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 2pah_1_B DATA FIRST_RESID 118 DATA SEQUENCE VPWFPRTIQE LDRXXXXXXX XXXXXXADHP GFKDPVYRAR RKQFADIAYN DATA SEQUENCE YRHGQPIPRV EYMEEEKKTW GTVFKTLKSL YKTHACYEYN HIFPLLEKYC DATA SEQUENCE GFHEDNIPQL EDVSQFLQTC TGFRLRPVAG LLSSRDFLGG LAFRVFHCTQ DATA SEQUENCE YIRHGSKPMY TPEPDICHEL LGHVPLFSDR SFAQFSQEIG LASLGAPDEY DATA SEQUENCE IEKLATIYWF TVEFGLCKQG DSIKAYGAGL LSSFGELQYC LSEKPKLLPL DATA SEQUENCE ELEKTAIQNY TVTEFQPLYY VAESFNDAKE KVRNFAATIP RPFSVRYDPY DATA SEQUENCE TQRIEVLDNT QQLKILADSI NSEIGILCSA LQKIK 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 118 V HA 0.000 nan 4.120 nan 0.000 0.244 118 V C 0.000 176.202 176.094 0.181 0.000 1.182 118 V CA 0.000 62.367 62.300 0.112 0.000 1.235 118 V CB 0.000 31.889 31.823 0.109 0.000 1.184 119 P HA 0.064 nan 4.420 nan 0.000 0.266 119 P C -0.724 176.781 177.300 0.341 0.000 1.193 119 P CA 0.067 63.322 63.100 0.257 0.000 0.770 119 P CB 0.425 32.267 31.700 0.237 0.000 0.836 120 W N 4.412 125.795 121.300 0.138 0.000 2.261 120 W HA 0.462 5.121 4.660 -0.001 0.000 0.323 120 W C -1.005 175.614 176.519 0.166 0.000 1.243 120 W CA -0.266 57.117 57.345 0.063 0.000 1.210 120 W CB 0.284 29.749 29.460 0.007 0.000 1.149 120 W HN 0.337 nan 8.180 nan 0.000 0.562 121 F N 4.997 124.395 119.950 -0.921 0.000 2.599 121 F HA 0.689 5.215 4.527 -0.001 0.000 0.311 121 F C -2.599 172.354 175.800 -1.411 0.000 1.076 121 F CA -3.694 53.760 58.000 -0.910 0.000 0.937 121 F CB 0.484 39.291 39.000 -0.322 0.000 1.282 121 F HN 0.111 nan 8.300 nan 0.000 0.460 122 P HA 0.189 nan 4.420 nan 0.000 0.267 122 P C -0.183 177.182 177.300 0.109 0.000 1.205 122 P CA -0.184 62.724 63.100 -0.320 0.000 0.765 122 P CB 1.243 32.926 31.700 -0.029 0.000 0.828 123 R N 1.184 121.690 120.500 0.010 0.000 2.156 123 R HA 0.143 4.482 4.340 -0.001 0.000 0.207 123 R C 0.676 177.139 176.300 0.272 0.000 1.040 123 R CA 0.877 57.059 56.100 0.136 0.000 1.013 123 R CB -0.457 29.843 30.300 0.000 0.000 0.931 123 R HN 0.453 nan 8.270 nan 0.000 0.465 124 T N 0.638 115.293 114.554 0.169 0.000 2.940 124 T HA 0.307 4.657 4.350 -0.001 0.000 0.288 124 T C 1.257 175.869 174.700 -0.146 0.000 1.033 124 T CA -0.624 61.554 62.100 0.129 0.000 1.033 124 T CB 2.330 71.225 68.868 0.046 0.000 1.079 124 T HN -0.047 nan 8.240 nan 0.000 0.496 125 I N 0.926 121.373 120.570 -0.205 0.000 2.394 125 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 125 I C 1.910 177.666 176.117 -0.602 0.000 1.136 125 I CA 1.527 62.450 61.300 -0.628 0.000 1.425 125 I CB 0.103 37.883 38.000 -0.368 0.000 1.079 125 I HN 0.627 nan 8.210 nan 0.000 0.425 126 Q N 0.363 119.937 119.800 -0.376 0.000 2.435 126 Q HA -0.082 4.258 4.340 -0.001 0.000 0.207 126 Q C 1.535 177.469 176.000 -0.110 0.000 0.956 126 Q CA 0.674 56.339 55.803 -0.230 0.000 0.917 126 Q CB -0.006 28.679 28.738 -0.088 0.000 0.997 126 Q HN 0.518 nan 8.270 nan 0.000 0.497 127 E N 0.249 120.386 120.200 -0.105 0.000 2.511 127 E HA -0.041 4.308 4.350 -0.001 0.000 0.196 127 E C 0.895 177.544 176.600 0.083 0.000 1.066 127 E CA 0.268 56.693 56.400 0.042 0.000 0.871 127 E CB 0.094 29.865 29.700 0.118 0.000 0.863 127 E HN 0.435 nan 8.360 nan 0.000 0.520 128 L N 0.845 122.039 121.223 -0.049 0.000 2.610 128 L HA -0.046 4.293 4.340 -0.001 0.000 0.232 128 L C 0.974 177.905 176.870 0.101 0.000 1.149 128 L CA 0.159 55.020 54.840 0.035 0.000 0.872 128 L CB -0.056 41.980 42.059 -0.039 0.000 0.992 128 L HN -0.070 nan 8.230 nan 0.000 0.447 129 D N 0.248 120.687 120.400 0.065 0.000 2.392 129 D HA -0.029 4.610 4.640 -0.001 0.000 0.228 129 D C 1.022 177.363 176.300 0.068 0.000 1.003 129 D CA 0.506 54.546 54.000 0.067 0.000 0.917 129 D CB 0.096 40.915 40.800 0.032 0.000 0.890 129 D HN 0.179 nan 8.370 nan 0.000 0.532 145 D N 0.406 120.725 120.400 -0.134 0.000 2.311 145 D HA -0.190 4.450 4.640 -0.001 0.000 0.212 145 D C 0.617 176.987 176.300 0.117 0.000 0.972 145 D CA 0.815 54.823 54.000 0.013 0.000 0.887 145 D CB -0.732 40.084 40.800 0.026 0.000 0.915 145 D HN 0.585 nan 8.370 nan 0.000 0.497 146 H N 2.700 121.789 119.070 0.032 0.000 2.899 146 H HA 0.135 4.690 4.556 -0.001 0.000 0.303 146 H C -2.177 173.269 175.328 0.197 0.000 1.042 146 H CA -1.514 54.618 56.048 0.140 0.000 1.479 146 H CB 0.885 30.727 29.762 0.134 0.000 1.493 146 H HN -0.010 nan 8.280 nan 0.000 0.534 147 P HA 0.107 nan 4.420 nan 0.000 0.271 147 P C 0.656 178.082 177.300 0.210 0.000 1.233 147 P CA 0.734 63.921 63.100 0.144 0.000 0.764 147 P CB 0.604 32.382 31.700 0.129 0.000 0.825 148 G N 3.100 111.944 108.800 0.072 0.000 2.184 148 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.206 148 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.206 148 G C 0.405 175.431 174.900 0.211 0.000 0.995 148 G CA 0.020 44.995 45.100 -0.210 0.000 0.651 148 G HN 0.466 nan 8.290 nan 0.000 0.511 149 F N 1.679 121.725 119.950 0.160 0.000 2.216 149 F HA 0.162 4.688 4.527 -0.001 0.000 0.300 149 F C 2.205 178.023 175.800 0.030 0.000 1.085 149 F CA 2.090 60.136 58.000 0.077 0.000 1.326 149 F CB 0.037 39.094 39.000 0.095 0.000 1.027 149 F HN 0.226 nan 8.300 nan 0.000 0.497 150 K N -0.507 119.906 120.400 0.021 0.000 2.426 150 K HA -0.031 4.288 4.320 -0.001 0.000 0.193 150 K C 0.113 176.666 176.600 -0.078 0.000 1.028 150 K CA 0.196 56.436 56.287 -0.078 0.000 1.047 150 K CB -0.150 32.379 32.500 0.048 0.000 0.821 150 K HN 0.100 nan 8.250 nan 0.000 0.513 151 D N 1.926 122.293 120.400 -0.055 0.000 2.365 151 D HA 0.074 4.713 4.640 -0.001 0.000 0.237 151 D C -1.948 174.346 176.300 -0.010 0.000 