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 1k0b_1_D DATA FIRST_RESID 96 DATA SEQUENCE HVEYSRITKF FQEQPLEGYT LFSHRSAPNG FKVAIVLSEL GFHYNTIFLD DATA SEQUENCE FNLGEHRAPE FVSVNPNARV PALIDHGMDN LSIWESGAIL LHLVNKYYKE DATA SEQUENCE TGNPLLWSDD LADQSQINAW LFFQTSGHAP MIGQALHFRY FHSQKIASAV DATA SEQUENCE ERYTDEVRRV YGVVEMALAE RREALVMELD TENAAAYSAG TTPMSQSRFF DATA SEQUENCE DYPVWLVGDK LTIADLAFVP WNNVVDRIGI NIKIEFPEVY KWTKHMMRRP DATA SEQUENCE AVIKALRGE 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 96 H HA 0.000 nan 4.556 nan 0.000 0.296 96 H C 0.000 175.321 175.328 -0.011 0.000 0.993 96 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 96 H CB 0.000 29.767 29.762 0.009 0.000 1.292 97 V N 1.793 121.793 119.914 0.144 0.000 2.448 97 V HA 0.420 4.551 4.120 0.018 0.000 0.295 97 V C -0.561 175.461 176.094 -0.121 0.000 1.025 97 V CA -0.363 61.932 62.300 -0.008 0.000 0.859 97 V CB 1.864 33.706 31.823 0.031 0.000 0.988 97 V HN 0.396 nan 8.190 nan 0.000 0.431 98 E N 4.367 124.490 120.200 -0.128 0.000 2.260 98 E HA 0.542 4.903 4.350 0.018 0.000 0.266 98 E C -1.174 175.355 176.600 -0.118 0.000 0.887 98 E CA -0.581 55.695 56.400 -0.207 0.000 0.777 98 E CB 1.375 31.015 29.700 -0.099 0.000 1.205 98 E HN 0.644 nan 8.360 nan 0.000 0.414 99 Y N 2.003 122.287 120.300 -0.028 0.000 2.811 99 Y HA 0.464 5.026 4.550 0.020 0.000 0.245 99 Y C 0.499 176.410 175.900 0.018 0.000 1.041 99 Y CA -0.708 57.376 58.100 -0.027 0.000 1.110 99 Y CB -0.254 38.166 38.460 -0.067 0.000 1.212 99 Y HN 0.246 nan 8.280 nan 0.000 0.635 100 S N 0.919 116.656 115.700 0.061 0.000 2.423 100 S HA -0.151 4.330 4.470 0.018 0.000 0.231 100 S C 2.045 176.729 174.600 0.140 0.000 1.014 100 S CA 1.541 59.795 58.200 0.090 0.000 0.965 100 S CB -0.123 63.081 63.200 0.007 0.000 0.785 100 S HN 0.769 nan 8.310 nan 0.000 0.495 101 R N 0.953 121.529 120.500 0.127 0.000 2.153 101 R HA 0.125 4.476 4.340 0.018 0.000 0.218 101 R C 1.575 177.997 176.300 0.205 0.000 1.072 101 R CA 0.808 56.985 56.100 0.129 0.000 0.990 101 R CB -0.422 29.925 30.300 0.077 0.000 0.889 101 R HN 0.245 nan 8.270 nan 0.000 0.452 102 I N 1.736 122.457 120.570 0.251 0.000 2.353 102 I HA -0.117 4.064 4.170 0.018 0.000 0.248 102 I C 1.709 178.144 176.117 0.531 0.000 1.119 102 I CA 1.338 62.858 61.300 0.367 0.000 1.417 102 I CB -1.145 37.022 38.000 0.279 0.000 1.078 102 I HN 0.218 nan 8.210 nan 0.000 0.421 103 T N 1.031 115.824 114.554 0.399 0.000 2.812 103 T HA -0.092 4.269 4.350 0.018 0.000 0.264 103 T C 1.953 176.836 174.700 0.304 0.000 1.042 103 T CA 0.933 63.248 62.100 0.359 0.000 1.140 103 T CB 0.062 69.089 68.868 0.265 0.000 0.870 103 T HN 0.130 nan 8.240 nan 0.000 0.445 104 K N 1.170 121.708 120.400 0.231 0.000 2.057 104 K HA -0.001 4.330 4.320 0.018 0.000 0.207 104 K C 1.919 178.602 176.600 0.137 0.000 1.049 104 K CA 0.932 57.310 56.287 0.152 0.000 0.931 104 K CB -0.904 31.664 32.500 0.113 0.000 0.714 104 K HN 0.423 nan 8.250 nan 0.000 0.440 105 F N 0.945 120.933 119.950 0.064 0.000 2.091 105 F HA -0.203 4.334 4.527 0.015 0.000 0.299 105 F C 1.850 177.606 175.800 -0.074 0.000 1.103 105 F CA 1.456 59.426 58.000 -0.050 0.000 1.228 105 F CB -0.517 38.405 39.000 -0.130 0.000 0.984 105 F HN -0.091 nan 8.300 nan 0.000 0.477 106 F N 0.369 120.290 119.950 -0.049 0.000 2.604 106 F HA -0.041 4.495 4.527 0.015 0.000 0.298 106 F C 1.873 177.585 175.800 -0.147 0.000 1.131 106 F CA 0.828 58.739 58.000 -0.148 0.000 1.457 106 F CB -0.360 38.694 39.000 0.091 0.000 1.095 106 F HN 0.119 nan 8.300 nan 0.000 0.574 107 Q N 0.571 120.391 119.800 0.035 0.000 2.198 107 Q HA 0.075 4.426 4.340 0.018 0.000 0.209 107 Q C -0.298 175.665 176.000 -0.063 0.000 0.848 107 Q CA 0.071 55.879 55.803 0.008 0.000 0.974 107 Q CB 0.181 28.947 28.738 0.046 0.000 1.115 107 Q HN 0.500 nan 8.270 nan 0.000 0.494 108 E N -0.485 119.617 120.200 -0.163 0.000 2.952 108 E HA 0.150 4.511 4.350 0.018 0.000 0.347 108 E C -1.120 175.279 176.600 -0.336 0.000 1.103 108 E CA -0.179 56.112 56.400 -0.181 0.000 0.910 108 E CB 0.113 29.748 29.700 -0.108 0.000 1.428 108 E HN 0.026 nan 8.360 nan 0.000 0.389 109 Q N 1.641 121.199 119.800 -0.403 0.000 2.230 109 Q HA 0.383 4.734 4.340 0.018 0.000 0.248 109 Q C -2.259 173.471 176.000 -0.450 0.000 0.915 109 Q CA -1.959 53.500 55.803 -0.574 0.000 0.900 109 Q CB 1.115 29.552 28.738 -0.501 0.000 1.229 109 Q HN 0.262 nan 8.270 nan 0.000 0.439 110 P HA -0.048 nan 4.420 nan 0.000 0.267 110 P C -0.083 176.993 177.300 -0.373 0.000 1.200 110 P CA 0.285 63.109 63.100 -0.459 0.000 0.772 110 P CB 0.578 31.975 31.700 -0.506 0.000 0.855 111 L N 0.389 121.505 121.223 -0.178 0.000 2.418 111 L HA 0.038 4.389 4.340 0.018 0.000 0.218 111 L C 1.438 178.283 176.870 -0.043 0.000 1.125 111 L CA 0.798 55.585 54.840 -0.089 0.000 0.835 111 L CB -0.290 41.734 42.059 -0.058 0.000 0.953 111 L HN 0.544 nan 8.230 nan 0.000 0.454 112 E N -0.291 119.880 120.200 -0.048 0.000 2.450 112 E HA 0.539 4.900 4.350 0.018 0.000 0.272 112 E C 0.018 176.614 176.600 -0.007 0.000 0.967 112 E CA 0.030 56.416 56.400 -0.022 0.000 0.818 112 E CB 1.590 31.292 29.700 0.003 0.000 1.401 112 E HN -0.004 nan 8.360 nan 0.000 0.450 113 G N -0.547 108.204 108.800 -0.082 0.000 2.693 113 G HA2 -0.173 3.798 3.960 0.018 0.000 0.226 113 G HA3 -0.173 3.798 3.960 0.018 0.000 0.226 113 G C -1.412 173.303 174.900 -0.308 0.000 1.354 113 G CA -0.057 45.016 45.100 -0.044 0.000 0.873 113 G HN 0.515 nan 8.290 nan 0.000 0.562 114 Y N -0.957 119.490 120.300 0.244 0.000 2.545 114 Y HA 0.698 5.250 4.550 0.003 0.000 0.348 114 Y C 0.575 176.581 175.900 0.177 0.000 1.002 114 Y CA -0.435 57.736 58.100 0.119 0.000 1.039 114 Y CB 2.651 41.119 38.460 0.014 0.000 1.271 114 Y HN 0.612 nan 8.280 nan 0.000 0.467 115 T N 3.926 118.602 114.554 0.204 0.000 2.847 115 T HA 0.372 4.733 4.350 0.018 0.000 0.291 115 T C -1.222 173.474 174.700 -0.006 0.000 0.998 115 T CA -0.548 61.613 62.100 0.101 0.000 0.967 115 T CB 0.537 69.516 68.868 0.185 0.000 0.954 115 T HN 0.455 nan 8.240 nan 0.000 0.441 116 L N 4.767 125.937 121.223 -0.089 0.000 2.265 116 L HA 0.568 4.919 4.340 0.018 0.000 0.289 116 L C -1.209 175.512 176.870 -0.247 0.000 1.033 116 L CA -0.702 54.078 54.840 -0.099 0.000 0.814 116 L CB 0.273 42.257 42.059 -0.125 0.000 1.203 116 L HN 0.566 nan 8.230 nan 0.000 0.423 117 F N 3.839 123.743 119.950 -0.076 0.000 2.420 117 F HA 0.395 4.931 4.527 0.015 0.000 0.352 117 F C 0.665 176.428 175.800 -0.062 0.000 1.108 117 F CA 0.348 58.309 58.000 -0.065 0.000 1.162 117 F CB 1.695 40.813 39.000 0.197 0.000 1.118 117 F HN 0.462 nan 8.300 nan 0.000 0.510 118 S N 2.132 117.812 115.700 -0.035 0.000 2.688 118 S HA 0.431 4.912 4.470 0.018 0.000 0.275 118 S C -2.028 172.717 174.600 0.242 0.000 1.175 118 S CA -0.642 57.575 58.200 0.028 0.000 0.818 118 S CB 1.377 64.450 63.200 -0.212 0.000 1.157 118 S HN 0.686 nan 8.310 nan 0.000 0.482 119 H N 1.019 120.257 119.070 0.279 0.000 2.600 119 H HA 0.496 5.063 4.556 0.018 0.000 0.357 119 H C 0.899 176.442 175.328 0.359 0.000 1.106 119 H CA -0.454 55.834 56.048 0.400 0.000 1.193 119 H CB 1.537 31.463 29.762 0.274 0.000 1.594 119 H HN 0.748 nan 8.280 nan 0.000 0.526 120 R N 1.425 122.040 120.500 0.192 0.000 2.185 120 R HA -0.126 4.225 4.340 0.018 0.000 0.247 120 R C 1.107 177.669 176.300 0.438 0.000 1.159 120 R CA 1.813 57.948 56.100 0.059 0.000 0.988 120 R CB 0.071 30.187 30.300 -0.308 0.000 0.871 120 R HN 0.483 nan 8.270 nan 0.000 0.458 121 S N -1.116 114.911 115.700 0.546 0.000 2.651 121 S HA 0.419 4.900 4.470 0.018 0.000 0.246 121 S C 0.062 174.740 174.600 0.131 0.000 1.039 121 S CA -0.606 57.755 58.200 0.268 0.000 1.013 121 S CB 1.206 64.471 63.200 0.108 0.000 0.861 121 S HN 0.220 nan 8.310 nan 0.000 0.485 122 A N 2.566 125.519 122.820 0.222 0.000 2.294 122 A HA 0.682 5.013 4.320 0.018 0.000 0.316 122 A C -1.568 176.058 177.584 0.069 0.000 1.359 122 A CA -1.741 50.332 52.037 0.060 0.000 0.956 122 A CB 0.505 19.560 19.000 0.093 0.000 1.155 122 A HN 0.285 nan 8.150 nan 0.000 0.544 123 P HA -0.180 nan 4.420 nan 0.000 0.216 123 P C 1.089 178.295 177.300 -0.157 0.000 1.153 123 P CA 1.280 64.120 63.100 -0.435 0.000 0.858 123 P CB 0.212 30.931 31.700 -1.634 0.000 0.789 124 N N -0.886 117.818 118.700 0.007 0.000 2.381 124 N HA -0.070 4.681 4.740 0.018 0.000 0.182 124 N C 1.921 177.461 175.510 0.049 0.000 1.025 124 N CA 1.433 54.575 53.050 0.153 0.000 0.888 124 N CB -0.937 37.693 38.487 0.238 0.000 0.965 124 N HN 0.189 nan 8.380 nan 0.000 0.438 125 G N 0.169 108.968 108.800 -0.001 0.000 2.421 125 G HA2 -0.192 3.779 3.960 0.018 0.000 0.216 125 G HA3 -0.192 3.779 3.960 0.018 0.000 0.216 125 G C 1.178 175.934 174.900 -0.239 0.000 1.171 125 G CA 0.238 45.253 45.100 -0.142 0.000 0.775 125 G HN 0.238 nan 8.290 nan 0.000 0.543 126 F N 0.926 120.875 119.950 -0.002 0.000 2.451 126 F HA 0.137 4.676 4.527 0.020 0.000 0.299 126 F C 2.479 178.254 175.800 -0.040 0.000 1.101 126 F CA 1.136 59.129 58.000 -0.012 0.000 1.436 126 F CB 0.068 39.051 39.000 -0.028 0.000 1.074 126 F HN 0.084 nan 8.300 nan 0.000 0.553 127 K N 0.564 121.018 120.400 0.090 0.000 2.025 127 K HA -0.127 4.204 4.320 0.018 0.000 