 32.464 32.500 0.016 0.000 0.716 87 K HN 0.310 nan 8.250 nan 0.000 0.439 88 A N 1.772 124.611 122.820 0.032 0.000 1.908 88 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 88 A C 2.162 179.778 177.584 0.053 0.000 1.181 88 A CA 1.424 53.483 52.037 0.037 0.000 0.627 88 A CB -0.672 18.347 19.000 0.032 0.000 0.818 88 A HN 0.288 nan 8.150 nan 0.000 0.445 89 L N -0.090 121.171 121.223 0.063 0.000 2.012 89 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 89 L C 2.364 179.307 176.870 0.121 0.000 1.073 89 L CA 2.996 57.897 54.840 0.101 0.000 0.748 89 L CB -1.344 40.779 42.059 0.106 0.000 0.891 89 L HN 0.367 nan 8.230 nan 0.000 0.431 90 T N -0.123 114.481 114.554 0.083 0.000 2.708 90 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 90 T C 1.971 176.720 174.700 0.081 0.000 1.037 90 T CA 1.866 64.015 62.100 0.080 0.000 1.146 90 T CB -0.221 68.670 68.868 0.038 0.000 0.865 90 T HN 0.243 nan 8.240 nan 0.000 0.435 91 M N 1.023 120.658 119.600 0.059 0.000 2.108 91 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 91 M C 2.359 178.695 176.300 0.060 0.000 1.066 91 M CA 1.514 56.844 55.300 0.050 0.000 1.107 91 M CB -1.192 31.430 32.600 0.037 0.000 1.356 91 M HN 0.200 nan 8.290 nan 0.000 0.406 92 E N 0.467 120.707 120.200 0.068 0.000 2.077 92 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 92 E C 1.969 178.617 176.600 0.080 0.000 0.989 92 E CA 1.262 57.700 56.400 0.065 0.000 0.800 92 E CB -0.272 29.468 29.700 0.066 0.000 0.746 92 E HN 0.279 nan 8.360 nan 0.000 0.452 93 V N 0.887 120.878 119.914 0.128 0.000 2.287 93 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 93 V C 2.453 178.629 176.094 0.137 0.000 1.053 93 V CA 1.984 64.383 62.300 0.164 0.000 1.027 93 V CB -0.546 31.453 31.823 0.292 0.000 0.646 93 V HN 0.310 nan 8.190 nan 0.000 0.447 94 I N -0.453 120.189 120.570 0.121 0.000 2.264 94 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 94 I C 2.823 178.985 176.117 0.074 0.000 1.111 94 I CA 1.449 62.810 61.300 0.101 0.000 1.382 94 I CB -0.531 37.512 38.000 0.071 0.000 1.060 94 I HN 0.240 nan 8.210 nan 0.000 0.418 95 R N 1.356 121.891 120.500 0.058 0.000 2.080 95 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 95 R C 2.117 178.435 176.300 0.030 0.000 1.137 95 R CA 1.881 58.004 56.100 0.038 0.000 0.943 95 R CB -0.547 29.772 30.300 0.032 0.000 0.846 95 R HN 0.473 nan 8.270 nan 0.000 0.431 96 Q N -0.286 119.530 119.800 0.026 0.000 2.170 96 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 96 Q C 0.837 176.833 176.000 -0.008 0.000 0.976 96 Q CA 1.022 56.823 55.803 -0.002 0.000 0.858 96 Q CB 0.169 28.893 28.738 -0.024 0.000 0.907 96 Q HN 0.081 nan 8.270 nan 0.000 0.433 97 V N 2.499 122.431 119.914 0.029 0.000 2.052 97 V HA 0.034 4.154 4.120 -0.000 0.000 0.281 97 V C 0.155 176.281 176.094 0.053 0.000 1.668 97 V CA -0.123 62.203 62.300 0.043 0.000 1.621 97 V CB -0.646 31.270 31.823 0.156 0.000 1.488 97 V HN 0.159 nan 8.190 nan 0.000 0.513 98 K N 2.912 123.328 120.400 0.026 0.000 2.365 98 K HA 0.002 4.322 4.320 -0.000 0.000 0.268 98 K C 1.264 177.887 176.600 0.038 0.000 1.173 98 K CA 0.874 57.178 56.287 0.027 0.000 1.204 98 K CB -0.305 32.203 32.500 0.013 0.000 0.832 98 K HN 0.811 nan 8.250 nan 0.000 0.481 99 G N 4.481 113.308 108.800 0.045 0.000 2.359 99 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.278 99 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.278 99 G C -0.447 174.488 174.900 0.058 0.000 0.872 99 G CA 0.876 46.005 45.100 0.049 0.000 1.185 99 G HN 0.831 nan 8.290 nan 0.000 0.474 100 D N 0.704 121.153 120.400 0.082 0.000 2.464 100 D HA 0.401 5.041 4.640 -0.000 0.000 0.243 100 D C 1.656 178.036 176.300 0.133 0.000 1.104 100 D CA -0.981 53.078 54.000 0.098 0.000 0.883 100 D CB 0.363 41.222 40.800 0.099 0.000 1.050 100 D HN -0.066 nan 8.370 nan 0.000 0.524 101 L N 2.932 124.217 121.223 0.105 0.000 1.989 101 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 101 L C 2.435 179.391 176.870 0.143 0.000 1.071 101 L CA 1.870 56.773 54.840 0.104 0.000 0.749 101 L CB -1.818 40.288 42.059 0.078 0.000 0.890 101 L HN 0.573 nan 8.230 nan 0.000 0.431 102 A N -0.826 122.085 122.820 0.152 0.000 1.985 102 A HA -0.314 4.006 4.320 -0.000 0.000 0.223 102 A C 2.203 179.956 177.584 0.281 0.000 1.189 102 A CA 2.470 54.622 52.037 0.192 0.000 0.658 102 A CB -0.830 18.267 19.000 0.161 0.000 0.820 102 A HN 0.424 nan 8.150 nan 0.000 0.464 103 F N -1.173 118.838 119.950 0.101 0.000 2.559 103 F HA 0.295 4.822 4.527 0.000 0.000 0.286 103 F C 1.727 177.616 175.800 0.149 0.000 1.108 103 F CA 0.288 58.353 58.000 0.109 0.000 1.436 103 F CB 0.086 39.108 39.000 0.037 0.000 1.130 103 F HN 0.073 nan 8.300 nan 0.000 0.584 104 L N 0.043 121.350 121.223 0.139 0.000 2.291 104 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 104 L C 0.791 177.670 176.870 0.014 0.000 1.120 104 L CA 0.725 55.592 54.840 0.046 0.000 0.799 104 L CB -0.391 41.715 42.059 0.077 0.000 0.925 104 L HN 0.092 nan 8.230 nan 0.000 0.446 105 N N -0.554 118.185 118.700 0.064 0.000 2.238 105 N HA 0.057 4.797 4.740 -0.000 0.000 0.222 105 N C -0.173 175.389 175.510 0.086 0.000 1.133 105 N CA -0.148 52.940 53.050 0.062 0.000 0.854 105 N CB 0.433 38.958 38.487 0.064 0.000 1.041 105 N HN 0.036 nan 8.380 nan 0.000 0.510 106 F N 2.636 122.552 119.950 -0.056 0.000 2.541 106 F HA 0.088 4.615 4.527 -0.000 0.000 0.378 106 F C 0.571 176.441 175.800 0.116 0.000 1.068 106 F CA -0.165 57.830 58.000 -0.008 0.000 1.199 106 F CB 0.417 39.339 39.000 -0.131 0.000 1.091 106 F HN -0.055 nan 8.300 nan 0.000 0.555 107 Q N 4.658 124.038 119.800 -0.700 0.000 2.245 107 Q HA 0.268 4.608 4.340 -0.000 0.000 0.256 107 Q C -0.264 175.255 176.000 -0.802 0.000 0.942 107 Q CA -1.015 54.492 55.803 -0.495 0.000 0.896 107 Q CB 1.464 30.019 28.738 -0.305 0.000 1.272 107 Q HN 0.778 nan 8.270 nan 0.000 0.442 108 N N 0.071 118.446 118.700 -0.542 0.000 2.514 108 N HA 0.063 4.803 4.740 -0.000 0.000 0.299 108 N C 0.053 175.382 175.510 -0.303 0.000 1.292 108 N CA -0.496 52.258 53.050 -0.494 0.000 0.963 108 N CB 0.199 38.382 38.487 -0.507 0.000 1.124 108 N HN 0.469 nan 8.380 nan 0.000 0.580 109 N N -1.255 117.310 118.700 -0.225 0.000 2.453 109 N HA -0.000 4.740 4.740 -0.000 0.000 0.183 109 N C 0.571 175.967 175.510 -0.190 0.000 1.041 109 N CA 0.437 53.384 53.050 -0.171 0.000 0.900 109 N CB -0.105 38.298 38.487 -0.139 0.000 0.961 109 N HN 0.344 nan 8.380 nan 0.000 0.443 110 L N 0.306 121.399 121.223 -0.218 0.000 2.700 110 L HA 0.133 4.473 4.340 -0.000 0.000 0.234 110 L C 0.343 177.187 176.870 -0.044 0.000 1.156 110 L CA -0.031 54.651 54.840 -0.264 0.000 0.946 110 L CB 0.307 42.170 42.059 -0.326 0.000 1.216 110 L HN 0.037 nan 8.230 nan 0.000 0.493 111 Q N 0.747 120.479 119.800 -0.114 0.000 2.481 111 Q HA -0.233 4.107 4.340 -0.000 0.000 0.258 111 Q C -0.134 175.719 176.000 -0.246 0.000 0.961 111 Q CA 0.928 56.651 55.803 -0.133 0.000 1.121 111 Q CB -1.251 27.466 28.738 -0.034 0.000 1.503 111 Q HN 0.544 nan 8.270 nan 0.000 0.544 112 Q N 0.119 119.775 