1.190 151 D CA -2.309 51.689 54.000 -0.002 0.000 0.867 151 D CB 1.571 42.387 40.800 0.026 0.000 1.050 151 D HN -0.115 nan 8.370 nan 0.000 0.491 152 P HA -0.114 nan 4.420 nan 0.000 0.218 152 P C 1.525 178.812 177.300 -0.023 0.000 1.149 152 P CA 0.335 63.404 63.100 -0.052 0.000 0.817 152 P CB 0.558 32.230 31.700 -0.046 0.000 0.785 153 V N -0.867 119.067 119.914 0.033 0.000 2.251 153 V HA -0.240 3.879 4.120 -0.001 0.000 0.237 153 V C 2.336 178.481 176.094 0.085 0.000 1.040 153 V CA 1.629 63.960 62.300 0.052 0.000 1.005 153 V CB -1.564 30.311 31.823 0.087 0.000 0.645 153 V HN -0.023 nan 8.190 nan 0.000 0.458 154 Y N 1.372 121.702 120.300 0.050 0.000 2.173 154 Y HA -0.335 4.214 4.550 -0.001 0.000 0.282 154 Y C 2.669 178.587 175.900 0.030 0.000 1.192 154 Y CA 2.365 60.524 58.100 0.098 0.000 1.176 154 Y CB -0.427 38.152 38.460 0.198 0.000 0.969 154 Y HN 0.095 nan 8.280 nan 0.000 0.519 155 R N 0.073 120.488 120.500 -0.142 0.000 2.088 155 R HA -0.185 4.155 4.340 -0.001 0.000 0.232 155 R C 2.437 178.596 176.300 -0.235 0.000 1.136 155 R CA 1.725 57.663 56.100 -0.269 0.000 0.926 155 R CB -0.807 29.383 30.300 -0.183 0.000 0.837 155 R HN 0.425 nan 8.270 nan 0.000 0.429 156 A N 0.513 123.243 122.820 -0.149 0.000 2.125 156 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 156 A C 2.047 179.535 177.584 -0.161 0.000 1.156 156 A CA 1.495 53.452 52.037 -0.133 0.000 0.671 156 A CB -0.417 18.525 19.000 -0.097 0.000 0.794 156 A HN 0.337 nan 8.150 nan 0.000 0.459 157 R N 0.030 120.431 120.500 -0.165 0.000 2.062 157 R HA -0.003 4.336 4.340 -0.001 0.000 0.229 157 R C 2.190 178.342 176.300 -0.247 0.000 1.128 157 R CA 1.759 57.730 56.100 -0.214 0.000 0.960 157 R CB -0.466 29.800 30.300 -0.057 0.000 0.855 157 R HN 0.423 nan 8.270 nan 0.000 0.432 158 R N 0.187 120.571 120.500 -0.193 0.000 2.237 158 R HA -0.063 4.276 4.340 -0.001 0.000 0.219 158 R C 1.784 178.020 176.300 -0.107 0.000 1.080 158 R CA 1.419 57.452 56.100 -0.113 0.000 0.995 158 R CB -0.038 29.967 30.300 -0.492 0.000 0.875 158 R HN 0.176 nan 8.270 nan 0.000 0.462 159 K N -0.262 120.053 120.400 -0.142 0.000 2.314 159 K HA -0.087 4.232 4.320 -0.001 0.000 0.198 159 K C 1.853 178.416 176.600 -0.062 0.000 1.045 159 K CA 0.623 56.862 56.287 -0.079 0.000 0.988 159 K CB 0.214 32.664 32.500 -0.085 0.000 0.783 159 K HN 0.156 nan 8.250 nan 0.000 0.484 160 Q N -0.284 119.422 119.800 -0.158 0.000 2.083 160 Q HA -0.095 4.244 4.340 -0.001 0.000 0.198 160 Q C 1.576 177.469 176.000 -0.178 0.000 0.969 160 Q CA 1.499 57.168 55.803 -0.222 0.000 0.838 160 Q CB -0.060 28.434 28.738 -0.406 0.000 0.900 160 Q HN 0.319 nan 8.270 nan 0.000 0.436 161 F N 0.172 120.089 119.950 -0.054 0.000 2.075 161 F HA -0.192 4.334 4.527 -0.001 0.000 0.297 161 F C 2.465 178.236 175.800 -0.049 0.000 1.113 161 F CA 0.688 58.671 58.000 -0.028 0.000 1.218 161 F CB -0.369 38.667 39.000 0.060 0.000 0.984 161 F HN 0.204 nan 8.300 nan 0.000 0.472 162 A N -0.053 122.840 122.820 0.121 0.000 1.917 162 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 162 A C 1.995 179.469 177.584 -0.183 0.000 1.182 162 A CA 2.229 54.208 52.037 -0.097 0.000 0.633 162 A CB -0.981 17.988 19.000 -0.052 0.000 0.819 162 A HN 0.361 nan 8.150 nan 0.000 0.448 163 D N -0.280 120.158 120.400 0.063 0.000 2.149 163 D HA -0.140 4.499 4.640 -0.001 0.000 0.198 163 D C 1.896 178.258 176.300 0.104 0.000 0.990 163 D CA 1.421 55.533 54.000 0.186 0.000 0.839 163 D CB -0.203 40.664 40.800 0.113 0.000 0.948 163 D HN 0.552 nan 8.370 nan 0.000 0.460 164 I N 1.428 122.027 120.570 0.049 0.000 2.163 164 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 164 I C 2.666 178.823 176.117 0.066 0.000 1.085 164 I CA 1.091 62.428 61.300 0.061 0.000 1.347 164 I CB -0.248 37.792 38.000 0.067 0.000 1.044 164 I HN -0.071 nan 8.210 nan 0.000 0.408 165 A N 0.432 123.231 122.820 -0.035 0.000 1.865 165 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 165 A C 2.199 179.790 177.584 0.011 0.000 1.191 165 A CA 1.635 53.625 52.037 -0.078 0.000 0.623 165 A CB -1.338 17.502 19.000 -0.268 0.000 0.826 165 A HN 0.469 nan 8.150 nan 0.000 0.444 166 Y N 0.329 120.683 120.300 0.090 0.000 2.315 166 Y HA -0.195 4.355 4.550 -0.001 0.000 0.288 166 Y C 2.153 178.092 175.900 0.066 0.000 1.154 166 Y CA 1.027 59.167 58.100 0.067 0.000 1.229 166 Y CB -0.124 38.358 38.460 0.038 0.000 0.980 166 Y HN 0.359 nan 8.280 nan 0.000 0.540 167 N N -1.203 117.625 118.700 0.214 0.000 2.373 167 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 167 N C -0.307 175.278 175.510 0.125 0.000 1.082 167 N CA 0.161 53.295 53.050 0.140 0.000 0.885 167 N CB -0.071 38.483 38.487 0.111 0.000 0.977 167 N HN 0.244 nan 8.380 nan 0.000 0.462 168 Y N 2.059 122.384 120.300 0.042 0.000 2.436 168 Y HA 0.219 4.768 4.550 -0.001 0.000 0.336 168 Y C -0.071 175.849 175.900 0.034 0.000 1.049 168 Y CA -0.306 57.808 58.100 0.023 0.000 1.294 168 Y CB 0.223 38.685 38.460 0.004 0.000 1.179 168 Y HN -0.237 nan 8.280 nan 0.000 0.520 169 R N 3.732 123.815 120.500 -0.695 0.000 2.637 169 R HA 0.243 4.582 4.340 -0.001 0.000 0.291 169 R C -1.162 174.697 176.300 -0.735 0.000 0.963 169 R CA -1.067 54.745 56.100 -0.480 0.000 0.901 169 R CB 0.590 30.753 30.300 -0.228 0.000 1.160 169 R HN 0.832 nan 8.270 nan 0.000 0.457 170 H N 0.520 119.333 119.070 -0.428 0.000 3.016 170 H HA 0.200 4.755 4.556 -0.001 0.000 0.345 170 H C 1.303 176.510 175.328 -0.201 0.000 1.066 170 H CA 2.409 58.306 56.048 -0.253 0.000 1.390 170 H CB 0.496 30.199 29.762 -0.099 0.000 1.344 170 H HN 0.733 nan 8.280 