0.207 127 K C 1.991 178.574 176.600 -0.028 0.000 1.049 127 K CA 1.379 57.694 56.287 0.046 0.000 0.933 127 K CB -0.213 32.332 32.500 0.075 0.000 0.714 127 K HN 0.099 nan 8.250 nan 0.000 0.438 128 V N 1.189 121.058 119.914 -0.075 0.000 2.358 128 V HA -0.207 3.924 4.120 0.018 0.000 0.246 128 V C 2.392 178.338 176.094 -0.246 0.000 1.047 128 V CA 1.894 64.100 62.300 -0.157 0.000 1.035 128 V CB -0.614 31.108 31.823 -0.168 0.000 0.658 128 V HN 0.469 nan 8.190 nan 0.000 0.452 129 A N -0.070 122.610 122.820 -0.233 0.000 1.933 129 A HA -0.174 4.157 4.320 0.018 0.000 0.218 129 A C 2.205 179.717 177.584 -0.119 0.000 1.175 129 A CA 1.819 53.686 52.037 -0.282 0.000 0.628 129 A CB -0.539 18.440 19.000 -0.034 0.000 0.814 129 A HN 0.492 nan 8.150 nan 0.000 0.444 130 I N -0.430 120.123 120.570 -0.029 0.000 2.163 130 I HA -0.245 3.936 4.170 0.018 0.000 0.243 130 I C 2.345 178.423 176.117 -0.065 0.000 1.085 130 I CA 1.420 62.714 61.300 -0.009 0.000 1.347 130 I CB -0.276 37.726 38.000 0.002 0.000 1.044 130 I HN 0.179 nan 8.210 nan 0.000 0.408 131 V N 0.416 120.266 119.914 -0.107 0.000 2.358 131 V HA -0.237 3.894 4.120 0.018 0.000 0.246 131 V C 2.362 178.380 176.094 -0.127 0.000 1.047 131 V CA 1.159 63.383 62.300 -0.127 0.000 1.035 131 V CB -0.491 31.253 31.823 -0.132 0.000 0.658 131 V HN 0.289 nan 8.190 nan 0.000 0.452 132 L N 1.131 122.243 121.223 -0.186 0.000 2.012 132 L HA -0.157 4.194 4.340 0.018 0.000 0.210 132 L C 2.790 179.673 176.870 0.023 0.000 1.073 132 L CA 2.699 57.462 54.840 -0.129 0.000 0.748 132 L CB -1.689 40.059 42.059 -0.518 0.000 0.891 132 L HN 0.628 nan 8.230 nan 0.000 0.431 133 S N -1.144 114.590 115.700 0.056 0.000 2.387 133 S HA -0.181 4.300 4.470 0.018 0.000 0.226 133 S C 1.898 176.503 174.600 0.008 0.000 1.026 133 S CA 0.961 59.245 58.200 0.140 0.000 0.972 133 S CB -0.361 62.961 63.200 0.203 0.000 0.814 133 S HN 0.344 nan 8.310 nan 0.000 0.477 134 E N 1.367 121.534 120.200 -0.054 0.000 2.204 134 E HA 0.036 4.397 4.350 0.018 0.000 0.195 134 E C 1.546 178.019 176.600 -0.212 0.000 0.990 134 E CA 0.938 57.268 56.400 -0.116 0.000 0.821 134 E CB -0.383 29.237 29.700 -0.133 0.000 0.750 134 E HN 0.649 nan 8.360 nan 0.000 0.477 135 L N -1.425 119.642 121.223 -0.259 0.000 2.607 135 L HA 0.282 4.633 4.340 0.018 0.000 0.228 135 L C 1.273 177.874 176.870 -0.449 0.000 1.123 135 L CA 0.254 54.790 54.840 -0.505 0.000 0.890 135 L CB 0.151 41.889 42.059 -0.536 0.000 1.103 135 L HN 0.356 nan 8.230 nan 0.000 0.468 136 G N 0.342 109.023 108.800 -0.198 0.000 2.179 136 G HA2 -0.322 3.649 3.960 0.018 0.000 0.257 136 G HA3 -0.322 3.649 3.960 0.018 0.000 0.257 136 G C 0.127 174.966 174.900 -0.101 0.000 1.010 136 G CA -0.179 44.860 45.100 -0.102 0.000 0.736 136 G HN 0.255 nan 8.290 nan 0.000 0.513 137 F N 1.344 121.310 119.950 0.027 0.000 2.412 137 F HA 0.407 4.940 4.527 0.010 0.000 0.348 137 F C 1.233 177.177 175.800 0.240 0.000 1.102 137 F CA -1.015 57.005 58.000 0.033 0.000 1.196 137 F CB 0.728 39.649 39.000 -0.131 0.000 1.144 137 F HN 0.097 nan 8.300 nan 0.000 0.541 138 H N 3.719 123.105 119.070 0.526 0.000 2.767 138 H HA 0.194 4.764 4.556 0.023 0.000 0.316 138 H C -0.756 174.857 175.328 0.475 0.000 1.059 138 H CA -0.251 56.016 56.048 0.364 0.000 1.461 138 H CB 0.117 30.020 29.762 0.236 0.000 1.475 138 H HN 0.630 nan 8.280 nan 0.000 0.531 139 Y N 0.267 120.746 120.300 0.298 0.000 2.571 139 Y HA 0.466 5.027 4.550 0.019 0.000 0.341 139 Y C -1.162 174.790 175.900 0.086 0.000 1.076 139 Y CA -1.185 57.039 58.100 0.207 0.000 1.029 139 Y CB 1.489 40.037 38.460 0.145 0.000 1.308 139 Y HN 0.327 nan 8.280 nan 0.000 0.461 140 N N 1.173 119.930 118.700 0.095 0.000 2.314 140 N HA 0.477 5.228 4.740 0.018 0.000 0.304 140 N C -1.414 174.048 175.510 -0.079 0.000 1.073 140 N CA -0.635 52.369 53.050 -0.078 0.000 0.822 140 N CB 2.380 40.828 38.487 -0.066 0.000 1.280 140 N HN 0.756 nan 8.380 nan 0.000 0.489 141 T N 1.744 116.181 114.554 -0.195 0.000 2.779 141 T HA 0.530 4.891 4.350 0.018 0.000 0.280 141 T C 0.378 174.727 174.700 -0.585 0.000 0.987 141 T CA -0.385 61.478 62.100 -0.395 0.000 0.966 141 T CB 0.827 69.419 68.868 -0.460 0.000 0.933 141 T HN 0.253 nan 8.240 nan 0.000 0.442 142 I N 3.336 123.459 120.570 -0.745 0.000 2.362 142 I HA 0.383 4.564 4.170 0.018 0.000 0.289 142 I C -0.790 174.956 176.117 -0.618 0.000 0.994 142 I CA -0.771 60.129 61.300 -0.667 0.000 1.158 142 I CB 1.138 38.586 38.000 -0.920 0.000 1.315 142 I HN 0.560 nan 8.210 nan 0.000 0.451 143 F N 6.574 126.413 119.950 -0.185 0.000 2.371 143 F HA 0.360 4.900 4.527 0.021 0.000 0.363 143 F C 0.271 175.994 175.800 -0.129 0.000 1.122 143 F CA -0.513 57.404 58.000 -0.138 0.000 1.129 143 F CB 0.739 39.651 39.000 -0.146 0.000 1.173 143 F HN 0.181 nan 8.300 nan 0.000 0.489 144 L N 3.636 124.890 121.223 0.052 0.000 2.360 144 L HA 0.136 4.487 4.340 0.018 0.000 0.276 144 L C 0.041 176.897 176.870 -0.023 0.000 1.121 144 L CA -0.261 54.529 54.840 -0.084 0.000 0.845 144 L CB 0.485 42.349 42.059 -0.326 0.000 1.143 144 L HN 0.500 nan 8.230 nan 0.000 0.452 145 D N 2.961 123.337 120.400 -0.041 0.000 2.411 145 D HA 0.099 4.751 4.640 0.018 0.000 0.225 145 D C 0.628 176.987 176.300 0.099 0.000 1.156 145 D CA -0.219 53.823 54.000 0.071 0.000 0.874 145 D CB 0.656 41.479 40.800 0.038 0.000 1.034 145 D HN 0.229 nan 8.370 nan 0.000 0.502 146 F N 2.252 122.304 119.950 0.169 0.000 2.365 146 F HA -0.006 4.531 4.527 0.017 0.000 0.300 146 F C 2.068 177.969 175.800 0.169 0.000 1.090 146 F CA 0.565 58.705 58.000 0.233 0.000 1.408 146 F CB -0.421 38.618 39.000 0.066 0.000 1.060 146 F HN 0.442 nan 8.300 nan 0.000 0.534 147 N N 0.306 119.162 118.700 0.261 0.000 2.166 147 N HA -0.132 4.619 4.740 0.018 0.000 0.186 147 N C 1.607 177.148 175.510 0.052 0.000 1.019 147 N CA 0.809 53.939 53.050 0.132 0.000 0.856 147 N CB -0.220 38.328 38.487 0.101 0.000 0.993 147 N HN 0.251 nan 8.380 nan 0.000 0.426 148 L N -0.067 121.186 121.223 0.049 0.000 2.554 148 L HA 0.129 4.480 4.340 0.018 0.000 0.226 148 L C 1.032 177.891 176.870 -0.017 0.000 1.137 148 L CA -0.033 54.807 54.840 0.000 0.000 0.863 148 L CB -0.175 41.889 42.059 0.009 0.000 0.985 148 L HN 0.233 nan 8.230 nan 0.000 0.451 149 G N 0.470 109.272 108.800 0.003 0.000 2.221 149 G HA2 -0.286 3.685 3.960 0.018 0.000 0.265 149 G HA3 -0.286 3.685 3.960 0.018 0.000 0.265 149 G C 0.667 175.434 174.900 -0.220 0.000 1.041 149 G CA 0.505 45.519 45.100 -0.143 0.000 0.807 149 G HN 0.494 nan 8.290 nan 0.000 0.502 150 E N -0.332 119.784 120.200 -0.141 0.000 2.160 150 E HA -0.194 4.167 4.350 0.018 0.000 0.195 150 E C 2.073 178.411 176.600 -0.436 0.000 0.991 150 E CA 1.153 57.462 56.400 -0.151 0.000 0.810 150 E CB -0.267 29.342 29.700 -0.151 0.000 0.742 150 E HN 0.954 nan 8.360 nan 0.000 0.466 151 H N 0.347 119.060 119.070 -0.594 0.000 2.568 151 H HA 0.015 4.582 4.556 0.018 0.000 0.281 151 H C 1.187 176.351 175.328 -0.272 0.000 1.028 151 H CA 0.626 56.276 56.048 -0.664 0.000 1.199 151 H CB -0.123 29.210 29.762 -0.714 0.000 1.352 151 H HN 0.083 nan 8.280 nan 0.000 0.605 152 R N 0.478 120.580 120.500 -0.664 0.000 2.362 152 R HA 0.335 4.687 4.340 0.018 0.000 0.227 152 R C 0.558 176.446 176.300 -0.686 0.000 0.905 152 R CA 0.274 56.068 56.100 -0.509 0.000 1.067 152 R CB 0.703 30.756 30.300 -0.412 0.000 1.078 152 R HN 0.206 nan 8.270 nan 0.000 0.516 153 A N 2.513 124.763 122.820 -0.950 0.000 2.548 153 A HA 0.126 4.457 4.320 0.018 0.000 0.247 153 A C -1.639 175.629 177.584 -0.527 0.000 1.067 153 A CA -0.999 50.312 52.037 -1.209 0.000 0.757 153 A CB 0.253 18.855 19.000 -0.663 0.000 0.996 153 A HN -0.036 nan 8.150 nan 0.000 0.504 154 P HA -0.193 nan 4.420 nan 0.000 0.215 154 P C 1.199 178.316 177.300 -0.304 0.000 1.157 154 P CA 1.302 64.244 63.100 -0.263 0.000 0.874 154 P CB 0.197 31.802 31.700 -0.158 0.000 0.790 155 E N -1.865 118.135 120.200 -0.332 0.000 2.204 155 E HA -0.173 4.188 4.350 0.018 0.000 0.195 155 E C 1.795 177.818 176.600 -0.961 0.000 0.990 155 E CA 0.897 56.942 56.400 -0.591 0.000 0.821 155 E CB -0.676 28.707 29.700 -0.529 0.000 0.750 155 E HN 0.325 nan 8.360 nan 0.000 0.477 156 F N 0.562 120.056 119.950 -0.760 0.000 2.179 156 F HA -0.107 4.433 4.527 0.021 0.000 0.292 156 F C 2.186 177.699 175.800 -0.478 0.000 1.089 156 F CA 0.640 58.263 58.000 -0.629 0.000 1.295 156 F CB -0.151 38.609 39.000 -0.400 0.000 1.041 156 F HN -0.230 nan 8.300 nan 0.000 0.487 157 V N 0.394 120.103 119.914 -0.342 0.000 2.407 157 V HA -0.278 3.853 4.120 0.018 0.000 0.248 157 V C 2.552 178.391 176.094 -0.425 0.000 1.055 157 V CA 2.004 64.091 62.300 -0.355 0.000 1.049 157 V CB -1.240 30.452 31.823 -0.218 0.000 0.662 157 V HN 0.546 nan 8.190 nan 0.000 0.455 158 S N -0.899 114.567 115.700 -0.390 0.000 2.423 158 S HA -0.089 4.393 4.470 0.018 0.000 0.231 158 S C 1.809 176.187 174.600 -0.369 0.000 1.014 158 S CA 1.317 59.316 58.200 -0.335 0.000 0.965 158 S CB -0.061 62.976 63.200 -0.273 0.000 0.785 158 S HN 0.324 nan 8.310 nan 0.000 0.495 159 V N 1.664 121.295 119.914 -0.471 0.000 3.174 159 V HA 0.244 4.375 4.120 0.018 0.000 0.254 159 V C 0.418 176.204 176.094 -0.514 0.000 1.120 159 V CA 0.926 62.987 62.300 -0.398 0.000 1.114 159 V CB -0.237 31.375 31.823 -0.351 0.000 0.756 159 V HN 0.589 nan 8.190 nan 0.000 0.467 160 N N -0.344 117.903 118.700 -0.755 0.000 2.648 160 N HA 0.293 5.044 4.740 0.018 0.000 0.261 160 N C -2.111 172.868 175.510 -0.886 0.000 1.138 160 N CA -1.782 50.707 53.050 -0.936 0.000 0.804 160 N CB 2.007 39.952 38.487 -0.903 0.000 1.237 160 N HN -0.072 nan 8.380 nan 0.000 0.532 161 P HA -0.170 nan 4.420 nan 0.000 0.215 161 P C 0.951 177.949 177.300 -0.504 0.000 1.163 161 P CA 1.356 64.014 63.100 -0.736 0.000 0.894 161 P CB 0.207 31.407 31.700 -0.833 0.000 0.791 162 N N -0.947 117.426 118.700 -0.545 0.000 2.443 162 N HA -0.103 4.648 4.740 0.018 0.000 0.184 162 N C 0.320 175.801 175.510 -0.049 0.000 1.037 162 N CA 0.681 53.623 53.050 -0.179 0.000 0.896 162 N CB -0.240 38.250 38.487 0.006 0.000 0.959 162 N HN -0.094 nan 8.380 nan 0.000 0.442 163 A N 0.223 122.994 122.820 -0.080 0.000 2.822 163 A HA -0.194 4.137 4.320 0.018 0.000 0.287 163 A C -0.206 177.574 177.584 0.327 0.000 1.479 163 A CA 1.011 53.144 52.037 0.160 0.000 0.779 163 A CB -1.321 17.793 19.000 0.190 0.000 1.022 163 A HN 0.374 nan 8.150 nan 0.000 0.532 164 R N -1.353 119.317 120.500 0.284 0.000 2.930 164 R HA 0.757 5.108 4.340 0.018 0.000 0.257 164 R C 0.032 176.565 176.300 0.387 0.000 1.107 164 R CA 0.025 56.324 56.100 0.331 0.000 0.999 164 R CB 1.561 31.974 30.300 0.189 0.000 1.209 164 R HN 0.914 nan 8.270 nan 0.000 0.486 165 V N -1.033 119.106 119.914 0.376 0.000 2.769 165 V HA 0.685 4.816 4.120 0.018 0.000 0.312 165 V C -2.185 174.036 176.094 0.212 0.000 1.058 165 V CA -2.010 60.494 62.300 0.340 0.000 0.952 165 V CB 1.685 33.744 31.823 0.395 0.000 1.019 165 V HN 0.636 nan 8.190 nan 0.000 0.445 166 P HA 0.653 nan 4.420 nan 0.000 0.279 166 P C -0.825 176.587 177.300 0.187 0.000 1.252 166 P CA -0.259 62.937 63.100 0.161 0.000 0.811 166 P CB 1.795 33.531 31.700 0.059 0.000 1.035 167 A N 1.952 124.911 122.820 0.232 0.000 2.422 167 A HA 0.626 4.957 4.320 0.018 0.000 0.302 167 A C -1.531 176.183 177.584 0.217 0.000 1.041 167 A CA -0.645 51.517 52.037 0.208 0.000 0.708 167 A CB 1.209 20.297 19.000 0.147 0.000 1.257 167 A HN 0.520 nan 8.150 nan 0.000 0.414 168 L N 3.239 124.533 121.223 0.119 0.000 2.362 168 L HA 0.681 5.032 4.340 0.018 0.000 0.275 168 L C -1.335 175.575 176.870 0.067 0.000 0.998 168 L CA -0.450 54.439 54.840 0.082 0.000 0.820 168 L CB 1.478 43.520 42.059 -0.028 0.000 1.270 168 L HN 0.554 nan 8.230 nan 0.000 0.415 169 I N 4.149 124.762 120.570 0.072 0.000 2.330 169 I HA 0.271 4.452 4.170 0.018 0.000 0.289 169 I C -0.300 175.654 176.117 -0.272 0.000 1.001 169 I CA -0.319 60.936 61.300 -0.076 0.000 1.193 169 I CB 1.163 39.127 38.000 -0.060 0.000 1.345 169 I HN 0.587 nan 8.210 nan 0.000 0.461 170 D N 6.519 126.809 120.400 -0.182 0.000 2.468 170 D HA 0.095 4.746 4.640 0.018 0.000 0.218 170 D C 1.262 177.403 176.300 -0.265 0.000 1.155 170 D CA -0.192 53.698 54.000 -0.184 0.000 0.924 170 D CB 0.503 41.328 40.800 0.043 0.000 1.029 170 D HN 0.351 nan 8.370 nan 0.000 0.515 171 H N 2.494 121.452 119.070 -0.187 0.000 2.353 171 H HA -0.097 4.471 4.556 0.020 0.000 0.300 171 H C 1.918 177.170 175.328 -0.126 0.000 1.090 171 H CA 1.391 57.365 56.048 -0.123 0.000 1.327 171 H CB -0.293 29.396 29.762 -0.121 0.000 1.383 171 H HN 0.551 nan 8.280 nan 0.000 0.508 172 G N 0.598 109.343 108.800 -0.092 0.000 2.499 172 G HA2 -0.229 3.742 3.960 0.018 0.000 0.221 172 G HA3 -0.229 3.742 3.960 0.018 0.000 0.221 172 G C 1.126 176.015 174.900 -0.019 0.000 1.109 172 G CA 0.514 45.576 45.100 -0.064 0.000 0.749 172 G HN 0.307 nan 8.290 nan 0.000 0.568 173 M N 1.293 120.885 119.600 -0.013 0.000 3.252 173 M HA 0.207 4.699 4.480 0.018 0.000 0.252 173 M C -0.356 175.956 176.300 0.020 0.000 1.162 173 M CA -0.370 54.941 55.300 0.019 0.000 1.063 173 M CB 0.513 33.145 32.600 0.053 0.000 1.238 173 M HN -0.101 nan 8.290 nan 0.000 0.564 174 D N 2.071 122.484 120.400 0.022 0.000 2.697 174 D HA -0.195 4.456 4.640 0.018 0.000 0.235 174 D C -0.349 175.977 176.300 0.044 0.000 1.167 174 D CA 0.862 54.880 54.000 0.030 0.000 0.656 174 D CB -1.152 39.661 40.800 0.022 0.000 1.025 174 D HN 0.632 nan 8.370 nan 0.000 0.419 175 N N -1.668 117.071 118.700 0.065 0.000 2.725 175 N HA -0.245 4.506 4.740 0.018 0.000 0.251 175 N C 0.122 175.655 175.510 0.039 0.000 1.031 175 N CA 0.429 53.530 53.050 0.086 0.000 0.720 175 N CB -1.127 37.454 38.487 0.156 0.000 0.930 175 N HN 0.480 nan 8.380 nan 0.000 0.543 176 L N 0.274 121.495 121.223 -0.004 0.000 2.453 176 L HA 0.255 4.606 4.340 0.018 0.000 0.272 176 L C 0.513 177.359 176.870 -0.041 0.000 1.182 176 L CA 0.346 55.173 54.840 -0.022 0.000 0.858 176 L CB 1.024 43.059 42.059 -0.041 0.000 1.120 176 L HN 0.203 nan 8.230 nan 0.000 0.474 177 S N 5.247 120.942 115.700 -0.009 0.000 2.530 177 S HA 0.691 5.172 4.470 0.018 0.000 0.322 177 S C -0.673 173.954 174.600 0.046 0.000 1.085 177 S CA -0.702 57.515 58.200 0.027 0.000 1.096 177 S CB 0.138 63.374 63.200 0.060 0.000 0.988 177 S HN 0.451 nan 8.310 nan 0.000 0.466 178 I N 5.994 126.530 120.570 -0.056 0.000 2.377 178 I HA 0.470 4.651 4.170 0.018 0.000 0.293 178 I C 0.441 176.530 176.117 -0.047 0.000 0.987 178 I CA -0.541 60.658 61.300 -0.168 0.000 1.185 178 I CB 1.209 39.022 38.000 -0.311 0.000 1.341 178 I HN 0.787 nan 8.210 nan 0.000 0.455 179 W N 4.407 125.640 121.300 -0.112 0.000 2.300 179 W HA 0.529 5.202 4.660 0.022 0.000 0.366 179 W C -0.569 175.914 176.519 -0.060 0.000 0.913 179 W CA -0.317 56.972 57.345 -0.093 0.000 2.200 179 W CB 0.117 29.497 29.460 -0.135 0.000 1.182 179 W HN 0.365 nan 8.180 nan 0.000 0.586 180 E N 1.161 121.212 120.200 -0.248 0.000 2.263 180 E HA 0.095 4.456 4.350 0.018 0.000 0.268 180 E C 1.077 177.582 176.600 -0.158 0.000 0.884 180 E CA 0.085 56.375 56.400 -0.184 0.000 0.766 180 E CB 2.578 32.071 29.700 -0.346 0.000 1.196 180 E HN -0.023 nan 8.360 nan 0.000 0.416 181 S N 2.048 117.700 115.700 -0.079 0.000 2.372 181 S HA -0.224 4.257 4.470 0.018 0.000 0.227 181 S C 1.832 176.346 174.600 -0.142 0.000 1.044 181 S CA 1.846 59.999 58.200 -0.078 0.000 1.050 181 S CB -0.514 62.678 63.200 -0.013 0.000 0.901 181 S HN 0.639 nan 8.310 nan 0.000 0.447 182 G N 1.378 110.061 108.800 -0.195 0.000 2.440 182 G HA2 0.033 4.004 3.960 0.018 0.000 0.218 182 G HA3 0.033 4.004 3.960 0.018 0.000 0.218 182 G C 1.695 176.436 174.900 -0.264 0.000 1.154 182 G CA 1.089 46.023 45.100 -0.276 0.000 0.767 182 G HN 0.916 nan 8.290 nan 0.000 0.552 183 A N 0.424 123.088 122.820 -0.260 0.000 1.968 183 A HA 0.187 4.518 4.320 0.018 0.000 0.217 183 A C 2.372 179.848 177.584 -0.179 0.000 1.169 183 A CA 0.938 52.834 52.037 -0.235 0.000 0.638 183 A CB -0.239 18.568 19.000 -0.322 0.000 0.812 183 A HN 0.376 nan 8.150 nan 0.000 0.446 184 I N 0.028 120.492 120.570 -0.177 0.000 2.179 184 I HA -0.263 3.918 4.170 0.018 0.000 0.242 184 I C 2.310 178.358 176.117 -0.116 0.000 1.088 184 I CA 1.104 62.324 61.300 -0.133 0.000 1.357 184 I CB -0.354 37.568 38.000 -0.130 0.000 1.051 184 I HN 0.292 nan 8.210 nan 0.000 0.409 185 L N 0.174 121.306 121.223 -0.153 0.000 2.046 185 L HA -0.230 4.121 4.340 0.018 0.000 0.208 185 L C 2.574 179.296 176.870 -0.247 0.000 1.077 185 L CA 1.476 56.209 54.840 -0.179 0.000 0.747 185 L CB -0.719 41.239 42.059 -0.167 0.000 0.896 185 L HN 0.314 nan 8.230 nan 0.000 0.432 186 L N -1.015 120.057 121.223 -0.252 0.000 2.093 186 L HA -0.241 4.111 4.340 0.018 0.000 0.208 186 L C 2.782 179.496 176.870 -0.260 0.000 1.085 186 L CA 1.102 55.738 54.840 -0.340 0.000 0.755 186 L CB -0.819 41.109 42.059 -0.218 0.000 0.904 186 L HN 0.408 nan 8.230 nan 0.000 0.435 187 H N 0.715 119.654 119.070 -0.219 0.000 2.321 187 H HA -0.154 4.419 4.556 0.027 0.000 0.300 187 H C 2.290 177.529 175.328 -0.149 0.000 1.087 187 H CA 1.655 57.608 56.048 -0.158 0.000 1.319 187 H CB 0.145 29.822 29.762 -0.142 0.000 1.379 187 H HN 0.269 nan 8.280 nan 0.000 0.501 188 L N 0.784 121.911 121.223 -0.161 0.000 1.994 188 L HA -0.168 4.183 4.340 0.018 0.000 0.208 188 L C 3.077 179.905 176.870 -0.071 0.000 1.071 188 L CA 1.470 56.229 54.840 -0.135 0.000 0.745 188 L CB -0.550 41.449 42.059 -0.100 0.000 0.892 188 L HN 0.234 nan 8.230 nan 0.000 0.431 189 V N -2.881 116.891 119.914 -0.237 0.000 2.427 189 V HA -0.201 3.930 4.120 0.018 0.000 0.248 189 V C 1.962 177.926 176.094 -0.216 0.000 1.051 189 V CA 2.104 64.233 62.300 -0.285 0.000 1.048 189 V CB -0.964 30.450 31.823 -0.683 0.000 0.666 189 V HN 0.372 nan 8.190 nan 0.000 0.456 190 N N 0.917 119.433 118.700 -0.307 0.000 2.084 190 N HA -0.155 4.596 4.740 0.018 0.000 0.190 190 N C 1.885 177.413 175.510 0.031 0.000 1.030 190 N CA 1.956 54.959 53.050 -0.079 0.000 0.849 190 N CB -0.362 38.057 38.487 -0.112 0.000 1.012 190 N HN 0.620 nan 8.380 nan 0.000 0.423 191 K N -0.890 119.465 120.400 -0.075 0.000 2.097 191 K HA -0.159 4.172 4.320 0.018 0.000 0.205 191 K C 1.880 178.579 176.600 0.165 0.000 1.050 191 K CA 0.877 57.157 56.287 -0.011 0.000 0.938 191 K CB -0.177 32.237 32.500 -0.143 0.000 0.718 191 K HN 0.222 nan 8.250 nan 0.000 0.442 192 Y N -0.040 120.350 120.300 0.151 0.000 2.145 192 Y HA -0.300 4.261 4.550 