119.800 -0.241 0.000 2.259 112 Q HA 0.518 4.858 4.340 -0.000 0.000 0.249 112 Q C 0.476 176.445 176.000 -0.051 0.000 0.914 112 Q CA 0.356 55.968 55.803 -0.319 0.000 0.904 112 Q CB 1.273 29.953 28.738 -0.097 0.000 1.213 112 Q HN 0.416 nan 8.270 nan 0.000 0.428 113 T N -2.009 112.631 114.554 0.144 0.000 2.948 113 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 113 T C -2.149 172.619 174.700 0.112 0.000 1.019 113 T CA -2.236 60.003 62.100 0.232 0.000 1.013 113 T CB 1.267 70.283 68.868 0.247 0.000 1.117 113 T HN 0.173 nan 8.240 nan 0.000 0.533 114 P HA -0.041 nan 4.420 nan 0.000 0.216 114 P C 1.766 179.023 177.300 -0.072 0.000 1.150 114 P CA 0.608 63.554 63.100 -0.256 0.000 0.843 114 P CB 0.028 31.547 31.700 -0.302 0.000 0.787 115 L N -1.604 119.598 121.223 -0.035 0.000 1.989 115 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 115 L C 2.342 179.185 176.870 -0.045 0.000 1.071 115 L CA 1.966 56.770 54.840 -0.059 0.000 0.749 115 L CB -0.741 41.253 42.059 -0.108 0.000 0.890 115 L HN 0.100 nan 8.230 nan 0.000 0.431 116 H N -0.416 118.641 119.070 -0.023 0.000 2.289 116 H HA -0.241 4.315 4.556 -0.000 0.000 0.296 116 H C 2.212 177.538 175.328 -0.002 0.000 1.091 116 H CA 2.139 58.184 56.048 -0.006 0.000 1.274 116 H CB -0.348 29.420 29.762 0.011 0.000 1.364 116 H HN 0.244 nan 8.280 nan 0.000 0.490 117 L N -0.203 121.106 121.223 0.142 0.000 2.042 117 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 117 L C 2.798 179.681 176.870 0.022 0.000 1.076 117 L CA 0.873 55.756 54.840 0.072 0.000 0.749 117 L CB -0.711 41.387 42.059 0.064 0.000 0.893 117 L HN 0.374 nan 8.230 nan 0.000 0.432 118 A N 0.019 122.839 122.820 0.000 0.000 1.873 118 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 118 A C 2.429 180.003 177.584 -0.017 0.000 1.193 118 A CA 2.369 54.396 52.037 -0.017 0.000 0.629 118 A CB -1.117 17.866 19.000 -0.029 0.000 0.826 118 A HN 0.278 nan 8.150 nan 0.000 0.447 119 V N -0.230 119.672 119.914 -0.018 0.000 2.548 119 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 119 V C 2.118 178.205 176.094 -0.011 0.000 1.055 119 V CA 1.946 64.232 62.300 -0.023 0.000 1.065 119 V CB -0.461 31.340 31.823 -0.038 0.000 0.681 119 V HN 0.530 nan 8.190 nan 0.000 0.462 120 I N 1.545 122.121 120.570 0.010 0.000 2.315 120 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 120 I C 2.151 178.266 176.117 -0.003 0.000 1.117 120 I CA 1.927 63.236 61.300 0.015 0.000 1.404 120 I CB -0.550 37.474 38.000 0.039 0.000 1.071 120 I HN 0.562 nan 8.210 nan 0.000 0.419 121 T N -2.361 112.188 114.554 -0.009 0.000 3.278 121 T HA 0.175 4.525 4.350 -0.000 0.000 0.251 121 T C 0.338 175.025 174.700 -0.022 0.000 1.039 121 T CA -0.446 61.643 62.100 -0.019 0.000 0.935 121 T CB -0.866 67.987 68.868 -0.025 0.000 1.034 121 T HN 0.289 nan 8.240 nan 0.000 0.575 122 N N 2.333 121.018 118.700 -0.025 0.000 2.669 122 N HA -0.163 4.577 4.740 -0.000 0.000 0.266 122 N C -0.734 174.760 175.510 -0.026 0.000 1.024 122 N CA 0.593 53.624 53.050 -0.030 0.000 0.766 122 N CB -0.983 37.483 38.487 -0.035 0.000 0.898 122 N HN 0.712 nan 8.380 nan 0.000 0.548 123 Q N -1.043 118.742 119.800 -0.024 0.000 3.064 123 Q HA 0.185 4.525 4.340 -0.000 0.000 0.258 123 Q C -2.007 173.980 176.000 -0.021 0.000 0.972 123 Q CA -1.654 54.137 55.803 -0.020 0.000 0.761 123 Q CB 1.540 30.268 28.738 -0.016 0.000 1.281 123 Q HN 0.191 nan 8.270 nan 0.000 0.455 124 P HA -0.310 nan 4.420 nan 0.000 0.215 124 P C 1.465 178.753 177.300 -0.019 0.000 1.163 124 P CA 1.586 64.671 63.100 -0.024 0.000 0.894 124 P CB 0.271 31.956 31.700 -0.025 0.000 0.791 125 E N 0.427 120.619 120.200 -0.014 0.000 2.085 125 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 125 E C 1.983 178.579 176.600 -0.007 0.000 0.994 125 E CA 1.606 58.001 56.400 -0.008 0.000 0.801 125 E CB -1.512 28.185 29.700 -0.005 0.000 0.743 125 E HN 0.296 nan 8.360 nan 0.000 0.453 126 I N 1.409 121.974 120.570 -0.008 0.000 2.361 126 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 126 I C 2.708 178.817 176.117 -0.013 0.000 1.133 126 I CA 1.095 62.391 61.300 -0.007 0.000 1.413 126 I CB -0.397 37.598 38.000 -0.009 0.000 1.073 126 I HN 0.158 nan 8.210 nan 0.000 0.424 127 A N 0.434 123.242 122.820 -0.020 0.000 1.897 127 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 127 A C 2.313 179.884 177.584 -0.021 0.000 1.181 127 A CA 1.510 53.530 52.037 -0.027 0.000 0.620 127 A CB -0.564 18.415 19.000 -0.035 0.000 0.821 127 A HN 0.446 nan 8.150 nan 0.000 0.443 128 E N 0.011 120.202 120.200 -0.016 0.000 2.118 128 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 128 E C 2.050 178.648 176.600 -0.004 0.000 0.992 128 E CA 1.174 57.568 56.400 -0.010 0.000 0.804 128 E CB -0.231 29.464 29.700 -0.008 0.000 0.741 128 E HN 0.553 nan 8.360 nan 0.000 0.458 129 A N 0.968 123.787 122.820 -0.001 0.000 1.841 129 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 129 A C 2.210 179.798 177.584 0.008 0.000 1.195 129 A CA 1.136 53.177 52.037 0.006 0.000 0.611 129 A CB -0.818 18.188 19.000 0.011 0.000 0.835 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 L N -0.458 120.765 121.223 0.001 0.000 2.051 130 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 130 L C 2.625 179.494 176.870 -0.001 0.000 1.076 130 L CA 1.371 56.211 54.840 -0.000 0.000 0.758 130 L CB -0.632 41.416 42.059 -0.019 0.000 0.890 130 L HN 0.400 nan 8.230 nan 0.000 0.433 131 L N -0.831 120.388 121.223 -0.007 0.000 2.056 131 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 131 L C 2.711 179.585 176.870 0.006 0.000 1.078 131 L CA 1.357 56.194 54.840 -0.006 0.000 0.749 131 L CB -1.151 40.902 42.059 -0.010 0.000 0.901 131 L HN 0.325 nan 8.230 nan 0.000 0.433 132 G N -0.217 108.588 108.800 0.008 0.000 2.446 132 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 132 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 132 G C 1.614 176.526 174.900 0.019 0.000 1.168 132 G CA 0.745 45.853 45.100 0.013 0.000 0.771 132 G HN 0.474 nan 8.290 nan 0.000 0.551 133 A N -0.125 122.708 122.820 0.022 0.000 2.259 133 A HA 0.391 4.711 4.320 -0.000 0.000 0.212 133 A C 2.018 179.621 177.584 0.032 0.000 1.178 133 A CA 1.499 53.555 52.037 0.031 0.000 0.734 133 A CB -0.722 18.302 19.000 0.040 0.000 0.774 133 A HN 1.792 nan 8.150 nan 0.000 0.481 134 G N -1.382 107.432 108.800 0.024 0.000 2.142 134 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.225 134 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.225 134 G C 0.562 175.474 174.900 0.020 0.000 1.015 134 G CA 0.469 45.584 45.100 0.024 0.000 0.716 134 G HN 1.607 nan 8.290 nan 0.000 0.508 135 C N -0.906 118.402 119.300 0.012 0.000 2.713 135 C HA 0.645 5.105 4.460 -0.000 0.000 0.330 135 C C 0.728 175.708 174.990 -0.016 0.000 1.416 135 C CA -0.602 58.419 59.018 0.005 0.000 2.351 135 C CB 1.069 28.806 27.740 -0.004 0.000 2.388 135 C HN 0.495 nan 8.230 nan 0.000 0.729 136 D N 1.062 121.448 120.400 -0.023 0.000 2.359 136 D HA 0.374 5.014 4.640 -0.000 0.000 0.230 136 D C -1.653 174.602 176.300 -0.076 