nan 0.000 0.605 171 G N 2.755 111.061 108.800 -0.823 0.000 2.358 171 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.224 171 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.224 171 G C 0.079 174.836 174.900 -0.240 0.000 1.073 171 G CA 0.282 45.096 45.100 -0.475 0.000 0.635 171 G HN 0.969 nan 8.290 nan 0.000 0.509 172 Q N 1.953 121.618 119.800 -0.224 0.000 2.259 172 Q HA 0.619 4.958 4.340 -0.001 0.000 0.246 172 Q C -2.616 173.434 176.000 0.082 0.000 0.920 172 Q CA -1.891 53.859 55.803 -0.088 0.000 0.895 172 Q CB 1.896 30.564 28.738 -0.116 0.000 1.220 172 Q HN 0.317 nan 8.270 nan 0.000 0.439 173 P HA 0.088 nan 4.420 nan 0.000 0.268 173 P C -0.299 177.123 177.300 0.203 0.000 1.205 173 P CA 0.062 63.236 63.100 0.124 0.000 0.771 173 P CB 0.530 32.267 31.700 0.061 0.000 0.858 174 I N 4.695 125.327 120.570 0.104 0.000 2.662 174 I HA 0.039 4.209 4.170 -0.001 0.000 0.285 174 I C -1.490 174.635 176.117 0.014 0.000 1.161 174 I CA -1.696 59.576 61.300 -0.047 0.000 1.415 174 I CB -0.418 37.463 38.000 -0.199 0.000 1.385 174 I HN 0.196 nan 8.210 nan 0.000 0.552 175 P HA 0.063 nan 4.420 nan 0.000 0.266 175 P C -0.593 176.724 177.300 0.028 0.000 1.195 175 P CA 0.100 63.226 63.100 0.043 0.000 0.768 175 P CB 0.488 32.221 31.700 0.055 0.000 0.838 176 R N 1.078 121.596 120.500 0.030 0.000 2.528 176 R HA 0.605 4.944 4.340 -0.001 0.000 0.271 176 R C -0.339 175.979 176.300 0.031 0.000 1.056 176 R CA -0.930 55.194 56.100 0.040 0.000 1.117 176 R CB 0.850 31.171 30.300 0.034 0.000 1.085 176 R HN 0.259 nan 8.270 nan 0.000 0.530 177 V N 0.854 120.799 119.914 0.051 0.000 2.876 177 V HA 0.167 4.286 4.120 -0.001 0.000 0.312 177 V C -0.536 175.543 176.094 -0.026 0.000 1.085 177 V CA -0.778 61.492 62.300 -0.050 0.000 0.945 177 V CB 2.034 33.758 31.823 -0.166 0.000 1.017 177 V HN 0.739 nan 8.190 nan 0.000 0.428 178 E N 2.608 122.764 120.200 -0.074 0.000 1.924 178 E HA 0.312 4.662 4.350 -0.001 0.000 0.261 178 E C -1.145 175.446 176.600 -0.015 0.000 1.088 178 E CA -0.327 56.073 56.400 -0.000 0.000 0.909 178 E CB 0.257 29.948 29.700 -0.016 0.000 1.112 178 E HN 0.588 nan 8.360 nan 0.000 0.425 179 Y N 2.220 122.531 120.300 0.017 0.000 2.578 179 Y HA -0.029 4.520 4.550 -0.001 0.000 0.339 179 Y C 1.000 176.916 175.900 0.026 0.000 1.231 179 Y CA 0.140 58.267 58.100 0.045 0.000 1.461 179 Y CB 0.523 38.974 38.460 -0.016 0.000 1.323 179 Y HN 0.323 nan 8.280 nan 0.000 0.590 180 M N 1.475 121.186 119.600 0.185 0.000 2.359 180 M HA 0.159 4.639 4.480 -0.001 0.000 0.322 180 M C 0.973 177.339 176.300 0.110 0.000 1.166 180 M CA -0.519 54.849 55.300 0.115 0.000 1.067 180 M CB 1.180 33.836 32.600 0.093 0.000 1.523 180 M HN 0.626 nan 8.290 nan 0.000 0.467 181 E N 0.992 121.233 120.200 0.069 0.000 2.085 181 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 181 E C 1.453 178.085 176.600 0.054 0.000 0.994 181 E CA 1.686 58.117 56.400 0.051 0.000 0.801 181 E CB 0.010 29.729 29.700 0.031 0.000 0.743 181 E HN 0.582 nan 8.360 nan 0.000 0.453 182 E N 0.312 120.543 120.200 0.053 0.000 2.267 182 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 182 E C 1.618 178.248 176.600 0.050 0.000 0.998 182 E CA 1.177 57.596 56.400 0.033 0.000 0.830 182 E CB -0.034 29.683 29.700 0.027 0.000 0.751 182 E HN 0.415 nan 8.360 nan 0.000 0.491 183 E N 0.182 120.447 120.200 0.108 0.000 2.057 183 E HA 0.019 4.368 4.350 -0.001 0.000 0.190 183 E C 1.770 178.461 176.600 0.152 0.000 0.969 183 E CA 0.384 56.881 56.400 0.162 0.000 0.812 183 E CB -0.022 29.841 29.700 0.272 0.000 0.777 183 E HN 0.069 nan 8.360 nan 0.000 0.455 184 K N 1.315 121.786 120.400 0.119 0.000 2.211 184 K HA -0.180 4.140 4.320 -0.001 0.000 0.204 184 K C 2.120 178.796 176.600 0.126 0.000 1.047 184 K CA 0.961 57.305 56.287 0.094 0.000 0.935 184 K CB -0.023 32.496 32.500 0.032 0.000 0.728 184 K HN -0.024 nan 8.250 nan 0.000 0.452 185 K N 0.595 121.045 120.400 0.083 0.000 2.031 185 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 185 K C 1.765 178.402 176.600 0.061 0.000 1.049 185 K CA 1.562 57.879 56.287 0.051 0.000 0.939 185 K CB 0.062 32.575 32.500 0.021 0.000 0.717 185 K HN -0.009 nan 8.250 nan 0.000 0.438 186 T N 0.993 115.594 114.554 0.079 0.000 2.833 186 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 186 T C 1.261 176.041 174.700 0.132 0.000 1.054 186 T CA 1.184 63.331 62.100 0.077 0.000 1.135 186 T CB -0.335 68.578 68.868 0.075 0.000 0.869 186 T HN 0.491 nan 8.240 nan 0.000 0.466 187 W N 2.117 123.409 121.300 -0.013 0.000 2.354 187 W HA -0.080 4.580 4.660 -0.001 0.000 0.315 187 W C 2.257 178.791 176.519 0.024 0.000 1.206 187 W CA 1.163 58.498 57.345 -0.018 0.000 1.290 187 W CB -0.769 28.626 29.460 -0.110 0.000 1.152 187 W HN 0.330 nan 8.180 nan 0.000 0.489 188 G N 0.151 108.940 108.800 -0.018 0.000 2.443 188 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.219 188 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.219 188 G C 1.374 176.231 174.900 -0.071 0.000 1.131 188 G CA 1.435 46.467 45.100 -0.113 0.000 0.775 188 G HN 0.296 nan 8.290 nan 0.000 0.547 189 T N 0.460 114.983 114.554 -0.053 0.000 2.951 189 T HA -0.029 4.320 4.350 -0.001 0.000 0.268 189 T C 2.442 177.081 174.700 -0.101 0.000 1.073 189 T CA 1.116 63.178 62.100 -0.064 0.000 1.134 189 T CB 0.071 68.913 68.868 -0.042 0.000 0.884 189 T HN 0.131 nan 8.240 nan 0.000 0.479 190 V N 0.049 119.896 119.914 -0.112 0.000 2.825 190 V HA 0.150 4.269 4.120 -0.001 0.000 0.246 190 V C 1.779 177.761 176.094 -0.187 0.000 1.068 190 V CA 0.572 62.794 62.300 -0.131 0.000 1.088 