0.018 0.000 0.286 192 Y C 2.135 178.117 175.900 0.137 0.000 1.145 192 Y CA 1.940 60.117 58.100 0.130 0.000 1.148 192 Y CB -0.460 38.025 38.460 0.041 0.000 0.981 192 Y HN 0.182 nan 8.280 nan 0.000 0.507 193 Y N 1.463 121.855 120.300 0.155 0.000 2.224 193 Y HA -0.221 4.340 4.550 0.020 0.000 0.289 193 Y C 2.434 178.346 175.900 0.019 0.000 1.146 193 Y CA 2.167 60.339 58.100 0.120 0.000 1.182 193 Y CB -0.588 38.036 38.460 0.274 0.000 0.983 193 Y HN 0.193 nan 8.280 nan 0.000 0.524 194 K N 0.151 120.493 120.400 -0.096 0.000 2.217 194 K HA -0.134 4.197 4.320 0.018 0.000 0.202 194 K C 1.695 178.189 176.600 -0.177 0.000 1.051 194 K CA 1.645 57.815 56.287 -0.195 0.000 0.952 194 K CB -0.071 32.388 32.500 -0.068 0.000 0.736 194 K HN 0.466 nan 8.250 nan 0.000 0.453 195 E N -0.653 119.452 120.200 -0.158 0.000 2.190 195 E HA -0.070 4.291 4.350 0.018 0.000 0.191 195 E C 1.661 178.123 176.600 -0.230 0.000 0.978 195 E CA 1.495 57.797 56.400 -0.164 0.000 0.839 195 E CB 0.429 30.056 29.700 -0.123 0.000 0.787 195 E HN 0.491 nan 8.360 nan 0.000 0.473 196 T N -3.943 110.414 114.554 -0.329 0.000 2.990 196 T HA 0.303 4.664 4.350 0.018 0.000 0.249 196 T C 1.625 176.229 174.700 -0.160 0.000 1.039 196 T CA 0.650 62.578 62.100 -0.286 0.000 1.036 196 T CB 0.952 69.539 68.868 -0.468 0.000 0.994 196 T HN 0.244 nan 8.240 nan 0.000 0.489 197 G N 1.767 110.466 108.800 -0.169 0.000 2.241 197 G HA2 -0.252 3.719 3.960 0.018 0.000 0.244 197 G HA3 -0.252 3.719 3.960 0.018 0.000 0.244 197 G C -0.015 175.004 174.900 0.197 0.000 0.998 197 G CA 0.065 45.102 45.100 -0.106 0.000 0.621 197 G HN 0.866 nan 8.290 nan 0.000 0.519 198 N N 1.721 120.548 118.700 0.212 0.000 2.422 198 N HA 0.520 5.271 4.740 0.018 0.000 0.266 198 N C -2.203 173.578 175.510 0.452 0.000 1.007 198 N CA -2.276 50.949 53.050 0.291 0.000 0.941 198 N CB 1.790 40.400 38.487 0.205 0.000 1.115 198 N HN 0.110 nan 8.380 nan 0.000 0.492 199 P HA 0.083 nan 4.420 nan 0.000 0.220 199 P C -0.113 177.300 177.300 0.189 0.000 1.806 199 P CA -0.149 63.056 63.100 0.175 0.000 0.976 199 P CB -0.085 31.425 31.700 -0.316 0.000 1.952 200 L N 2.892 124.256 121.223 0.235 0.000 2.559 200 L HA -0.029 4.323 4.340 0.018 0.000 0.274 200 L C 1.490 178.346 176.870 -0.023 0.000 1.205 200 L CA 0.405 55.254 54.840 0.014 0.000 0.907 200 L CB -0.125 41.787 42.059 -0.245 0.000 1.153 200 L HN 0.335 nan 8.230 nan 0.000 0.490 201 L N 3.224 124.417 121.223 -0.051 0.000 4.625 201 L HA -0.315 4.036 4.340 0.018 0.000 0.428 201 L C 0.309 177.269 176.870 0.151 0.000 1.129 201 L CA 0.864 55.680 54.840 -0.040 0.000 0.978 201 L CB -1.701 40.291 42.059 -0.112 0.000 2.043 201 L HN 0.749 nan 8.230 nan 0.000 0.847 202 W N -0.953 120.285 121.300 -0.104 0.000 4.015 202 W HA 0.620 5.287 4.660 0.011 0.000 0.390 202 W C -0.355 176.094 176.519 -0.117 0.000 1.178 202 W CA 0.100 57.390 57.345 -0.091 0.000 0.972 202 W CB 1.706 31.113 29.460 -0.088 0.000 1.819 202 W HN -0.185 nan 8.180 nan 0.000 0.630 203 S N 0.444 115.801 115.700 -0.571 0.000 2.543 203 S HA 0.105 4.586 4.470 0.018 0.000 0.274 203 S C -0.525 173.555 174.600 -0.866 0.000 1.149 203 S CA -0.224 57.614 58.200 -0.603 0.000 0.866 203 S CB 1.094 63.992 63.200 -0.503 0.000 1.111 203 S HN 0.478 nan 8.310 nan 0.000 0.457 204 D N 1.692 121.739 120.400 -0.588 0.000 2.339 204 D HA 0.135 4.786 4.640 0.018 0.000 0.217 204 D C 0.129 176.256 176.300 -0.289 0.000 1.050 204 D CA 0.037 53.723 54.000 -0.524 0.000 0.856 204 D CB -0.162 40.456 40.800 -0.303 0.000 0.922 204 D HN 0.490 nan 8.370 nan 0.000 0.518 205 D N 0.098 120.317 120.400 -0.302 0.000 2.274 205 D HA 0.093 4.744 4.640 0.018 0.000 0.239 205 D C 1.135 177.299 176.300 -0.226 0.000 1.104 205 D CA -0.720 53.161 54.000 -0.198 0.000 0.840 205 D CB 1.236 41.945 40.800 -0.152 0.000 1.100 205 D HN -0.121 nan 8.370 nan 0.000 0.477 206 L N 4.979 126.114 121.223 -0.147 0.000 2.042 206 L HA -0.067 4.284 4.340 0.018 0.000 0.210 206 L C 1.977 178.779 176.870 -0.114 0.000 1.076 206 L CA 2.455 57.221 54.840 -0.123 0.000 0.749 206 L CB -0.806 41.218 42.059 -0.058 0.000 0.893 206 L HN 0.617 nan 8.230 nan 0.000 0.432 207 A N -0.848 121.917 122.820 -0.091 0.000 1.908 207 A HA -0.234 4.097 4.320 0.018 0.000 0.218 207 A C 2.008 179.545 177.584 -0.078 0.000 1.181 207 A CA 1.969 53.965 52.037 -0.067 0.000 0.627 207 A CB -0.865 18.105 19.000 -0.050 0.000 0.818 207 A HN 0.538 nan 8.150 nan 0.000 0.445 208 D N -0.577 119.751 120.400 -0.121 0.000 2.144 208 D HA -0.120 4.531 4.640 0.018 0.000 0.200 208 D C 2.207 178.399 176.300 -0.181 0.000 0.978 208 D CA 1.328 55.251 54.000 -0.128 0.000 0.833 208 D CB -0.398 40.298 40.800 -0.173 0.000 0.961 208 D HN 0.622 nan 8.370 nan 0.000 0.470 209 Q N 0.253 119.855 119.800 -0.331 0.000 2.084 209 Q HA -0.123 4.228 4.340 0.018 0.000 0.202 209 Q C 2.275 178.242 176.000 -0.055 0.000 0.978 209 Q CA 1.691 57.230 55.803 -0.440 0.000 0.844 209 Q CB -0.087 28.313 28.738 -0.563 0.000 0.898 209 Q HN 0.307 nan 8.270 nan 0.000 0.426 210 S N 0.285 115.968 115.700 -0.029 0.000 2.382 210 S HA -0.179 4.303 4.470 0.018 0.000 0.228 210 S C 1.875 176.510 174.600 0.059 0.000 1.027 210 S CA 0.781 59.000 58.200 0.032 0.000 0.991 210 S CB -0.129 63.066 63.200 -0.007 0.000 0.823 210 S HN 0.234 nan 8.310 nan 0.000 0.469 211 Q N 1.269 121.102 119.800 0.054 0.000 2.046 211 Q HA 0.149 4.500 4.340 0.018 0.000 0.200 211 Q C 2.387 178.543 176.000 0.260 0.000 0.975 211 Q CA 1.256 57.126 55.803 0.112 0.000 0.836 211 Q CB -0.649 28.166 28.738 0.130 0.000 0.896 211 Q HN 0.628 nan 8.270 nan 0.000 0.428 212 I N 1.175 121.901 120.570 0.260 0.000 2.226 212 I HA -0.306 3.875 4.170 0.018 0.000 0.245 212 I C 1.797 178.164 176.117 0.416 0.000 1.100 212 I CA 1.128 62.654 61.300 0.378 0.000 1.374 212 I CB -0.332 37.884 38.000 0.358 0.000 1.057 212 I HN 0.296 nan 8.210 nan 0.000 0.413 213 N N 0.528 119.451 118.700 0.371 0.000 2.244 213 N HA -0.128 4.623 4.740 0.018 0.000 0.183 213 N C 1.973 177.734 175.510 0.419 0.000 1.016 213 N CA 0.927 54.225 53.050 0.414 0.000 0.866 213 N CB -0.106 38.628 38.487 0.411 0.000 0.980 213 N HN 0.334 nan 8.380 nan 0.000 0.430 214 A N 0.893 123.854 122.820 0.234 0.000 1.858 214 A HA -0.155 4.176 4.320 0.018 0.000 0.216 214 A C 1.710 179.380 177.584 0.142 0.000 1.190 214 A CA 1.179 53.258 52.037 0.071 0.000 0.617 214 A CB -1.115 17.771 19.000 -0.190 0.000 0.827 214 A HN 0.431 nan 8.150 nan 0.000 0.443 215 W N -0.747 120.716 121.300 0.271 0.000 2.363 215 W HA -0.077 4.592 4.660 0.015 0.000 0.296 215 W C 2.028 178.757 176.519 0.349 0.000 1.212 215 W CA 0.841 58.419 57.345 0.389 0.000 1.260 215 W CB -0.393 29.301 29.460 0.390 0.000 1.131 215 W HN 0.368 nan 8.180 nan 0.000 0.530 216 L N -0.795 120.690 121.223 0.437 0.000 2.017 216 L HA -0.148 4.203 4.340 0.018 0.000 0.208 216 L C 2.051 178.933 176.870 0.021 0.000 1.073 216 L CA 1.876 56.807 54.840 0.151 0.000 0.745 216 L CB -1.151 40.950 42.059 0.070 0.000 0.894 216 L HN -0.063 nan 8.230 nan 0.000 0.432 217 F N -1.760 118.260 119.950 0.116 0.000 2.234 217 F HA -0.206 4.330 4.527 0.014 0.000 0.299 217 F C 2.243 178.115 175.800 0.121 0.000 1.087 217 F CA 1.499 59.543 58.000 0.073 0.000 1.340 217 F CB -0.569 38.465 39.000 0.058 0.000 1.031 217 F HN 0.153 nan 8.300 nan 0.000 0.500 218 F N 0.941 120.997 119.950 0.177 0.000 2.134 218 F HA -0.221 4.316 4.527 0.017 0.000 0.299 218 F C 2.543 178.386 175.800 0.072 0.000 1.097 218 F CA 1.670 59.744 58.000 0.123 0.000 1.264 218 F CB -0.762 38.322 39.000 0.141 0.000 1.001 218 F HN -0.036 nan 8.300 nan 0.000 0.479 219 Q N 0.166 119.902 119.800 -0.107 0.000 2.049 219 Q HA -0.149 4.202 4.340 0.018 0.000 0.198 219 Q C 2.221 177.997 176.000 -0.373 0.000 0.971 219 Q CA 2.545 58.035 55.803 -0.522 0.000 0.833 219 Q CB -0.528 27.595 28.738 -1.024 0.000 0.896 219 Q HN 0.553 nan 8.270 nan 0.000 0.434 220 T N -1.711 112.684 114.554 -0.266 0.000 2.867 220 T HA -0.064 4.298 4.350 0.018 0.000 0.268 220 T C 1.934 176.532 174.700 -0.170 0.000 1.057 220 T CA 1.573 63.529 62.100 -0.239 0.000 1.136 220 T CB -0.237 68.489 68.868 -0.237 0.000 0.874 220 T HN 0.283 nan 8.240 nan 0.000 0.466 221 S N -0.047 115.607 115.700 -0.076 0.000 2.505 221 S HA 0.438 4.919 4.470 0.018 0.000 0.216 221 S C 1.959 176.547 174.600 -0.019 0.000 1.018 221 S CA 0.240 58.435 58.200 -0.009 0.000 0.911 221 S CB 0.039 63.305 63.200 0.109 0.000 0.818 221 S HN 0.600 nan 8.310 nan 0.000 0.497 222 G N -0.521 108.237 108.800 -0.070 0.000 2.945 222 G HA2 0.228 4.199 3.960 0.018 0.000 0.225 222 G HA3 0.228 4.199 3.960 0.018 0.000 0.225 222 G C 0.939 175.724 174.900 -0.192 0.000 1.046 222 G CA -0.033 45.017 45.100 -0.083 0.000 0.842 222 G HN 0.552 nan 8.290 nan 0.000 0.543 223 H N -0.016 118.797 119.070 -0.430 0.000 2.348 223 H HA 0.283 4.850 4.556 0.018 0.000 0.306 223 H C 2.709 177.750 175.328 -0.479 0.000 1.034 223 H CA 0.777 56.562 56.048 -0.438 0.000 1.395 223 H CB 0.440 29.890 29.762 -0.520 0.000 1.495 223 H HN 0.173 nan 8.280 nan 0.000 0.616 224 A N 1.704 124.055 122.820 -0.782 0.000 1.883 224 A HA -0.080 4.251 4.320 0.018 0.000 0.217 224 A C -0.351 176.835 177.584 -0.663 0.000 1.186 224 A CA 1.547 52.839 