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 1g6w_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 0.000 175.331 175.328 0.004 0.000 0.993 96 H CA 0.000 56.049 56.048 0.002 0.000 1.023 96 H CB 0.000 29.768 29.762 0.011 0.000 1.292 97 V N 1.460 121.439 119.914 0.109 0.000 2.513 97 V HA 0.430 4.561 4.120 0.020 0.000 0.299 97 V C -0.145 175.910 176.094 -0.064 0.000 1.035 97 V CA -0.379 61.943 62.300 0.038 0.000 0.889 97 V CB 1.975 33.849 31.823 0.084 0.000 0.988 97 V HN 0.629 nan 8.190 nan 0.000 0.440 98 E N 3.586 123.746 120.200 -0.067 0.000 2.302 98 E HA 0.453 4.814 4.350 0.020 0.000 0.263 98 E C -1.185 175.377 176.600 -0.064 0.000 0.897 98 E CA -0.562 55.748 56.400 -0.149 0.000 0.809 98 E CB 1.153 30.808 29.700 -0.076 0.000 1.270 98 E HN 0.654 nan 8.360 nan 0.000 0.410 99 Y N 2.205 122.493 120.300 -0.021 0.000 2.685 99 Y HA 0.500 5.062 4.550 0.021 0.000 0.257 99 Y C 0.720 176.634 175.900 0.023 0.000 1.053 99 Y CA -0.675 57.415 58.100 -0.018 0.000 1.106 99 Y CB -0.152 38.276 38.460 -0.054 0.000 1.193 99 Y HN 0.232 nan 8.280 nan 0.000 0.602 100 S N 1.214 116.917 115.700 0.006 0.000 2.382 100 S HA -0.206 4.276 4.470 0.020 0.000 0.228 100 S C 2.114 176.791 174.600 0.129 0.000 1.027 100 S CA 1.874 60.101 58.200 0.045 0.000 0.991 100 S CB -0.163 63.024 63.200 -0.021 0.000 0.823 100 S HN 0.779 nan 8.310 nan 0.000 0.469 101 R N 1.174 121.746 120.500 0.120 0.000 2.115 101 R HA 0.016 4.368 4.340 0.020 0.000 0.230 101 R C 1.723 178.157 176.300 0.224 0.000 1.111 101 R CA 1.213 57.394 56.100 0.135 0.000 0.976 101 R CB -0.554 29.799 30.300 0.089 0.000 0.870 101 R HN 0.272 nan 8.270 nan 0.000 0.445 102 I N 1.889 122.623 120.570 0.273 0.000 2.252 102 I HA -0.154 4.028 4.170 0.020 0.000 0.245 102 I C 1.899 178.353 176.117 0.561 0.000 1.102 102 I CA 1.516 63.063 61.300 0.412 0.000 1.385 102 I CB -1.385 36.803 38.000 0.314 0.000 1.064 102 I HN 0.238 nan 8.210 nan 0.000 0.414 103 T N 1.164 115.966 114.554 0.413 0.000 2.788 103 T HA -0.133 4.228 4.350 0.020 0.000 0.268 103 T C 1.971 176.858 174.700 0.312 0.000 1.044 103 T CA 1.069 63.381 62.100 0.353 0.000 1.139 103 T CB -0.014 69.016 68.868 0.271 0.000 0.867 103 T HN 0.162 nan 8.240 nan 0.000 0.454 104 K N 0.893 121.442 120.400 0.249 0.000 2.057 104 K HA 0.029 4.361 4.320 0.020 0.000 0.206 104 K C 1.943 178.636 176.600 0.157 0.000 1.050 104 K CA 0.854 57.241 56.287 0.166 0.000 0.935 104 K CB -0.878 31.696 32.500 0.123 0.000 0.715 104 K HN 0.415 nan 8.250 nan 0.000 0.439 105 F N 1.229 121.236 119.950 0.095 0.000 2.063 105 F HA -0.250 4.287 4.527 0.016 0.000 0.298 105 F C 1.939 177.711 175.800 -0.048 0.000 1.109 105 F CA 1.572 59.558 58.000 -0.023 0.000 1.212 105 F CB -0.672 38.271 39.000 -0.095 0.000 0.973 105 F HN -0.086 nan 8.300 nan 0.000 0.480 106 F N 0.560 120.460 119.950 -0.084 0.000 2.333 106 F HA -0.143 4.394 4.527 0.017 0.000 0.300 106 F C 2.347 178.044 175.800 -0.172 0.000 1.083 106 F CA 1.432 59.323 58.000 -0.181 0.000 1.395 106 F CB -0.596 38.453 39.000 0.082 0.000 1.056 106 F HN 0.135 nan 8.300 nan 0.000 0.529 107 Q N 0.051 119.877 119.800 0.043 0.000 2.424 107 Q HA -0.033 4.319 4.340 0.020 0.000 0.204 107 Q C 0.206 176.164 176.000 -0.070 0.000 0.933 107 Q CA 0.617 56.425 55.803 0.007 0.000 0.929 107 Q CB 0.091 28.854 28.738 0.041 0.000 1.037 107 Q HN 0.519 nan 8.270 nan 0.000 0.511 108 E N 0.169 120.279 120.200 -0.151 0.000 4.129 108 E HA 0.222 4.584 4.350 0.020 0.000 0.222 108 E C -0.898 175.509 176.600 -0.322 0.000 1.179 108 E CA -0.239 56.057 56.400 -0.173 0.000 1.334 108 E CB 0.412 30.052 29.700 -0.100 0.000 1.202 108 E HN 0.031 nan 8.360 nan 0.000 0.428 109 Q N 1.765 121.309 119.800 -0.426 0.000 2.327 109 Q HA 0.264 4.615 4.340 0.020 0.000 0.254 109 Q C -2.156 173.556 176.000 -0.480 0.000 0.952 109 Q CA -1.847 53.582 55.803 -0.623 0.000 0.884 109 Q CB 0.748 29.150 28.738 -0.559 0.000 1.224 109 Q HN 0.271 nan 8.270 nan 0.000 0.422 110 P HA -0.035 nan 4.420 nan 0.000 0.269 110 P C -0.076 176.984 177.300 -0.400 0.000 1.209 110 P CA 0.209 63.030 63.100 -0.465 0.000 0.776 110 P CB 0.589 32.013 31.700 -0.460 0.000 0.876 111 L N 0.372 121.481 121.223 -0.191 0.000 2.418 111 L HA 0.028 4.380 4.340 0.020 0.000 0.218 111 L C 1.467 178.308 176.870 -0.048 0.000 1.125 111 L CA 0.784 55.565 54.840 -0.098 0.000 0.835 111 L CB -0.352 41.667 42.059 -0.067 0.000 0.953 111 L HN 0.543 nan 8.230 nan 0.000 0.454 112 E N -0.321 119.850 120.200 -0.048 0.000 2.442 112 E HA 0.519 4.881 4.350 0.020 0.000 0.261 112 E C 0.252 176.848 176.600 -0.007 0.000 0.935 112 E CA 0.063 56.447 56.400 -0.028 0.000 0.856 112 E CB 1.143 30.841 29.700 -0.003 0.000 1.571 112 E HN -0.010 nan 8.360 nan 0.000 0.431 113 G N -0.561 108.180 108.800 -0.098 0.000 2.601 113 G HA2 -0.205 3.767 3.960 0.020 0.000 0.252 113 G HA3 -0.205 3.767 3.960 0.020 0.000 0.252 113 G C -1.227 173.404 174.900 -0.448 0.000 1.294 113 G CA 0.277 45.333 45.100 -0.072 0.000 0.912 113 G HN 0.583 nan 8.290 nan 0.000 0.574 114 Y N -1.214 119.211 120.300 0.208 0.000 2.571 114 Y HA 0.644 5.197 4.550 0.004 0.000 0.341 114 Y C 0.291 176.249 175.900 0.098 0.000 1.076 114 Y CA -0.378 57.744 58.100 0.036 0.000 1.029 114 Y CB 2.296 40.742 38.460 -0.023 0.000 1.308 114 Y HN 0.625 nan 8.280 nan 0.000 0.461 115 T N 3.861 118.479 114.554 0.107 0.000 2.815 115 T HA 0.401 4.763 4.350 0.020 0.000 0.289 115 T C -1.162 173.482 174.700 -0.093 0.000 1.000 115 T CA -0.521 61.579 62.100 -0.000 0.000 0.958 115 T CB 0.588 69.452 68.868 -0.007 0.000 0.944 115 T HN 0.498 nan 8.240 nan 0.000 0.442 116 L N 4.746 125.883 121.223 -0.143 0.000 2.265 116 L HA 0.570 4.922 4.340 0.020 0.000 0.289 116 L C -1.185 175.520 176.870 -0.274 0.000 1.033 116 L CA -0.722 54.040 54.840 -0.130 0.000 0.814 116 L CB 0.252 42.225 42.059 -0.143 0.000 1.203 116 L HN 0.567 nan 8.230 nan 0.000 0.423 117 F N 3.871 123.773 119.950 -0.080 0.000 2.404 117 F HA 0.427 4.964 4.527 0.016 0.000 0.345 117 F C 0.635 176.412 175.800 -0.039 0.000 1.110 117 F CA 0.367 58.323 58.000 -0.074 0.000 1.130 117 F CB 1.757 40.845 39.000 0.146 0.000 1.129 117 F HN 0.475 nan 8.300 nan 0.000 0.500 118 S N 1.945 117.683 115.700 0.063 0.000 2.672 118 S HA 0.395 4.877 4.470 0.020 0.000 0.271 118 S C -2.129 172.699 174.600 0.380 0.000 1.171 118 S CA -0.666 57.625 58.200 0.153 0.000 0.817 118 S CB 1.358 64.533 63.200 -0.042 0.000 1.150 118 S HN 0.686 nan 8.310 nan 0.000 0.478 119 H N 1.028 120.294 119.070 0.327 0.000 2.589 119 H HA 0.494 5.062 4.556 0.019 0.000 0.351 119 H C 0.835 176.303 175.328 0.233 0.000 1.074 119 H CA -0.427 55.830 56.048 0.347 0.000 1.203 119 H CB 1.543 31.441 29.762 0.227 0.000 1.558 119 H HN 0.731 nan 8.280 nan 0.000 0.522 120 R N 1.365 121.925 120.500 0.099 0.000 2.185 120 R HA -0.125 4.227 4.340 0.020 0.000 0.247 120 R C 1.279 177.795 176.300 0.361 0.000 1.159 120 R CA 1.810 57.965 56.100 0.093 0.000 0.988 120 R CB 0.125 30.268 30.300 -0.262 0.000 0.871 120 R HN 0.473 nan 8.270 nan 0.000 0.458 121 S N -1.016 114.937 115.700 0.420 0.000 2.574 121 S HA 0.369 4.851 4.470 0.020 0.000 0.242 121 S C 0.247 174.872 174.600 0.043 0.000 0.982 121 S CA -0.496 57.800 58.200 0.161 0.000 0.977 121 S CB 1.092 64.320 63.200 0.046 0.000 0.814 121 S HN 0.206 nan 8.310 nan 0.000 0.464 122 A N 2.561 125.460 122.820 0.133 0.000 2.341 122 A HA 0.676 5.008 4.320 0.020 0.000 0.326 122 A C -1.634 175.957 177.584 0.012 0.000 1.402 122 A CA -1.763 50.290 52.037 0.027 0.000 0.957 122 A CB 0.599 19.651 19.000 0.086 0.000 1.151 122 A HN 0.250 nan 8.150 nan 0.000 0.533 123 P HA -0.172 nan 4.420 nan 0.000 0.216 123 P C 1.112 178.304 177.300 -0.181 0.000 1.150 123 P CA 1.224 64.026 63.100 -0.496 0.000 0.843 123 P CB 0.237 30.909 31.700 -1.714 0.000 0.787 124 N N -0.795 117.916 118.700 0.018 0.000 2.309 124 N HA -0.076 4.676 4.740 0.020 0.000 0.182 124 N C 1.969 177.519 175.510 0.066 0.000 1.018 124 N CA 1.510 54.663 53.050 0.173 0.000 0.876 124 N CB -1.045 37.595 38.487 0.255 0.000 0.972 124 N HN 0.174 nan 8.380 nan 0.000 0.434 125 G N 0.060 108.874 108.800 0.024 0.000 2.421 125 G HA2 -0.206 3.765 3.960 0.020 0.000 0.216 125 G HA3 -0.206 3.765 3.960 0.020 0.000 0.216 125 G C 1.223 175.995 174.900 -0.214 0.000 1.171 125 G CA 0.296 45.338 45.100 -0.097 0.000 0.775 125 G HN 0.249 nan 8.290 nan 0.000 0.543 126 F N 0.791 120.741 119.950 0.001 0.000 2.407 126 F HA 0.160 4.700 4.527 0.021 0.000 0.299 126 F C 2.492 178.270 175.800 -0.036 0.000 1.097 126 F CA 1.118 59.111 58.000 -0.011 0.000 1.422 126 F CB 0.113 39.095 39.000 -0.030 0.000 1.067 126 F HN 0.077 nan 8.300 nan 0.000 0.539 127 K N 0.571 121.031 120.400 0.101 0.000 2.026 127 K HA -0.139 4.193 4.320 0.020 0.000 0.208 127 K C 1.999 178.590 176.600 -0.014 0.000 1.048 127 K CA 1.503 57.825 56.287 0.059 0.000 0.929 127 K CB -0.275 32.277 32.500 0.087 0.000 0.713 127 K HN 0.090 nan 8.250 nan 0.000 0.439 128 V N 1.405 121.283 119.914 -0.060 0.000 2.343 128 V HA -0.246 3.886 4.120 0.020 0.000 0.247 128 V C 2.461 178.417 176.094 -0.230 0.000 1.051 128 V CA 1.939 64.154 62.300 -0.141 0.000 1.036 128 V CB -0.769 30.962 31.823 -0.153 0.000 0.654 128 V HN 0.505 nan 8.190 nan 0.000 0.451 129 A N 0.036 122.721 122.820 -0.225 0.000 1.892 129 A HA -0.234 4.098 4.320 0.020 0.000 0.218 129 A C 2.198 179.705 177.584 -0.130 0.000 1.188 129 A CA 2.212 54.084 52.037 -0.275 0.000 0.631 129 A CB -0.603 18.375 19.000 -0.037 0.000 0.822 129 A HN 0.500 nan 8.150 nan 0.000 0.447 130 I N -0.505 120.053 120.570 -0.022 0.000 2.099 130 I HA -0.267 3.915 4.170 0.020 0.000 0.239 130 I C 2.412 178.495 176.117 -0.057 0.000 1.066 130 I CA 1.646 62.945 61.300 -0.002 0.000 1.324 130 I CB -0.442 37.563 38.000 0.009 0.000 1.037 130 I HN 0.188 nan 8.210 nan 0.000 0.401 131 V N 0.434 120.294 119.914 -0.090 0.000 2.332 131 V HA -0.290 3.842 4.120 0.020 0.000 0.248 131 V C 2.399 178.426 176.094 -0.113 0.000 1.055 131 V CA 1.487 63.721 62.300 -0.110 0.000 1.038 131 V CB -0.606 31.151 31.823 -0.110 0.000 0.651 131 V HN 0.301 nan 8.190 nan 0.000 0.450 132 L N 1.061 122.184 121.223 -0.167 0.000 1.989 132 L HA -0.178 4.174 4.340 0.020 0.000 0.211 132 L C 2.766 179.643 176.870 0.012 0.000 1.071 132 L CA 2.648 57.399 54.840 -0.148 0.000 0.749 132 L CB -1.060 40.645 42.059 -0.589 0.000 0.890 132 L HN 0.587 nan 8.230 nan 0.000 0.431 133 S N -1.823 113.911 115.700 0.056 0.000 2.387 133 S HA -0.167 4.315 4.470 0.020 0.000 0.226 133 S C 1.890 176.505 174.600 0.026 0.000 1.026 133 S CA 0.859 59.160 58.200 0.167 0.000 0.972 133 S CB -0.454 62.892 63.200 0.243 0.000 0.814 133 S HN 0.399 nan 8.310 nan 0.000 0.477 134 E N 1.571 121.746 120.200 -0.041 0.000 2.153 134 E HA 0.015 4.377 4.350 0.020 0.000 0.194 134 E C 1.582 178.065 176.600 -0.196 0.000 0.988 134 E CA 0.935 57.273 56.400 -0.104 0.000 0.811 134 E CB -0.425 29.201 29.700 -0.124 0.000 0.746 134 E HN 0.619 nan 8.360 nan 0.000 0.466 135 L N -1.405 119.670 121.223 -0.247 0.000 2.592 135 L HA 0.250 4.601 4.340 0.020 0.000 0.227 135 L C 1.336 177.961 176.870 -0.409 0.000 1.127 135 L CA 0.326 54.885 54.840 -0.468 0.000 0.884 135 L CB 0.040 41.769 42.059 -0.550 0.000 1.065 135 L HN 0.393 nan 8.230 nan 0.000 0.457 136 G N 0.143 108.828 108.800 -0.192 0.000 2.143 136 G HA2 -0.312 3.660 3.960 0.020 0.000 0.248 136 G HA3 -0.312 3.660 3.960 0.020 0.000 0.248 136 G C 0.155 174.994 174.900 -0.103 0.000 0.991 136 G CA -0.323 44.718 45.100 -0.098 0.000 0.689 136 G HN 0.251 nan 8.290 nan 0.000 0.522 137 F N 1.651 121.613 119.950 0.021 0.000 2.427 137 F HA 0.383 4.918 4.527 0.013 0.000 0.352 137 F C 1.237 177.161 175.800 0.207 0.000 1.100 137 F CA -1.008 56.996 58.000 0.006 0.000 1.191 137 F CB 0.663 39.560 39.000 -0.172 0.000 1.128 137 F HN 0.094 nan 8.300 nan 0.000 0.533 138 H N 3.906 123.293 119.070 0.527 0.000 2.767 138 H HA 0.183 4.754 4.556 0.024 0.000 0.316 138 H C -0.719 174.889 175.328 0.466 0.000 1.059 138 H CA -0.245 56.019 56.048 0.360 0.000 1.461 138 H CB 0.082 29.986 29.762 0.236 0.000 1.475 138 H HN 0.629 nan 8.280 nan 0.000 0.531 139 Y N 0.447 120.921 120.300 0.290 0.000 2.597 139 Y HA 0.484 5.046 4.550 0.020 0.000 0.340 139 Y C -1.145 174.797 175.900 0.069 0.000 1.097 139 Y CA -1.198 57.017 58.100 0.191 0.000 1.037 139 Y CB 1.526 40.057 38.460 0.119 0.000 1.305 139 Y HN 0.324 nan 8.280 nan 0.000 0.463 140 N N 0.942 119.691 118.700 0.083 0.000 2.272 140 N HA 0.466 5.218 4.740 0.020 0.000 0.305 140 N C -1.459 173.985 175.510 -0.110 0.000 1.103 140 N CA -0.674 52.316 53.050 -0.101 0.000 0.791 140 N CB 2.408 40.839 38.487 -0.095 0.000 1.356 140 N HN 0.753 nan 8.380 nan 0.000 0.486 141 T N 1.618 116.028 114.554 -0.240 0.000 2.771 141 T HA 0.527 4.888 4.350 0.020 0.000 0.281 141 T C 0.362 174.650 174.700 -0.687 0.000 0.982 141 T CA -0.358 61.463 62.100 -0.466 0.000 0.978 141 T CB 0.782 69.308 68.868 -0.570 0.000 0.930 141 T HN 0.260 nan 8.240 nan 0.000 0.447 142 I N 3.497 123.587 120.570 -0.801 0.000 2.355 142 I HA 0.366 4.548 4.170 0.020 0.000 0.288 142 I C -0.769 174.992 176.117 -0.593 0.000 0.999 142 I CA -0.768 60.114 61.300 -0.698 0.000 1.163 142 I CB 1.061 38.514 38.000 -0.913 0.000 1.316 142 I HN 0.577 nan 8.210 nan 0.000 0.454 143 F N 6.666 126.524 119.950 -0.153 0.000 2.390 143 F HA 0.335 4.875 4.527 0.022 0.000 0.361 143 F C 0.361 176.109 175.800 -0.086 0.000 1.124 143 F CA -0.534 57.403 58.000 -0.105 0.000 1.149 143 F CB 0.611 39.535 39.000 -0.128 0.000 1.160 143 F HN 0.181 nan 8.300 nan 0.000 0.501 144 L N 3.652 124.947 121.223 0.119 0.000 2.410 144 L HA 0.118 4.469 4.340 0.020 0.000 0.273 144 L C 0.098 176.994 176.870 0.043 0.000 1.152 144 L CA -0.147 54.671 54.840 -0.037 0.000 0.855 144 L CB 0.447 42.319 42.059 -0.313 0.000 1.129 144 L HN 0.520 nan 8.230 nan 0.000 0.463 145 D N 3.014 123.414 120.400 -0.000 0.000 2.456 145 D HA 0.118 4.770 4.640 0.020 0.000 0.219 145 D C 0.651 177.038 176.300 0.145 0.000 1.126 145 D CA -0.344 53.722 54.000 0.110 0.000 0.890 145 D CB 0.660 41.493 40.800 0.056 0.000 1.025 145 D HN 0.229 nan 8.370 nan 0.000 0.511 146 F N 2.129 122.184 119.950 0.175 0.000 2.365 146 F HA -0.031 4.507 4.527 0.018 0.000 0.300 146 F C 2.009 177.920 175.800 0.185 0.000 1.090 146 F CA 0.647 58.775 58.000 0.214 0.000 1.408 146 F CB -0.482 38.505 39.000 -0.021 0.000 1.060 146 F HN 0.433 nan 8.300 nan 0.000 0.534 147 N N 0.185 119.045 118.700 0.267 0.000 2.244 147 N HA -0.092 4.660 4.740 0.020 0.000 0.183 147 N C 1.524 177.053 175.510 0.031 0.000 1.016 147 N CA 0.669 53.792 53.050 0.121 0.000 0.866 147 N CB -0.163 38.371 38.487 0.078 0.000 0.980 147 N HN 0.276 nan 8.380 nan 0.000 0.430 148 L N -0.187 121.064 121.223 0.048 0.000 2.592 148 L HA 0.194 4.546 4.340 0.020 0.000 0.227 148 L C 1.005 177.889 176.870 0.023 0.000 1.127 148 L CA -0.116 54.724 54.840 0.001 0.000 0.884 148 L CB -0.004 42.061 42.059 0.009 0.000 1.065 148 L HN 0.189 nan 8.230 nan 0.000 0.457 149 G N 0.597 109.431 108.800 0.057 0.000 2.198 149 G HA2 -0.286 3.686 3.960 0.020 0.000 0.257 149 G HA3 -0.286 3.686 3.960 0.020 0.000 0.257 149 G C 0.655 175.470 174.900 -0.142 0.000 1.042 149 G CA 0.476 45.535 45.100 -0.067 0.000 0.791 149 G HN 0.489 nan 8.290 nan 0.000 0.502 150 E N -0.323 119.830 120.200 -0.078 0.000 2.204 150 E HA -0.170 4.191 4.350 0.020 0.000 0.195 150 E C 2.028 178.416 176.600 -0.352 0.000 0.990 150 E CA 1.097 57.433 56.400 -0.107 0.000 0.821 150 E CB -0.208 29.428 29.700 -0.106 0.000 0.750 150 E HN 0.947 nan 8.360 nan 0.000 0.477 151 H N -0.110 118.641 119.070 -0.531 0.000 2.563 151 H HA 0.105 4.672 4.556 0.019 0.000 0.272 151 H C 1.231 176.420 175.328 -0.230 0.000 1.005 151 H CA 0.398 56.088 56.048 -0.596 0.000 1.171 151 H CB -0.041 29.294 29.762 -0.712 0.000 1.351 151 H HN 0.065 nan 8.280 nan 0.000 0.602 152 R N 0.521 120.646 120.500 -0.625 0.000 2.312 152 R HA 0.307 4.659 4.340 0.020 0.000 0.205 152 R C 0.602 176.468 176.300 -0.723 0.000 0.904 152 R CA 0.313 56.096 56.100 -0.528 0.000 1.052 152 R CB 0.614 30.667 30.300 -0.411 0.000 1.014 152 R HN 0.202 nan 8.270 nan 0.000 0.503 153 A N 2.710 124.981 122.820 -0.915 0.000 2.561 153 A HA 0.082 4.414 4.320 0.020 0.000 0.251 153 A C -1.637 175.589 177.584 -0.597 0.000 1.062 153 A CA -0.890 50.431 52.037 -1.193 0.000 0.761 153 A CB 0.181 18.875 19.000 -0.510 0.000 0.986 153 A HN -0.018 nan 8.150 nan 0.000 0.510 154 P HA -0.185 nan 4.420 nan 0.000 0.216 154 P C 1.181 178.275 177.300 -0.344 0.000 1.150 154 P CA 1.264 64.173 63.100 -0.319 0.000 0.843 154 P CB 0.218 31.798 31.700 -0.199 0.000 0.787 155 E N -1.819 118.154 120.200 -0.379 0.000 2.204 155 E HA -0.172 4.190 4.350 0.020 0.000 0.195 155 E C 1.785 177.771 176.600 -1.024 0.000 0.990 155 E CA 0.937 56.965 56.400 -0.619 0.000 0.821 155 E CB -0.675 28.702 29.700 -0.539 0.000 0.750 155 E HN 0.340 nan 8.360 nan 0.000 0.477 156 F N 0.817 120.249 119.950 -0.863 0.000 2.179 156 F HA -0.095 4.445 4.527 0.021 0.000 0.292 156 F C 2.209 177.709 175.800 -0.500 0.000 1.089 156 F CA 0.608 58.181 58.000 -0.712 0.000 1.295 156 F CB -0.273 38.445 39.000 -0.469 0.000 1.041 156 F HN -0.246 nan 8.300 nan 0.000 0.487 157 V N 0.541 120.217 119.914 -0.397 0.000 2.287 157 V HA -0.304 3.828 4.120 0.020 0.000 0.248 157 V C 2.562 178.382 176.094 -0.456 0.000 1.053 157 V CA 2.163 64.219 62.300 -0.408 0.000 1.027 157 V CB -1.331 30.338 31.823 -0.257 0.000 0.646 157 V HN 0.567 nan 8.190 nan 0.000 0.447 158 S N -1.266 114.197 115.700 -0.395 0.000 2.547 158 S HA -0.049 4.433 4.470 0.020 0.000 0.235 158 S C 1.547 175.934 174.600 -0.355 0.000 0.980 158 S CA 1.200 59.201 58.200 -0.332 0.000 0.941 158 S CB 0.222 63.266 63.200 -0.261 0.000 0.763 158 S HN 0.324 nan 8.310 nan 0.000 0.532 159 V N 1.155 120.793 119.914 -0.461 0.000 3.645 159 V HA 0.344 4.476 4.120 0.020 0.000 0.275 159 V C 0.036 175.812 176.094 -0.530 0.000 1.356 159 V CA 0.392 62.464 62.300 -0.380 0.000 1.051 159 V CB 0.290 31.947 31.823 -0.277 0.000 0.828 159 V HN 0.578 nan 8.190 nan 0.000 0.441 160 N N 0.012 118.237 118.700 -0.792 0.000 2.675 160 N HA 0.301 5.053 4.740 0.020 0.000 0.254 160 N C -2.138 172.802 175.510 -0.951 0.000 1.224 160 N CA -1.482 50.964 53.050 -1.007 0.000 0.777 160 N CB 1.959 39.844 38.487 -1.002 0.000 1.256 160 N HN -0.092 nan 8.380 nan 0.000 0.531 161 P HA -0.204 nan 4.420 nan 0.000 0.217 161 P C 0.985 177.985 177.300 -0.500 0.000 1.162 161 P CA 1.407 64.051 63.100 -0.760 0.000 0.901 161 P CB 0.193 31.379 31.700 -0.857 0.000 0.793 162 N N -1.136 117.263 118.700 -0.502 0.000 2.443 162 N HA -0.127 4.625 4.740 0.020 0.000 0.184 162 N C 0.566 176.060 175.510 -0.027 0.000 1.037 162 N CA 0.766 53.738 53.050 -0.129 0.000 0.896 162 N CB -0.227 38.313 38.487 0.089 0.000 0.959 162 N HN -0.077 nan 8.380 nan 0.000 0.442 163 A N -0.052 122.718 122.820 -0.083 0.000 2.860 163 A HA -0.196 4.136 4.320 0.020 0.000 0.267 163 A C -0.100 177.701 177.584 0.363 0.000 1.421 163 A CA 1.051 53.177 52.037 0.149 0.000 0.831 163 A CB -1.326 17.783 19.000 0.181 0.000 1.041 163 A HN 0.351 nan 8.150 nan 0.000 0.623 164 R N -1.065 119.613 120.500 0.297 0.000 2.902 164 R HA 0.723 5.074 4.340 0.020 0.000 0.258 164 R C 0.227 176.770 176.300 0.404 0.000 1.071 164 R CA 0.048 56.360 56.100 0.353 0.000 1.024 164 R CB 1.333 31.759 30.300 0.209 0.000 1.184 164 R HN 0.806 nan 8.270 nan 0.000 0.492 165 V N -0.973 119.182 119.914 0.401 0.000 2.850 165 V HA 0.660 4.791 4.120 0.020 0.000 0.315 165 V C -2.042 174.192 176.094 0.233 0.000 1.064 165 V CA -1.982 60.536 62.300 0.362 0.000 0.979 165 V CB 1.471 33.541 31.823 0.411 0.000 1.039 165 V HN 0.652 nan 8.190 nan 0.000 0.452 166 P HA 0.675 nan 4.420 nan 0.000 0.278 166 P C -0.893 176.543 177.300 0.227 0.000 1.258 166 P CA -0.381 62.836 63.100 0.194 0.000 0.811 166 P CB 1.820 33.572 31.700 0.088 0.000 1.063 167 A N 1.255 124.241 122.820 0.277 0.000 2.455 167 A HA 0.611 4.943 4.320 0.020 0.000 0.300 167 A C -1.586 176.155 177.584 0.262 0.000 1.040 167 A CA -0.601 51.601 52.037 0.274 0.000 0.697 167 A CB 1.154 20.325 19.000 0.285 0.000 1.265 167 A HN 0.500 nan 8.150 nan 0.000 0.407 168 L N 3.015 124.330 121.223 0.154 0.000 2.346 168 L HA 0.691 5.043 4.340 0.020 0.000 0.276 168 L C -1.179 175.749 176.870 0.096 0.000 1.006 168 L CA -0.490 54.409 54.840 0.099 0.000 0.817 168 L CB 1.497 43.549 42.059 -0.011 0.000 1.272 168 L HN 0.570 nan 8.230 nan 0.000 0.421 169 I N 3.953 124.569 120.570 0.075 0.000 2.330 169 I HA 0.256 4.438 4.170 0.020 0.000 0.289 169 I C -0.363 175.609 176.117 -0.242 0.000 1.001 169 I CA -0.341 60.929 61.300 -0.051 0.000 1.193 169 I CB 1.245 39.221 38.000 -0.040 0.000 1.345 169 I HN 0.573 nan 8.210 nan 0.000 0.461 170 D N 6.493 126.798 120.400 -0.158 0.000 2.468 170 D HA 0.086 4.738 4.640 0.020 0.000 0.218 170 D C 1.275 177.423 176.300 -0.253 0.000 1.155 170 D CA -0.243 53.657 54.000 -0.167 0.000 0.924 170 D CB 0.491 41.303 40.800 0.021 0.000 1.029 170 D HN 0.351 nan 8.370 nan 0.000 0.515 171 H N 2.376 121.331 119.070 -0.192 0.000 2.387 171 H HA -0.119 4.450 4.556 0.021 0.000 0.299 171 H C 1.922 177.168 175.328 -0.138 0.000 1.099 171 H CA 1.433 57.400 56.048 -0.136 0.000 1.315 171 H CB -0.224 29.456 29.762 -0.136 0.000 1.380 171 H HN 0.543 nan 8.280 nan 0.000 0.513 172 G N 0.485 109.221 108.800 -0.106 0.000 2.462 172 G HA2 -0.198 3.773 3.960 0.020 0.000 0.220 172 G HA3 -0.198 3.773 3.960 0.020 0.000 0.220 172 G C 1.149 176.033 174.900 -0.027 0.000 1.121 172 G CA 0.352 45.408 45.100 -0.073 0.000 0.758 172 G HN 0.301 nan 8.290 nan 0.000 0.559 173 M N 1.614 121.202 119.600 -0.020 0.000 3.443 173 M HA 0.203 4.695 4.480 0.020 0.000 0.228 173 M C -0.365 175.944 176.300 0.015 0.000 1.227 173 M CA -0.322 54.986 55.300 0.014 0.000 1.321 173 M CB 0.328 32.957 32.600 0.048 0.000 1.134 173 M HN -0.075 nan 8.290 nan 0.000 0.567 174 D N 1.832 122.242 120.400 0.018 0.000 2.697 174 D HA -0.199 4.453 4.640 0.020 0.000 0.235 174 D C -0.269 176.058 176.300 0.046 0.000 1.167 174 D CA 0.854 54.870 54.000 0.028 0.000 0.656 174 D CB -1.342 39.470 40.800 0.020 0.000 1.025 174 D HN 0.635 nan 8.370 nan 0.000 0.419 175 N N -2.014 116.727 118.700 0.068 0.000 2.735 175 N HA -0.244 4.508 4.740 0.020 0.000 0.248 175 N C 0.160 175.707 175.510 0.062 0.000 1.083 175 N CA 0.465 53.578 53.050 0.104 0.000 0.703 175 N CB -1.214 37.368 38.487 0.158 0.000 1.005 175 N HN 0.498 nan 8.380 nan 0.000 0.550 176 L N 0.532 121.761 121.223 0.011 0.000 2.490 176 L HA 0.196 4.548 4.340 0.020 0.000 0.274 176 L C 0.549 177.411 176.870 -0.013 0.000 1.201 176 L CA 0.444 55.278 54.840 -0.010 0.000 0.869 176 L CB 0.869 42.894 42.059 -0.055 0.000 1.123 176 L HN 0.196 nan 8.230 nan 0.000 0.484 177 S N 5.394 121.112 115.700 0.030 0.000 2.566 177 S HA 0.644 5.126 4.470 0.020 0.000 0.324 177 S C -0.633 174.036 174.600 0.116 0.000 1.081 177 S CA -0.722 57.529 58.200 0.085 0.000 1.105 177 S CB 0.009 63.281 63.200 0.119 0.000 0.981 177 S HN 0.455 nan 8.310 nan 0.000 0.464 178 I N 6.471 127.042 120.570 0.000 0.000 2.321 178 I HA 0.401 4.582 4.170 0.020 0.000 0.291 178 I C 0.621 176.726 176.117 -0.021 0.000 0.998 178 I CA -0.513 60.714 61.300 -0.123 0.000 1.227 178 I CB 0.989 38.842 38.000 -0.244 0.000 1.368 178 I HN 0.772 nan 8.210 nan 0.000 0.466 179 W N 4.349 125.602 121.300 -0.078 0.000 2.966 179 W HA 0.492 5.165 4.660 0.022 0.000 0.406 179 W C -0.396 176.103 176.519 -0.033 0.000 1.027 179 W CA -0.290 57.019 57.345 -0.061 0.000 1.930 179 W CB -0.029 29.364 29.460 -0.111 0.000 1.144 179 W HN 0.350 nan 8.180 nan 0.000 0.626 180 E N 1.127 121.164 120.200 -0.273 0.000 2.234 180 E HA 0.108 4.470 4.350 0.020 0.000 0.266 180 E C 1.105 177.614 176.600 -0.152 0.000 0.877 180 E CA 0.068 56.352 56.400 -0.192 0.000 0.758 180 E CB 2.582 32.071 29.700 -0.352 0.000 1.170 180 E HN -0.051 nan 8.360 nan 0.000 0.415 181 S N 1.816 117.472 115.700 -0.074 0.000 2.374 181 S HA -0.195 4.287 4.470 0.020 0.000 0.227 181 S C 1.786 176.308 174.600 -0.131 0.000 1.037 181 S CA 1.636 59.794 58.200 -0.069 0.000 1.024 181 S CB -0.369 62.828 63.200 -0.005 0.000 0.861 181 S HN 0.628 nan 8.310 nan 0.000 0.456 182 G N 1.255 109.941 108.800 -0.189 0.000 2.422 182 G HA2 0.121 4.093 3.960 0.020 0.000 0.218 182 G HA3 0.121 4.093 3.960 0.020 0.000 0.218 182 G C 1.666 176.420 174.900 -0.243 0.000 1.146 182 G CA 0.830 45.771 45.100 -0.264 0.000 0.769 182 G HN 0.838 nan 8.290 nan 0.000 0.547 183 A N 0.620 123.296 122.820 -0.241 0.000 1.929 183 A HA 0.152 4.483 4.320 0.020 0.000 0.216 183 A C 2.366 179.855 177.584 -0.158 0.000 1.176 183 A CA 0.963 52.872 52.037 -0.214 0.000 0.628 183 A CB -0.272 18.545 19.000 -0.305 0.000 0.816 183 A HN 0.365 nan 8.150 nan 0.000 0.444 184 I N 0.042 120.518 120.570 -0.157 0.000 2.127 184 I HA -0.286 3.896 4.170 0.020 0.000 0.241 184 I C 2.340 178.396 176.117 -0.101 0.000 1.075 184 I CA 1.269 62.502 61.300 -0.111 0.000 1.334 184 I CB -0.415 37.521 38.000 -0.106 0.000 1.040 184 I HN 0.293 nan 8.210 nan 0.000 0.405 185 L N 0.170 121.313 121.223 -0.133 0.000 2.079 185 L HA -0.231 4.121 4.340 0.020 0.000 0.210 185 L C 2.559 179.294 176.870 -0.226 0.000 1.081 185 L CA 1.408 56.154 54.840 -0.156 0.000 0.752 185 L CB -0.658 41.317 42.059 -0.141 0.000 0.896 185 L HN 0.329 nan 8.230 nan 0.000 0.433 186 L N -1.091 119.995 121.223 -0.229 0.000 2.093 186 L HA -0.221 4.130 4.340 0.020 0.000 0.208 186 L C 2.761 179.474 176.870 -0.261 0.000 1.085 186 L CA 1.007 55.654 54.840 -0.322 0.000 0.755 186 L CB -0.788 41.150 42.059 -0.202 0.000 0.904 186 L HN 0.404 nan 8.230 nan 0.000 0.435 187 H N 0.749 119.694 119.070 -0.208 0.000 2.353 187 H HA -0.137 4.434 4.556 0.025 0.000 0.300 187 H C 2.266 177.512 175.328 -0.137 0.000 1.090 187 H CA 1.554 57.512 56.048 -0.149 0.000 1.327 187 H CB 0.193 29.880 29.762 -0.125 0.000 1.383 187 H HN 0.270 nan 8.280 nan 0.000 0.508 188 L N 0.769 121.894 121.223 -0.163 0.000 2.005 188 L HA -0.159 4.193 4.340 0.020 0.000 0.207 188 L C 3.066 179.913 176.870 -0.037 0.000 1.072 188 L CA 1.390 56.166 54.840 -0.107 0.000 0.744 188 L CB -0.549 41.481 42.059 -0.048 0.000 0.895 188 L HN 0.212 nan 8.230 nan 0.000 0.433 189 V N -2.884 116.898 119.914 -0.219 0.000 2.515 189 V HA -0.191 3.941 4.120 0.020 0.000 0.250 189 V C 1.912 177.863 176.094 -0.239 0.000 1.058 189 V CA 2.090 64.224 62.300 -0.277 0.000 1.064 189 V CB -0.960 30.476 31.823 -0.644 0.000 0.675 189 V HN 0.377 nan 8.190 nan 0.000 0.461 190 N N 0.831 119.328 118.700 -0.337 0.000 2.142 190 N HA -0.119 4.633 4.740 0.020 0.000 0.186 190 N C 1.878 177.394 175.510 0.010 0.000 1.023 190 N CA 1.744 54.728 53.050 -0.111 0.000 0.852 190 N CB -0.338 38.064 38.487 -0.141 0.000 0.998 190 N HN 0.595 nan 8.380 nan 0.000 0.424 191 K N -0.769 119.573 120.400 -0.098 0.000 2.097 191 K HA -0.154 4.178 4.320 0.020 0.000 0.205 191 K C 1.848 178.541 176.600 0.154 0.000 1.050 191 K CA 0.871 57.135 56.287 -0.038 0.000 0.938 191 K CB -0.142 32.248 32.500 -0.183 0.000 0.718 191 K HN 0.226 nan 8.250 nan 0.000 0.442 192 Y N -0.106 120.292 120.300 0.163 0.000 2.133 192 Y HA -0.309 4.253 4.550 0.020 0.000 0.287 192 Y C 2.177 178.162 175.900 0.142 0.000 1.134 192 Y CA 1.987 60.177 58.100 0.149 0.000 1.133 192 Y CB -0.462 38.023 38.460 0.041 0.000 0.987 192 Y HN 0.169 nan 8.280 nan 0.000 0.502 193 Y N 1.510 121.945 120.300 0.226 0.000 2.207 193 Y HA -0.257 