190 V CB -0.580 31.192 31.823 -0.086 0.000 0.733 190 V HN 0.405 nan 8.190 nan 0.000 0.468 191 F N 1.256 120.937 119.950 -0.449 0.000 2.365 191 F HA -0.049 4.478 4.527 -0.001 0.000 0.300 191 F C 2.231 177.914 175.800 -0.196 0.000 1.090 191 F CA 1.770 59.514 58.000 -0.426 0.000 1.408 191 F CB 0.102 38.668 39.000 -0.724 0.000 1.060 191 F HN 0.010 nan 8.300 nan 0.000 0.534 192 K N -0.985 119.392 120.400 -0.038 0.000 2.141 192 K HA -0.091 4.228 4.320 -0.001 0.000 0.202 192 K C 2.253 178.757 176.600 -0.161 0.000 1.045 192 K CA 1.277 57.532 56.287 -0.054 0.000 0.971 192 K CB -0.455 32.032 32.500 -0.023 0.000 0.795 192 K HN 0.142 nan 8.250 nan 0.000 0.459 193 T N 0.783 115.211 114.554 -0.210 0.000 2.803 193 T HA -0.074 4.275 4.350 -0.001 0.000 0.269 193 T C 1.705 176.259 174.700 -0.244 0.000 1.052 193 T CA 1.261 63.175 62.100 -0.310 0.000 1.136 193 T CB -0.028 68.570 68.868 -0.449 0.000 0.864 193 T HN 0.200 nan 8.240 nan 0.000 0.467 194 L N -0.311 120.732 121.223 -0.300 0.000 2.298 194 L HA 0.274 4.614 4.340 -0.001 0.000 0.209 194 L C 2.646 179.003 176.870 -0.856 0.000 1.084 194 L CA 0.570 55.089 54.840 -0.534 0.000 0.816 194 L CB -0.358 41.369 42.059 -0.555 0.000 0.967 194 L HN 0.168 nan 8.230 nan 0.000 0.460 195 K N 0.667 120.738 120.400 -0.547 0.000 2.211 195 K HA -0.193 4.126 4.320 -0.001 0.000 0.204 195 K C 2.252 178.696 176.600 -0.259 0.000 1.047 195 K CA 1.671 57.740 56.287 -0.363 0.000 0.935 195 K CB 0.073 32.422 32.500 -0.251 0.000 0.728 195 K HN 0.363 nan 8.250 nan 0.000 0.452 196 S N 0.286 115.840 115.700 -0.244 0.000 2.395 196 S HA -0.055 4.414 4.470 -0.001 0.000 0.225 196 S C 1.700 176.183 174.600 -0.194 0.000 1.027 196 S CA 0.583 58.689 58.200 -0.155 0.000 0.965 196 S CB -0.290 62.851 63.200 -0.097 0.000 0.812 196 S HN 0.322 nan 8.310 nan 0.000 0.482 197 L N -0.371 120.687 121.223 -0.274 0.000 2.612 197 L HA 0.246 4.586 4.340 -0.001 0.000 0.230 197 L C 1.737 178.431 176.870 -0.293 0.000 1.140 197 L CA 0.110 54.783 54.840 -0.279 0.000 0.896 197 L CB -0.527 41.456 42.059 -0.126 0.000 1.065 197 L HN 0.187 nan 8.230 nan 0.000 0.447 198 Y N 1.461 121.582 120.300 -0.300 0.000 2.176 198 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 198 Y C 2.558 178.275 175.900 -0.306 0.000 1.122 198 Y CA 0.729 58.577 58.100 -0.420 0.000 1.128 198 Y CB -0.393 37.703 38.460 -0.607 0.000 1.005 198 Y HN 0.213 nan 8.280 nan 0.000 0.509 199 K N -1.118 119.254 120.400 -0.047 0.000 2.280 199 K HA -0.085 4.235 4.320 -0.001 0.000 0.202 199 K C 1.431 177.979 176.600 -0.088 0.000 1.047 199 K CA 1.738 57.999 56.287 -0.043 0.000 0.942 199 K CB -0.605 31.883 32.500 -0.021 0.000 0.739 199 K HN 0.181 nan 8.250 nan 0.000 0.457 200 T N 0.853 115.299 114.554 -0.179 0.000 2.815 200 T HA -0.015 4.335 4.350 -0.001 0.000 0.244 200 T C 1.575 176.121 174.700 -0.257 0.000 1.040 200 T CA 0.870 62.792 62.100 -0.297 0.000 1.176 200 T CB -0.250 68.279 68.868 -0.564 0.000 0.880 200 T HN 0.323 nan 8.240 nan 0.000 0.414 201 H N 1.177 120.192 119.070 -0.093 0.000 2.465 201 H HA 0.534 5.090 4.556 -0.001 0.000 0.289 201 H C 1.326 176.582 175.328 -0.120 0.000 1.022 201 H CA 0.152 56.133 56.048 -0.113 0.000 1.340 201 H CB -0.678 28.995 29.762 -0.148 0.000 1.437 201 H HN 0.340 nan 8.280 nan 0.000 0.539 202 A N 1.721 124.519 122.820 -0.038 0.000 2.425 202 A HA 0.227 4.546 4.320 -0.001 0.000 0.242 202 A C 1.037 178.571 177.584 -0.082 0.000 1.077 202 A CA -0.023 51.906 52.037 -0.181 0.000 0.781 202 A CB -0.036 18.646 19.000 -0.531 0.000 1.020 202 A HN 0.578 nan 8.150 nan 0.000 0.494 203 C N 1.473 120.756 119.300 -0.028 0.000 2.649 203 C HA 0.415 4.874 4.460 -0.001 0.000 0.377 203 C C 1.536 176.607 174.990 0.135 0.000 1.321 203 C CA -0.133 58.942 59.018 0.095 0.000 2.368 203 C CB -0.591 27.264 27.740 0.191 0.000 2.597 203 C HN 0.958 nan 8.230 nan 0.000 0.678 204 Y N 2.134 122.468 120.300 0.057 0.000 2.053 204 Y HA -0.156 4.393 4.550 -0.001 0.000 0.277 204 Y C 2.163 178.130 175.900 0.112 0.000 1.159 204 Y CA 2.675 60.813 58.100 0.064 0.000 1.125 204 Y CB -0.822 37.658 38.460 0.032 0.000 0.969 204 Y HN 0.809 nan 8.280 nan 0.000 0.492 205 E N -0.719 119.280 120.200 -0.336 0.000 2.233 205 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 205 E C 1.956 178.409 176.600 -0.245 0.000 1.004 205 E CA 1.797 57.949 56.400 -0.414 0.000 0.819 205 E CB -0.746 28.854 29.700 -0.167 0.000 0.738 205 E HN 0.793 nan 8.360 nan 0.000 0.478 206 Y N 0.922 121.062 120.300 -0.266 0.000 2.176 206 Y HA -0.089 4.460 4.550 -0.001 0.000 0.291 206 Y C 1.791 177.540 175.900 -0.251 0.000 1.122 206 Y CA 1.037 58.953 58.100 -0.307 0.000 1.128 206 Y CB 0.125 38.352 38.460 -0.390 0.000 1.005 206 Y HN 0.008 nan 8.280 nan 0.000 0.509 207 N N -0.505 118.267 118.700 0.120 0.000 2.364 207 N HA -0.238 4.502 4.740 -0.001 0.000 0.183 207 N C 1.714 177.306 175.510 0.137 0.000 1.022 207 N CA 1.454 54.574 53.050 0.116 0.000 0.883 207 N CB -0.565 37.996 38.487 0.124 0.000 0.965 207 N HN 0.625 nan 8.380 nan 0.000 0.438 208 H N 0.267 119.296 119.070 -0.068 0.000 2.343 208 H HA 0.012 4.567 4.556 -0.001 0.000 0.303 208 H C 1.926 177.230 175.328 -0.040 0.000 1.068 208 H CA 0.666 56.667 56.048 -0.077 0.000 1.359 208 H CB 0.073 29.628 29.762 -0.346 0.000 1.402 208 H HN 0.027 nan 8.280 nan 0.000 0.515 209 I N 0.710 121.048 120.570 -0.386 0.000 2.546 209 I HA -0.125 4.044 4.170 -0.001 0.000 0.255 209 I C 2.136 178.148 176.117 -0.175 0.000 1.163 209 I CA 0.629 61.695 61.300 -0.390 0.000 1.457 209 I CB -0.802 36.995 38.000 -0.339 0.000 1.092 209 I