0.000 1.118 136 D CA -1.781 52.185 54.000 -0.056 0.000 0.844 136 D CB 1.334 42.111 40.800 -0.039 0.000 1.059 136 D HN 0.359 nan 8.370 nan 0.000 0.493 137 P HA 0.010 nan 4.420 nan 0.000 0.226 137 P C 0.449 177.691 177.300 -0.097 0.000 1.153 137 P CA 0.679 63.718 63.100 -0.101 0.000 0.777 137 P CB 0.420 32.071 31.700 -0.080 0.000 0.794 138 E N -0.875 119.264 120.200 -0.102 0.000 2.479 138 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 138 E C 0.248 176.836 176.600 -0.020 0.000 1.049 138 E CA -0.176 56.188 56.400 -0.061 0.000 0.870 138 E CB -0.000 29.651 29.700 -0.082 0.000 0.944 138 E HN 0.316 nan 8.360 nan 0.000 0.492 139 L N 2.241 123.467 121.223 0.005 0.000 2.455 139 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 139 L C 0.557 177.514 176.870 0.146 0.000 1.174 139 L CA 0.212 55.095 54.840 0.071 0.000 0.869 139 L CB 0.347 42.468 42.059 0.103 0.000 1.130 139 L HN -0.117 nan 8.230 nan 0.000 0.474 140 R N 1.534 122.072 120.500 0.064 0.000 2.368 140 R HA 0.255 4.595 4.340 -0.000 0.000 0.302 140 R C -0.589 175.652 176.300 -0.100 0.000 1.002 140 R CA -0.923 55.173 56.100 -0.007 0.000 0.929 140 R CB 1.104 31.337 30.300 -0.112 0.000 1.073 140 R HN 0.617 nan 8.270 nan 0.000 0.464 141 D N 1.631 121.910 120.400 -0.201 0.000 2.414 141 D HA -0.076 4.564 4.640 -0.000 0.000 0.259 141 D C 0.930 177.111 176.300 -0.199 0.000 1.269 141 D CA -0.590 53.230 54.000 -0.300 0.000 1.028 141 D CB 0.171 40.774 40.800 -0.329 0.000 1.093 141 D HN 0.502 nan 8.370 nan 0.000 0.545 142 F N -1.648 118.199 119.950 -0.172 0.000 2.449 142 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 142 F C 1.515 177.277 175.800 -0.063 0.000 1.092 142 F CA 0.564 58.524 58.000 -0.067 0.000 1.446 142 F CB -0.386 38.582 39.000 -0.054 0.000 1.084 142 F HN 0.101 nan 8.300 nan 0.000 0.567 143 R N 0.305 120.214 120.500 -0.985 0.000 2.432 143 R HA 0.299 4.639 4.340 -0.000 0.000 0.260 143 R C 1.415 177.074 176.300 -1.069 0.000 0.935 143 R CA 0.373 55.939 56.100 -0.890 0.000 1.080 143 R CB 0.231 29.996 30.300 -0.892 0.000 1.155 143 R HN 0.511 nan 8.270 nan 0.000 0.531 144 G N 1.286 109.288 108.800 -1.329 0.000 2.143 144 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 144 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 144 G C -0.294 174.144 174.900 -0.771 0.000 0.981 144 G CA -0.275 43.904 45.100 -1.535 0.000 0.665 144 G HN 0.265 nan 8.290 nan 0.000 0.528 145 N N 1.306 119.666 118.700 -0.567 0.000 2.499 145 N HA 0.485 5.225 4.740 -0.000 0.000 0.281 145 N C 0.709 176.108 175.510 -0.184 0.000 1.098 145 N CA 0.690 53.466 53.050 -0.457 0.000 0.979 145 N CB 1.368 39.724 38.487 -0.217 0.000 1.121 145 N HN 0.551 nan 8.380 nan 0.000 0.466 146 T N -1.264 113.160 114.554 -0.217 0.000 2.918 146 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 146 T C -1.808 172.866 174.700 -0.043 0.000 1.001 146 T CA -1.741 60.347 62.100 -0.021 0.000 1.041 146 T CB 1.796 70.717 68.868 0.088 0.000 1.028 146 T HN 0.102 nan 8.240 nan 0.000 0.511 147 P HA -0.116 nan 4.420 nan 0.000 0.217 147 P C 1.622 178.884 177.300 -0.063 0.000 1.151 147 P CA 0.435 63.384 63.100 -0.252 0.000 0.849 147 P CB -0.032 31.463 31.700 -0.341 0.000 0.787 148 L N -1.197 120.012 121.223 -0.024 0.000 2.012 148 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 148 L C 2.093 178.964 176.870 0.003 0.000 1.073 148 L CA 2.074 56.903 54.840 -0.019 0.000 0.748 148 L CB -1.498 40.540 42.059 -0.034 0.000 0.891 148 L HN 0.028 nan 8.230 nan 0.000 0.431 149 H N -0.687 118.361 119.070 -0.038 0.000 2.289 149 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 149 H C 2.216 177.541 175.328 -0.004 0.000 1.091 149 H CA 2.469 58.510 56.048 -0.013 0.000 1.274 149 H CB -0.473 29.278 29.762 -0.018 0.000 1.364 149 H HN 0.294 nan 8.280 nan 0.000 0.490 150 L N -0.415 120.884 121.223 0.127 0.000 2.042 150 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 150 L C 2.757 179.641 176.870 0.024 0.000 1.076 150 L CA 0.970 55.849 54.840 0.066 0.000 0.749 150 L CB -0.661 41.433 42.059 0.059 0.000 0.893 150 L HN 0.361 nan 8.230 nan 0.000 0.432 151 A N -0.618 122.204 122.820 0.003 0.000 1.908 151 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 151 A C 2.357 179.927 177.584 -0.023 0.000 1.181 151 A CA 2.025 54.046 52.037 -0.027 0.000 0.627 151 A CB -1.086 17.891 19.000 -0.038 0.000 0.818 151 A HN 0.574 nan 8.150 nan 0.000 0.445 152 C N -1.013 118.290 119.300 0.005 0.000 2.467 152 C HA 0.035 4.495 4.460 -0.000 0.000 0.279 152 C C 2.551 177.623 174.990 0.136 0.000 1.347 152 C CA 0.868 59.918 59.018 0.053 0.000 1.748 152 C CB -1.079 26.675 27.740 0.023 0.000 1.977 152 C HN 0.802 nan 8.230 nan 0.000 0.501 153 E N 0.819 121.067 120.200 0.080 0.000 2.152 153 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 153 E C 1.937 178.493 176.600 -0.073 0.000 0.983 153 E CA 0.989 57.407 56.400 0.030 0.000 0.818 153 E CB -0.061 29.674 29.700 0.057 0.000 0.758 153 E HN 0.671 nan 8.360 nan 0.000 0.467 154 Q N -1.047 118.739 119.800 -0.024 0.000 2.424 154 Q HA 0.117 4.457 4.340 -0.000 0.000 0.204 154 Q C 1.059 176.928 176.000 -0.218 0.000 0.933 154 Q CA 0.465 56.223 55.803 -0.076 0.000 0.929 154 Q CB 0.851 29.548 28.738 -0.068 0.000 1.037 154 Q HN 0.473 nan 8.270 nan 0.000 0.511 155 G N 0.920 109.511 108.800 -0.349 0.000 2.162 155 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 155 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 155 G C 0.131 174.730 174.900 -0.503 0.000 0.976 155 G CA 0.141 44.634 45.100 -1.012 0.000 0.655 155 G HN 0.446 nan 8.290 nan 0.000 0.533 156 C N 1.274 120.414 119.300 -0.266 0.000 2.610 156 C HA 0.531 4.991 4.460 -0.000 0.000 0.382 156 C C 2.125 177.030 174.990 -0.142 0.000 1.287 156 C CA 0.019 58.931 59.018 -0.176 0.000 1.640 156 C CB -0.710 26.962 27.740 -0.113 0.000 2.335 156 C HN 0.549 nan 8.230 nan 0.000 0.577 157 L N 6.280 127.420 121.223 -0.138 0.000 2.291 157 L HA 0.133 4.473 4.340 -0.000 0.000 0.214 157 L C 2.292 179.122 176.870 -0.066 0.000 1.120 157 L CA 2.215 56.997 54.840 -0.097 0.000 0.799 157 L CB -0.525 41.480 42.059 -0.091 0.000 0.925 157 L HN 0.814 nan 8.230 nan 0.000 0.446 158 A N -1.674 121.108 122.820 -0.064 0.000 1.854 158 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 158 A C 2.370 179.927 177.584 -0.044 0.000 1.192 158 A CA 1.606 53.614 52.037 -0.047 0.000 0.611 158 A CB -0.888 18.086 19.000 -0.043 0.000 0.832 158 A HN 0.408 nan 8.150 nan 0.000 0.442 159 S N -0.204 115.466 115.700 -0.051 0.000 2.374 159 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 159 S C 1.918 176.491 174.600 -0.044 0.000 1.037 159 S CA 1.591 59.763 58.200 -0.047 0.000 1.024 159 S CB -0.592 62.577 63.200 -0.051 0.000 0.861 159 S HN 0.335 nan 8.310 nan 0.000 0.456 160 V N 1.551 121.436 119.914 -0.049 0.000 2.287 160 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 160 V C 2.623 178.697 176.094 -0.033 0.000 1.053 160 V CA 2.054 64.329 62.300 -0.042 0.000 1.027 160 V CB -1.591 30.206 31.823 -0.044 0.000 0.646 160 V HN 0.598 nan 8.190 nan 