52.037 -1.243 0.000 0.624 224 A CB -1.432 16.743 19.000 -1.375 0.000 0.822 224 A HN 0.427 nan 8.150 nan 0.000 0.444 225 P HA -0.158 nan 4.420 nan 0.000 0.215 225 P C 1.665 178.868 177.300 -0.163 0.000 1.157 225 P CA 1.199 64.176 63.100 -0.206 0.000 0.863 225 P CB -0.172 31.457 31.700 -0.120 0.000 0.787 226 M N -1.429 118.105 119.600 -0.110 0.000 2.117 226 M HA -0.106 4.385 4.480 0.018 0.000 0.262 226 M C 2.244 178.540 176.300 -0.006 0.000 1.065 226 M CA 1.646 56.963 55.300 0.028 0.000 1.114 226 M CB -1.515 31.149 32.600 0.106 0.000 1.361 226 M HN -0.019 nan 8.290 nan 0.000 0.408 227 I N -0.135 120.378 120.570 -0.095 0.000 2.179 227 I HA -0.189 3.992 4.170 0.018 0.000 0.242 227 I C 2.616 178.764 176.117 0.050 0.000 1.088 227 I CA 1.385 62.684 61.300 -0.002 0.000 1.357 227 I CB -0.927 37.052 38.000 -0.034 0.000 1.051 227 I HN 0.330 nan 8.210 nan 0.000 0.409 228 G N -0.192 108.602 108.800 -0.011 0.000 2.442 228 G HA2 -0.281 3.690 3.960 0.018 0.000 0.219 228 G HA3 -0.281 3.690 3.960 0.018 0.000 0.219 228 G C 1.575 176.456 174.900 -0.031 0.000 1.141 228 G CA 0.595 45.712 45.100 0.029 0.000 0.763 228 G HN 0.258 nan 8.290 nan 0.000 0.554 229 Q N 0.494 120.186 119.800 -0.180 0.000 2.079 229 Q HA 0.176 4.528 4.340 0.018 0.000 0.200 229 Q C 2.889 178.805 176.000 -0.140 0.000 0.974 229 Q CA 1.421 56.995 55.803 -0.382 0.000 0.840 229 Q CB -0.799 27.260 28.738 -1.132 0.000 0.898 229 Q HN 0.420 nan 8.270 nan 0.000 0.430 230 A N 0.130 122.948 122.820 -0.002 0.000 1.877 230 A HA -0.155 4.176 4.320 0.018 0.000 0.216 230 A C 2.130 179.791 177.584 0.128 0.000 1.186 230 A CA 1.270 53.414 52.037 0.179 0.000 0.620 230 A CB -0.808 18.308 19.000 0.192 0.000 0.822 230 A HN 0.369 nan 8.150 nan 0.000 0.443 231 L N -1.545 119.766 121.223 0.147 0.000 2.046 231 L HA -0.231 4.120 4.340 0.018 0.000 0.208 231 L C 2.642 179.683 176.870 0.286 0.000 1.077 231 L CA 1.867 56.843 54.840 0.228 0.000 0.747 231 L CB -0.637 41.644 42.059 0.369 0.000 0.896 231 L HN 0.687 nan 8.230 nan 0.000 0.432 232 H N -0.208 118.948 119.070 0.145 0.000 2.290 232 H HA -0.214 4.353 4.556 0.019 0.000 0.298 232 H C 1.965 177.273 175.328 -0.033 0.000 1.087 232 H CA 2.077 58.175 56.048 0.083 0.000 1.291 232 H CB -0.237 29.364 29.762 -0.268 0.000 1.369 232 H HN 0.199 nan 8.280 nan 0.000 0.492 233 F N -0.307 119.653 119.950 0.016 0.000 2.407 233 F HA 0.036 4.574 4.527 0.018 0.000 0.299 233 F C 2.798 178.527 175.800 -0.118 0.000 1.097 233 F CA 0.931 58.896 58.000 -0.059 0.000 1.422 233 F CB -0.018 38.989 39.000 0.012 0.000 1.067 233 F HN 0.122 nan 8.300 nan 0.000 0.539 234 R N -1.005 119.450 120.500 -0.074 0.000 2.127 234 R HA -0.063 4.288 4.340 0.018 0.000 0.217 234 R C 1.170 177.169 176.300 -0.500 0.000 1.074 234 R CA 1.465 57.354 56.100 -0.352 0.000 0.991 234 R CB -0.085 29.835 30.300 -0.633 0.000 0.895 234 R HN 0.338 nan 8.270 nan 0.000 0.450 235 Y N -2.740 117.413 120.300 -0.245 0.000 2.589 235 Y HA 0.203 4.764 4.550 0.018 0.000 0.271 235 Y C 0.795 176.203 175.900 -0.820 0.000 1.107 235 Y CA -0.481 57.239 58.100 -0.632 0.000 1.273 235 Y CB 0.632 38.438 38.460 -1.089 0.000 1.266 235 Y HN -0.065 nan 8.280 nan 0.000 0.504 236 F N -1.904 117.995 119.950 -0.085 0.000 2.706 236 F HA 0.200 4.738 4.527 0.019 0.000 0.308 236 F C 0.974 176.580 175.800 -0.322 0.000 1.095 236 F CA -0.499 57.392 58.000 -0.182 0.000 1.244 236 F CB -0.319 38.600 39.000 -0.135 0.000 1.063 236 F HN -0.008 nan 8.300 nan 0.000 0.582 237 H N 1.283 120.064 119.070 -0.482 0.000 2.852 237 H HA 0.003 4.570 4.556 0.018 0.000 0.362 237 H C 1.282 176.582 175.328 -0.047 0.000 1.122 237 H CA 0.679 56.531 56.048 -0.326 0.000 1.419 237 H CB 1.299 30.937 29.762 -0.207 0.000 1.401 237 H HN 0.185 nan 8.280 nan 0.000 0.609 238 S N 2.380 117.819 115.700 -0.435 0.000 2.660 238 S HA -0.018 4.463 4.470 0.018 0.000 0.228 238 S C 0.572 175.107 174.600 -0.108 0.000 0.966 238 S CA 0.225 58.285 58.200 -0.232 0.000 0.940 238 S CB 0.200 63.250 63.200 -0.249 0.000 0.773 238 S HN 0.654 nan 8.310 nan 0.000 0.535 239 Q N 0.101 119.907 119.800 0.010 0.000 2.479 239 Q HA 0.322 4.673 4.340 0.018 0.000 0.276 239 Q C -1.948 174.193 176.000 0.235 0.000 0.989 239 Q CA -0.643 55.242 55.803 0.137 0.000 0.864 239 Q CB 1.236 30.073 28.738 0.165 0.000 1.444 239 Q HN 0.187 nan 8.270 nan 0.000 0.388 240 K N 3.234 123.720 120.400 0.143 0.000 2.285 240 K HA 0.469 4.800 4.320 0.018 0.000 0.286 240 K C -0.729 175.940 176.600 0.114 0.000 1.072 240 K CA 0.021 56.381 56.287 0.122 0.000 0.913 240 K CB 0.520 33.059 32.500 0.064 0.000 1.067 240 K HN 0.418 nan 8.250 nan 0.000 0.479 241 I N 2.620 123.259 120.570 0.115 0.000 2.503 241 I HA 0.124 4.306 4.170 0.018 0.000 0.282 241 I C 0.833 176.943 176.117 -0.011 0.000 1.059 241 I CA -0.422 60.903 61.300 0.042 0.000 1.081 241 I CB 1.827 39.838 38.000 0.019 0.000 1.210 241 I HN 0.649 nan 8.210 nan 0.000 0.450 242 A N 3.995 126.808 122.820 -0.012 0.000 1.940 242 A HA -0.182 4.149 4.320 0.018 0.000 0.219 242 A C 2.389 179.939 177.584 -0.056 0.000 1.176 242 A CA 2.322 54.345 52.037 -0.024 0.000 0.631 242 A CB -0.467 18.524 19.000 -0.014 0.000 0.814 242 A HN 0.799 nan 8.150 nan 0.000 0.446 243 S N 0.200 115.855 115.700 -0.075 0.000 2.383 243 S HA -0.026 4.456 4.470 0.018 0.000 0.229 243 S C 2.037 176.533 174.600 -0.173 0.000 1.030 243 S CA 1.506 59.643 58.200 -0.105 0.000 1.002 243 S CB -0.644 62.498 63.200 -0.096 0.000 0.829 243 S HN 0.913 nan 8.310 nan 0.000 0.467 244 A N 1.467 124.135 122.820 -0.253 0.000 1.872 244 A HA 0.172 4.503 4.320 0.018 0.000 0.214 244 A C 2.433 179.907 177.584 -0.183 0.000 1.187 244 A CA 1.338 53.119 52.037 -0.426 0.000 0.614 244 A CB -1.082 17.281 19.000 -1.061 0.000 0.826 244 A HN 0.454 nan 8.150 nan 0.000 0.442 245 V N 0.382 120.255 119.914 -0.067 0.000 2.332 245 V HA -0.299 3.832 4.120 0.018 0.000 0.248 245 V C 2.521 178.643 176.094 0.048 0.000 1.055 245 V CA 2.430 64.777 62.300 0.078 0.000 1.038 245 V CB -0.777 31.072 31.823 0.043 0.000 0.651 245 V HN 0.811 nan 8.190 nan 0.000 0.450 246 E N 0.405 120.589 120.200 -0.026 0.000 2.150 246 E HA -0.251 4.110 4.350 0.018 0.000 0.193 246 E C 2.413 178.966 176.600 -0.077 0.000 0.985 246 E CA 1.126 57.506 56.400 -0.033 0.000 0.814 246 E CB -0.146 29.528 29.700 -0.043 0.000 0.752 246 E HN 0.536 nan 8.360 nan 0.000 0.466 247 R N -0.537 119.850 120.500 -0.189 0.000 2.083 247 R HA -0.205 4.146 4.340 0.018 0.000 0.237 247 R C 1.781 177.847 176.300 -0.389 0.000 1.137 247 R CA 2.001 57.883 56.100 -0.363 0.000 0.951 247 R CB -0.369 29.549 30.300 -0.637 0.000 0.851 247 R HN 0.313 nan 8.270 nan 0.000 0.434 248 Y N 0.127 120.435 120.300 0.015 0.000 2.365 248 Y HA -0.065 4.496 4.550 0.018 0.000 0.293 248 Y C 2.754 178.695 175.900 0.068 0.000 1.119 248 Y CA 1.374 59.507 58.100 0.054 0.000 1.203 248 Y CB -0.148 38.366 38.460 0.090 0.000 1.026 248 Y HN 0.300 nan 8.280 nan 0.000 0.549 249 T N -2.907 111.751 114.554 0.172 0.000 2.951 249 T HA -0.129 4.232 4.350 0.018 0.000 0.268 249 T C 1.286 176.063 174.700 0.129 0.000 1.073 249 T CA 1.478 63.664 62.100 0.144 0.000 1.134 249 T CB -0.262 68.667 68.868 0.102 0.000 0.884 249 T HN 0.117 nan 8.240 nan 0.000 0.479 250 D N 1.219 121.668 120.400 0.082 0.000 2.123 250 D HA -0.014 4.637 4.640 0.018 0.000 0.200 250 D C 2.184 178.549 176.300 0.107 0.000 0.976 250 D CA 1.102 55.150 54.000 0.080 0.000 0.831 250 D CB -0.367 40.449 40.800 0.026 0.000 0.974 250 D HN 0.465 nan 8.370 nan 0.000 0.469 251 E N 0.471 120.723 120.200 0.087 0.000 2.110 251 E HA -0.100 4.261 4.350 0.018 0.000 0.193 251 E C 1.928 178.630 176.600 0.170 0.000 0.988 251 E CA 0.600 57.067 56.400 0.111 0.000 0.804 251 E CB -0.156 29.596 29.700 0.086 0.000 0.745 251 E HN 0.032 nan 8.360 nan 0.000 0.458 252 V N 0.724 120.758 119.914 0.200 0.000 2.515 252 V HA -0.177 3.954 4.120 0.018 0.000 0.250 252 V C 2.331 178.634 176.094 0.348 0.000 1.058 252 V CA 1.989 64.450 62.300 0.269 0.000 1.064 252 V CB -0.451 31.529 31.823 0.262 0.000 0.675 252 V HN 0.235 nan 8.190 nan 0.000 0.461 253 R N -0.411 120.264 120.500 0.292 0.000 2.115 253 R HA -0.073 4.278 4.340 0.018 0.000 0.226 253 R C 2.512 179.017 176.300 0.341 0.000 1.100 253 R CA 1.045 57.368 56.100 0.372 0.000 0.980 253 R CB -0.274 30.236 30.300 0.349 0.000 0.875 253 R HN 0.419 nan 8.270 nan 0.000 0.445 254 R N 0.692 121.342 120.500 0.250 0.000 2.066 254 R HA -0.080 4.271 4.340 0.018 0.000 0.232 254 R C 2.077 178.510 176.300 0.220 0.000 1.131 254 R CA 1.187 57.417 56.100 0.217 0.000 0.955 254 R CB -0.142 30.258 30.300 0.167 0.000 0.851 254 R HN 0.024 nan 8.270 nan 0.000 0.432 255 V N 0.353 120.395 119.914 0.214 0.000 2.392 255 V HA -0.260 3.871 4.120 0.018 0.000 0.249 255 V C 1.823 177.941 176.094 0.040 0.000 1.059 255 V CA 1.703 64.122 62.300 0.198 0.000 1.051 255 V CB -0.570 31.276 31.823 0.038 0.000 0.658 255 V HN 0.372 nan 8.190 nan 0.000 0.455 256 Y N 0.962 121.208 120.300 -0.090 0.000 2.293 256 Y HA -0.052 4.509 4.550 0.019 0.000 0.291 256 Y C 2.455 178.147 175.900 -0.346 0.000 1.137 256 Y CA 1.365 59.195 58.100 -0.450 0.000 1.202 256 Y CB -0.784 36.970 38.460 -1.176 0.000 0.990 256 Y HN 0.285 nan 8.280 