HN 0.208 nan 8.210 nan 0.000 0.434 210 F N 2.118 121.897 119.950 -0.285 0.000 2.043 210 F HA -0.237 4.289 4.527 -0.001 0.000 0.297 210 F C -0.352 175.379 175.800 -0.115 0.000 1.118 210 F CA 2.117 59.989 58.000 -0.213 0.000 1.202 210 F CB -1.467 37.491 39.000 -0.071 0.000 0.965 210 F HN 0.121 nan 8.300 nan 0.000 0.482 211 P HA -0.179 nan 4.420 nan 0.000 0.220 211 P C 1.445 178.712 177.300 -0.055 0.000 1.144 211 P CA 1.499 64.602 63.100 0.006 0.000 0.800 211 P CB -0.122 31.612 31.700 0.056 0.000 0.772 212 L N -2.252 118.943 121.223 -0.048 0.000 2.209 212 L HA -0.013 4.327 4.340 -0.001 0.000 0.207 212 L C 2.339 179.196 176.870 -0.022 0.000 1.094 212 L CA 0.705 55.598 54.840 0.087 0.000 0.790 212 L CB -0.616 41.497 42.059 0.090 0.000 0.932 212 L HN -0.067 nan 8.230 nan 0.000 0.447 213 L N -0.475 120.600 121.223 -0.247 0.000 2.072 213 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 213 L C 2.489 179.154 176.870 -0.341 0.000 1.079 213 L CA 1.230 55.764 54.840 -0.510 0.000 0.752 213 L CB -0.313 41.100 42.059 -1.076 0.000 0.906 213 L HN 0.255 nan 8.230 nan 0.000 0.436 214 E N 0.107 120.137 120.200 -0.282 0.000 2.047 214 E HA -0.266 4.083 4.350 -0.001 0.000 0.191 214 E C 2.020 178.552 176.600 -0.113 0.000 0.987 214 E CA 1.075 57.435 56.400 -0.067 0.000 0.799 214 E CB -0.064 29.596 29.700 -0.066 0.000 0.752 214 E HN 0.288 nan 8.360 nan 0.000 0.449 215 K N -0.464 119.806 120.400 -0.217 0.000 2.439 215 K HA -0.097 4.223 4.320 -0.001 0.000 0.197 215 K C 0.893 177.114 176.600 -0.632 0.000 1.041 215 K CA 0.936 56.979 56.287 -0.407 0.000 0.970 215 K CB 0.250 32.451 32.500 -0.500 0.000 0.773 215 K HN 0.164 nan 8.250 nan 0.000 0.479 216 Y N -2.001 118.147 120.300 -0.253 0.000 2.697 216 Y HA 0.065 4.614 4.550 -0.001 0.000 0.268 216 Y C 1.709 177.447 175.900 -0.270 0.000 1.092 216 Y CA -0.231 57.669 58.100 -0.333 0.000 1.304 216 Y CB 0.384 38.470 38.460 -0.624 0.000 1.446 216 Y HN -0.049 nan 8.280 nan 0.000 0.491 217 C N 1.293 120.537 119.300 -0.092 0.000 2.454 217 C HA 0.417 4.876 4.460 -0.001 0.000 0.321 217 C C 1.500 176.590 174.990 0.167 0.000 1.299 217 C CA 0.472 59.528 59.018 0.062 0.000 1.683 217 C CB -1.497 26.354 27.740 0.185 0.000 1.772 217 C HN 0.856 nan 8.230 nan 0.000 0.596 218 G N 0.901 109.752 108.800 0.085 0.000 2.295 218 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.287 218 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.287 218 G C -0.207 174.745 174.900 0.086 0.000 1.055 218 G CA -0.426 44.698 45.100 0.040 0.000 0.922 218 G HN 0.489 nan 8.290 nan 0.000 0.503 219 F N 1.647 121.583 119.950 -0.023 0.000 2.566 219 F HA 0.435 4.962 4.527 -0.001 0.000 0.349 219 F C 0.928 176.783 175.800 0.092 0.000 1.245 219 F CA -0.231 57.831 58.000 0.103 0.000 1.169 219 F CB 0.245 39.263 39.000 0.030 0.000 1.470 219 F HN 0.378 nan 8.300 nan 0.000 0.634 220 H N 1.867 120.771 119.070 -0.278 0.000 2.930 220 H HA 0.161 4.717 4.556 -0.001 0.000 0.371 220 H C 0.707 175.486 175.328 -0.914 0.000 1.169 220 H CA -0.644 55.070 56.048 -0.557 0.000 1.157 220 H CB 1.688 31.337 29.762 -0.188 0.000 1.789 220 H HN 0.598 nan 8.280 nan 0.000 0.547 221 E N 1.734 121.133 120.200 -1.335 0.000 2.401 221 E HA -0.175 4.174 4.350 -0.001 0.000 0.199 221 E C -0.057 176.310 176.600 -0.388 0.000 1.023 221 E CA 1.588 57.499 56.400 -0.815 0.000 0.859 221 E CB 0.062 29.599 29.700 -0.273 0.000 0.780 221 E HN 0.554 nan 8.360 nan 0.000 0.523 222 D N 0.421 120.448 120.400 -0.622 0.000 2.350 222 D HA 0.066 4.705 4.640 -0.001 0.000 0.213 222 D C -0.096 176.097 176.300 -0.179 0.000 1.031 222 D CA 0.288 54.090 54.000 -0.329 0.000 0.861 222 D CB 0.278 40.865 40.800 -0.354 0.000 0.926 222 D HN 0.119 nan 8.370 nan 0.000 0.520 223 N N 0.651 119.231 118.700 -0.200 0.000 2.336 223 N HA 0.194 4.933 4.740 -0.001 0.000 0.290 223 N C -1.337 173.807 175.510 -0.609 0.000 1.058 223 N CA -0.459 52.423 53.050 -0.281 0.000 0.865 223 N CB 1.538 39.919 38.487 -0.177 0.000 1.581 223 N HN -0.159 nan 8.380 nan 0.000 0.480 224 I N 3.646 123.675 120.570 -0.901 0.000 2.396 224 I HA 0.207 4.376 4.170 -0.001 0.000 0.289 224 I C -1.921 173.579 176.117 -1.030 0.000 1.056 224 I CA -1.755 58.625 61.300 -1.534 0.000 1.365 224 I CB 1.092 38.093 38.000 -1.665 0.000 1.407 224 I HN 0.322 nan 8.210 nan 0.000 0.509 225 P HA 0.012 nan 4.420 nan 0.000 0.268 225 P C -0.927 176.140 177.300 -0.388 0.000 1.204 225 P CA -0.249 62.514 63.100 -0.562 0.000 0.768 225 P CB 0.373 31.703 31.700 -0.616 0.000 0.842 226 Q N 2.626 122.316 119.800 -0.184 0.000 2.288 226 Q HA 0.159 4.498 4.340 -0.001 0.000 0.258 226 Q C 1.470 177.454 176.000 -0.027 0.000 0.957 226 Q CA -0.267 55.493 55.803 -0.071 0.000 0.919 226 Q CB 1.013 29.741 28.738 -0.018 0.000 1.185 226 Q HN 0.487 nan 8.270 nan 0.000 0.408 227 L N 1.241 122.451 121.223 -0.022 0.000 2.051 227 L HA -0.250 4.089 4.340 -0.001 0.000 0.214 227 L C 1.985 178.860 176.870 0.009 0.000 1.076 227 L CA 1.264 56.097 54.840 -0.012 0.000 0.758 227 L CB -0.300 41.725 42.059 -0.056 0.000 0.890 227 L HN 0.620 nan 8.230 nan 0.000 0.433 228 E N 0.358 120.559 120.200 0.003 0.000 2.160 228 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 228 E C 1.711 178.341 176.600 0.049 0.000 0.991 228 E CA 1.227 57.638 56.400 0.019 0.000 0.810 228 E CB -0.102 29.610 29.700 0.020 0.000 0.742 228 E HN 0.495 nan 8.360 nan 0.000 0.466 229 D N -0.530 119.903 120.400 0.055 0.000 2.085 229 D HA -0.097 4.542 4.640 -0.001 0.000 0.199 229 D C 2.172 178.562 176.300 0.150 0.000 0.981 229 D CA 1.030 55.078 54.000 0.080 0.000 