4.305 4.550 0.020 0.000 0.287 193 Y C 2.473 178.405 175.900 0.053 0.000 1.156 193 Y CA 2.215 60.424 58.100 0.181 0.000 1.182 193 Y CB -0.637 38.004 38.460 0.302 0.000 0.979 193 Y HN 0.187 nan 8.280 nan 0.000 0.521 194 K N 0.197 120.545 120.400 -0.086 0.000 2.097 194 K HA -0.183 4.148 4.320 0.020 0.000 0.206 194 K C 1.861 178.348 176.600 -0.188 0.000 1.049 194 K CA 1.933 58.101 56.287 -0.198 0.000 0.933 194 K CB -0.140 32.319 32.500 -0.069 0.000 0.717 194 K HN 0.490 nan 8.250 nan 0.000 0.442 195 E N -0.749 119.359 120.200 -0.153 0.000 2.112 195 E HA -0.095 4.267 4.350 0.020 0.000 0.190 195 E C 1.797 178.269 176.600 -0.213 0.000 0.979 195 E CA 1.582 57.889 56.400 -0.157 0.000 0.814 195 E CB 0.257 29.887 29.700 -0.116 0.000 0.762 195 E HN 0.531 nan 8.360 nan 0.000 0.460 196 T N -3.968 110.406 114.554 -0.301 0.000 3.000 196 T HA 0.287 4.648 4.350 0.020 0.000 0.248 196 T C 1.619 176.238 174.700 -0.134 0.000 1.034 196 T CA 0.581 62.529 62.100 -0.253 0.000 1.060 196 T CB 0.885 69.509 68.868 -0.407 0.000 0.983 196 T HN 0.248 nan 8.240 nan 0.000 0.482 197 G N 1.628 110.339 108.800 -0.149 0.000 2.175 197 G HA2 -0.229 3.743 3.960 0.020 0.000 0.244 197 G HA3 -0.229 3.743 3.960 0.020 0.000 0.244 197 G C -0.093 174.939 174.900 0.221 0.000 0.982 197 G CA 0.033 45.076 45.100 -0.095 0.000 0.641 197 G HN 0.876 nan 8.290 nan 0.000 0.527 198 N N 1.038 119.912 118.700 0.291 0.000 2.446 198 N HA 0.554 5.306 4.740 0.020 0.000 0.265 198 N C -2.278 173.541 175.510 0.515 0.000 0.975 198 N CA -2.291 50.975 53.050 0.361 0.000 0.928 198 N CB 2.097 40.743 38.487 0.266 0.000 1.160 198 N HN 0.027 nan 8.380 nan 0.000 0.495 199 P HA 0.079 nan 4.420 nan 0.000 0.226 199 P C -0.210 177.187 177.300 0.162 0.000 1.783 199 P CA -0.095 63.128 63.100 0.205 0.000 0.980 199 P CB -0.083 31.483 31.700 -0.222 0.000 1.967 200 L N 2.839 124.137 121.223 0.124 0.000 2.513 200 L HA 0.001 4.352 4.340 0.020 0.000 0.272 200 L C 1.433 178.241 176.870 -0.104 0.000 1.187 200 L CA 0.306 55.079 54.840 -0.112 0.000 0.895 200 L CB -0.141 41.642 42.059 -0.460 0.000 1.147 200 L HN 0.321 nan 8.230 nan 0.000 0.483 201 L N 3.365 124.534 121.223 -0.090 0.000 4.496 201 L HA -0.299 4.052 4.340 0.020 0.000 0.419 201 L C 0.156 177.114 176.870 0.145 0.000 1.139 201 L CA 0.765 55.570 54.840 -0.059 0.000 0.975 201 L CB -1.761 40.224 42.059 -0.123 0.000 2.099 201 L HN 0.754 nan 8.230 nan 0.000 0.818 202 W N -0.994 120.234 121.300 -0.119 0.000 3.689 202 W HA 0.627 5.297 4.660 0.016 0.000 0.381 202 W C -0.572 175.879 176.519 -0.114 0.000 1.098 202 W CA 0.142 57.432 57.345 -0.092 0.000 1.068 202 W CB 1.681 31.093 29.460 -0.080 0.000 1.581 202 W HN -0.188 nan 8.180 nan 0.000 0.618 203 S N 0.284 115.585 115.700 -0.665 0.000 2.552 203 S HA 0.138 4.619 4.470 0.020 0.000 0.272 203 S C -0.567 173.505 174.600 -0.881 0.000 1.150 203 S CA -0.097 57.720 58.200 -0.639 0.000 0.849 203 S CB 1.163 64.043 63.200 -0.532 0.000 1.113 203 S HN 0.475 nan 8.310 nan 0.000 0.458 204 D N 1.313 121.358 120.400 -0.592 0.000 2.349 204 D HA 0.161 4.813 4.640 0.020 0.000 0.214 204 D C 0.114 176.229 176.300 -0.309 0.000 1.063 204 D CA 0.031 53.703 54.000 -0.547 0.000 0.847 204 D CB -0.131 40.431 40.800 -0.396 0.000 0.933 204 D HN 0.468 nan 8.370 nan 0.000 0.513 205 D N -0.069 120.145 120.400 -0.310 0.000 2.198 205 D HA 0.114 4.766 4.640 0.020 0.000 0.245 205 D C 1.048 177.211 176.300 -0.229 0.000 1.079 205 D CA -0.712 53.166 54.000 -0.204 0.000 0.854 205 D CB 1.318 42.023 40.800 -0.159 0.000 1.148 205 D HN -0.115 nan 8.370 nan 0.000 0.456 206 L N 4.741 125.877 121.223 -0.144 0.000 2.083 206 L HA -0.007 4.344 4.340 0.020 0.000 0.209 206 L C 1.999 178.803 176.870 -0.110 0.000 1.083 206 L CA 2.296 57.066 54.840 -0.118 0.000 0.752 206 L CB -0.730 41.296 42.059 -0.055 0.000 0.899 206 L HN 0.638 nan 8.230 nan 0.000 0.433 207 A N -0.875 121.891 122.820 -0.091 0.000 1.902 207 A HA -0.223 4.109 4.320 0.020 0.000 0.217 207 A C 1.989 179.526 177.584 -0.079 0.000 1.181 207 A CA 1.950 53.946 52.037 -0.068 0.000 0.623 207 A CB -0.766 18.203 19.000 -0.052 0.000 0.818 207 A HN 0.525 nan 8.150 nan 0.000 0.443 208 D N -0.510 119.813 120.400 -0.128 0.000 2.117 208 D HA -0.112 4.540 4.640 0.020 0.000 0.198 208 D C 2.207 178.393 176.300 -0.190 0.000 0.982 208 D CA 1.320 55.236 54.000 -0.139 0.000 0.828 208 D CB -0.436 40.246 40.800 -0.195 0.000 0.967 208 D HN 0.617 nan 8.370 nan 0.000 0.464 209 Q N 0.348 119.944 119.800 -0.340 0.000 2.124 209 Q HA -0.113 4.239 4.340 0.020 0.000 0.202 209 Q C 2.234 178.208 176.000 -0.043 0.000 0.977 209 Q CA 1.619 57.166 55.803 -0.426 0.000 0.850 209 Q CB -0.083 28.326 28.738 -0.547 0.000 0.901 209 Q HN 0.291 nan 8.270 nan 0.000 0.429 210 S N 0.118 115.805 115.700 -0.022 0.000 2.406 210 S HA -0.134 4.348 4.470 0.020 0.000 0.228 210 S C 1.848 176.487 174.600 0.065 0.000 1.020 210 S CA 0.582 58.805 58.200 0.038 0.000 0.965 210 S CB -0.024 63.175 63.200 -0.001 0.000 0.798 210 S HN 0.217 nan 8.310 nan 0.000 0.488 211 Q N 1.421 121.259 119.800 0.063 0.000 2.049 211 Q HA 0.172 4.523 4.340 0.020 0.000 0.198 211 Q C 2.378 178.544 176.000 0.277 0.000 0.971 211 Q CA 1.224 57.103 55.803 0.126 0.000 0.833 211 Q CB -0.698 28.128 28.738 0.146 0.000 0.896 211 Q HN 0.617 nan 8.270 nan 0.000 0.434 212 I N 1.261 121.990 120.570 0.266 0.000 2.208 212 I HA -0.320 3.861 4.170 0.020 0.000 0.245 212 I C 1.800 178.160 176.117 0.406 0.000 1.097 212 I CA 1.241 62.761 61.300 0.367 0.000 1.363 212 I CB -0.386 37.806 38.000 0.320 0.000 1.051 212 I HN 0.294 nan 8.210 nan 0.000 0.413 213 N N 0.506 119.424 118.700 0.363 0.000 2.244 213 N HA -0.114 4.638 4.740 0.020 0.000 0.183 213 N C 1.975 177.747 175.510 0.436 0.000 1.016 213 N CA 0.914 54.212 53.050 0.413 0.000 0.866 213 N CB -0.105 38.628 38.487 0.410 0.000 0.980 213 N HN 0.340 nan 8.380 nan 0.000 0.430 214 A N 0.802 123.773 122.820 0.251 0.000 1.858 214 A HA -0.143 4.189 4.320 0.020 0.000 0.216 214 A C 1.685 179.362 177.584 0.156 0.000 1.190 214 A CA 1.106 53.198 52.037 0.093 0.000 0.617 214 A CB -1.094 17.809 19.000 -0.161 0.000 0.827 214 A HN 0.428 nan 8.150 nan 0.000 0.443 215 W N -0.754 120.707 121.300 0.268 0.000 2.374 215 W HA -0.063 4.607 4.660 0.017 0.000 0.288 215 W C 1.996 178.721 176.519 0.343 0.000 1.218 215 W CA 0.843 58.417 57.345 0.382 0.000 1.245 215 W CB -0.280 29.406 29.460 0.377 0.000 1.126 215 W HN 0.376 nan 8.180 nan 0.000 0.545 216 L N -1.015 120.466 121.223 0.430 0.000 2.056 216 L HA -0.083 4.269 4.340 0.020 0.000 0.207 216 L C 1.935 178.806 176.870 0.002 0.000 1.078 216 L CA 1.851 56.778 54.840 0.146 0.000 0.749 216 L CB -1.051 41.047 42.059 0.066 0.000 0.901 216 L HN -0.070 nan 8.230 nan 0.000 0.433 217 F N -1.887 118.133 119.950 0.117 0.000 2.325 217 F HA -0.154 4.382 4.527 0.016 0.000 0.299 217 F C 2.168 178.038 175.800 0.117 0.000 1.090 217 F CA 1.118 59.161 58.000 0.072 0.000 1.392 217 F CB -0.429 38.604 39.000 0.055 0.000 1.053 217 F HN 0.149 nan 8.300 nan 0.000 0.521 218 F N 0.846 120.892 119.950 0.160 0.000 2.186 218 F HA -0.178 4.360 4.527 0.018 0.000 0.299 218 F C 2.502 178.330 175.800 0.047 0.000 1.090 218 F CA 1.507 59.568 58.000 0.100 0.000 1.307 218 F CB -0.723 38.344 39.000 0.111 0.000 1.019 218 F HN -0.075 nan 8.300 nan 0.000 0.489 219 Q N 0.352 120.075 119.800 -0.129 0.000 1.990 219 Q HA -0.158 4.193 4.340 0.020 0.000 0.200 219 Q C 2.319 178.095 176.000 -0.374 0.000 0.980 219 Q CA 2.811 58.299 55.803 -0.525 0.000 0.832 219 Q CB -0.764 27.445 28.738 -0.882 0.000 0.897 219 Q HN 0.532 nan 8.270 nan 0.000 0.427 220 T N -1.621 112.767 114.554 -0.277 0.000 2.881 220 T HA -0.080 4.281 4.350 0.020 0.000 0.270 220 T C 1.895 176.487 174.700 -0.181 0.000 1.068 220 T CA 1.725 63.676 62.100 -0.249 0.000 1.131 220 T CB -0.255 68.466 68.868 -0.245 0.000 0.871 220 T HN 0.295 nan 8.240 nan 0.000 0.479 221 S N -0.287 115.360 115.700 -0.088 0.000 2.520 221 S HA 0.450 4.932 4.470 0.020 0.000 0.219 221 S C 1.949 176.534 174.600 -0.026 0.000 1.028 221 S CA 0.209 58.397 58.200 -0.019 0.000 0.921 221 S CB 0.091 63.352 63.200 0.101 0.000 0.844 221 S HN 0.596 nan 8.310 nan 0.000 0.495 222 G N -0.459 108.296 108.800 -0.075 0.000 3.104 222 G HA2 0.237 4.209 3.960 0.020 0.000 0.237 222 G HA3 0.237 4.209 3.960 0.020 0.000 0.237 222 G C 0.906 175.698 174.900 -0.179 0.000 1.035 222 G CA -0.037 45.017 45.100 -0.077 0.000 0.844 222 G HN 0.556 nan 8.290 nan 0.000 0.531 223 H N -0.100 118.713 119.070 -0.428 0.000 2.336 223 H HA 0.288 4.856 4.556 0.019 0.000 0.307 223 H C 2.747 177.786 175.328 -0.481 0.000 1.056 223 H CA 0.740 56.526 56.048 -0.437 0.000 1.471 223 H CB 0.425 29.862 29.762 -0.543 0.000 1.502 223 H HN 0.165 nan 8.280 nan 0.000 0.630 224 A N 1.751 124.075 122.820 -0.826 0.000 1.892 224 A HA -0.118 4.214 4.320 0.020 0.000 0.218 224 A C -0.326 176.832 177.584 -0.710 0.000 1.188 224 A CA 1.854 53.099 52.037 -1.321 0.000 0.631 224 A CB -1.545 16.645 19.000 -1.350 0.000 0.822 224 A HN 0.427 nan 8.150 nan 0.000 0.447 225 P HA -0.172 nan 4.420 nan 0.000 0.215 225 P C 1.698 178.901 177.300 -0.162 0.000 1.157 