nan 0.000 0.537 257 G N -0.702 108.164 108.800 0.110 0.000 2.422 257 G HA2 -0.219 3.752 3.960 0.018 0.000 0.218 257 G HA3 -0.219 3.752 3.960 0.018 0.000 0.218 257 G C 1.735 176.735 174.900 0.167 0.000 1.146 257 G CA 1.331 46.600 45.100 0.282 0.000 0.769 257 G HN 0.273 nan 8.290 nan 0.000 0.547 258 V N 0.534 120.544 119.914 0.160 0.000 2.295 258 V HA -0.161 3.970 4.120 0.018 0.000 0.246 258 V C 2.999 179.182 176.094 0.148 0.000 1.049 258 V CA 1.473 63.870 62.300 0.163 0.000 1.024 258 V CB -0.471 31.485 31.823 0.222 0.000 0.648 258 V HN 0.243 nan 8.190 nan 0.000 0.447 259 V N 0.013 119.959 119.914 0.053 0.000 2.427 259 V HA -0.229 3.902 4.120 0.018 0.000 0.248 259 V C 2.568 178.474 176.094 -0.313 0.000 1.051 259 V CA 2.117 64.256 62.300 -0.269 0.000 1.048 259 V CB -0.583 30.860 31.823 -0.634 0.000 0.666 259 V HN 0.590 nan 8.190 nan 0.000 0.456 260 E N 0.041 120.169 120.200 -0.121 0.000 2.110 260 E HA -0.247 4.114 4.350 0.018 0.000 0.193 260 E C 2.123 178.712 176.600 -0.019 0.000 0.988 260 E CA 1.752 58.148 56.400 -0.007 0.000 0.804 260 E CB -0.329 29.535 29.700 0.273 0.000 0.745 260 E HN 0.534 nan 8.360 nan 0.000 0.458 261 M N -0.703 118.908 119.600 0.018 0.000 2.099 261 M HA -0.084 4.407 4.480 0.018 0.000 0.262 261 M C 2.096 178.385 176.300 -0.017 0.000 1.067 261 M CA 1.729 57.042 55.300 0.023 0.000 1.124 261 M CB -0.135 32.497 32.600 0.053 0.000 1.353 261 M HN 0.222 nan 8.290 nan 0.000 0.410 262 A N 0.633 123.437 122.820 -0.026 0.000 1.865 262 A HA -0.173 4.158 4.320 0.018 0.000 0.217 262 A C 1.987 179.468 177.584 -0.170 0.000 1.191 262 A CA 1.687 53.698 52.037 -0.044 0.000 0.623 262 A CB -1.159 17.847 19.000 0.011 0.000 0.826 262 A HN 0.569 nan 8.150 nan 0.000 0.444 263 L N -0.778 120.255 121.223 -0.317 0.000 2.046 263 L HA -0.210 4.141 4.340 0.018 0.000 0.208 263 L C 3.119 179.870 176.870 -0.199 0.000 1.077 263 L CA 1.105 55.734 54.840 -0.351 0.000 0.747 263 L CB -0.664 41.087 42.059 -0.512 0.000 0.896 263 L HN 0.447 nan 8.230 nan 0.000 0.432 264 A N 0.193 122.934 122.820 -0.131 0.000 1.908 264 A HA -0.288 4.043 4.320 0.018 0.000 0.218 264 A C 2.308 179.866 177.584 -0.044 0.000 1.181 264 A CA 2.080 54.080 52.037 -0.062 0.000 0.627 264 A CB -0.624 18.369 19.000 -0.012 0.000 0.818 264 A HN 0.575 nan 8.150 nan 0.000 0.445 265 E N -0.396 119.779 120.200 -0.041 0.000 2.077 265 E HA -0.236 4.125 4.350 0.018 0.000 0.193 265 E C 2.023 178.604 176.600 -0.031 0.000 0.989 265 E CA 1.069 57.457 56.400 -0.020 0.000 0.800 265 E CB -0.201 29.495 29.700 -0.006 0.000 0.746 265 E HN 0.510 nan 8.360 nan 0.000 0.452 266 R N 0.355 120.819 120.500 -0.061 0.000 2.115 266 R HA -0.097 4.254 4.340 0.018 0.000 0.230 266 R C 2.472 178.736 176.300 -0.061 0.000 1.111 266 R CA 1.304 57.368 56.100 -0.061 0.000 0.976 266 R CB -0.567 29.676 30.300 -0.095 0.000 0.870 266 R HN 0.153 nan 8.270 nan 0.000 0.445 267 R N 1.750 122.204 120.500 -0.076 0.000 2.066 267 R HA -0.108 4.243 4.340 0.018 0.000 0.232 267 R C 2.060 178.339 176.300 -0.035 0.000 1.131 267 R CA 1.818 57.879 56.100 -0.064 0.000 0.955 267 R CB -0.337 29.912 30.300 -0.085 0.000 0.851 267 R HN 0.315 nan 8.270 nan 0.000 0.432 268 E N -0.430 119.757 120.200 -0.022 0.000 2.106 268 E HA -0.170 4.191 4.350 0.018 0.000 0.192 268 E C 1.696 178.291 176.600 -0.009 0.000 0.984 268 E CA 1.115 57.508 56.400 -0.011 0.000 0.806 268 E CB -0.146 29.564 29.700 0.018 0.000 0.750 268 E HN 0.453 nan 8.360 nan 0.000 0.458 269 A N 1.377 124.192 122.820 -0.007 0.000 1.845 269 A HA -0.183 4.148 4.320 0.018 0.000 0.215 269 A C 2.167 179.746 177.584 -0.008 0.000 1.195 269 A CA 1.423 53.459 52.037 -0.001 0.000 0.616 269 A CB -0.893 18.106 19.000 -0.003 0.000 0.832 269 A HN 0.377 nan 8.150 nan 0.000 0.443 270 L N -0.033 121.177 121.223 -0.021 0.000 1.971 270 L HA -0.177 4.174 4.340 0.018 0.000 0.215 270 L C 2.431 179.290 176.870 -0.018 0.000 1.072 270 L CA 2.313 57.134 54.840 -0.033 0.000 0.758 270 L CB -0.747 41.289 42.059 -0.038 0.000 0.889 270 L HN 0.167 nan 8.230 nan 0.000 0.433 271 V N -0.296 119.601 119.914 -0.028 0.000 2.282 271 V HA -0.410 3.721 4.120 0.018 0.000 0.249 271 V C 2.580 178.649 176.094 -0.041 0.000 1.057 271 V CA 2.604 64.859 62.300 -0.075 0.000 1.032 271 V CB -0.441 31.220 31.823 -0.270 0.000 0.645 271 V HN 0.522 nan 8.190 nan 0.000 0.447 272 M N -0.989 118.611 119.600 0.001 0.000 2.132 272 M HA -0.176 4.315 4.480 0.018 0.000 0.263 272 M C 2.231 178.579 176.300 0.080 0.000 1.065 272 M CA 1.892 57.251 55.300 0.098 0.000 1.122 272 M CB -0.511 32.151 32.600 0.103 0.000 1.365 272 M HN 0.385 nan 8.290 nan 0.000 0.411 273 E N 1.061 121.287 120.200 0.044 0.000 2.204 273 E HA -0.157 4.204 4.350 0.018 0.000 0.195 273 E C 1.439 178.064 176.600 0.041 0.000 0.990 273 E CA 0.868 57.287 56.400 0.032 0.000 0.821 273 E CB 0.057 29.761 29.700 0.006 0.000 0.750 273 E HN 0.516 nan 8.360 nan 0.000 0.477 274 L N 0.029 121.289 121.223 0.063 0.000 2.628 274 L HA 0.182 4.533 4.340 0.018 0.000 0.229 274 L C 0.415 177.368 176.870 0.138 0.000 1.137 274 L CA -0.015 54.889 54.840 0.107 0.000 0.909 274 L CB 0.475 42.637 42.059 0.171 0.000 1.137 274 L HN -0.016 nan 8.230 nan 0.000 0.470 275 D N -0.550 119.925 120.400 0.126 0.000 3.453 275 D HA -0.003 4.649 4.640 0.018 0.000 0.312 275 D C 1.437 177.817 176.300 0.133 0.000 1.349 275 D CA 0.352 54.437 54.000 0.142 0.000 0.739 275 D CB 0.414 41.346 40.800 0.220 0.000 1.312 275 D HN 0.090 nan 8.370 nan 0.000 0.628 276 T N -1.790 112.818 114.554 0.090 0.000 2.760 276 T HA -0.230 4.131 4.350 0.018 0.000 0.269 276 T C 1.206 175.938 174.700 0.053 0.000 1.047 276 T CA 1.175 63.316 62.100 0.069 0.000 1.139 276 T CB -0.150 68.746 68.868 0.046 0.000 0.855 276 T HN 0.274 nan 8.240 nan 0.000 0.471 277 E N 1.231 121.457 120.200 0.043 0.000 2.512 277 E HA 0.074 4.435 4.350 0.018 0.000 0.195 277 E C 0.803 177.401 176.600 -0.004 0.000 1.083 277 E CA 0.108 56.518 56.400 0.017 0.000 0.873 277 E CB -0.009 29.698 29.700 0.011 0.000 0.897 277 E HN 0.593 nan 8.360 nan 0.000 0.514 278 N N -0.572 118.133 118.700 0.008 0.000 2.081 278 N HA 0.117 4.868 4.740 0.018 0.000 0.230 278 N C 0.938 176.403 175.510 -0.075 0.000 1.351 278 N CA 0.262 53.260 53.050 -0.087 0.000 0.840 278 N CB 0.938 39.341 38.487 -0.141 0.000 1.189 278 N HN 0.034 nan 8.380 nan 0.000 0.503 279 A N 1.231 124.096 122.820 0.074 0.000 1.940 279 A HA -0.054 4.277 4.320 0.018 0.000 0.219 279 A C 2.345 179.976 177.584 0.077 0.000 1.176 279 A CA 2.030 54.159 52.037 0.153 0.000 0.631 279 A CB -0.419 18.651 19.000 0.116 0.000 0.814 279 A HN 0.270 nan 8.150 nan 0.000 0.446 280 A N -0.121 122.703 122.820 0.007 0.000 1.908 280 A HA 0.104 4.435 4.320 0.018 0.000 0.218 280 A C 2.516 180.077 177.584 -0.039 0.000 1.181 280 A CA 2.246 54.277 52.037 -0.009 0.000 0.627 280 A CB -1.042 17.944 19.000 -0.023 0.000 0.818 280 A HN 1.122 nan 8.150 nan 0.000 0.445 281 A N -1.500 121.242 122.820 -0.130 0.000 1.933 281 A HA -0.075 4.256 4.320 0.018 0.000 0.218 281 A C 2.105 179.609 177.584 -0.134 0.000 1.175 281 A CA 1.467 53.391 52.037 -0.188 0.000 0.628 281 A CB -0.776 18.023 19.000 -0.334 0.000 0.814 281 A HN 0.664 nan 8.150 nan 0.000 0.444 282 Y N 0.795 121.099 120.300 0.005 0.000 2.220 282 Y HA -0.189 4.373 4.550 0.019 0.000 0.291 282 Y C 3.135 179.047 175.900 0.019 0.000 1.129 282 Y CA 1.248 59.357 58.100 0.014 0.000 1.161 282 Y CB -0.111 38.365 38.460 0.026 0.000 0.997 282 Y HN 0.488 nan 8.280 nan 0.000 0.522 283 S N -0.112 115.691 115.700 0.172 0.000 2.428 283 S HA -0.073 4.408 4.470 0.018 0.000 0.230 283 S C 1.874 176.514 174.600 0.067 0.000 1.014 283 S CA 0.646 58.908 58.200 0.104 0.000 0.957 283 S CB -0.374 62.873 63.200 0.078 0.000 0.784 283 S HN 0.325 nan 8.310 nan 0.000 0.499 284 A N 0.706 123.555 122.820 0.049 0.000 2.218 284 A HA 0.580 4.911 4.320 0.018 0.000 0.209 284 A C 1.833 179.434 177.584 0.028 0.000 1.168 284 A CA 0.561 52.613 52.037 0.026 0.000 0.804 284 A CB -1.020 17.983 19.000 0.005 0.000 0.834 284 A HN 1.477 nan 8.150 nan 0.000 0.482 285 G N -0.792 108.035 108.800 0.046 0.000 2.162 285 G HA2 -0.348 3.623 3.960 0.018 0.000 0.260 285 G HA3 -0.348 3.623 3.960 0.018 0.000 0.260 285 G C 1.067 175.978 174.900 0.019 0.000 0.976 285 G CA 1.507 46.633 45.100 0.045 0.000 0.655 285 G HN 1.264 nan 8.290 nan 0.000 0.533 286 T N -2.972 111.579 114.554 -0.005 0.000 3.055 286 T HA 0.321 4.682 4.350 0.018 0.000 0.265 286 T C 0.935 175.609 174.700 -0.044 0.000 1.111 286 T CA 1.651 63.735 62.100 -0.028 0.000 1.118 286 T CB 0.333 69.175 68.868 -0.045 0.000 0.909 286 T HN 0.522 nan 8.240 nan 0.000 0.501 287 T N 4.207 118.734 114.554 -0.045 0.000 2.879 287 T HA 0.498 4.859 4.350 0.018 0.000 0.290 287 T C -2.953 171.788 174.700 0.068 0.000 0.993 287 T CA -1.337 60.730 62.100 -0.054 0.000 0.975 287 T CB 2.213 70.943 68.868 -0.230 0.000 0.981 287 T HN 0.096 nan 8.240 nan 0.000 0.439 288 P HA 0.148 nan 4.420 nan 0.000 0.271 288 P C 0.773 178.112 177.300 0.065 0.000 1.216 288 P CA -0.418 62.703 63.100 0.034 0.000 0.776 288 P CB 0.773 32.440 31.700 -0.055 0.000 0.881 289 M N 3.375 123.000 119.600 0.041 0.000 2.337 289 M HA -0.191 4.300 4.480 0.018 0.000 