0.834 229 D CB -0.394 40.438 40.800 0.054 0.000 0.992 229 D HN 0.051 nan 8.370 nan 0.000 0.457 230 V N 1.118 121.134 119.914 0.169 0.000 2.287 230 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 230 V C 2.635 178.856 176.094 0.212 0.000 1.053 230 V CA 2.056 64.511 62.300 0.258 0.000 1.027 230 V CB -0.850 31.122 31.823 0.249 0.000 0.646 230 V HN 0.185 nan 8.190 nan 0.000 0.447 231 S N -0.684 115.095 115.700 0.131 0.000 2.351 231 S HA -0.339 4.130 4.470 -0.001 0.000 0.220 231 S C 2.116 176.778 174.600 0.104 0.000 1.035 231 S CA 2.198 60.456 58.200 0.097 0.000 1.031 231 S CB -0.394 62.836 63.200 0.050 0.000 0.928 231 S HN 0.555 nan 8.310 nan 0.000 0.433 232 Q N -0.151 119.714 119.800 0.107 0.000 2.197 232 Q HA -0.097 4.242 4.340 -0.001 0.000 0.207 232 Q C 1.671 177.764 176.000 0.156 0.000 0.984 232 Q CA 1.813 57.679 55.803 0.106 0.000 0.869 232 Q CB -0.695 28.098 28.738 0.092 0.000 0.906 232 Q HN 0.678 nan 8.270 nan 0.000 0.426 233 F N -0.261 119.693 119.950 0.007 0.000 2.053 233 F HA -0.080 4.447 4.527 -0.001 0.000 0.292 233 F C 1.694 177.481 175.800 -0.021 0.000 1.125 233 F CA 1.222 59.208 58.000 -0.025 0.000 1.193 233 F CB -0.843 38.142 39.000 -0.026 0.000 0.996 233 F HN 0.076 nan 8.300 nan 0.000 0.470 234 L N 0.296 121.397 121.223 -0.204 0.000 2.137 234 L HA -0.334 4.005 4.340 -0.001 0.000 0.213 234 L C 2.546 179.336 176.870 -0.133 0.000 1.085 234 L CA 1.755 56.427 54.840 -0.280 0.000 0.760 234 L CB -0.765 41.263 42.059 -0.051 0.000 0.893 234 L HN 0.347 nan 8.230 nan 0.000 0.434 235 Q N -0.854 118.927 119.800 -0.030 0.000 2.084 235 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 235 Q C 2.167 178.151 176.000 -0.026 0.000 0.978 235 Q CA 2.145 57.954 55.803 0.009 0.000 0.844 235 Q CB -0.251 28.508 28.738 0.034 0.000 0.898 235 Q HN 0.672 nan 8.270 nan 0.000 0.426 236 T N -2.418 112.100 114.554 -0.059 0.000 3.035 236 T HA -0.047 4.302 4.350 -0.001 0.000 0.268 236 T C 2.004 176.639 174.700 -0.108 0.000 1.109 236 T CA 0.803 62.869 62.100 -0.058 0.000 1.119 236 T CB -0.361 68.496 68.868 -0.020 0.000 0.900 236 T HN 0.257 nan 8.240 nan 0.000 0.503 237 C N 2.114 121.287 119.300 -0.211 0.000 2.544 237 C HA 0.156 4.615 4.460 -0.001 0.000 0.280 237 C C 3.063 177.998 174.990 -0.092 0.000 1.295 237 C CA 1.002 59.888 59.018 -0.219 0.000 1.702 237 C CB -0.809 26.682 27.740 -0.415 0.000 2.090 237 C HN 0.810 nan 8.230 nan 0.000 0.493 238 T N -4.295 110.237 114.554 -0.036 0.000 2.966 238 T HA 0.440 4.789 4.350 -0.001 0.000 0.254 238 T C 1.309 176.082 174.700 0.123 0.000 0.961 238 T CA 1.260 63.404 62.100 0.073 0.000 0.915 238 T CB 0.476 69.433 68.868 0.148 0.000 1.186 238 T HN 0.962 nan 8.240 nan 0.000 0.505 239 G N 0.864 109.725 108.800 0.102 0.000 2.192 239 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.193 239 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.193 239 G C -0.219 174.737 174.900 0.093 0.000 0.999 239 G CA -0.564 44.585 45.100 0.082 0.000 0.659 239 G HN 0.464 nan 8.290 nan 0.000 0.503 240 F N 3.533 123.495 119.950 0.020 0.000 2.506 240 F HA 0.494 5.020 4.527 -0.001 0.000 0.371 240 F C 1.505 177.307 175.800 0.004 0.000 1.078 240 F CA 0.003 58.016 58.000 0.021 0.000 1.195 240 F CB 0.596 39.602 39.000 0.010 0.000 1.099 240 F HN 0.246 nan 8.300 nan 0.000 0.548 241 R N 4.945 125.492 120.500 0.079 0.000 2.604 241 R HA 0.707 5.046 4.340 -0.001 0.000 0.287 241 R C -1.285 175.066 176.300 0.086 0.000 0.970 241 R CA -1.023 55.126 56.100 0.081 0.000 0.946 241 R CB 1.421 31.761 30.300 0.066 0.000 1.127 241 R HN 0.536 nan 8.270 nan 0.000 0.473 242 L N 1.465 122.722 121.223 0.057 0.000 2.399 242 L HA 0.536 4.875 4.340 -0.001 0.000 0.265 242 L C 0.296 177.099 176.870 -0.111 0.000 1.089 242 L CA -0.826 54.019 54.840 0.009 0.000 0.802 242 L CB 1.181 43.248 42.059 0.014 0.000 1.180 242 L HN 0.588 nan 8.230 nan 0.000 0.454 243 R N 2.850 123.213 120.500 -0.227 0.000 2.515 243 R HA 0.349 4.688 4.340 -0.001 0.000 0.291 243 R C -2.731 173.362 176.300 -0.344 0.000 1.046 243 R CA -1.594 54.313 56.100 -0.322 0.000 0.914 243 R CB 2.304 32.383 30.300 -0.368 0.000 1.191 243 R HN 0.223 nan 8.270 nan 0.000 0.435 244 P HA -0.007 nan 4.420 nan 0.000 0.270 244 P C -0.433 176.773 177.300 -0.158 0.000 1.242 244 P CA -0.022 62.913 63.100 -0.275 0.000 0.768 244 P CB 1.296 32.814 31.700 -0.303 0.000 0.820 245 V N 4.180 124.007 119.914 -0.144 0.000 2.481 245 V HA 0.385 4.504 4.120 -0.001 0.000 0.286 245 V C 1.615 177.636 176.094 -0.122 0.000 1.042 245 V CA 0.090 62.338 62.300 -0.087 0.000 0.928 245 V CB 1.177 32.936 31.823 -0.107 0.000 0.986 245 V HN 0.685 nan 8.190 nan 0.000 0.462 246 A N 4.921 127.623 122.820 -0.198 0.000 1.852 246 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 246 A C 1.734 179.302 177.584 -0.026 0.000 1.215 246 A CA 2.590 54.445 52.037 -0.303 0.000 0.641 246 A CB -1.037 17.648 19.000 -0.525 0.000 0.838 246 A HN 1.413 nan 8.150 nan 0.000 0.450 247 G N -2.281 106.530 108.800 0.019 0.000 2.610 247 G HA2 0.458 4.418 3.960 -0.001 0.000 0.171 247 G HA3 0.458 4.418 3.960 -0.001 0.000 0.171 247 G C 0.140 175.077 174.900 0.060 0.000 1.281 247 G CA 0.450 45.631 45.100 0.134 0.000 0.691 247 G HN 1.198 nan 8.290 nan 0.000 0.691 248 L N -0.758 120.476 121.223 0.018 0.000 2.341 248 L HA 0.943 5.282 4.340 -0.001 0.000 0.254 248 L C -1.609 175.232 176.870 -0.048 0.000 1.040 248 L CA -1.244 53.580 54.840 -0.026 0.000 0.837 248 L CB 2.248 44.331 42.059 0.040 0.000 1.425 248 L HN 0.348 nan 8.230 nan 0.000 0.414 249 L N -1.178 119.998 121.223 -0.078 