0.000 0.447 161 G N -0.364 108.416 108.800 -0.032 0.000 2.459 161 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 161 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 161 G C 1.699 176.586 174.900 -0.021 0.000 1.183 161 G CA 1.283 46.368 45.100 -0.024 0.000 0.776 161 G HN 0.369 nan 8.290 nan 0.000 0.552 162 V N 1.039 120.939 119.914 -0.023 0.000 2.332 162 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 162 V C 2.842 178.924 176.094 -0.020 0.000 1.055 162 V CA 1.540 63.828 62.300 -0.020 0.000 1.038 162 V CB -0.389 31.420 31.823 -0.023 0.000 0.651 162 V HN 0.352 nan 8.190 nan 0.000 0.450 163 L N 0.357 121.564 121.223 -0.027 0.000 2.465 163 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 163 L C 2.257 179.117 176.870 -0.017 0.000 1.145 163 L CA 1.615 56.438 54.840 -0.027 0.000 0.834 163 L CB -0.671 41.364 42.059 -0.039 0.000 0.944 163 L HN 0.616 nan 8.230 nan 0.000 0.451 164 T N -6.167 108.379 114.554 -0.013 0.000 2.964 164 T HA 0.050 4.400 4.350 -0.000 0.000 0.249 164 T C 1.647 176.348 174.700 0.001 0.000 1.000 164 T CA -0.238 61.859 62.100 -0.005 0.000 0.992 164 T CB 0.234 69.096 68.868 -0.010 0.000 1.087 164 T HN 0.190 nan 8.240 nan 0.000 0.489 165 Q N 1.428 121.226 119.800 -0.003 0.000 2.062 165 Q HA 0.067 4.407 4.340 -0.000 0.000 0.196 165 Q C 2.490 178.493 176.000 0.005 0.000 0.967 165 Q CA 1.436 57.239 55.803 0.000 0.000 0.832 165 Q CB -0.135 28.601 28.738 -0.004 0.000 0.899 165 Q HN 0.462 nan 8.270 nan 0.000 0.442 166 S N 1.218 116.920 115.700 0.003 0.000 2.436 166 S HA -0.172 4.298 4.470 -0.000 0.000 0.215 166 S C 1.647 176.257 174.600 0.018 0.000 1.047 166 S CA 1.301 59.506 58.200 0.008 0.000 1.086 166 S CB -0.607 62.595 63.200 0.003 0.000 1.072 166 S HN 0.707 nan 8.310 nan 0.000 0.411 167 C N 3.893 123.207 119.300 0.023 0.000 3.727 167 C HA 0.287 4.747 4.460 -0.000 0.000 0.567 167 C C 1.492 176.513 174.990 0.051 0.000 1.054 167 C CA -0.638 58.407 59.018 0.046 0.000 1.087 167 C CB -2.559 25.214 27.740 0.056 0.000 1.365 167 C HN 0.455 nan 8.230 nan 0.000 0.635 168 T N 1.750 116.326 114.554 0.035 0.000 3.139 168 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 168 T C 1.216 175.934 174.700 0.031 0.000 1.164 168 T CA 1.394 63.511 62.100 0.028 0.000 1.075 168 T CB -0.636 68.242 68.868 0.016 0.000 0.904 168 T HN 0.984 nan 8.240 nan 0.000 0.540 169 T N 1.141 115.724 114.554 0.048 0.000 2.855 169 T HA 0.046 4.396 4.350 -0.000 0.000 0.322 169 T C -1.424 173.283 174.700 0.011 0.000 1.088 169 T CA -1.249 60.868 62.100 0.027 0.000 1.104 169 T CB 0.550 69.469 68.868 0.084 0.000 0.996 169 T HN 0.016 nan 8.240 nan 0.000 0.549 170 P HA -0.072 nan 4.420 nan 0.000 0.242 170 P C 0.860 178.158 177.300 -0.002 0.000 1.198 170 P CA 0.586 63.663 63.100 -0.038 0.000 0.756 170 P CB -0.128 31.518 31.700 -0.090 0.000 0.911 171 H N -0.627 118.475 119.070 0.054 0.000 2.495 171 H HA -0.009 4.547 4.556 -0.000 0.000 0.287 171 H C 1.883 177.240 175.328 0.048 0.000 1.033 171 H CA 0.520 56.598 56.048 0.050 0.000 1.307 171 H CB -0.468 29.313 29.762 0.032 0.000 1.401 171 H HN 0.117 nan 8.280 nan 0.000 0.555 172 L N 0.570 121.889 121.223 0.160 0.000 1.989 172 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 172 L C 2.516 179.441 176.870 0.093 0.000 1.071 172 L CA 2.048 56.947 54.840 0.099 0.000 0.749 172 L CB -0.925 41.179 42.059 0.074 0.000 0.890 172 L HN 0.232 nan 8.230 nan 0.000 0.431 173 H N -1.105 117.981 119.070 0.027 0.000 2.394 173 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 173 H C 2.141 177.488 175.328 0.032 0.000 1.113 173 H CA 2.082 58.140 56.048 0.017 0.000 1.277 173 H CB -0.095 29.670 29.762 0.006 0.000 1.370 173 H HN 0.462 nan 8.280 nan 0.000 0.506 174 S N -0.273 115.440 115.700 0.021 0.000 2.357 174 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 174 S C 2.359 176.950 174.600 -0.015 0.000 1.031 174 S CA 1.203 59.398 58.200 -0.009 0.000 0.982 174 S CB -0.168 63.106 63.200 0.122 0.000 0.853 174 S HN 0.395 nan 8.310 nan 0.000 0.458 175 I N 1.814 122.400 120.570 0.026 0.000 2.142 175 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 175 I C 2.040 178.139 176.117 -0.031 0.000 1.078 175 I CA 1.209 62.530 61.300 0.034 0.000 1.343 175 I CB -0.510 37.510 38.000 0.033 0.000 1.046 175 I HN 0.212 nan 8.210 nan 0.000 0.405 176 L N 0.356 121.533 121.223 -0.076 0.000 2.263 176 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 176 L C 2.403 179.185 176.870 -0.146 0.000 1.111 176 L CA 1.369 56.137 54.840 -0.121 0.000 0.773 176 L CB -0.553 41.450 42.059 -0.092 0.000 0.906 176 L HN 0.263 nan 8.230 nan 0.000 0.439 177 K N -0.083 120.222 120.400 -0.159 0.000 2.284 177 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 177 K C 0.896 177.465 176.600 -0.050 0.000 1.048 177 K CA 0.193 56.387 56.287 -0.155 0.000 0.987 177 K CB 0.296 32.641 32.500 -0.259 0.000 0.800 177 K HN 0.209 nan 8.250 nan 0.000 0.486 178 A N 1.466 124.295 122.820 0.015 0.000 2.425 178 A HA 0.203 4.522 4.320 -0.000 0.000 0.249 178 A C 0.146 177.847 177.584 0.194 0.000 1.084 178 A CA -0.194 51.902 52.037 0.098 0.000 0.781 178 A CB 0.261 19.336 19.000 0.125 0.000 1.019 178 A HN 0.321 nan 8.150 nan 0.000 0.490 179 T N 0.168 114.816 114.554 0.156 0.000 2.940 179 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 179 T C 0.035 174.788 174.700 0.089 0.000 1.033 179 T CA -0.759 61.457 62.100 0.193 0.000 1.033 179 T CB 1.112 70.070 68.868 0.150 0.000 1.079 179 T HN 0.801 nan 8.240 nan 0.000 0.496 180 N N -0.248 118.470 118.700 0.031 0.000 2.495 180 N HA 0.186 4.926 4.740 -0.000 0.000 0.294 180 N C 0.238 175.748 175.510 0.000 0.000 1.276 180 N CA -1.000 51.944 53.050 -0.177 0.000 0.973 180 N CB -0.319 37.993 38.487 -0.292 0.000 1.143 180 N HN 0.511 nan 8.380 nan 0.000 0.589 181 Y N -1.528 118.695 120.300 -0.128 0.000 2.716 181 Y HA 0.033 4.583 4.550 -0.000 0.000 0.302 181 Y C 0.337 176.154 175.900 -0.138 0.000 1.160 181 Y CA 0.204 58.236 58.100 -0.114 0.000 1.362 181 Y CB -1.464 36.928 38.460 -0.113 0.000 0.988 181 Y HN 0.557 nan 8.280 nan 0.000 0.546 182 N N -1.074 117.574 118.700 -0.087 0.000 2.177 182 N HA 0.275 5.015 4.740 -0.000 0.000 0.218 182 N C 0.805 176.055 175.510 -0.434 0.000 1.182 182 N CA 0.453 53.342 53.050 -0.269 0.000 0.882 182 N CB 0.776 39.030 38.487 -0.387 0.000 1.052 182 N HN 0.158 nan 8.380 nan 0.000 0.519 183 G N 1.222 109.917 108.800 -0.176 0.000 2.324 183 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 183 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 183 G C -0.856 174.117 174.900 0.122 0.000 1.079 183 G CA -0.083 44.999 45.100 -0.030 0.000 1.026 183 G HN 0.584 nan 8.290 nan 0.000 0.506 184 H N -0.269 118.902 119.070 0.167 0.000 2.667 184 H HA 0.589 5.145 4.556 -0.000 0.000 0.353 184 H C 0.706 176.161 175.328 0.213 0.000 1.072 184 H CA -0.484 55.707 56.048 0.238 0.000 1.214 184 H CB 1.752 31.620 29.762 0.177 0.000 1.600 184 H HN 0.412 nan 8.280 nan 0.000 0.527 185 T N -1.337 113.339 114.554 0.203 0.000 2.849 185 T HA 0.107 4.457 4.350 -0.000 