0.261 289 M C 1.910 177.961 176.300 -0.415 0.000 1.067 289 M CA 2.058 57.350 55.300 -0.014 0.000 1.074 289 M CB -0.931 31.826 32.600 0.262 0.000 1.395 289 M HN 0.459 nan 8.290 nan 0.000 0.431 290 S N -1.064 114.080 115.700 -0.926 0.000 2.469 290 S HA -0.140 4.341 4.470 0.018 0.000 0.238 290 S C 1.613 175.892 174.600 -0.535 0.000 0.998 290 S CA 0.702 58.055 58.200 -1.413 0.000 0.957 290 S CB -0.487 62.128 63.200 -0.975 0.000 0.764 290 S HN 0.546 nan 8.310 nan 0.000 0.514 291 Q N 1.369 121.037 119.800 -0.220 0.000 2.389 291 Q HA 0.225 4.576 4.340 0.018 0.000 0.204 291 Q C 0.955 176.951 176.000 -0.005 0.000 0.944 291 Q CA 0.303 56.069 55.803 -0.062 0.000 0.908 291 Q CB -0.400 28.351 28.738 0.022 0.000 1.002 291 Q HN 0.598 nan 8.270 nan 0.000 0.493 292 S N 1.010 116.706 115.700 -0.007 0.000 2.549 292 S HA 0.062 4.543 4.470 0.018 0.000 0.283 292 S C 1.132 175.699 174.600 -0.055 0.000 1.320 292 S CA -0.348 57.837 58.200 -0.024 0.000 1.058 292 S CB 1.076 64.191 63.200 -0.142 0.000 0.882 292 S HN 0.323 nan 8.310 nan 0.000 0.498 293 R N 3.449 123.817 120.500 -0.220 0.000 2.193 293 R HA -0.025 4.326 4.340 0.018 0.000 0.229 293 R C 0.316 176.433 176.300 -0.305 0.000 1.110 293 R CA 1.576 57.463 56.100 -0.355 0.000 0.988 293 R CB -0.201 29.714 30.300 -0.641 0.000 0.871 293 R HN 0.779 nan 8.270 nan 0.000 0.458 294 F N -0.629 119.365 119.950 0.072 0.000 2.837 294 F HA 0.186 4.725 4.527 0.020 0.000 0.298 294 F C 0.655 176.547 175.800 0.154 0.000 1.161 294 F CA -0.937 57.114 58.000 0.085 0.000 1.353 294 F CB 0.322 39.290 39.000 -0.054 0.000 0.951 294 F HN -0.024 nan 8.300 nan 0.000 0.508 295 F N 1.269 121.294 119.950 0.125 0.000 2.365 295 F HA -0.152 4.387 4.527 0.019 0.000 0.300 295 F C 1.561 177.431 175.800 0.116 0.000 1.090 295 F CA 1.522 59.569 58.000 0.079 0.000 1.408 295 F CB -0.021 39.001 39.000 0.036 0.000 1.060 295 F HN 0.003 nan 8.300 nan 0.000 0.534 296 D N -1.589 118.910 120.400 0.165 0.000 2.462 296 D HA 0.006 4.657 4.640 0.018 0.000 0.221 296 D C -0.560 175.855 176.300 0.192 0.000 1.173 296 D CA -0.185 53.869 54.000 0.090 0.000 0.831 296 D CB -0.318 40.560 40.800 0.130 0.000 1.001 296 D HN 0.170 nan 8.370 nan 0.000 0.499 297 Y N 1.976 122.310 120.300 0.057 0.000 2.359 297 Y HA 0.275 4.836 4.550 0.018 0.000 0.330 297 Y C -2.086 173.686 175.900 -0.214 0.000 1.143 297 Y CA -2.323 55.757 58.100 -0.033 0.000 1.318 297 Y CB 0.610 39.050 38.460 -0.034 0.000 1.234 297 Y HN 0.032 nan 8.280 nan 0.000 0.522 298 P HA 0.043 nan 4.420 nan 0.000 0.266 298 P C -1.087 175.666 177.300 -0.911 0.000 1.215 298 P CA 0.262 62.701 63.100 -1.103 0.000 0.763 298 P CB 0.672 31.574 31.700 -1.330 0.000 0.806 299 V N 1.324 120.728 119.914 -0.849 0.000 2.715 299 V HA 0.708 4.839 4.120 0.018 0.000 0.310 299 V C -0.823 174.759 176.094 -0.853 0.000 1.054 299 V CA -1.041 60.884 62.300 -0.626 0.000 0.928 299 V CB 1.694 33.330 31.823 -0.312 0.000 1.007 299 V HN 0.458 nan 8.190 nan 0.000 0.437 300 W N 1.756 123.032 121.300 -0.040 0.000 2.850 300 W HA 0.700 5.374 4.660 0.023 0.000 0.349 300 W C 1.013 177.448 176.519 -0.140 0.000 1.133 300 W CA -0.890 56.447 57.345 -0.014 0.000 1.117 300 W CB 1.844 31.318 29.460 0.024 0.000 1.442 300 W HN 0.473 nan 8.180 nan 0.000 0.575 301 L N 1.081 122.343 121.223 0.065 0.000 2.093 301 L HA -0.003 4.348 4.340 0.018 0.000 0.208 301 L C 0.232 177.077 176.870 -0.041 0.000 1.085 301 L CA 0.918 55.590 54.840 -0.279 0.000 0.755 301 L CB -0.592 41.009 42.059 -0.765 0.000 0.904 301 L HN 0.134 nan 8.230 nan 0.000 0.435 302 V N -1.039 118.929 119.914 0.090 0.000 2.686 302 V HA 0.514 4.645 4.120 0.018 0.000 0.306 302 V C 0.675 176.831 176.094 0.103 0.000 1.065 302 V CA -0.351 62.022 62.300 0.122 0.000 0.894 302 V CB 1.346 33.264 31.823 0.158 0.000 1.004 302 V HN 0.344 nan 8.190 nan 0.000 0.424 303 G N 3.073 111.920 108.800 0.078 0.000 2.233 303 G HA2 -0.241 3.730 3.960 0.018 0.000 0.270 303 G HA3 -0.241 3.730 3.960 0.018 0.000 0.270 303 G C 0.179 175.130 174.900 0.085 0.000 1.011 303 G CA 0.474 45.607 45.100 0.055 0.000 0.762 303 G HN 1.059 nan 8.290 nan 0.000 0.511 304 D N -1.507 118.980 120.400 0.146 0.000 2.837 304 D HA -0.178 4.473 4.640 0.018 0.000 0.230 304 D C 0.625 177.098 176.300 0.288 0.000 1.152 304 D CA 2.136 56.264 54.000 0.215 0.000 0.736 304 D CB -1.322 39.554 40.800 0.125 0.000 1.084 304 D HN 1.277 nan 8.370 nan 0.000 0.429 305 K N -1.309 119.215 120.400 0.206 0.000 2.542 305 K HA 0.549 4.880 4.320 0.018 0.000 0.259 305 K C -0.608 175.673 176.600 -0.531 0.000 0.932 305 K CA -1.239 54.989 56.287 -0.097 0.000 0.820 305 K CB 1.945 34.397 32.500 -0.080 0.000 1.345 305 K HN -0.053 nan 8.250 nan 0.000 0.432 306 L N 2.582 123.084 121.223 -1.202 0.000 2.525 306 L HA 0.239 4.590 4.340 0.018 0.000 0.278 306 L C -0.448 176.114 176.870 -0.513 0.000 1.218 306 L CA 1.593 55.644 54.840 -1.314 0.000 0.878 306 L CB 0.496 41.723 42.059 -1.387 0.000 1.127 306 L HN 0.990 nan 8.230 nan 0.000 0.492 307 T N 1.354 115.733 114.554 -0.291 0.000 2.787 307 T HA 0.374 4.736 4.350 0.018 0.000 0.297 307 T C 1.266 175.956 174.700 -0.015 0.000 1.221 307 T CA -0.181 61.873 62.100 -0.077 0.000 1.006 307 T CB 0.343 69.246 68.868 0.057 0.000 1.328 307 T HN 0.635 nan 8.240 nan 0.000 0.509 308 I N -0.450 120.149 120.570 0.047 0.000 2.530 308 I HA 0.081 4.262 4.170 0.018 0.000 0.257 308 I C 2.546 178.734 176.117 0.118 0.000 1.179 308 I CA 1.353 62.674 61.300 0.036 0.000 1.440 308 I CB -0.957 37.038 38.000 -0.008 0.000 1.087 308 I HN 0.684 nan 8.210 nan 0.000 0.440 309 A N 1.732 124.677 122.820 0.208 0.000 1.933 309 A HA -0.192 4.139 4.320 0.018 0.000 0.218 309 A C 2.016 179.857 177.584 0.429 0.000 1.175 309 A CA 2.081 54.321 52.037 0.338 0.000 0.628 309 A CB -0.590 18.633 19.000 0.372 0.000 0.814 309 A HN 0.546 nan 8.150 nan 0.000 0.444 310 D N 0.134 120.725 120.400 0.317 0.000 2.110 310 D HA -0.063 4.588 4.640 0.018 0.000 0.202 310 D C 1.982 178.375 176.300 0.154 0.000 0.975 310 D CA 1.089 55.318 54.000 0.382 0.000 0.839 310 D CB -0.419 40.570 40.800 0.314 0.000 0.996 310 D HN 0.416 nan 8.370 nan 0.000 0.464 311 L N 1.267 122.510 121.223 0.033 0.000 2.189 311 L HA -0.176 4.176 4.340 0.018 0.000 0.214 311 L C 2.591 179.486 176.870 0.042 0.000 1.097 311 L CA 0.815 55.644 54.840 -0.018 0.000 0.764 311 L CB -0.446 41.579 42.059 -0.056 0.000 0.900 311 L HN -0.021 nan 8.230 nan 0.000 0.436 312 A N -0.258 122.609 122.820 0.077 0.000 1.972 312 A HA -0.175 4.156 4.320 0.018 0.000 0.219 312 A C 1.955 179.558 177.584 0.031 0.000 1.169 312 A CA 1.435 53.475 52.037 0.005 0.000 0.635 312 A CB -0.608 18.319 19.000 -0.122 0.000 0.810 312 A HN 0.346 nan 8.150 nan 0.000 0.446 313 F N -1.328 118.692 119.950 0.118 0.000 2.270 313 F HA -0.038 4.500 4.527 0.019 0.000 0.295 313 F C 2.363 178.273 175.800 0.183 0.000 1.087 313 F CA 1.071 59.172 58.000 0.170 0.000 1.365 313 F CB -0.490 38.574 39.000 0.107 0.000 1.056 313 F HN 0.109 nan 8.300 nan 0.000 0.506 314 V N 2.000 122.001 119.914 0.144 0.000 2.324 314 V HA -0.221 3.910 4.120 0.018 0.000 0.250 314 V C -0.674 175.478 176.094 0.097 0.000 1.060 314 V CA 2.227 64.559 62.300 0.054 0.000 1.042 314 V CB -1.142 30.634 31.823 -0.079 0.000 0.650 314 V HN 0.117 nan 8.190 nan 0.000 0.450 315 P HA -0.092 nan 4.420 nan 0.000 0.218 315 P C 0.887 178.098 177.300 -0.148 0.000 1.149 315 P CA 1.781 64.838 63.100 -0.073 0.000 0.817 315 P CB -0.162 31.469 31.700 -0.115 0.000 0.785 316 W N -0.467 120.922 121.300 0.148 0.000 2.523 316 W HA 0.104 4.774 4.660 0.016 0.000 0.278 316 W C 2.000 178.672 176.519 0.255 0.000 1.236 316 W CA 0.483 57.932 57.345 0.174 0.000 1.306 316 W CB -1.415 28.148 29.460 0.171 0.000 1.101 316 W HN -0.042 nan 8.180 nan 0.000 0.577 317 N N 0.614 119.625 118.700 0.519 0.000 2.272 317 N HA -0.181 4.570 4.740 0.018 0.000 0.185 317 N C 1.170 176.821 175.510 0.234 0.000 1.014 317 N CA 1.005 54.320 53.050 0.442 0.000 0.870 317 N CB -0.257 38.453 38.487 0.370 0.000 0.975 317 N HN 0.134 nan 8.380 nan 0.000 0.433 318 N N 0.395 119.179 118.700 0.141 0.000 2.459 318 N HA -0.064 4.687 4.740 0.018 0.000 0.181 318 N C 1.635 177.172 175.510 0.045 0.000 1.046 318 N CA 0.718 53.799 53.050 0.052 0.000 0.904 318 N CB 0.176 38.640 38.487 -0.037 0.000 0.964 318 N HN 0.272 nan 8.380 nan 0.000 0.444 319 V N -2.015 117.947 119.914 0.081 0.000 3.621 319 V HA 0.129 4.260 4.120 0.018 0.000 0.263 319 V C 2.011 178.192 176.094 0.145 0.000 1.272 319 V CA 0.256 62.606 62.300 0.083 0.000 1.080 319 V CB -0.576 31.271 31.823 0.041 0.000 0.816 319 V HN 0.046 nan 8.190 nan 0.000 0.451 320 V N 0.961 120.982 119.914 0.178 0.000 3.140 320 V HA -0.190 3.941 4.120 0.018 0.000 0.269 320 V C 2.127 178.287 176.094 0.111 0.000 1.149 320 V CA 2.124 64.516 62.300 0.153 0.000 1.162 320 V CB -1.373 30.513 31.823 0.105 0.000 0.756 320 V HN 0.712 nan 8.190 nan 0.000 0.523 321 D N 0.576 121.036 120.400 0.100 0.000 2.269 321 D HA -0.177 4.474 4.640 0.018 0.000 0.208 321 D C 2.069 178.433 176.300 0.107 0.000 0.963 321 D CA 0.894 54.945 54.000 0.086 0.000 0.864 321 D CB -0.555 40.286 40.800 0.069 0.000 0.936 321 D HN 0.464 nan 8.370 nan 0.000 0.505 322 R N 0.390 