0.000 2.671 249 L HA 0.644 4.983 4.340 -0.001 0.000 0.259 249 L C 0.131 177.009 176.870 0.014 0.000 1.021 249 L CA -0.751 54.058 54.840 -0.052 0.000 0.871 249 L CB 0.893 42.869 42.059 -0.139 0.000 1.472 249 L HN 0.749 nan 8.230 nan 0.000 0.410 250 S N -0.068 115.662 115.700 0.049 0.000 2.560 250 S HA 0.129 4.598 4.470 -0.001 0.000 0.276 250 S C 1.172 175.855 174.600 0.139 0.000 1.350 250 S CA 0.462 58.718 58.200 0.095 0.000 1.024 250 S CB 0.348 63.606 63.200 0.096 0.000 0.864 250 S HN 0.735 nan 8.310 nan 0.000 0.536 251 S N 3.281 119.074 115.700 0.155 0.000 2.382 251 S HA -0.108 4.362 4.470 -0.001 0.000 0.228 251 S C 1.897 176.581 174.600 0.140 0.000 1.027 251 S CA 1.129 59.427 58.200 0.163 0.000 0.991 251 S CB -0.397 62.888 63.200 0.141 0.000 0.823 251 S HN 0.784 nan 8.310 nan 0.000 0.469 252 R N 1.370 121.954 120.500 0.139 0.000 2.081 252 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 252 R C 1.265 177.660 176.300 0.158 0.000 1.131 252 R CA 1.965 58.153 56.100 0.145 0.000 0.960 252 R CB -0.312 30.084 30.300 0.160 0.000 0.856 252 R HN 0.352 nan 8.270 nan 0.000 0.436 253 D N -0.268 120.221 120.400 0.149 0.000 2.123 253 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 253 D C 1.513 177.882 176.300 0.116 0.000 0.976 253 D CA 0.922 54.993 54.000 0.119 0.000 0.831 253 D CB -0.187 40.641 40.800 0.046 0.000 0.974 253 D HN 0.097 nan 8.370 nan 0.000 0.469 254 F N 1.281 121.185 119.950 -0.077 0.000 2.026 254 F HA -0.145 4.381 4.527 -0.001 0.000 0.296 254 F C 1.842 177.663 175.800 0.034 0.000 1.133 254 F CA 0.943 58.896 58.000 -0.079 0.000 1.188 254 F CB -0.792 38.161 39.000 -0.078 0.000 0.968 254 F HN -0.098 nan 8.300 nan 0.000 0.476 255 L N 0.752 122.031 121.223 0.093 0.000 2.081 255 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 255 L C 2.884 179.821 176.870 0.112 0.000 1.080 255 L CA 1.909 56.744 54.840 -0.007 0.000 0.754 255 L CB -2.032 40.015 42.059 -0.020 0.000 0.893 255 L HN 0.302 nan 8.230 nan 0.000 0.433 256 G N -1.073 107.827 108.800 0.166 0.000 2.450 256 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 256 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 256 G C 1.649 176.753 174.900 0.340 0.000 1.130 256 G CA 0.788 46.018 45.100 0.217 0.000 0.760 256 G HN 0.526 nan 8.290 nan 0.000 0.557 257 G N 0.908 109.925 108.800 0.361 0.000 2.408 257 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.217 257 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.217 257 G C 1.759 176.857 174.900 0.331 0.000 1.150 257 G CA 0.615 45.974 45.100 0.432 0.000 0.776 257 G HN 0.439 nan 8.290 nan 0.000 0.542 258 L N 0.838 122.223 121.223 0.270 0.000 2.187 258 L HA -0.071 4.269 4.340 -0.001 0.000 0.213 258 L C 3.266 180.125 176.870 -0.017 0.000 1.100 258 L CA 0.849 55.804 54.840 0.192 0.000 0.765 258 L CB -0.378 41.814 42.059 0.222 0.000 0.904 258 L HN 0.277 nan 8.230 nan 0.000 0.437 259 A N -0.370 122.399 122.820 -0.085 0.000 2.125 259 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 259 A C 1.540 178.569 177.584 -0.926 0.000 1.156 259 A CA 1.340 53.107 52.037 -0.449 0.000 0.671 259 A CB -0.542 18.128 19.000 -0.550 0.000 0.794 259 A HN 0.441 nan 8.150 nan 0.000 0.459 260 F N -1.613 118.037 119.950 -0.499 0.000 2.654 260 F HA 0.348 4.874 4.527 -0.001 0.000 0.303 260 F C 0.825 176.296 175.800 -0.547 0.000 1.099 260 F CA -0.413 57.169 58.000 -0.697 0.000 1.270 260 F CB 0.184 38.935 39.000 -0.415 0.000 1.024 260 F HN 0.052 nan 8.300 nan 0.000 0.548 261 R N 0.377 120.564 120.500 -0.521 0.000 3.423 261 R HA -0.124 4.215 4.340 -0.001 0.000 0.271 261 R C -1.129 174.479 176.300 -1.153 0.000 1.093 261 R CA 0.176 55.489 56.100 -1.312 0.000 0.730 261 R CB -2.225 27.557 30.300 -0.864 0.000 1.190 261 R HN 0.092 nan 8.270 nan 0.000 0.437 262 V N 1.641 121.277 119.914 -0.462 0.000 2.448 262 V HA 0.448 4.567 4.120 -0.001 0.000 0.295 262 V C -0.233 175.951 176.094 0.151 0.000 1.025 262 V CA -0.653 61.574 62.300 -0.122 0.000 0.859 262 V CB 1.626 33.415 31.823 -0.058 0.000 0.988 262 V HN 0.170 nan 8.190 nan 0.000 0.431 263 F N 4.448 124.396 119.950 -0.004 0.000 2.427 263 F HA 0.503 5.029 4.527 -0.001 0.000 0.346 263 F C 0.440 176.209 175.800 -0.052 0.000 1.120 263 F CA -0.756 57.272 58.000 0.047 0.000 1.033 263 F CB 0.829 39.712 39.000 -0.196 0.000 1.126 263 F HN 0.514 nan 8.300 nan 0.000 0.462 264 H N 6.013 124.840 119.070 -0.405 0.000 2.911 264 H HA 0.177 4.732 4.556 -0.001 0.000 0.273 264 H C -0.193 174.598 175.328 -0.894 0.000 1.157 264 H CA -0.036 55.699 56.048 -0.521 0.000 1.402 264 H CB 0.777 30.283 29.762 -0.428 0.000 1.463 264 H HN 0.626 nan 8.280 nan 0.000 0.475 265 C N 4.158 123.114 119.300 -0.575 0.000 2.365 265 C HA 0.391 4.851 4.460 -0.001 0.000 0.349 265 C C 0.897 175.684 174.990 -0.338 0.000 1.191 265 C CA -0.469 58.262 59.018 -0.478 0.000 2.114 265 C CB 0.719 28.306 27.740 -0.255 0.000 2.367 265 C HN 0.918 nan 8.230 nan 0.000 0.530 266 T N 2.133 116.480 114.554 -0.346 0.000 2.771 266 T HA 0.264 4.613 4.350 -0.001 0.000 0.291 266 T C 0.351 174.780 174.700 -0.451 0.000 0.954 266 T CA -0.171 61.643 62.100 -0.477 0.000 1.045 266 T CB 1.397 69.772 68.868 -0.821 0.000 0.917 266 T HN 0.865 nan 8.240 nan 0.000 0.484 267 Q N 2.198 121.767 119.800 -0.386 0.000 2.354 267 Q HA 0.115 4.455 4.340 -0.001 0.000 0.203 267 Q C 0.244 175.825 176.000 -0.700 0.000 0.933 267 Q CA 0.117 55.708 55.803 -0.354 0.000 0.901 267 Q CB -0.099 28.540 28.738 -0.166 0.000 1.007 267 Q HN 0.896 nan 8.270 nan 0.000 0.495 268 Y N -0.962 118.886 120.300 -0.753 0.000 