225 P CA 1.346 64.317 63.100 -0.215 0.000 0.868 225 P CB -0.171 31.453 31.700 -0.127 0.000 0.788 226 M N -1.363 118.176 119.600 -0.101 0.000 2.086 226 M HA -0.115 4.376 4.480 0.020 0.000 0.261 226 M C 2.263 178.579 176.300 0.026 0.000 1.067 226 M CA 1.737 57.067 55.300 0.051 0.000 1.116 226 M CB -1.650 31.026 32.600 0.128 0.000 1.348 226 M HN -0.029 nan 8.290 nan 0.000 0.407 227 I N -0.104 120.429 120.570 -0.061 0.000 2.286 227 I HA -0.200 3.982 4.170 0.020 0.000 0.248 227 I C 2.555 178.720 176.117 0.080 0.000 1.115 227 I CA 1.326 62.645 61.300 0.031 0.000 1.392 227 I CB -0.889 37.103 38.000 -0.013 0.000 1.065 227 I HN 0.348 nan 8.210 nan 0.000 0.418 228 G N 0.001 108.795 108.800 -0.011 0.000 2.408 228 G HA2 -0.189 3.783 3.960 0.020 0.000 0.217 228 G HA3 -0.189 3.783 3.960 0.020 0.000 0.217 228 G C 1.565 176.454 174.900 -0.017 0.000 1.150 228 G CA 0.326 45.443 45.100 0.029 0.000 0.776 228 G HN 0.279 nan 8.290 nan 0.000 0.542 229 Q N 0.611 120.306 119.800 -0.174 0.000 2.187 229 Q HA 0.171 4.523 4.340 0.020 0.000 0.199 229 Q C 2.803 178.776 176.000 -0.045 0.000 0.957 229 Q CA 1.103 56.704 55.803 -0.337 0.000 0.857 229 Q CB -0.726 27.282 28.738 -1.217 0.000 0.929 229 Q HN 0.436 nan 8.270 nan 0.000 0.453 230 A N 1.145 124.005 122.820 0.068 0.000 1.877 230 A HA -0.117 4.215 4.320 0.020 0.000 0.216 230 A C 2.255 179.956 177.584 0.196 0.000 1.186 230 A CA 1.093 53.271 52.037 0.234 0.000 0.620 230 A CB -0.767 18.373 19.000 0.233 0.000 0.822 230 A HN 0.308 nan 8.150 nan 0.000 0.443 231 L N -1.481 119.880 121.223 0.229 0.000 2.083 231 L HA -0.222 4.130 4.340 0.020 0.000 0.209 231 L C 2.623 179.739 176.870 0.411 0.000 1.083 231 L CA 1.827 56.881 54.840 0.357 0.000 0.752 231 L CB -0.736 41.596 42.059 0.455 0.000 0.899 231 L HN 0.656 nan 8.230 nan 0.000 0.433 232 H N 0.046 119.249 119.070 0.223 0.000 2.253 232 H HA -0.207 4.360 4.556 0.020 0.000 0.296 232 H C 1.989 177.345 175.328 0.047 0.000 1.074 232 H CA 2.093 58.231 56.048 0.150 0.000 1.263 232 H CB -0.298 29.344 29.762 -0.201 0.000 1.363 232 H HN 0.164 nan 8.280 nan 0.000 0.489 233 F N -0.239 119.751 119.950 0.068 0.000 2.365 233 F HA -0.010 4.528 4.527 0.019 0.000 0.300 233 F C 2.765 178.513 175.800 -0.087 0.000 1.090 233 F CA 1.104 59.089 58.000 -0.026 0.000 1.408 233 F CB -0.046 38.968 39.000 0.023 0.000 1.060 233 F HN 0.147 nan 8.300 nan 0.000 0.534 234 R N -1.069 119.415 120.500 -0.027 0.000 2.140 234 R HA -0.045 4.307 4.340 0.020 0.000 0.213 234 R C 1.074 177.052 176.300 -0.537 0.000 1.059 234 R CA 1.436 57.335 56.100 -0.336 0.000 1.000 234 R CB -0.134 29.816 30.300 -0.584 0.000 0.910 234 R HN 0.328 nan 8.270 nan 0.000 0.455 235 Y N -2.680 117.501 120.300 -0.198 0.000 2.452 235 Y HA 0.254 4.815 4.550 0.019 0.000 0.262 235 Y C 0.388 175.771 175.900 -0.861 0.000 1.089 235 Y CA -0.548 57.189 58.100 -0.606 0.000 1.262 235 Y CB 0.841 38.702 38.460 -0.999 0.000 1.236 235 Y HN -0.056 nan 8.280 nan 0.000 0.512 236 F N -2.041 117.849 119.950 -0.099 0.000 2.798 236 F HA 0.238 4.778 4.527 0.020 0.000 0.328 236 F C 0.725 176.301 175.800 -0.373 0.000 1.098 236 F CA -0.690 57.189 58.000 -0.201 0.000 1.172 236 F CB -0.243 38.667 39.000 -0.151 0.000 1.072 236 F HN -0.012 nan 8.300 nan 0.000 0.555 237 H N 1.087 119.892 119.070 -0.441 0.000 2.615 237 H HA 0.081 4.649 4.556 0.019 0.000 0.363 237 H C 1.244 176.526 175.328 -0.077 0.000 1.148 237 H CA 0.648 56.487 56.048 -0.349 0.000 1.401 237 H CB 1.571 31.165 29.762 -0.282 0.000 1.461 237 H HN 0.182 nan 8.280 nan 0.000 0.588 238 S N 2.348 117.761 115.700 -0.479 0.000 2.603 238 S HA -0.013 4.469 4.470 0.020 0.000 0.229 238 S C 0.589 175.139 174.600 -0.083 0.000 0.972 238 S CA 0.300 58.358 58.200 -0.237 0.000 0.935 238 S CB 0.237 63.284 63.200 -0.256 0.000 0.769 238 S HN 0.631 nan 8.310 nan 0.000 0.536 239 Q N 0.039 119.874 119.800 0.058 0.000 2.426 239 Q HA 0.340 4.691 4.340 0.020 0.000 0.278 239 Q C -1.793 174.354 176.000 0.244 0.000 1.007 239 Q CA -0.612 55.294 55.803 0.173 0.000 0.850 239 Q CB 1.530 30.399 28.738 0.219 0.000 1.427 239 Q HN 0.195 nan 8.270 nan 0.000 0.391 240 K N 3.158 123.645 120.400 0.144 0.000 2.284 240 K HA 0.431 4.762 4.320 0.020 0.000 0.287 240 K C -0.714 175.953 176.600 0.112 0.000 1.081 240 K CA 0.135 56.491 56.287 0.115 0.000 0.910 240 K CB 0.381 32.917 32.500 0.059 0.000 1.088 240 K HN 0.402 nan 8.250 nan 0.000 0.478 241 I N 2.549 123.192 120.570 0.122 0.000 2.476 241 I HA 0.137 4.318 4.170 0.020 0.000 0.281 241 I C 0.874 176.990 176.117 -0.001 0.000 1.040 241 I CA -0.418 60.914 61.300 0.053 0.000 1.094 241 I CB 1.831 39.853 38.000 0.038 0.000 1.219 241 I HN 0.633 nan 8.210 nan 0.000 0.450 242 A N 3.875 126.690 122.820 -0.008 0.000 1.972 242 A HA -0.147 4.185 4.320 0.020 0.000 0.219 242 A C 2.325 179.875 177.584 -0.056 0.000 1.169 242 A CA 2.049 54.072 52.037 -0.022 0.000 0.635 242 A CB -0.356 18.636 19.000 -0.014 0.000 0.810 242 A HN 0.781 nan 8.150 nan 0.000 0.446 243 S N 0.077 115.732 115.700 -0.076 0.000 2.402 243 S HA 0.063 4.545 4.470 0.020 0.000 0.229 243 S C 2.023 176.513 174.600 -0.183 0.000 1.021 243 S CA 1.220 59.355 58.200 -0.108 0.000 0.974 243 S CB -0.532 62.610 63.200 -0.096 0.000 0.800 243 S HN 0.812 nan 8.310 nan 0.000 0.484 244 A N 1.539 124.201 122.820 -0.262 0.000 1.898 244 A HA 0.188 4.519 4.320 0.020 0.000 0.214 244 A C 2.403 179.859 177.584 -0.213 0.000 1.183 244 A CA 1.261 53.023 52.037 -0.459 0.000 0.622 244 A CB -1.055 17.261 19.000 -1.140 0.000 0.824 244 A HN 0.413 nan 8.150 nan 0.000 0.444 245 V N 0.233 120.101 119.914 -0.077 0.000 2.287 245 V HA -0.305 3.827 4.120 0.020 0.000 0.248 245 V C 2.541 178.654 176.094 0.032 0.000 1.053 245 V CA 2.468 64.807 62.300 0.065 0.000 1.027 245 V CB -0.741 31.105 31.823 0.039 0.000 0.646 245 V HN 0.785 nan 8.190 nan 0.000 0.447 246 E N 0.171 120.350 120.200 -0.035 0.000 2.110 246 E HA -0.270 4.092 4.350 0.020 0.000 0.193 246 E C 2.408 178.955 176.600 -0.088 0.000 0.988 246 E CA 1.332 57.709 56.400 -0.039 0.000 0.804 246 E CB -0.142 29.530 29.700 -0.047 0.000 0.745 246 E HN 0.510 nan 8.360 nan 0.000 0.458 247 R N -0.587 119.790 120.500 -0.205 0.000 2.094 247 R HA -0.218 4.134 4.340 0.020 0.000 0.239 247 R C 1.878 177.919 176.300 -0.431 0.000 1.137 247 R CA 2.097 57.965 56.100 -0.387 0.000 0.943 247 R CB -0.393 29.513 30.300 -0.656 0.000 0.850 247 R HN 0.303 nan 8.270 nan 0.000 0.433 248 Y N 0.257 120.563 120.300 0.009 0.000 2.337 248 Y HA -0.076 4.486 4.550 0.020 0.000 0.293 248 Y C 2.800 178.746 175.900 0.077 0.000 1.123 248 Y CA 1.417 59.551 58.100 0.055 0.000 1.201 248 Y CB -0.299 38.216 38.460 0.093 0.000 1.011 248 Y HN 0.308 nan 8.280 nan 0.000 0.545 249 T N -2.562 112.094 114.554 0.170 0.000 2.821 249 T HA -0.167 4.194 4.350 0.020 0.000 0.267 249 T C 1.395 176.174 174.700 0.131 0.000 1.046 249 T CA 1.563 63.751 62.100 0.148 0.000 1.139 249 T CB -0.365 68.567 68.868 0.107 0.000 0.871 249 T HN 0.146 nan 8.240 nan 0.000 0.454 250 D N 1.301 121.747 120.400 0.077 0.000 2.084 250 D HA -0.068 4.583 4.640 0.020 0.000 0.194 250 D C 2.204 178.567 176.300 0.105 0.000 0.990 250 D CA 1.454 55.500 54.000 0.076 0.000 0.826 250 D CB -0.468 40.344 40.800 0.020 0.000 0.971 250 D HN 0.488 nan 8.370 nan 0.000 0.453 251 E N 0.572 120.819 120.200 0.079 0.000 2.118 251 E HA -0.120 4.242 4.350 0.020 0.000 0.195 251 E C 1.968 178.673 176.600 0.174 0.000 0.992 251 E CA 0.652 57.117 56.400 0.108 0.000 0.804 251 E CB -0.191 29.557 29.700 0.079 0.000 0.741 251 E HN 0.050 nan 8.360 nan 0.000 0.458 252 V N 0.598 120.638 119.914 0.211 0.000 2.427 252 V HA -0.174 3.957 4.120 0.020 0.000 0.248 252 V C 2.382 178.683 176.094 0.344 0.000 1.051 252 V CA 2.005 64.479 62.300 0.290 0.000 1.048 252 V CB -0.452 31.546 31.823 0.291 0.000 0.666 252 V HN 0.240 nan 8.190 nan 0.000 0.456 253 R N -0.447 120.224 120.500 0.285 0.000 2.115 253 R HA -0.089 4.263 4.340 0.020 0.000 0.230 253 R C 2.521 179.002 176.300 0.303 0.000 1.111 253 R CA 1.121 57.432 56.100 0.352 0.000 0.976 253 R CB -0.266 30.254 30.300 0.367 0.000 0.870 253 R HN 0.418 nan 8.270 nan 0.000 0.445 254 R N 0.574 121.214 120.500 0.233 0.000 2.066 254 R HA -0.075 4.276 4.340 0.020 0.000 0.232 254 R C 2.081 178.502 176.300 0.201 0.000 1.131 254 R CA 1.112 57.333 56.100 0.200 0.000 0.955 254 R CB -0.129 30.266 30.300 0.158 0.000 0.851 254 R HN 0.025 nan 8.270 nan 0.000 0.432 255 V N 0.349 120.386 119.914 0.204 0.000 2.392 255 V HA -0.263 3.869 4.120 0.020 0.000 0.249 255 V C 1.778 177.894 176.094 0.037 0.000 1.059 255 V CA 1.712 64.126 62.300 0.191 0.000 1.051 255 V CB -0.539 31.301 31.823 0.028 0.000 0.658 255 V HN 0.373 nan 8.190 nan 0.000 0.455 256 Y N 0.827 121.055 120.300 -0.121 0.000 2.373 256 Y HA -0.007 4.556 4.550 0.021 0.000 0.293 256 Y C 2.448 178.099 175.900 -0.415 0.000 1.129 256 Y CA 1.280 59.103 58.100 -0.461 0.000 1.226 256 Y CB -0.753 37.049 38.460 -1.096 0.000 1.000 256 Y HN 0.281 nan 8.280 nan 0.000 0.549 257 G N -0.779 108.024 108.800 0.005 0.000 2.422 257 G HA2 -0.207 3.765 3.960 0.020 0.000 0.218 257 G HA3 -0.207 3.765 3.960 0.020 0.000 