0.000 0.276 185 T C 1.446 176.062 174.700 -0.141 0.000 0.971 185 T CA -0.763 61.310 62.100 -0.044 0.000 0.949 185 T CB 0.872 69.582 68.868 -0.263 0.000 1.093 185 T HN 0.685 nan 8.240 nan 0.000 0.545 186 C N 0.001 119.092 119.300 -0.349 0.000 2.413 186 C HA -0.042 4.418 4.460 -0.000 0.000 0.276 186 C C 2.741 177.659 174.990 -0.120 0.000 1.236 186 C CA 0.681 59.520 59.018 -0.298 0.000 1.735 186 C CB -1.709 25.843 27.740 -0.312 0.000 2.031 186 C HN 0.891 nan 8.230 nan 0.000 0.474 187 L N 0.360 121.507 121.223 -0.126 0.000 2.013 187 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 187 L C 2.430 179.313 176.870 0.023 0.000 1.073 187 L CA 2.031 56.835 54.840 -0.060 0.000 0.753 187 L CB -1.080 40.925 42.059 -0.090 0.000 0.890 187 L HN 0.493 nan 8.230 nan 0.000 0.432 188 H N -1.200 117.830 119.070 -0.067 0.000 2.319 188 H HA -0.167 4.389 4.556 0.000 0.000 0.299 188 H C 2.244 177.472 175.328 -0.166 0.000 1.092 188 H CA 1.480 57.456 56.048 -0.120 0.000 1.302 188 H CB -0.074 29.616 29.762 -0.120 0.000 1.373 188 H HN 0.340 nan 8.280 nan 0.000 0.497 189 L N 0.093 121.337 121.223 0.035 0.000 2.093 189 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 189 L C 2.907 179.831 176.870 0.091 0.000 1.085 189 L CA 0.707 55.576 54.840 0.049 0.000 0.755 189 L CB -0.411 41.714 42.059 0.111 0.000 0.904 189 L HN 0.321 nan 8.230 nan 0.000 0.435 190 A N -0.450 122.411 122.820 0.069 0.000 1.902 190 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 190 A C 2.497 180.068 177.584 -0.022 0.000 1.181 190 A CA 2.046 54.137 52.037 0.090 0.000 0.623 190 A CB -0.538 18.523 19.000 0.102 0.000 0.818 190 A HN 0.384 nan 8.150 nan 0.000 0.443 191 S N -0.147 115.537 115.700 -0.027 0.000 2.383 191 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 191 S C 1.767 176.275 174.600 -0.153 0.000 1.026 191 S CA 1.234 59.394 58.200 -0.068 0.000 0.981 191 S CB -0.457 62.727 63.200 -0.027 0.000 0.818 191 S HN 0.534 nan 8.310 nan 0.000 0.472 192 I N 0.528 120.981 120.570 -0.196 0.000 2.208 192 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 192 I C 1.060 176.899 176.117 -0.463 0.000 1.097 192 I CA 1.119 62.224 61.300 -0.325 0.000 1.363 192 I CB -0.301 37.469 38.000 -0.383 0.000 1.051 192 I HN 0.291 nan 8.210 nan 0.000 0.413 193 H N -0.992 117.850 119.070 -0.380 0.000 2.490 193 H HA 0.307 4.863 4.556 0.000 0.000 0.354 193 H C 1.134 176.119 175.328 -0.572 0.000 1.365 193 H CA 0.064 55.767 56.048 -0.575 0.000 1.413 193 H CB 0.384 29.524 29.762 -1.037 0.000 1.631 193 H HN -0.020 nan 8.280 nan 0.000 0.607 194 G N -0.401 108.156 108.800 -0.405 0.000 3.314 194 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.238 194 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.238 194 G C -0.550 174.341 174.900 -0.015 0.000 1.184 194 G CA -0.208 44.792 45.100 -0.168 0.000 0.806 194 G HN 0.383 nan 8.290 nan 0.000 0.536 195 Y N 1.773 122.099 120.300 0.042 0.000 2.666 195 Y HA 0.074 4.624 4.550 0.000 0.000 0.337 195 Y C 1.742 177.646 175.900 0.007 0.000 1.188 195 Y CA -1.144 56.967 58.100 0.018 0.000 1.952 195 Y CB -0.870 37.597 38.460 0.012 0.000 1.950 195 Y HN 0.103 nan 8.280 nan 0.000 0.411 196 L N 0.210 121.511 121.223 0.130 0.000 2.131 196 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 196 L C 2.392 179.298 176.870 0.060 0.000 1.092 196 L CA 1.331 56.212 54.840 0.068 0.000 0.759 196 L CB -0.704 41.381 42.059 0.043 0.000 0.903 196 L HN 0.669 nan 8.230 nan 0.000 0.435 197 G N 0.452 109.291 108.800 0.066 0.000 2.402 197 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 197 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 197 G C 1.610 176.530 174.900 0.033 0.000 1.162 197 G CA 0.428 45.550 45.100 0.036 0.000 0.777 197 G HN 0.270 nan 8.290 nan 0.000 0.539 198 I N 0.349 120.953 120.570 0.058 0.000 2.353 198 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 198 I C 2.730 178.872 176.117 0.043 0.000 1.119 198 I CA 0.244 61.572 61.300 0.047 0.000 1.417 198 I CB -0.188 37.860 38.000 0.080 0.000 1.078 198 I HN 0.011 nan 8.210 nan 0.000 0.421 199 V N 1.066 121.015 119.914 0.058 0.000 2.255 199 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 199 V C 2.524 178.628 176.094 0.017 0.000 1.051 199 V CA 2.399 64.719 62.300 0.033 0.000 1.018 199 V CB -0.665 31.178 31.823 0.032 0.000 0.641 199 V HN 0.507 nan 8.190 nan 0.000 0.445 200 E N -0.265 119.945 120.200 0.018 0.000 2.110 200 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 200 E C 2.125 178.728 176.600 0.005 0.000 0.988 200 E CA 1.420 57.825 56.400 0.010 0.000 0.804 200 E CB -0.140 29.566 29.700 0.010 0.000 0.745 200 E HN 0.440 nan 8.360 nan 0.000 0.458 201 L N 0.828 122.054 121.223 0.006 0.000 2.027 201 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 201 L C 2.106 178.974 176.870 -0.003 0.000 1.074 201 L CA 1.581 56.421 54.840 -0.000 0.000 0.745 201 L CB -0.533 41.524 42.059 -0.003 0.000 0.898 201 L HN 0.244 nan 8.230 nan 0.000 0.433 202 L N -1.438 119.781 121.223 -0.006 0.000 2.127 202 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 202 L C 2.388 179.251 176.870 -0.012 0.000 1.089 202 L CA 1.040 55.871 54.840 -0.015 0.000 0.757 202 L CB -0.617 41.426 42.059 -0.026 0.000 0.899 202 L HN 0.173 nan 8.230 nan 0.000 0.434 203 V N -0.521 119.390 119.914 -0.006 0.000 2.379 203 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 203 V C 2.537 178.633 176.094 0.002 0.000 1.044 203 V CA 1.868 64.166 62.300 -0.003 0.000 1.036 203 V CB -0.472 31.351 31.823 -0.000 0.000 0.664 203 V HN 0.615 nan 8.190 nan 0.000 0.453 204 S N -0.386 115.315 115.700 0.002 0.000 2.507 204 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 204 S C 1.663 176.265 174.600 0.004 0.000 0.988 204 S CA 0.839 59.040 58.200 0.003 0.000 0.944 204 S CB -0.264 62.936 63.200 0.001 0.000 0.762 204 S HN 0.357 nan 8.310 nan 0.000 0.526 205 L N 1.064 122.289 121.223 0.004 0.000 2.529 205 L HA 0.428 4.768 4.340 -0.000 0.000 0.223 205 L C 1.779 178.660 176.870 0.019 0.000 1.113 205 L CA 1.060 55.904 54.840 0.008 0.000 0.861 205 L CB -0.250 41.810 42.059 0.002 0.000 1.012 205 L HN 0.598 nan 8.230 nan 0.000 0.461 206 G N -1.851 106.961 108.800 0.021 0.000 2.183 206 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.168 206 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.168 206 G C 0.439 175.365 174.900 0.043 0.000 1.008 206 G CA -0.143 44.982 45.100 0.041 0.000 0.677 206 G HN 0.571 nan 8.290 nan 0.000 0.498 207 A N 0.383 123.207 122.820 0.007 0.000 2.425 207 A HA 0.542 4.862 4.320 -0.000 0.000 0.249 207 A C 0.251 177.826 177.584 -0.014 0.000 1.084 207 A CA 0.574 52.597 52.037 -0.023 0.000 0.781 207 A CB 0.461 19.430 19.000 -0.051 0.000 1.019 207 A HN 0.556 nan 8.150 nan 0.000 0.490 208 D N 2.266 122.653 120.400 -0.022 0.000 2.352 208 D HA 0.208 4.848 4.640 -0.000 0.000 0.245 208 D C 1.315 177.606 176.300 -0.014 0.000 1.224 208 D CA 0.163 54.160 54.000 -0.006 0.000 0.879 208 D CB 0.616 41.419 40.800 0.004 0.000 1.057 208 D HN 0.354 nan 8.370 nan 0.000 0.491 209 V N 2.074 