120.974 120.500 0.139 0.000 2.189 322 R HA 0.062 4.413 4.340 0.018 0.000 0.223 322 R C 1.751 178.196 176.300 0.241 0.000 1.092 322 R CA 0.913 57.139 56.100 0.211 0.000 0.989 322 R CB -0.226 30.220 30.300 0.243 0.000 0.876 322 R HN 0.440 nan 8.270 nan 0.000 0.457 323 I N -3.763 116.901 120.570 0.156 0.000 3.889 323 I HA 0.397 4.578 4.170 0.018 0.000 0.332 323 I C 0.490 176.651 176.117 0.074 0.000 1.493 323 I CA 0.111 61.465 61.300 0.091 0.000 1.158 323 I CB 0.651 38.710 38.000 0.098 0.000 1.117 323 I HN 0.103 nan 8.210 nan 0.000 0.411 324 G N 2.191 111.039 108.800 0.081 0.000 2.148 324 G HA2 -0.242 3.730 3.960 0.018 0.000 0.254 324 G HA3 -0.242 3.730 3.960 0.018 0.000 0.254 324 G C -0.270 174.667 174.900 0.062 0.000 0.981 324 G CA 0.018 45.155 45.100 0.062 0.000 0.670 324 G HN 0.366 nan 8.290 nan 0.000 0.528 325 I N 0.985 121.598 120.570 0.072 0.000 2.315 325 I HA 0.359 4.540 4.170 0.018 0.000 0.291 325 I C 0.255 176.408 176.117 0.060 0.000 1.006 325 I CA -1.462 59.884 61.300 0.077 0.000 1.265 325 I CB 1.451 39.489 38.000 0.065 0.000 1.387 325 I HN 0.212 nan 8.210 nan 0.000 0.475 326 N N 5.811 124.540 118.700 0.050 0.000 2.527 326 N HA 0.364 5.115 4.740 0.018 0.000 0.236 326 N C 1.022 176.562 175.510 0.051 0.000 0.999 326 N CA -0.197 52.869 53.050 0.027 0.000 0.935 326 N CB 0.644 39.122 38.487 -0.015 0.000 1.132 326 N HN 0.575 nan 8.380 nan 0.000 0.511 327 I N 2.502 123.135 120.570 0.105 0.000 2.252 327 I HA -0.234 3.948 4.170 0.018 0.000 0.245 327 I C 2.354 178.545 176.117 0.125 0.000 1.102 327 I CA 0.855 62.288 61.300 0.222 0.000 1.385 327 I CB -0.081 38.070 38.000 0.251 0.000 1.064 327 I HN 0.637 nan 8.210 nan 0.000 0.414 328 K N 1.474 121.824 120.400 -0.083 0.000 2.044 328 K HA -0.219 4.112 4.320 0.018 0.000 0.210 328 K C 2.052 178.473 176.600 -0.298 0.000 1.049 328 K CA 1.826 57.783 56.287 -0.550 0.000 0.927 328 K CB -0.071 31.965 32.500 -0.772 0.000 0.713 328 K HN 0.275 nan 8.250 nan 0.000 0.443 329 I N 0.242 120.698 120.570 -0.189 0.000 2.400 329 I HA -0.152 4.029 4.170 0.018 0.000 0.248 329 I C 1.989 177.997 176.117 -0.181 0.000 1.109 329 I CA 0.958 62.166 61.300 -0.153 0.000 1.425 329 I CB -0.108 37.817 38.000 -0.125 0.000 1.094 329 I HN 0.255 nan 8.210 nan 0.000 0.425 330 E N 0.442 120.492 120.200 -0.250 0.000 2.158 330 E HA -0.061 4.300 4.350 0.018 0.000 0.191 330 E C -0.202 175.832 176.600 -0.943 0.000 0.982 330 E CA 0.997 57.027 56.400 -0.616 0.000 0.823 330 E CB 0.205 29.441 29.700 -0.774 0.000 0.766 330 E HN 0.334 nan 8.360 nan 0.000 0.468 331 F N -0.505 119.471 119.950 0.044 0.000 2.769 331 F HA 0.285 4.824 4.527 0.020 0.000 0.358 331 F C -2.189 173.678 175.800 0.111 0.000 1.285 331 F CA -2.173 55.879 58.000 0.087 0.000 1.199 331 F CB 1.507 40.592 39.000 0.141 0.000 1.558 331 F HN -0.154 nan 8.300 nan 0.000 0.583 332 P HA -0.219 nan 4.420 nan 0.000 0.215 332 P C 1.613 179.018 177.300 0.176 0.000 1.163 332 P CA 1.678 64.876 63.100 0.164 0.000 0.894 332 P CB 0.402 32.168 31.700 0.110 0.000 0.791 333 E N -0.708 119.554 120.200 0.104 0.000 2.110 333 E HA -0.101 4.260 4.350 0.018 0.000 0.193 333 E C 2.098 178.748 176.600 0.083 0.000 0.988 333 E CA 0.904 57.310 56.400 0.010 0.000 0.804 333 E CB -1.000 28.658 29.700 -0.070 0.000 0.745 333 E HN 0.107 nan 8.360 nan 0.000 0.458 334 V N 0.849 120.881 119.914 0.196 0.000 2.427 334 V HA -0.239 3.892 4.120 0.018 0.000 0.248 334 V C 2.159 178.516 176.094 0.439 0.000 1.051 334 V CA 1.508 64.023 62.300 0.359 0.000 1.048 334 V CB -0.626 31.447 31.823 0.417 0.000 0.666 334 V HN 0.217 nan 8.190 nan 0.000 0.456 335 Y N 1.439 121.871 120.300 0.221 0.000 2.097 335 Y HA -0.257 4.305 4.550 0.019 0.000 0.282 335 Y C 2.504 178.454 175.900 0.082 0.000 1.152 335 Y CA 1.882 60.067 58.100 0.142 0.000 1.136 335 Y CB -0.290 38.225 38.460 0.093 0.000 0.975 335 Y HN 0.152 nan 8.280 nan 0.000 0.498 336 K N -1.180 119.217 120.400 -0.006 0.000 2.026 336 K HA -0.252 4.079 4.320 0.018 0.000 0.208 336 K C 1.959 178.508 176.600 -0.086 0.000 1.048 336 K CA 1.710 57.889 56.287 -0.179 0.000 0.929 336 K CB -0.804 31.632 32.500 -0.107 0.000 0.713 336 K HN 0.513 nan 8.250 nan 0.000 0.439 337 W N 2.008 123.217 121.300 -0.152 0.000 2.338 337 W HA -0.209 4.461 4.660 0.017 0.000 0.304 337 W C 1.925 178.424 176.519 -0.033 0.000 1.212 337 W CA 1.846 59.116 57.345 -0.124 0.000 1.264 337 W CB -0.660 28.721 29.460 -0.132 0.000 1.142 337 W HN -0.094 nan 8.180 nan 0.000 0.512 338 T N 1.117 115.678 114.554 0.012 0.000 2.857 338 T HA -0.155 4.206 4.350 0.018 0.000 0.266 338 T C 1.827 176.412 174.700 -0.191 0.000 1.048 338 T CA 1.567 63.567 62.100 -0.167 0.000 1.139 338 T CB -0.198 68.649 68.868 -0.034 0.000 0.874 338 T HN -0.007 nan 8.240 nan 0.000 0.455 339 K N 0.688 120.903 120.400 -0.309 0.000 2.097 339 K HA -0.095 4.236 4.320 0.018 0.000 0.206 339 K C 2.103 178.556 176.600 -0.245 0.000 1.049 339 K CA 1.170 57.238 56.287 -0.365 0.000 0.933 339 K CB -0.467 31.684 32.500 -0.581 0.000 0.717 339 K HN 0.492 nan 8.250 nan 0.000 0.442 340 H N 0.618 119.612 119.070 -0.127 0.000 2.321 340 H HA 0.023 4.590 4.556 0.019 0.000 0.300 340 H C 2.222 177.559 175.328 0.015 0.000 1.087 340 H CA 1.331 57.349 56.048 -0.049 0.000 1.319 340 H CB -0.111 29.614 29.762 -0.061 0.000 1.379 340 H HN 0.167 nan 8.280 nan 0.000 0.501 341 M N -0.449 119.223 119.600 0.121 0.000 2.159 341 M HA -0.140 4.351 4.480 0.018 0.000 0.263 341 M C 1.983 178.274 176.300 -0.015 0.000 1.063 341 M CA 1.124 56.447 55.300 0.039 0.000 1.110 341 M CB -0.082 32.466 32.600 -0.086 0.000 1.374 341 M HN 0.118 nan 8.290 nan 0.000 0.411 342 M N -0.448 119.124 119.600 -0.047 0.000 2.630 342 M HA -0.065 4.426 4.480 0.018 0.000 0.254 342 M C 1.603 177.884 176.300 -0.032 0.000 1.092 342 M CA 1.310 56.580 55.300 -0.050 0.000 1.087 342 M CB -0.868 31.689 32.600 -0.072 0.000 1.453 342 M HN 0.252 nan 8.290 nan 0.000 0.509 343 R N -0.283 120.209 120.500 -0.014 0.000 2.280 343 R HA 0.130 4.481 4.340 0.018 0.000 0.195 343 R C 0.352 176.659 176.300 0.012 0.000 0.935 343 R CA -0.043 56.056 56.100 -0.001 0.000 1.033 343 R CB 0.221 30.529 30.300 0.013 0.000 0.964 343 R HN 0.334 nan 8.270 nan 0.000 0.489 344 R N 1.571 122.079 120.500 0.014 0.000 2.449 344 R HA 0.021 4.372 4.340 0.018 0.000 0.296 344 R C -1.833 174.469 176.300 0.002 0.000 1.047 344 R CA -1.318 54.786 56.100 0.007 0.000 1.018 344 R CB 0.256 30.551 30.300 -0.007 0.000 0.962 344 R HN -0.082 nan 8.270 nan 0.000 0.428 345 P HA -0.264 nan 4.420 nan 0.000 0.214 345 P C 0.964 178.272 177.300 0.013 0.000 1.163 345 P CA 1.676 64.781 63.100 0.008 0.000 0.889 345 P CB 0.170 31.875 31.700 0.009 0.000 0.790 346 A N -0.823 122.001 122.820 0.006 0.000 1.940 346 A HA -0.165 4.166 4.320 0.018 0.000 0.219 346 A C 2.311 179.910 177.584 0.025 0.000 1.176 346 A CA 1.865 53.912 52.037 0.016 0.000 0.631 346 A CB -1.712 17.284 19.000 -0.008 0.000 0.814 346 A HN 0.065 nan 8.150 nan 0.000 0.446 347 V N -0.132 119.786 119.914 0.007 0.000 2.548 347 V HA -0.201 3.930 4.120 0.018 0.000 0.249 347 V C 2.325 178.433 176.094 0.023 0.000 1.055 347 V CA 1.756 64.063 62.300 0.011 0.000 1.065 347 V CB -0.573 31.242 31.823 -0.013 0.000 0.681 347 V HN 0.567 nan 8.190 nan 0.000 0.462 348 I N -0.083 120.497 120.570 0.016 0.000 2.353 348 I HA -0.176 4.005 4.170 0.018 0.000 0.248 348 I C 2.533 178.671 176.117 0.036 0.000 1.119 348 I CA 1.205 62.514 61.300 0.014 0.000 1.417 348 I CB -0.248 37.756 38.000 0.006 0.000 1.078 348 I HN 0.229 nan 8.210 nan 0.000 0.421 349 K N 1.750 122.178 120.400 0.047 0.000 2.026 349 K HA -0.136 4.195 4.320 0.018 0.000 0.208 349 K C 2.042 178.706 176.600 0.108 0.000 1.048 349 K CA 1.897 58.222 56.287 0.064 0.000 0.929 349 K CB -0.366 32.171 32.500 0.062 0.000 0.713 349 K HN 0.257 nan 8.250 nan 0.000 0.439 350 A N 0.103 123.005 122.820 0.136 0.000 1.898 350 A HA -0.046 4.285 4.320 0.018 0.000 0.216 350 A C 1.931 179.680 177.584 0.274 0.000 1.181 350 A CA 1.229 53.397 52.037 0.218 0.000 0.620 350 A CB -0.580 18.535 19.000 0.193 0.000 0.819 350 A HN 0.289 nan 8.150 nan 0.000 0.442 351 L N 0.062 121.392 121.223 0.178 0.000 2.450 351 L HA -0.086 4.265 4.340 0.018 0.000 0.224 351 L C 2.441 179.363 176.870 0.085 0.000 1.149 351 L CA 1.216 56.120 54.840 0.106 0.000 0.816 351 L CB -0.721 41.307 42.059 -0.052 0.000 0.932 351 L HN 0.354 nan 8.230 nan 0.000 0.449 352 R N -0.325 120.250 120.500 0.125 0.000 2.064 352 R HA 0.115 4.466 4.340 0.018 0.000 0.228 352 R C 0.852 177.279 176.300 0.212 0.000 1.144 352 R CA 0.980 57.142 56.100 0.103 0.000 0.932 352 R CB -0.532 29.814 30.300 0.077 0.000 0.833 352 R HN 0.359 nan 8.270 nan 0.000 0.429 353 G N 2.616 111.585 108.800 0.282 0.000 2.871 353 G HA2 -0.143 3.828 3.960 0.018 0.000 0.262 353 G HA3 -0.143 3.828 3.960 0.018 0.000 0.262 353 G C -0.343 174.729 174.900 0.286 0.000 1.126 353 G CA -0.067 45.266 45.100 0.387 0.000 1.130 353 G HN 0.340 nan 8.290 nan 0.000 0.549 354 E N 0.000 120.304 120.200 0.174 0.000 2.725 354 E HA 0.000 4.361 4.350 0.018 0.000 0.291 354 E CA 0.000 56.464 56.400 0.107 0.000 0.976 354 E CB 0.000 29.714 29.700 0.024 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440