0.218 257 G C 1.719 176.701 174.900 0.137 0.000 1.146 257 G CA 1.299 46.528 45.100 0.216 0.000 0.769 257 G HN 0.273 nan 8.290 nan 0.000 0.547 258 V N 0.476 120.470 119.914 0.132 0.000 2.307 258 V HA -0.147 3.985 4.120 0.020 0.000 0.245 258 V C 2.999 179.174 176.094 0.135 0.000 1.045 258 V CA 1.389 63.773 62.300 0.139 0.000 1.024 258 V CB -0.390 31.538 31.823 0.176 0.000 0.651 258 V HN 0.241 nan 8.190 nan 0.000 0.449 259 V N 0.092 120.041 119.914 0.058 0.000 2.332 259 V HA -0.272 3.860 4.120 0.020 0.000 0.248 259 V C 2.583 178.496 176.094 -0.301 0.000 1.055 259 V CA 2.286 64.438 62.300 -0.247 0.000 1.038 259 V CB -0.646 30.814 31.823 -0.606 0.000 0.651 259 V HN 0.594 nan 8.190 nan 0.000 0.450 260 E N -0.165 119.959 120.200 -0.127 0.000 2.118 260 E HA -0.267 4.094 4.350 0.020 0.000 0.195 260 E C 1.993 178.582 176.600 -0.019 0.000 0.992 260 E CA 1.748 58.141 56.400 -0.011 0.000 0.804 260 E CB -0.367 29.481 29.700 0.246 0.000 0.741 260 E HN 0.475 nan 8.360 nan 0.000 0.458 261 M N 0.001 119.611 119.600 0.017 0.000 2.065 261 M HA -0.126 4.366 4.480 0.020 0.000 0.259 261 M C 2.094 178.384 176.300 -0.017 0.000 1.071 261 M CA 2.242 57.558 55.300 0.026 0.000 1.109 261 M CB -0.677 31.955 32.600 0.053 0.000 1.313 261 M HN 0.169 nan 8.290 nan 0.000 0.408 262 A N -0.066 122.738 122.820 -0.026 0.000 1.883 262 A HA -0.168 4.164 4.320 0.020 0.000 0.217 262 A C 2.151 179.625 177.584 -0.183 0.000 1.186 262 A CA 2.059 54.062 52.037 -0.056 0.000 0.624 262 A CB -1.309 17.689 19.000 -0.003 0.000 0.822 262 A HN 0.597 nan 8.150 nan 0.000 0.444 263 L N -0.852 120.177 121.223 -0.324 0.000 2.017 263 L HA -0.203 4.149 4.340 0.020 0.000 0.208 263 L C 3.119 179.875 176.870 -0.190 0.000 1.073 263 L CA 1.126 55.755 54.840 -0.352 0.000 0.745 263 L CB -0.726 41.036 42.059 -0.495 0.000 0.894 263 L HN 0.438 nan 8.230 nan 0.000 0.432 264 A N 0.032 122.781 122.820 -0.119 0.000 1.908 264 A HA -0.289 4.042 4.320 0.020 0.000 0.218 264 A C 2.306 179.870 177.584 -0.033 0.000 1.181 264 A CA 2.090 54.099 52.037 -0.045 0.000 0.627 264 A CB -0.609 18.394 19.000 0.004 0.000 0.818 264 A HN 0.544 nan 8.150 nan 0.000 0.445 265 E N -0.395 119.782 120.200 -0.038 0.000 2.051 265 E HA -0.235 4.126 4.350 0.020 0.000 0.192 265 E C 2.144 178.725 176.600 -0.032 0.000 0.991 265 E CA 1.102 57.490 56.400 -0.020 0.000 0.799 265 E CB -0.144 29.549 29.700 -0.010 0.000 0.748 265 E HN 0.501 nan 8.360 nan 0.000 0.449 266 R N 0.329 120.792 120.500 -0.062 0.000 2.092 266 R HA -0.125 4.227 4.340 0.020 0.000 0.231 266 R C 2.487 178.753 176.300 -0.058 0.000 1.119 266 R CA 1.341 57.404 56.100 -0.062 0.000 0.970 266 R CB -0.620 29.621 30.300 -0.098 0.000 0.864 266 R HN 0.138 nan 8.270 nan 0.000 0.440 267 R N 1.760 122.220 120.500 -0.067 0.000 2.073 267 R HA -0.134 4.218 4.340 0.020 0.000 0.234 267 R C 2.085 178.372 176.300 -0.022 0.000 1.134 267 R CA 1.988 58.061 56.100 -0.045 0.000 0.952 267 R CB -0.422 29.849 30.300 -0.049 0.000 0.850 267 R HN 0.346 nan 8.270 nan 0.000 0.433 268 E N -0.555 119.638 120.200 -0.011 0.000 2.110 268 E HA -0.188 4.174 4.350 0.020 0.000 0.193 268 E C 1.660 178.250 176.600 -0.016 0.000 0.988 268 E CA 1.233 57.629 56.400 -0.008 0.000 0.804 268 E CB -0.164 29.549 29.700 0.020 0.000 0.745 268 E HN 0.479 nan 8.360 nan 0.000 0.458 269 A N 0.998 123.810 122.820 -0.015 0.000 1.897 269 A HA -0.119 4.213 4.320 0.020 0.000 0.215 269 A C 2.096 179.663 177.584 -0.028 0.000 1.181 269 A CA 1.103 53.132 52.037 -0.013 0.000 0.620 269 A CB -0.622 18.371 19.000 -0.012 0.000 0.821 269 A HN 0.369 nan 8.150 nan 0.000 0.443 270 L N 0.073 121.272 121.223 -0.040 0.000 1.955 270 L HA -0.130 4.221 4.340 0.020 0.000 0.213 270 L C 2.375 179.207 176.870 -0.063 0.000 1.072 270 L CA 2.200 57.001 54.840 -0.064 0.000 0.755 270 L CB -0.768 41.258 42.059 -0.057 0.000 0.888 270 L HN 0.143 nan 8.230 nan 0.000 0.432 271 V N -0.254 119.626 119.914 -0.055 0.000 2.370 271 V HA -0.385 3.747 4.120 0.020 0.000 0.252 271 V C 2.587 178.629 176.094 -0.086 0.000 1.068 271 V CA 2.453 64.696 62.300 -0.095 0.000 1.061 271 V CB -0.565 31.089 31.823 -0.280 0.000 0.656 271 V HN 0.514 nan 8.190 nan 0.000 0.455 272 M N -1.263 118.311 119.600 -0.044 0.000 2.288 272 M HA -0.106 4.386 4.480 0.020 0.000 0.266 272 M C 2.217 178.542 176.300 0.042 0.000 1.072 272 M CA 1.374 56.701 55.300 0.045 0.000 1.132 272 M CB -0.287 32.348 32.600 0.058 0.000 1.386 272 M HN 0.322 nan 8.290 nan 0.000 0.432 273 E N 0.791 120.993 120.200 0.003 0.000 2.208 273 E HA -0.100 4.261 4.350 0.020 0.000 0.193 273 E C 1.518 178.111 176.600 -0.012 0.000 0.988 273 E CA 0.767 57.161 56.400 -0.010 0.000 0.828 273 E CB 0.182 29.859 29.700 -0.038 0.000 0.763 273 E HN 0.498 nan 8.360 nan 0.000 0.478 274 L N 0.119 121.335 121.223 -0.010 0.000 2.592 274 L HA 0.132 4.484 4.340 0.020 0.000 0.227 274 L C 0.459 177.401 176.870 0.121 0.000 1.127 274 L CA 0.133 54.980 54.840 0.013 0.000 0.884 274 L CB 0.375 42.391 42.059 -0.072 0.000 1.065 274 L HN -0.070 nan 8.230 nan 0.000 0.457 275 D N -0.482 119.989 120.400 0.119 0.000 3.118 275 D HA 0.016 4.668 4.640 0.020 0.000 0.286 275 D C 1.346 177.725 176.300 0.133 0.000 1.255 275 D CA 0.235 54.324 54.000 0.149 0.000 0.748 275 D CB 0.500 41.436 40.800 0.226 0.000 1.332 275 D HN 0.067 nan 8.370 nan 0.000 0.575 276 T N -1.629 112.976 114.554 0.085 0.000 2.737 276 T HA -0.213 4.149 4.350 0.020 0.000 0.269 276 T C 1.276 176.011 174.700 0.059 0.000 1.040 276 T CA 1.141 63.281 62.100 0.066 0.000 1.142 276 T CB -0.134 68.758 68.868 0.041 0.000 0.861 276 T HN 0.282 nan 8.240 nan 0.000 0.456 277 E N 1.292 121.524 120.200 0.052 0.000 2.516 277 E HA 0.054 4.416 4.350 0.020 0.000 0.199 277 E C 0.951 177.561 176.600 0.017 0.000 1.069 277 E CA 0.233 56.651 56.400 0.030 0.000 0.876 277 E CB -0.013 29.700 29.700 0.023 0.000 0.843 277 E HN 0.597 nan 8.360 nan 0.000 0.530 278 N N -0.606 118.119 118.700 0.042 0.000 2.167 278 N HA 0.131 4.883 4.740 0.020 0.000 0.234 278 N C 0.863 176.380 175.510 0.012 0.000 1.312 278 N CA 0.231 53.265 53.050 -0.028 0.000 0.861 278 N CB 1.047 39.495 38.487 -0.063 0.000 1.217 278 N HN 0.022 nan 8.380 nan 0.000 0.504 279 A N 1.240 124.132 122.820 0.121 0.000 1.940 279 A HA -0.035 4.297 4.320 0.020 0.000 0.219 279 A C 2.364 180.013 177.584 0.107 0.000 1.176 279 A CA 1.951 54.098 52.037 0.183 0.000 0.631 279 A CB -0.390 18.683 19.000 0.121 0.000 0.814 279 A HN 0.275 nan 8.150 nan 0.000 0.446 280 A N 0.038 122.876 122.820 0.030 0.000 1.865 280 A HA 0.081 4.413 4.320 0.020 0.000 0.217 280 A C 2.540 180.110 177.584 -0.024 0.000 1.191 280 A CA 2.388 54.428 52.037 0.005 0.000 0.623 280 A CB -1.198 17.794 19.000 -0.013 0.000 0.826 280 A HN 1.193 nan 8.150 nan 0.000 0.444 281 A N -1.753 121.002 122.820 -0.109 0.000 1.978 281 A HA -0.121 4.211 4.320 0.020 0.000 0.220 281 A C 2.082 179.575 177.584 -0.152 0.000 1.170 281 A CA 1.594 53.522 52.037 -0.182 0.000 0.636 281 A CB -0.774 18.033 19.000 -0.320 0.000 0.810 281 A HN 0.694 nan 8.150 nan 0.000 0.448 282 Y N 0.431 120.732 120.300 0.002 0.000 2.243 282 Y HA -0.154 4.408 4.550 0.020 0.000 0.293 282 Y C 3.101 179.009 175.900 0.014 0.000 1.124 282 Y CA 1.132 59.237 58.100 0.008 0.000 1.159 282 Y CB 0.014 38.486 38.460 0.020 0.000 1.008 282 Y HN 0.493 nan 8.280 nan 0.000 0.527 283 S N -0.215 115.586 115.700 0.169 0.000 2.414 283 S HA -0.054 4.427 4.470 0.020 0.000 0.227 283 S C 2.013 176.652 174.600 0.065 0.000 1.022 283 S CA 0.562 58.823 58.200 0.102 0.000 0.958 283 S CB -0.436 62.810 63.200 0.076 0.000 0.797 283 S HN 0.309 nan 8.310 nan 0.000 0.493 284 A N 1.081 123.928 122.820 0.046 0.000 2.067 284 A HA 0.504 4.836 4.320 0.020 0.000 0.217 284 A C 1.993 179.591 177.584 0.024 0.000 1.156 284 A CA 1.005 53.056 52.037 0.024 0.000 0.683 284 A CB -1.133 17.870 19.000 0.004 0.000 0.808 284 A HN 1.515 nan 8.150 nan 0.000 0.455 285 G N -1.672 107.150 108.800 0.037 0.000 2.194 285 G HA2 -0.331 3.640 3.960 0.020 0.000 0.236 285 G HA3 -0.331 3.640 3.960 0.020 0.000 0.236 285 G C 1.265 176.170 174.900 0.008 0.000 0.987 285 G CA 1.187 46.308 45.100 0.035 0.000 0.635 285 G HN 1.280 nan 8.290 nan 0.000 0.520 286 T N -2.043 112.502 114.554 -0.016 0.000 2.881 286 T HA 0.196 4.558 4.350 0.020 0.000 0.270 286 T C 1.052 175.714 174.700 -0.063 0.000 1.068 286 T CA 2.073 64.149 62.100 -0.040 0.000 1.131 286 T CB 0.022 68.858 68.868 -0.053 0.000 0.871 286 T HN 0.580 nan 8.240 nan 0.000 0.479 287 T N 4.291 118.794 114.554 -0.086 0.000 2.809 287 T HA 0.500 4.862 4.350 0.020 0.000 0.284 287 T C -2.829 171.877 174.700 0.009 0.000 0.992 287 T CA -1.389 60.639 62.100 -0.120 0.000 0.957 287 T CB 2.055 70.713 68.868 -0.349 0.000 0.942 287 T HN 0.170 nan 8.240 nan 0.000 0.439 288 P HA 0.138 nan 4.420 nan 0.000 0.268 288 P C 0.753 178.093 177.300 0.067 0.000 1.205 288 P CA -0.413 62.698 63.100 0.019 0.000 0.771 288 P CB 0.758 32.421 31.700 -0.062 0.000 0.858 289 M N 3.027 122.628 119.600 0.001 0.000 2.267 289 M HA -0.177 4.315 4.480 0.020 0.000 0.263 289 M C 2.031 177.960 176.300 -0.620 0.000 1.063 289 M CA 2.063 57.297 55.300 -0.110 