121.988 119.914 -0.001 0.000 2.828 209 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 209 V C 1.062 177.172 176.094 0.026 0.000 1.101 209 V CA 1.252 63.557 62.300 0.008 0.000 1.123 209 V CB -0.610 31.218 31.823 0.009 0.000 0.704 209 V HN 0.486 nan 8.190 nan 0.000 0.493 210 N N 1.083 119.800 118.700 0.029 0.000 2.268 210 N HA 0.369 5.109 4.740 -0.000 0.000 0.204 210 N C 0.767 176.317 175.510 0.067 0.000 1.124 210 N CA 0.689 53.769 53.050 0.050 0.000 0.838 210 N CB 0.555 39.068 38.487 0.043 0.000 0.994 210 N HN 0.638 nan 8.380 nan 0.000 0.489 211 A N 1.075 123.917 122.820 0.035 0.000 2.565 211 A HA 0.007 4.327 4.320 -0.000 0.000 0.237 211 A C 0.430 178.081 177.584 0.113 0.000 1.053 211 A CA 0.340 52.389 52.037 0.020 0.000 0.755 211 A CB 0.236 19.175 19.000 -0.102 0.000 0.980 211 A HN 0.237 nan 8.150 nan 0.000 0.506 212 Q N 1.018 120.894 119.800 0.127 0.000 2.256 212 Q HA 0.280 4.620 4.340 -0.000 0.000 0.257 212 Q C -0.012 176.114 176.000 0.211 0.000 0.936 212 Q CA -0.776 55.129 55.803 0.170 0.000 0.903 212 Q CB 1.762 30.571 28.738 0.117 0.000 1.263 212 Q HN 0.835 nan 8.270 nan 0.000 0.440 213 E N 3.818 124.162 120.200 0.240 0.000 2.373 213 E HA 0.052 4.402 4.350 -0.000 0.000 0.267 213 E C -2.068 174.567 176.600 0.058 0.000 1.032 213 E CA -1.620 54.906 56.400 0.210 0.000 0.889 213 E CB 1.128 30.873 29.700 0.075 0.000 0.984 213 E HN 0.296 nan 8.360 nan 0.000 0.425 214 P HA -0.026 nan 4.420 nan 0.000 0.219 214 P C 1.127 178.520 177.300 0.155 0.000 1.150 214 P CA 0.806 63.995 63.100 0.148 0.000 0.814 214 P CB 0.157 31.932 31.700 0.125 0.000 0.787 215 C N -1.249 118.075 119.300 0.041 0.000 2.440 215 C HA -0.018 4.442 4.460 -0.000 0.000 0.278 215 C C 2.167 177.143 174.990 -0.023 0.000 1.295 215 C CA 1.037 60.078 59.018 0.039 0.000 1.738 215 C CB -1.756 25.979 27.740 -0.009 0.000 1.987 215 C HN 0.387 nan 8.230 nan 0.000 0.492 216 N N -1.763 116.743 118.700 -0.324 0.000 2.067 216 N HA 0.130 4.870 4.740 -0.000 0.000 0.227 216 N C 0.915 175.675 175.510 -1.251 0.000 1.348 216 N CA 0.879 53.602 53.050 -0.545 0.000 0.879 216 N CB 0.715 39.042 38.487 -0.267 0.000 1.109 216 N HN 0.458 nan 8.380 nan 0.000 0.501 217 G N 2.175 110.220 108.800 -1.258 0.000 2.160 217 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 217 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 217 G C -0.188 174.473 174.900 -0.398 0.000 1.022 217 G CA -0.071 44.467 45.100 -0.937 0.000 0.741 217 G HN 0.292 nan 8.290 nan 0.000 0.508 218 R N 0.433 120.737 120.500 -0.327 0.000 2.582 218 R HA 0.538 4.878 4.340 -0.000 0.000 0.271 218 R C 1.044 177.389 176.300 0.076 0.000 1.078 218 R CA 0.517 56.489 56.100 -0.213 0.000 1.127 218 R CB 0.570 30.732 30.300 -0.229 0.000 1.038 218 R HN 0.411 nan 8.270 nan 0.000 0.500 219 T N -1.892 112.888 114.554 0.377 0.000 2.948 219 T HA 0.386 4.736 4.350 -0.000 0.000 0.285 219 T C 1.326 176.121 174.700 0.158 0.000 1.019 219 T CA -0.442 61.820 62.100 0.270 0.000 1.013 219 T CB 1.759 70.743 68.868 0.194 0.000 1.117 219 T HN 0.558 nan 8.240 nan 0.000 0.533 220 A N 0.562 123.488 122.820 0.177 0.000 1.958 220 A HA -0.055 4.265 4.320 -0.000 0.000 0.221 220 A C 2.259 179.849 177.584 0.011 0.000 1.178 220 A CA 1.606 53.698 52.037 0.090 0.000 0.642 220 A CB -1.241 17.831 19.000 0.121 0.000 0.816 220 A HN 0.861 nan 8.150 nan 0.000 0.453 221 L N -1.752 119.464 121.223 -0.013 0.000 2.012 221 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 221 L C 2.603 179.419 176.870 -0.089 0.000 1.073 221 L CA 2.147 56.938 54.840 -0.081 0.000 0.748 221 L CB -0.562 41.406 42.059 -0.152 0.000 0.891 221 L HN 0.591 nan 8.230 nan 0.000 0.431 222 H N -0.621 118.430 119.070 -0.032 0.000 2.290 222 H HA -0.216 4.340 4.556 -0.000 0.000 0.298 222 H C 2.260 177.540 175.328 -0.080 0.000 1.087 222 H CA 1.853 57.872 56.048 -0.048 0.000 1.291 222 H CB -0.200 29.535 29.762 -0.046 0.000 1.369 222 H HN 0.203 nan 8.280 nan 0.000 0.492 223 L N 0.093 121.334 121.223 0.029 0.000 2.081 223 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 223 L C 2.775 179.603 176.870 -0.070 0.000 1.080 223 L CA 0.950 55.749 54.840 -0.068 0.000 0.754 223 L CB -0.621 41.347 42.059 -0.151 0.000 0.893 223 L HN 0.387 nan 8.230 nan 0.000 0.433 224 A N -0.375 122.410 122.820 -0.058 0.000 1.933 224 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 224 A C 2.327 179.870 177.584 -0.068 0.000 1.175 224 A CA 1.798 53.795 52.037 -0.066 0.000 0.628 224 A CB -0.698 18.268 19.000 -0.057 0.000 0.814 224 A HN 0.215 nan 8.150 nan 0.000 0.444 225 V N 0.421 120.298 119.914 -0.062 0.000 2.323 225 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 225 V C 2.373 178.421 176.094 -0.076 0.000 1.041 225 V CA 2.216 64.470 62.300 -0.078 0.000 1.025 225 V CB -0.788 30.988 31.823 -0.079 0.000 0.656 225 V HN 0.648 nan 8.190 nan 0.000 0.451 226 D N 0.396 120.761 120.400 -0.059 0.000 2.158 226 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 226 D C 1.713 177.968 176.300 -0.076 0.000 0.995 226 D CA 1.452 55.414 54.000 -0.063 0.000 0.846 226 D CB -0.169 40.597 40.800 -0.056 0.000 0.941 226 D HN 0.432 nan 8.370 nan 0.000 0.456 227 L N -0.183 120.990 121.223 -0.084 0.000 2.592 227 L HA 0.123 4.463 4.340 -0.000 0.000 0.227 227 L C 0.305 177.126 176.870 -0.081 0.000 1.127 227 L CA -0.068 54.717 54.840 -0.091 0.000 0.884 227 L CB -0.121 41.872 42.059 -0.110 0.000 1.065 227 L HN -0.035 nan 8.230 nan 0.000 0.457 228 Q N 1.251 121.004 119.800 -0.079 0.000 2.439 228 Q HA -0.245 4.095 4.340 -0.000 0.000 0.325 228 Q C -0.300 175.660 176.000 -0.067 0.000 1.372 228 Q CA 0.595 56.353 55.803 -0.075 0.000 0.909 228 Q CB -1.835 26.861 28.738 -0.070 0.000 1.167 228 Q HN 0.442 nan 8.270 nan 0.000 0.418 229 N N 0.981 119.641 118.700 -0.067 0.000 2.851 229 N HA 0.185 4.925 4.740 -0.000 0.000 0.248 229 N C -1.580 173.900 175.510 -0.050 0.000 1.221 229 N CA -1.964 51.051 53.050 -0.057 0.000 0.847 229 N CB 1.023 39.472 38.487 -0.064 0.000 1.150 229 N HN -0.049 nan 8.380 nan 0.000 0.507 230 P HA -0.143 nan 4.420 nan 0.000 0.217 230 P C 0.392 177.674 177.300 -0.030 0.000 1.148 230 P CA 1.151 64.228 63.100 -0.039 0.000 0.828 230 P CB 0.682 32.361 31.700 -0.036 0.000 0.783 231 D N -0.149 120.235 120.400 -0.026 0.000 2.097 231 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 231 D C 2.110 178.399 176.300 -0.018 0.000 0.984 231 D CA 0.719 54.708 54.000 -0.018 0.000 0.826 231 D CB -0.699 40.095 40.800 -0.011 0.000 0.973 231 D HN 0.095 nan 8.370 nan 0.000 0.460 232 L N 1.179 122.387 121.223 -0.026 0.000 2.042 232 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 232 L C 2.271 179.125 176.870 -0.027 0.000 1.076 232 L CA 1.310 56.134 54.840 -0.026 0.000 0.749 232 L CB -0.573 41.461 42.059 -0.040 0.000 0.893 232 L HN -0.159 nan 8.230 nan 0.000 0.432 233 V N -0.606 119.288 119.914 -0.033 0.000 2.255 233 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 233 V C 2.588 178.667 176.094 -0.025 0.000 1.051 233 V CA 2.047 64.327 62.300 -0.034 0.000 1.018 233 V CB -0.987 30.812 