0.000 1.090 289 M CB -1.211 31.472 32.600 0.140 0.000 1.392 289 M HN 0.475 nan 8.290 nan 0.000 0.422 290 S N -0.956 114.102 115.700 -1.071 0.000 2.465 290 S HA -0.174 4.308 4.470 0.020 0.000 0.241 290 S C 1.654 175.949 174.600 -0.509 0.000 1.000 290 S CA 0.862 58.248 58.200 -1.356 0.000 0.964 290 S CB -0.509 62.227 63.200 -0.774 0.000 0.763 290 S HN 0.531 nan 8.310 nan 0.000 0.512 291 Q N 1.132 120.801 119.800 -0.218 0.000 2.432 291 Q HA 0.253 4.604 4.340 0.020 0.000 0.205 291 Q C 0.832 176.840 176.000 0.014 0.000 0.945 291 Q CA 0.211 55.985 55.803 -0.049 0.000 0.924 291 Q CB -0.102 28.652 28.738 0.026 0.000 1.016 291 Q HN 0.608 nan 8.270 nan 0.000 0.503 292 S N 0.917 116.615 115.700 -0.003 0.000 2.549 292 S HA 0.078 4.560 4.470 0.020 0.000 0.279 292 S C 1.128 175.678 174.600 -0.083 0.000 1.321 292 S CA -0.381 57.805 58.200 -0.024 0.000 1.054 292 S CB 1.078 64.203 63.200 -0.126 0.000 0.899 292 S HN 0.327 nan 8.310 nan 0.000 0.497 293 R N 3.432 123.761 120.500 -0.285 0.000 2.241 293 R HA -0.030 4.322 4.340 0.020 0.000 0.224 293 R C -0.043 175.933 176.300 -0.539 0.000 1.101 293 R CA 1.498 57.306 56.100 -0.487 0.000 0.995 293 R CB -0.222 29.619 30.300 -0.764 0.000 0.870 293 R HN 0.742 nan 8.270 nan 0.000 0.463 294 F N -0.462 119.531 119.950 0.071 0.000 2.963 294 F HA 0.223 4.763 4.527 0.020 0.000 0.321 294 F C 0.526 176.421 175.800 0.158 0.000 1.234 294 F CA -0.901 57.148 58.000 0.082 0.000 1.296 294 F CB 0.351 39.309 39.000 -0.069 0.000 0.981 294 F HN -0.049 nan 8.300 nan 0.000 0.507 295 F N 1.118 121.125 119.950 0.094 0.000 2.456 295 F HA -0.036 4.504 4.527 0.020 0.000 0.298 295 F C 1.544 177.412 175.800 0.115 0.000 1.104 295 F CA 1.223 59.265 58.000 0.070 0.000 1.435 295 F CB 0.065 39.082 39.000 0.030 0.000 1.078 295 F HN 0.048 nan 8.300 nan 0.000 0.546 296 D N -1.343 119.139 120.400 0.136 0.000 2.462 296 D HA 0.002 4.653 4.640 0.020 0.000 0.221 296 D C -0.563 175.857 176.300 0.201 0.000 1.173 296 D CA -0.181 53.865 54.000 0.077 0.000 0.831 296 D CB -0.409 40.454 40.800 0.105 0.000 1.001 296 D HN 0.158 nan 8.370 nan 0.000 0.499 297 Y N 2.022 122.359 120.300 0.062 0.000 2.377 297 Y HA 0.270 4.832 4.550 0.020 0.000 0.330 297 Y C -2.060 173.706 175.900 -0.224 0.000 1.108 297 Y CA -2.326 55.768 58.100 -0.011 0.000 1.308 297 Y CB 0.586 39.076 38.460 0.049 0.000 1.216 297 Y HN 0.038 nan 8.280 nan 0.000 0.518 298 P HA 0.013 nan 4.420 nan 0.000 0.263 298 P C -1.008 175.757 177.300 -0.892 0.000 1.195 298 P CA 0.323 62.745 63.100 -1.129 0.000 0.762 298 P CB 0.646 31.555 31.700 -1.319 0.000 0.799 299 V N 1.268 120.667 119.914 -0.858 0.000 2.715 299 V HA 0.716 4.848 4.120 0.020 0.000 0.310 299 V C -0.852 174.712 176.094 -0.885 0.000 1.054 299 V CA -1.037 60.880 62.300 -0.638 0.000 0.928 299 V CB 1.724 33.358 31.823 -0.315 0.000 1.007 299 V HN 0.465 nan 8.190 nan 0.000 0.437 300 W N 1.685 122.956 121.300 -0.048 0.000 2.820 300 W HA 0.699 5.374 4.660 0.025 0.000 0.350 300 W C 0.979 177.393 176.519 -0.175 0.000 1.116 300 W CA -0.891 56.432 57.345 -0.035 0.000 1.146 300 W CB 1.877 31.345 29.460 0.014 0.000 1.433 300 W HN 0.478 nan 8.180 nan 0.000 0.561 301 L N 1.113 122.343 121.223 0.011 0.000 2.141 301 L HA 0.000 4.352 4.340 0.020 0.000 0.209 301 L C 0.236 177.063 176.870 -0.072 0.000 1.094 301 L CA 0.905 55.546 54.840 -0.332 0.000 0.763 301 L CB -0.631 40.949 42.059 -0.798 0.000 0.908 301 L HN 0.142 nan 8.230 nan 0.000 0.437 302 V N -1.239 118.716 119.914 0.067 0.000 2.808 302 V HA 0.511 4.643 4.120 0.020 0.000 0.308 302 V C 0.655 176.799 176.094 0.083 0.000 1.099 302 V CA -0.375 61.983 62.300 0.098 0.000 0.920 302 V CB 1.433 33.333 31.823 0.129 0.000 1.014 302 V HN 0.312 nan 8.190 nan 0.000 0.425 303 G N 2.672 111.507 108.800 0.059 0.000 2.233 303 G HA2 -0.240 3.732 3.960 0.020 0.000 0.270 303 G HA3 -0.240 3.732 3.960 0.020 0.000 0.270 303 G C 0.194 175.136 174.900 0.070 0.000 1.011 303 G CA 0.472 45.594 45.100 0.037 0.000 0.762 303 G HN 1.053 nan 8.290 nan 0.000 0.511 304 D N -1.317 119.161 120.400 0.131 0.000 2.737 304 D HA -0.192 4.459 4.640 0.020 0.000 0.233 304 D C 0.662 177.117 176.300 0.257 0.000 1.155 304 D CA 2.128 56.253 54.000 0.209 0.000 0.667 304 D CB -1.140 39.735 40.800 0.125 0.000 1.060 304 D HN 1.234 nan 8.370 nan 0.000 0.427 305 K N -1.426 119.068 120.400 0.156 0.000 2.542 305 K HA 0.539 4.871 4.320 0.020 0.000 0.259 305 K C -0.561 175.717 176.600 -0.537 0.000 0.932 305 K CA -1.193 55.014 56.287 -0.133 0.000 0.820 305 K CB 1.848 34.289 32.500 -0.099 0.000 1.345 305 K HN -0.064 nan 8.250 nan 0.000 0.432 306 L N 2.363 122.939 121.223 -1.079 0.000 2.514 306 L HA 0.268 4.620 4.340 0.020 0.000 0.280 306 L C -0.409 176.165 176.870 -0.492 0.000 1.223 306 L CA 1.637 55.749 54.840 -1.213 0.000 0.864 306 L CB 0.596 41.949 42.059 -1.176 0.000 1.118 306 L HN 1.001 nan 8.230 nan 0.000 0.494 307 T N 1.287 115.663 114.554 -0.296 0.000 2.762 307 T HA 0.346 4.708 4.350 0.020 0.000 0.301 307 T C 1.192 175.889 174.700 -0.005 0.000 1.299 307 T CA -0.180 61.874 62.100 -0.077 0.000 1.005 307 T CB 0.241 69.136 68.868 0.045 0.000 1.377 307 T HN 0.671 nan 8.240 nan 0.000 0.504 308 I N -0.321 120.286 120.570 0.062 0.000 2.530 308 I HA 0.087 4.268 4.170 0.020 0.000 0.257 308 I C 2.508 178.710 176.117 0.142 0.000 1.179 308 I CA 1.411 62.746 61.300 0.059 0.000 1.440 308 I CB -0.947 37.069 38.000 0.027 0.000 1.087 308 I HN 0.690 nan 8.210 nan 0.000 0.440 309 A N 1.821 124.775 122.820 0.223 0.000 1.902 309 A HA -0.195 4.136 4.320 0.020 0.000 0.217 309 A C 2.025 179.885 177.584 0.460 0.000 1.181 309 A CA 2.082 54.330 52.037 0.352 0.000 0.623 309 A CB -0.644 18.578 19.000 0.370 0.000 0.818 309 A HN 0.531 nan 8.150 nan 0.000 0.443 310 D N 0.219 120.836 120.400 0.362 0.000 2.084 310 D HA -0.102 4.549 4.640 0.020 0.000 0.196 310 D C 2.021 178.464 176.300 0.239 0.000 0.985 310 D CA 1.239 55.525 54.000 0.477 0.000 0.826 310 D CB -0.445 40.610 40.800 0.425 0.000 0.978 310 D HN 0.427 nan 8.370 nan 0.000 0.456 311 L N 1.184 122.462 121.223 0.092 0.000 2.129 311 L HA -0.192 4.160 4.340 0.020 0.000 0.212 311 L C 2.640 179.566 176.870 0.094 0.000 1.087 311 L CA 0.981 55.838 54.840 0.028 0.000 0.757 311 L CB -0.507 41.538 42.059 -0.023 0.000 0.896 311 L HN -0.022 nan 8.230 nan 0.000 0.434 312 A N -0.159 122.745 122.820 0.140 0.000 1.978 312 A HA -0.199 4.133 4.320 0.020 0.000 0.220 312 A C 1.955 179.610 177.584 0.117 0.000 1.170 312 A CA 1.591 53.672 52.037 0.073 0.000 0.636 312 A CB -0.667 18.302 19.000 -0.051 0.000 0.810 312 A HN 0.357 nan 8.150 nan 0.000 0.448 313 F N -1.313 118.749 119.950 0.186 0.000 2.335 313 F HA -0.031 4.508 4.527 0.020 0.000 0.296 313 F C 2.355 178.291 175.800 0.226 0.000 1.091 313 F CA 0.961 59.116 58.000 0.258 0.000 1.399 313 F CB -0.586 38.552 39.000 0.229 0.000 1.067 313 F HN 0.110 nan 8.300 nan 0.000 0.520 314 V N 2.155 122.180 119.914 0.186 0.000 2.250 314 V HA -0.255 3.877 4.120 0.020 0.000 0.250 314 V C -0.541 175.614 176.094 0.103 0.000 1.060 314 V CA 2.417 64.756 62.300 0.065 0.000 1.030 314 V CB -1.276 30.508 31.823 -0.065 0.000 0.643 314 V HN 0.125 nan 8.190 nan 0.000 0.445 315 P HA -0.137 nan 4.420 nan 0.000 0.216 315 P C 1.056 178.270 177.300 -0.143 0.000 1.153 315 P CA 2.152 65.205 63.100 -0.077 0.000 0.858 315 P CB -0.230 31.397 31.700 -0.123 0.000 0.789 316 W N -0.322 121.064 121.300 0.144 0.000 2.476 316 W HA 0.035 4.705 4.660 0.017 0.000 0.281 316 W C 2.068 178.742 176.519 0.258 0.000 1.230 316 W CA 0.726 58.167 57.345 0.160 0.000 1.287 316 W CB -1.480 28.050 29.460 0.117 0.000 1.108 316 W HN -0.015 nan 8.180 nan 0.000 0.567 317 N N 0.460 119.473 118.700 0.521 0.000 2.289 317 N HA -0.175 4.577 4.740 0.020 0.000 0.184 317 N C 1.124 176.773 175.510 0.233 0.000 1.016 317 N CA 1.005 54.326 53.050 0.452 0.000 0.872 317 N CB -0.297 38.415 38.487 0.375 0.000 0.973 317 N HN 0.140 nan 8.380 nan 0.000 0.433 318 N N 0.430 119.210 118.700 0.133 0.000 2.494 318 N HA -0.051 4.701 4.740 0.020 0.000 0.182 318 N C 1.506 177.035 175.510 0.032 0.000 1.076 318 N CA 0.639 53.715 53.050 0.043 0.000 0.908 318 N CB 0.325 38.786 38.487 -0.044 0.000 0.967 318 N HN 0.290 nan 8.380 nan 0.000 0.449 319 V N -2.519 117.439 119.914 0.073 0.000 3.612 319 V HA 0.139 4.271 4.120 0.020 0.000 0.268 319 V C 1.933 178.112 176.094 0.141 0.000 1.365 319 V CA 0.151 62.494 62.300 0.072 0.000 1.044 319 V CB -0.495 31.338 31.823 0.017 0.000 0.820 319 V HN 0.022 nan 8.190 nan 0.000 0.444 320 V N 0.898 120.921 119.914 0.181 0.000 3.186 320 V HA -0.172 3.960 4.120 0.020 0.000 0.270 320 V C 2.097 178.264 176.094 0.123 0.000 1.149 320 V CA 2.082 64.481 62.300 0.167 0.000 1.160 320 V CB -1.394 30.508 31.823 0.131 0.000 0.758 320 V HN 0.745 nan 8.190 nan 0.000 0.516 321 D N 0.754 121.219 120.400 0.107 0.000 2.269 321 D HA -0.196 4.456 4.640 0.020 0.000 0.208 321 D C 2.053 178.421 176.300 0.114 0.000 0.963 321 D CA 0.831 54.886 54.000 0.092 0.000 0.864 321 D CB -0.442 40.402 40.800 0.073 0.000 0.936 321 D HN 0.481 nan 8.370 nan 0.000 0.505 322 R N 0.523 121.108 120.500 0.142 0.000 2.237 322 R HA 0.041 4.393 4.340 0.020 0.000 0.219 322 R C 1.801 178.267 176.300 0.277 0.000 1.080 322 R CA 0.847 57.072 56.100 0.210 0.000 0.995 322 R CB -0.239 30.189 30.300 0.215 0.000 0.875 322 R HN 0.442 nan 8.270 nan 0.000 0.462 323 I N -4.047 116.639 120.570 0.192 0.000 3.816 323 I HA 0.411 4.592 4.170 0.020 0.000 0.334 323 I C 0.531 176.707 176.117 0.098 0.000 1.551 323 I CA 0.078 61.460 61.300 0.136 0.000 1.153 323 I CB 0.768 38.857 38.000 0.148 0.000 1.197 323 I HN 0.107 nan 8.210 nan 0.000 0.439 324 G N 2.107 110.964 108.800 0.096 0.000 2.159 324 G HA2 -0.246 3.726 3.960 0.020 0.000 0.256 324 G HA3 -0.246 3.726 3.960 0.020 0.000 0.256 324 G C -0.214 174.729 174.900 0.071 0.000 0.977 324 G CA 0.120 45.262 45.100 0.071 0.000 0.652 324 G HN 0.372 nan 8.290 nan 0.000 0.531 325 I N 1.080 121.700 120.570 0.085 0.000 2.325 325 I HA 0.362 4.544 4.170 0.020 0.000 0.291 325 I C 0.281 176.439 176.117 0.069 0.000 1.019 325 I CA -1.396 59.957 61.300 0.089 0.000 1.302 325 I CB 1.449 39.504 38.000 0.092 0.000 1.401 325 I HN 0.219 nan 8.210 nan 0.000 0.485 326 N N 5.861 124.593 118.700 0.052 0.000 2.527 326 N HA 0.360 5.112 4.740 0.020 0.000 0.236 326 N C 1.050 176.591 175.510 0.053 0.000 0.999 326 N CA -0.218 52.851 53.050 0.033 0.000 0.935 326 N CB 0.569 39.049 38.487 -0.011 0.000 1.132 326 N HN 0.585 nan 8.380 nan 0.000 0.511 327 I N 2.415 123.056 120.570 0.120 0.000 2.163 327 I HA -0.290 3.892 4.170 0.020 0.000 0.243 327 I C 2.403 178.617 176.117 0.161 0.000 1.085 327 I CA 1.022 62.463 61.300 0.235 0.000 1.347 327 I CB -0.134 38.028 38.000 0.270 0.000 1.044 327 I HN 0.646 nan 8.210 nan 0.000 0.408 328 K N 1.497 121.898 120.400 0.001 0.000 2.059 328 K HA -0.221 4.111 4.320 0.020 0.000 0.212 328 K C 1.997 178.434 176.600 -0.272 0.000 1.050 328 K CA 1.885 57.908 56.287 -0.439 0.000 0.927 328 K CB -0.097 31.964 32.500 -0.732 0.000 0.714 328 K HN 0.312 nan 8.250 nan 0.000 0.447 329 I N 0.002 120.463 120.570 -0.182 0.000 2.703 329 I HA -0.110 4.072 4.170 0.020 0.000 0.259 329 I C 1.855 177.855 176.117 -0.195 0.000 1.151 329 I CA 0.746 61.951 61.300 -0.159 0.000 1.470 329 I CB -0.101 37.821 38.000 -0.131 0.000 1.112 329 I HN 0.229 nan 8.210 nan 0.000 0.437 330 E N 0.631 120.667 120.200 -0.273 0.000 2.170 330 E HA -0.000 4.362 4.350 0.020 0.000 0.191 330 E C -0.222 175.768 176.600 -1.016 0.000 0.981 330 E CA 0.914 56.912 56.400 -0.671 0.000 0.830 330 E CB 0.297 29.497 29.700 -0.834 0.000 0.775 330 E HN 0.336 nan 8.360 nan 0.000 0.470 331 F N -0.484 119.500 119.950 0.057 0.000 2.872 331 F HA 0.279 4.819 4.527 0.021 0.000 0.365 331 F C -2.215 173.659 175.800 0.124 0.000 1.296 331 F CA -2.064 55.997 58.000 0.101 0.000 1.199 331 F CB 1.501 40.596 39.000 0.158 0.000 1.687 331 F HN -0.152 nan 8.300 nan 0.000 0.604 332 P HA -0.235 nan 4.420 nan 0.000 0.217 332 P C 1.604 179.011 177.300 0.178 0.000 1.162 332 P CA 1.758 64.954 63.100 0.160 0.000 0.901 332 P CB 0.400 32.165 31.700 0.109 0.000 0.793 333 E N -0.723 119.547 120.200 0.116 0.000 2.077 333 E HA -0.102 4.260 4.350 0.020 0.000 0.193 333 E C 2.144 178.816 176.600 0.119 0.000 0.989 333 E CA 0.890 57.309 56.400 0.031 0.000 0.800 333 E CB -1.106 28.564 29.700 -0.050 0.000 0.746 333 E HN 0.091 nan 8.360 nan 0.000 0.452 334 V N 1.006 121.051 119.914 0.218 0.000 2.407 334 V HA -0.266 3.866 4.120 0.020 0.000 0.248 334 V C 2.204 178.558 176.094 0.433 0.000 1.055 334 V CA 1.756 64.291 62.300 0.392 0.000 1.049 334 V CB -0.654 31.442 31.823 0.454 0.000 0.662 334 V HN 0.232 nan 8.190 nan 0.000 0.455 335 Y N 1.271 121.702 120.300 0.219 0.000 2.097 335 Y HA -0.256 4.306 4.550 0.020 0.000 0.282 335 Y C 2.510 178.451 175.900 0.068 0.000 1.152 335 Y CA 1.921 60.100 58.100 0.133 0.000 1.136 335 Y CB -0.261 38.250 38.460 0.084 0.000 0.975 335 Y HN 0.163 nan 8.280 nan 0.000 0.498 336 K N -1.082 119.330 120.400 0.019 0.000 2.002 336 K HA -0.257 4.074 4.320 0.020 0.000 0.209 336 K C 1.950 178.508 176.600 -0.070 0.000 1.048 336 K CA 1.782 57.980 56.287 -0.149 0.000 0.930 336 K CB -0.895 31.556 32.500 -0.083 0.000 0.714 336 K HN 0.508 nan 8.250 nan 0.000 0.438 337 W N 1.816 123.029 121.300 -0.146 0.000 2.318 337 W HA -0.262 4.409 4.660 0.018 0.000 0.313 337 W C 2.310 178.797 176.519 -0.054 0.000 1.221 337 W CA 2.262 59.519 57.345 -0.145 0.000 1.266 337 W CB -0.879 28.479 29.460 -0.170 0.000 1.150 337 W HN -0.013 nan 8.180 nan 0.000 0.496 338 T N 0.321 114.828 114.554 -0.079 0.000 2.995 338 T HA -0.105 4.257 4.350 0.020 0.000 0.269 338 T C 1.869 176.425 174.700 -0.240 0.000 1.091 338 T CA 1.446 63.387 62.100 -0.265 0.000 1.128 338 T CB -0.306 68.501 68.868 -0.101 0.000 0.891 338 T HN 0.031 nan 8.240 nan 0.000 0.492 339 K N 0.032 120.237 120.400 -0.324 0.000 2.116 339 K HA -0.007 4.325 4.320 0.020 0.000 0.203 339 K C 2.085 178.528 176.600 -0.261 0.000 1.052 339 K CA 0.793 56.856 56.287 -0.372 0.000 0.952 339 K CB -0.341 31.811 32.500 -0.581 0.000 0.729 339 K HN 0.508 nan 8.250 nan 0.000 0.446 340 H N 0.790 119.770 119.070 -0.150 0.000 2.353 340 H HA -0.000 4.567 4.556 0.020 0.000 0.300 340 H C 2.142 177.474 175.328 0.007 0.000 1.090 340 H CA 1.300 57.309 56.048 -0.065 0.000 1.327 340 H CB -0.005 29.708 29.762 -0.082 0.000 1.383 340 H HN 0.164 nan 8.280 nan 0.000 0.508 341 M N -0.530 119.129 119.600 0.098 0.000 2.132 341 M HA -0.130 4.362 4.480 0.020 0.000 0.263 341 M C 2.118 178.405 176.300 -0.021 0.000 1.065 341 M CA 1.062 56.384 55.300 0.036 0.000 1.122 341 M CB -0.081 32.472 32.600 -0.079 0.000 1.365 341 M HN 0.112 nan 8.290 nan 0.000 0.411 342 M N -0.219 119.344 119.600 -0.062 0.000 2.460 342 M HA -0.101 4.390 4.480 0.020 0.000 0.263 342 M C 1.733 178.007 176.300 -0.042 0.000 1.071 342 M CA 1.481 56.743 55.300 -0.063 0.000 1.096 342 M CB -0.999 31.547 32.600 -0.090 0.000 1.408 342 M HN 0.258 nan 8.290 nan 0.000 0.463 343 R N -0.197 120.286 120.500 -0.028 0.000 2.299 343 R HA 0.096 4.448 4.340 0.020 0.000 0.197 343 R C 0.334 176.637 176.300 0.005 0.000 0.971 343 R CA 0.004 56.097 56.100 -0.012 0.000 1.030 343 R CB 0.065 30.363 30.300 -0.003 0.000 0.932 343 R HN 0.369 nan 8.270 nan 0.000 0.477 344 R N 1.327 121.832 120.500 0.008 0.000 2.489 344 R HA 0.036 4.388 4.340 0.020 0.000 0.287 344 R C -1.834 174.466 176.300 0.000 0.000 1.053 344 R CA -1.433 54.670 56.100 0.005 0.000 1.036 344 R CB 0.297 30.593 30.300 -0.007 0.000 0.966 344 R HN -0.104 nan 8.270 nan 0.000 0.432 345 P HA -0.230 nan 4.420 nan 0.000 0.215 345 P C 0.934 178.242 177.300 0.013 0.000 1.157 345 P CA 1.556 64.661 63.100 0.008 0.000 0.868 345 P CB 0.193 31.898 31.700 0.008 0.000 0.788 346 A N -0.809 122.015 122.820 0.007 0.000 1.933 346 A HA -0.144 4.188 4.320 0.020 0.000 0.218 346 A C 2.302 179.902 177.584 0.027 0.000 1.175 346 A CA 1.701 53.749 52.037 0.018 0.000 0.628 346 A CB -1.665 17.332 19.000 -0.005 0.000 0.814 346 A HN 0.041 nan 8.150 nan 0.000 0.444 347 V N -0.053 119.866 119.914 0.008 0.000 2.427 347 V HA -0.219 3.912 4.120 0.020 0.000 0.248 347 V C 2.359 178.466 176.094 0.022 0.000 1.051 347 V CA 1.884 64.191 62.300 0.011 0.000 1.048 347 V CB -0.610 31.205 31.823 -0.014 0.000 0.666 347 V HN 0.566 nan 8.190 nan 0.000 0.456 348 I N -0.129 120.449 120.570 0.013 0.000 2.353 348 I HA -0.189 3.993 4.170 0.020 0.000 0.248 348 I C 2.512 178.649 176.117 0.034 0.000 1.119 348 I CA 1.257 62.563 61.300 0.010 0.000 1.417 348 I CB -0.279 37.722 38.000 0.002 0.000 1.078 348 I HN 0.200 nan 8.210 nan 0.000 0.421 349 K N 1.460 121.888 120.400 0.046 0.000 2.147 349 K HA -0.106 4.226 4.320 0.020 0.000 0.205 349 K C 1.917 178.583 176.600 0.110 0.000 1.049 349 K CA 1.653 57.979 56.287 0.064 0.000 0.936 349 K CB -0.195 32.342 32.500 0.061 0.000 0.722 349 K HN 0.316 nan 8.250 nan 0.000 0.446 350 A N -0.459 122.445 122.820 0.139 0.000 1.943 350 A HA 0.064 4.396 4.320 0.020 0.000 0.213 350 A C 1.674 179.433 177.584 0.292 0.000 1.181 350 A CA 0.524 52.699 52.037 0.230 0.000 0.653 350 A CB -0.309 18.820 19.000 0.214 0.000 0.833 350 A HN 0.226 nan 8.150 nan 0.000 0.451 351 L N 0.443 121.769 121.223 0.172 0.000 2.549 351 L HA -0.043 4.309 4.340 0.020 0.000 0.230 351 L C 2.355 179.234 176.870 0.015 0.000 1.162 351 L CA 1.114 55.985 54.840 0.052 0.000 0.834 351 L CB -0.811 41.192 42.059 -0.094 0.000 0.947 351 L HN 0.350 nan 8.230 nan 0.000 0.452 352 R N -0.442 120.126 120.500 0.113 0.000 2.061 352 R HA 0.103 4.455 4.340 0.020 0.000 0.230 352 R C 1.104 177.538 176.300 0.223 0.000 1.140 352 R CA 1.045 57.203 56.100 0.097 0.000 0.940 352 R CB -0.386 29.964 30.300 0.083 0.000 0.839 352 R HN 0.371 nan 8.270 nan 0.000 0.429 353 G N 1.800 110.807 108.800 0.344 0.000 2.427 353 G HA2 -0.139 3.833 3.960 0.020 0.000 0.193 353 G HA3 -0.139 3.833 3.960 0.020 0.000 0.193 353 G C -0.355 174.725 174.900 0.301 0.000 1.086 353 G CA -0.420 44.956 45.100 0.460 0.000 0.818 353 G HN 0.145 nan 8.290 nan 0.000 0.490 354 E N 0.000 120.305 120.200 0.175 0.000 2.725 354 E HA 0.000 4.362 4.350 0.020 0.000 0.291 354 E CA 0.000 56.447 56.400 0.078 0.000 0.976 354 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440