31.823 -0.039 0.000 0.641 233 V HN 0.561 nan 8.190 nan 0.000 0.445 234 S N 0.113 115.800 115.700 -0.021 0.000 2.359 234 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 234 S C 1.888 176.481 174.600 -0.012 0.000 1.035 234 S CA 1.954 60.145 58.200 -0.016 0.000 1.018 234 S CB -0.535 62.657 63.200 -0.013 0.000 0.876 234 S HN 0.458 nan 8.310 nan 0.000 0.448 235 L N 1.887 123.104 121.223 -0.010 0.000 2.017 235 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 235 L C 1.965 178.831 176.870 -0.006 0.000 1.073 235 L CA 1.617 56.453 54.840 -0.005 0.000 0.745 235 L CB -0.722 41.336 42.059 -0.001 0.000 0.894 235 L HN 0.281 nan 8.230 nan 0.000 0.432 236 L N -1.238 119.979 121.223 -0.010 0.000 2.083 236 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 236 L C 2.498 179.361 176.870 -0.011 0.000 1.083 236 L CA 1.178 56.012 54.840 -0.009 0.000 0.752 236 L CB -0.542 41.508 42.059 -0.014 0.000 0.899 236 L HN 0.311 nan 8.230 nan 0.000 0.433 237 L N -0.424 120.790 121.223 -0.015 0.000 2.141 237 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 237 L C 2.670 179.534 176.870 -0.010 0.000 1.094 237 L CA 0.910 55.741 54.840 -0.014 0.000 0.763 237 L CB -0.493 41.557 42.059 -0.016 0.000 0.908 237 L HN 0.232 nan 8.230 nan 0.000 0.437 238 K N -0.003 120.392 120.400 -0.008 0.000 2.211 238 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 238 K C 1.492 178.090 176.600 -0.004 0.000 1.050 238 K CA 1.005 57.289 56.287 -0.006 0.000 0.945 238 K CB -0.005 32.492 32.500 -0.005 0.000 0.732 238 K HN 0.365 nan 8.250 nan 0.000 0.451 239 C N 0.696 119.994 119.300 -0.003 0.000 2.625 239 C HA 0.259 4.719 4.460 -0.000 0.000 0.285 239 C C 1.094 176.083 174.990 -0.001 0.000 1.279 239 C CA 0.164 59.181 59.018 -0.001 0.000 1.698 239 C CB -0.933 26.807 27.740 0.000 0.000 1.821 239 C HN 0.701 nan 8.230 nan 0.000 0.600 240 G N 1.081 109.879 108.800 -0.003 0.000 2.147 240 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.244 240 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.244 240 G C 0.160 175.059 174.900 -0.002 0.000 1.005 240 G CA 0.203 45.302 45.100 -0.002 0.000 0.713 240 G HN 0.945 nan 8.290 nan 0.000 0.515 241 A N -0.011 122.806 122.820 -0.005 0.000 2.511 241 A HA 0.460 4.780 4.320 -0.000 0.000 0.242 241 A C 0.573 178.150 177.584 -0.012 0.000 1.069 241 A CA 0.560 52.593 52.037 -0.007 0.000 0.763 241 A CB 0.372 19.363 19.000 -0.014 0.000 1.001 241 A HN 0.468 nan 8.150 nan 0.000 0.498 242 D N 2.582 122.978 120.400 -0.007 0.000 2.359 242 D HA 0.146 4.786 4.640 -0.000 0.000 0.250 242 D C 1.373 177.658 176.300 -0.025 0.000 1.264 242 D CA 0.270 54.267 54.000 -0.006 0.000 0.911 242 D CB 0.698 41.505 40.800 0.011 0.000 1.056 242 D HN 0.416 nan 8.370 nan 0.000 0.499 243 V N 1.710 121.607 119.914 -0.028 0.000 3.241 243 V HA -0.064 4.056 4.120 -0.000 0.000 0.269 243 V C 0.781 176.862 176.094 -0.021 0.000 1.151 243 V CA 1.178 63.453 62.300 -0.042 0.000 1.158 243 V CB -0.776 31.029 31.823 -0.029 0.000 0.764 243 V HN 0.377 nan 8.190 nan 0.000 0.508 244 N N -0.322 118.380 118.700 0.002 0.000 2.203 244 N HA 0.205 4.945 4.740 -0.000 0.000 0.207 244 N C 0.358 175.903 175.510 0.059 0.000 1.130 244 N CA -0.446 52.624 53.050 0.034 0.000 0.861 244 N CB 0.209 38.714 38.487 0.031 0.000 1.005 244 N HN 0.199 nan 8.380 nan 0.000 0.507 245 R N 1.704 122.235 120.500 0.051 0.000 2.537 245 R HA 0.132 4.472 4.340 -0.000 0.000 0.280 245 R C -0.250 176.167 176.300 0.195 0.000 1.058 245 R CA -0.007 56.154 56.100 0.103 0.000 1.057 245 R CB 0.530 30.887 30.300 0.096 0.000 0.973 245 R HN -0.009 nan 8.270 nan 0.000 0.438 246 V N -0.493 119.543 119.914 0.203 0.000 2.815 246 V HA 0.600 4.720 4.120 -0.000 0.000 0.314 246 V C 0.711 176.896 176.094 0.152 0.000 1.064 246 V CA -0.948 61.495 62.300 0.238 0.000 0.952 246 V CB 1.653 33.568 31.823 0.153 0.000 1.020 246 V HN 0.875 nan 8.190 nan 0.000 0.439 247 T N 0.257 114.821 114.554 0.017 0.000 2.698 247 T HA 0.242 4.592 4.350 -0.000 0.000 0.295 247 T C 0.818 175.518 174.700 -0.000 0.000 1.007 247 T CA 0.273 62.269 62.100 -0.173 0.000 0.980 247 T CB 0.082 68.772 68.868 -0.298 0.000 1.036 247 T HN 0.613 nan 8.240 nan 0.000 0.526 248 Y N 0.221 120.475 120.300 -0.077 0.000 2.403 248 Y HA 0.004 4.554 4.550 -0.000 0.000 0.291 248 Y C 2.730 178.557 175.900 -0.122 0.000 1.143 248 Y CA 0.707 58.764 58.100 -0.071 0.000 1.257 248 Y CB -1.057 37.373 38.460 -0.050 0.000 0.984 248 Y HN 0.674 nan 8.280 nan 0.000 0.550 249 Q N -0.867 118.909 119.800 -0.041 0.000 2.444 249 Q HA 0.171 4.511 4.340 -0.000 0.000 0.206 249 Q C 1.508 177.157 176.000 -0.585 0.000 0.948 249 Q CA 0.547 56.185 55.803 -0.276 0.000 0.946 249 Q CB 0.096 28.679 28.738 -0.258 0.000 1.027 249 Q HN 0.574 nan 8.270 nan 0.000 0.513 250 G N 0.303 108.915 108.800 -0.314 0.000 2.136 250 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 250 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 250 G C -0.523 174.282 174.900 -0.158 0.000 0.989 250 G CA -0.226 44.734 45.100 -0.234 0.000 0.682 250 G HN 0.230 nan 8.290 nan 0.000 0.522 251 Y N 1.357 121.710 120.300 0.089 0.000 2.352 251 Y HA 0.662 5.212 4.550 -0.000 0.000 0.326 251 Y C 0.977 177.022 175.900 0.241 0.000 1.166 251 Y CA -1.181 56.998 58.100 0.131 0.000 1.182 251 Y CB 1.619 40.137 38.460 0.096 0.000 1.216 251 Y HN 0.401 nan 8.280 nan 0.000 0.474 252 S N 1.622 117.580 115.700 0.431 0.000 2.687 252 S HA 0.431 4.901 4.470 -0.000 0.000 0.283 252 S C -2.234 172.532 174.600 0.276 0.000 1.170 252 S CA -1.471 56.927 58.200 0.329 0.000 1.008 252 S CB 2.029 65.360 63.200 0.219 0.000 1.026 252 S HN 0.356 nan 8.310 nan 0.000 0.541 253 P HA -0.121 nan 4.420 nan 0.000 0.216 253 P C 1.017 178.327 177.300 0.016 0.000 1.150 253 P CA 1.079 64.145 63.100 -0.056 0.000 0.843 253 P CB -0.166 31.384 31.700 -0.250 0.000 0.787 254 Y N 0.839 121.107 120.300 -0.053 0.000 2.165 254 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 254 Y C 2.176 178.012 175.900 -0.107 0.000 1.155 254 Y CA 1.750 59.795 58.100 -0.092 0.000 1.164 254 Y CB -0.874 37.558 38.460 -0.048 0.000 0.978 254 Y HN 0.005 nan 8.280 nan 0.000 0.513 255 Q N -0.353 119.502 119.800 0.092 0.000 2.364 255 Q HA -0.111 4.229 4.340 -0.000 0.000 0.207 255 Q C 1.870 177.819 176.000 -0.086 0.000 0.970 255 Q CA 1.053 56.903 55.803 0.079 0.000 0.888 255 Q CB -0.111 28.748 28.738 0.201 0.000 0.951 255 Q HN 0.525 nan 8.270 nan 0.000 0.469 256 L N 0.269 121.426 121.223 -0.109 0.000 2.554 256 L HA -0.030 4.310 4.340 -0.000 0.000 0.226 256 L C 2.242 178.984 176.870 -0.213 0.000 1.137 256 L CA 0.832 55.599 54.840 -0.121 0.000 0.863 256 L CB -0.460 41.586 42.059 -0.022 0.000 0.985 256 L HN 0.345 nan 8.230 nan 0.000 0.451 257 T N -4.044 110.254 114.554 -0.426 0.000 2.951 257 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 257 T C 0.455 174.862 174.700 -0.487 0.000 1.073 257 T CA -0.177 61.602 62.100 -0.535 0.000 1.134 257 T CB -0.418 67.942 68.868 -0.847 0.000 0.884 257 T HN 0.164 nan 8.240 nan 0.000 0.479 258 W N 2.109 123.270 121.300 -0.233 0.000 2.397 258 W HA 0.447 5.107 4.660 0.000 0.000 0.327 258 W C 1.530 177.970 176.519 -0.131 0.000 1.421 258 W CA 0.606 57.850 57.345 -0.168 0.000 1.288 258 W CB -0.057 29.311 29.460 -0.153 0.000 1.312 258 W HN 0.500 nan 8.180 nan 0.000 0.559 259 G N 1.680 110.551 108.800 0.118 0.000 2.195 259 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.224 259 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.224 259 G C 0.258 175.150 174.900 -0.012 0.000 0.990 259 G CA -0.737 44.391 45.100 0.048 0.000 0.639 259 G HN 0.348 nan 8.290 nan 0.000 0.514 260 R N 0.429 120.893 120.500 -0.061 0.000 2.604 260 R HA 0.539 4.879 4.340 -0.000 0.000 0.287 260 R C -0.963 175.284 176.300 -0.088 0.000 0.970 260 R CA -1.842 54.209 56.100 -0.083 0.000 0.946 260 R CB 0.998 31.228 30.300 -0.116 0.000 1.127 260 R HN 0.196 nan 8.270 nan 0.000 0.473 261 P HA -0.081 nan 4.420 nan 0.000 0.217 261 P C 0.341 177.595 177.300 -0.078 0.000 1.151 261 P CA 0.641 63.704 63.100 -0.061 0.000 0.828 261 P CB 0.257 31.930 31.700 -0.045 0.000 0.788 262 S N 0.632 116.277 115.700 -0.093 0.000 2.506 262 S HA 0.077 4.547 4.470 -0.000 0.000 0.291 262 S C 1.454 175.983 174.600 -0.118 0.000 1.230 262 S CA 0.326 58.469 58.200 -0.095 0.000 1.107 262 S CB -0.350 62.794 63.200 -0.093 0.000 0.942 262 S HN 0.364 nan 8.310 nan 0.000 0.502 263 T N 3.484 117.984 114.554 -0.089 0.000 2.978 263 T HA -0.015 4.335 4.350 -0.000 0.000 0.262 263 T C 1.813 176.472 174.700 -0.068 0.000 1.063 263 T CA 0.477 62.526 62.100 -0.086 0.000 1.140 263 T CB -0.216 68.621 68.868 -0.052 0.000 0.886 263 T HN 0.641 nan 8.240 nan 0.000 0.470 264 R N 0.955 121.422 120.500 -0.055 0.000 2.094 264 R HA -0.030 4.310 4.340 -0.000 0.000 0.239 264 R C 2.406 178.678 176.300 -0.046 0.000 1.137 264 R CA 1.826 57.901 56.100 -0.042 0.000 0.943 264 R CB -0.605 29.672 30.300 -0.037 0.000 0.850 264 R HN 0.467 nan 8.270 nan 0.000 0.433 265 I N 0.421 120.950 120.570 -0.068 0.000 2.226 265 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 265 I C 2.663 178.741 176.117 -0.065 0.000 1.100 265 I CA 1.467 62.724 61.300 -0.073 0.000 1.374 265 I CB -0.319 37.618 38.000 -0.104 0.000 1.057 265 I HN 0.424 nan 8.210 nan 0.000 0.413 266 Q N 0.571 120.306 119.800 -0.109 0.000 2.291 266 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 266 Q C 2.106 178.168 176.000 0.103 0.000 0.976 266 Q CA 1.346 57.107 55.803 -0.070 0.000 0.875 266 Q CB 0.144 28.730 28.738 -0.253 0.000 0.927 266 Q HN 0.567 nan 8.270 nan 0.000 0.450 267 Q N -0.391 119.424 119.800 0.024 0.000 2.062 267 Q HA -0.129 4.211 4.340 -0.000 0.000 0.196 267 Q C 2.006 178.016 176.000 0.017 0.000 0.967 267 Q CA 1.206 57.023 55.803 0.023 0.000 0.832 267 Q CB 0.073 28.812 28.738 0.001 0.000 0.899 267 Q HN 0.470 nan 8.270 nan 0.000 0.442 268 Q N 0.283 120.087 119.800 0.006 0.000 2.297 268 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 268 Q C 1.696 177.700 176.000 0.007 0.000 0.981 268 Q CA 0.942 56.744 55.803 -0.002 0.000 0.876 268 Q CB 0.033 28.764 28.738 -0.012 0.000 0.921 268 Q HN 0.377 nan 8.270 nan 0.000 0.446 269 L N -1.289 119.962 121.223 0.046 0.000 2.575 269 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 269 L C 1.620 178.456 176.870 -0.057 0.000 1.075 269 L CA -0.085 54.789 54.840 0.057 0.000 0.867 269 L CB 0.079 42.250 42.059 0.186 0.000 1.097 269 L HN 0.119 nan 8.230 nan 0.000 0.485 270 G N 1.439 110.174 108.800 -0.109 0.000 3.272 270 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.220 270 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.220 270 G C 0.671 175.454 174.900 -0.195 0.000 1.130 270 G CA 0.145 45.058 45.100 -0.312 0.000 1.657 270 G HN 0.634 nan 8.290 nan 0.000 0.557 271 Q N -1.184 118.526 119.800 -0.150 0.000 2.144 271 Q HA 0.475 4.815 4.340 -0.000 0.000 0.305 271 Q C -0.289 175.659 176.000 -0.087 0.000 0.876 271 Q CA -0.799 54.948 55.803 -0.093 0.000 1.130 271 Q CB 0.161 28.865 28.738 -0.056 0.000 1.267 271 Q HN 0.306 nan 8.270 nan 0.000 0.433 272 L N -2.532 118.614 121.223 -0.127 0.000 2.354 272 L HA 0.757 5.097 4.340 -0.000 0.000 0.264 272 L C 0.002 176.826 176.870 -0.076 0.000 1.008 272 L CA -0.933 53.858 54.840 -0.082 0.000 0.819 272 L CB 1.242 43.262 42.059 -0.066 0.000 1.339 272 L HN 0.164 nan 8.230 nan 0.000 0.420 273 T N -0.632 113.904 114.554 -0.030 0.000 2.777 273 T HA -0.048 4.302 4.350 -0.000 0.000 0.273 273 T C 1.162 175.853 174.700 -0.015 0.000 1.016 273 T CA -0.054 62.038 62.100 -0.013 0.000 1.156 273 T CB 0.041 68.916 68.868 0.013 0.000 1.019 273 T HN 0.630 nan 8.240 nan 0.000 0.503 274 L N 2.443 123.656 121.223 -0.016 0.000 2.129 274 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 274 L C 2.708 179.596 176.870 0.031 0.000 1.087 274 L CA 2.238 57.075 54.840 -0.005 0.000 0.757 274 L CB -0.755 41.304 42.059 -0.000 0.000 0.896 274 L HN 0.967 nan 8.230 nan 0.000 0.434 275 E N -2.367 117.856 120.200 0.037 0.000 2.482 275 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 275 E C 0.699 177.354 176.600 0.091 0.000 1.047 275 E CA 0.661 57.095 56.400 0.057 0.000 0.869 275 E CB -0.163 29.565 29.700 0.046 0.000 0.836 275 E HN 0.360 nan 8.360 nan 0.000 0.520 276 N N 0.141 118.901 118.700 0.099 0.000 2.338 276 N HA 0.237 4.977 4.740 -0.000 0.000 0.251 276 N C 0.440 176.086 175.510 0.227 0.000 1.199 276 N CA 0.022 53.166 53.050 0.156 0.000 0.879 276 N CB 0.719 39.284 38.487 0.130 0.000 1.159 276 N HN 0.226 nan 8.380 nan 0.000 0.514 277 L N -0.547 120.815 121.223 0.232 0.000 2.347 277 L HA 0.192 4.532 4.340 -0.000 0.000 0.196 277 L C 0.656 177.900 176.870 0.623 0.000 1.072 277 L CA 0.509 55.599 54.840 0.416 0.000 0.817 277 L CB -0.019 42.141 42.059 0.168 0.000 1.029 277 L HN -0.010 nan 8.230 nan 0.000 0.478 278 Q N 0.180 120.197 119.800 0.362 0.000 2.212 278 Q HA 0.330 4.670 4.340 -0.000 0.000 0.238 278 Q C 0.058 176.121 176.000 0.105 0.000 0.955 278 Q CA -0.386 55.531 55.803 0.190 0.000 0.906 278 Q CB 1.252 29.996 28.738 0.011 0.000 1.215 278 Q HN 0.001 nan 8.270 nan 0.000 0.478 279 M N 0.342 119.887 119.600 -0.092 0.000 1.791 279 M HA 0.405 4.885 4.480 -0.000 0.000 0.161 279 M C 0.454 176.763 176.300 0.015 0.000 1.144 279 M CA 0.072 55.356 55.300 -0.025 0.000 0.949 279 M CB -0.460 32.056 32.600 -0.141 0.000 1.011 279 M HN 0.476 nan 8.290 nan 0.000 0.508 280 L N -0.616 120.628 121.223 0.035 0.000 2.303 280 L HA 0.664 5.004 4.340 -0.000 0.000 0.256 280 L C -2.213 174.659 176.870 0.003 0.000 1.034 280 L CA -1.605 53.256 54.840 0.034 0.000 0.832 280 L CB 1.065 43.173 42.059 0.081 0.000 1.403 280 L HN 0.513 nan 8.230 nan 0.000 0.419 281 P HA 0.866 nan 4.420 nan 0.000 0.319 281 P C -1.388 175.913 177.300 0.002 0.000 1.291 281 P CA -0.564 62.529 63.100 -0.011 0.000 0.817 281 P CB 2.014 33.702 31.700 -0.019 0.000 1.349 282 E N 0.000 120.199 120.200 -0.002 0.000 2.725 282 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 282 E CA 0.000 56.401 56.400 0.002 0.000 0.976 282 E CB 0.000 29.706 29.700 0.010 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440