2.230 268 Y HA 0.496 5.046 4.550 -0.001 0.000 0.354 268 Y C -0.127 175.624 175.900 -0.248 0.000 1.343 268 Y CA -1.403 56.150 58.100 -0.912 0.000 1.693 268 Y CB 0.316 38.556 38.460 -0.368 0.000 1.553 268 Y HN 0.011 nan 8.280 nan 0.000 0.599 269 I N 0.468 121.247 120.570 0.349 0.000 2.894 269 I HA 0.369 4.539 4.170 -0.001 0.000 0.302 269 I C -0.574 175.862 176.117 0.531 0.000 1.188 269 I CA -1.555 59.965 61.300 0.367 0.000 1.014 269 I CB 1.883 40.062 38.000 0.298 0.000 1.242 269 I HN 0.954 nan 8.210 nan 0.000 0.430 270 R N 4.754 125.478 120.500 0.374 0.000 2.905 270 R HA 0.091 4.430 4.340 -0.001 0.000 0.273 270 R C -0.279 176.116 176.300 0.159 0.000 1.033 270 R CA -0.235 56.046 56.100 0.301 0.000 1.182 270 R CB 0.083 30.467 30.300 0.141 0.000 1.097 270 R HN 0.642 nan 8.270 nan 0.000 0.504 271 H N -0.362 118.606 119.070 -0.169 0.000 2.582 271 H HA 0.058 4.613 4.556 -0.001 0.000 0.345 271 H C 1.062 176.278 175.328 -0.187 0.000 1.104 271 H CA 0.329 56.066 56.048 -0.519 0.000 1.390 271 H CB 1.473 30.851 29.762 -0.640 0.000 1.461 271 H HN 0.872 nan 8.280 nan 0.000 0.551 272 G N 2.529 110.923 108.800 -0.678 0.000 2.527 272 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 272 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 272 G C 1.638 176.371 174.900 -0.279 0.000 1.117 272 G CA 0.776 45.644 45.100 -0.386 0.000 0.759 272 G HN 0.672 nan 8.290 nan 0.000 0.556 273 S N 0.181 115.702 115.700 -0.298 0.000 2.359 273 S HA -0.053 4.416 4.470 -0.001 0.000 0.223 273 S C 1.161 175.784 174.600 0.038 0.000 1.039 273 S CA 0.976 59.176 58.200 -0.001 0.000 1.042 273 S CB 0.029 63.374 63.200 0.241 0.000 0.915 273 S HN 0.100 nan 8.310 nan 0.000 0.439 274 K N 2.326 122.774 120.400 0.079 0.000 2.540 274 K HA 0.364 4.684 4.320 -0.001 0.000 0.218 274 K C -2.564 174.098 176.600 0.104 0.000 1.017 274 K CA -2.238 54.119 56.287 0.117 0.000 1.029 274 K CB 1.551 34.183 32.500 0.221 0.000 1.348 274 K HN 0.261 nan 8.250 nan 0.000 0.508 275 P HA 0.017 nan 4.420 nan 0.000 0.247 275 P C 0.416 177.756 177.300 0.067 0.000 1.225 275 P CA 0.289 63.415 63.100 0.043 0.000 0.768 275 P CB 0.342 32.047 31.700 0.007 0.000 1.020 276 M N -1.487 118.182 119.600 0.116 0.000 2.416 276 M HA 0.287 4.766 4.480 -0.001 0.000 0.337 276 M C -0.777 175.685 176.300 0.270 0.000 1.074 276 M CA -0.826 54.566 55.300 0.153 0.000 0.968 276 M CB 0.196 32.873 32.600 0.129 0.000 1.472 276 M HN -0.146 nan 8.290 nan 0.000 0.539 277 Y N -1.436 118.925 120.300 0.102 0.000 2.480 277 Y HA 0.644 5.193 4.550 -0.001 0.000 0.329 277 Y C -1.642 174.323 175.900 0.108 0.000 1.127 277 Y CA -0.904 57.266 58.100 0.117 0.000 1.037 277 Y CB 1.292 39.812 38.460 0.101 0.000 1.320 277 Y HN -0.038 nan 8.280 nan 0.000 0.446 278 T N 7.444 121.596 114.554 -0.671 0.000 2.921 278 T HA 0.314 4.663 4.350 -0.001 0.000 0.297 278 T C -2.479 171.836 174.700 -0.643 0.000 1.013 278 T CA -1.370 60.362 62.100 -0.612 0.000 0.990 278 T CB 1.979 70.769 68.868 -0.129 0.000 1.023 278 T HN 0.519 nan 8.240 nan 0.000 0.447 279 P HA 0.079 nan 4.420 nan 0.000 0.241 279 P C 0.152 177.494 177.300 0.069 0.000 1.191 279 P CA 0.721 63.756 63.100 -0.108 0.000 0.771 279 P CB 0.464 32.166 31.700 0.004 0.000 0.929 280 E N -1.154 119.080 120.200 0.056 0.000 2.429 280 E HA 0.317 4.667 4.350 -0.001 0.000 0.280 280 E C -3.416 173.228 176.600 0.073 0.000 1.068 280 E CA -2.301 54.167 56.400 0.115 0.000 0.837 280 E CB 0.169 29.984 29.700 0.192 0.000 1.357 280 E HN -0.266 nan 8.360 nan 0.000 0.455 281 P HA 0.133 nan 4.420 nan 0.000 0.263 281 P C -0.768 176.538 177.300 0.010 0.000 1.195 281 P CA 0.553 63.650 63.100 -0.006 0.000 0.762 281 P CB 0.320 32.056 31.700 0.059 0.000 0.799 282 D N 2.010 122.442 120.400 0.054 0.000 2.493 282 D HA 0.137 4.776 4.640 -0.001 0.000 0.239 282 D C 0.882 177.178 176.300 -0.006 0.000 1.049 282 D CA -0.896 53.063 54.000 -0.067 0.000 1.008 282 D CB 0.926 41.807 40.800 0.135 0.000 1.398 282 D HN 0.206 nan 8.370 nan 0.000 0.513 283 I N 0.270 120.792 120.570 -0.081 0.000 2.761 283 I HA -0.265 3.904 4.170 -0.001 0.000 0.266 283 I C 1.340 177.587 176.117 0.216 0.000 1.239 283 I CA 1.016 62.314 61.300 -0.004 0.000 1.451 283 I CB 0.060 37.993 38.000 -0.113 0.000 1.096 283 I HN 0.370 nan 8.210 nan 0.000 0.465 284 C N -0.784 118.695 119.300 0.297 0.000 2.538 284 C HA -0.077 4.382 4.460 -0.001 0.000 0.281 284 C C 2.622 177.810 174.990 0.329 0.000 1.320 284 C CA 0.793 60.041 59.018 0.383 0.000 1.714 284 C CB -1.314 26.599 27.740 0.288 0.000 2.095 284 C HN 0.642 nan 8.230 nan 0.000 0.497 285 H N 1.779 120.975 119.070 0.210 0.000 2.353 285 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 285 H C 2.118 177.644 175.328 0.331 0.000 1.090 285 H CA 2.043 58.224 56.048 0.221 0.000 1.327 285 H CB -0.103 29.776 29.762 0.195 0.000 1.383 285 H HN 0.429 nan 8.280 nan 0.000 0.508 286 E N 0.368 120.746 120.200 0.296 0.000 2.072 286 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 286 E C 2.482 179.281 176.600 0.333 0.000 0.985 286 E CA 0.971 57.577 56.400 0.344 0.000 0.801 286 E CB -0.050 29.819 29.700 0.282 0.000 0.750 286 E HN 0.543 nan 8.360 nan 0.000 0.452 287 L N 0.100 121.520 121.223 0.328 0.000 2.168 287 L HA 0.026 4.366 4.340 -0.001 0.000 0.203 287 L C 1.908 179.089 176.870 0.519 0.000 1.078 287 L CA 0.509 55.611 54.840 0.436 0.000 0.780 287 L CB -0.020 42.285 42.059 0.410 0.000 0.939 287 L HN 0.025 nan 8.230 nan 0.000 0.451 288 L N -0.721 120.772 121.223 0.451 0.000 2.851 288 L HA 0.275 4.614 4.340 -0.001 0.000 0.237 288 L C 1.111 178.163 176.870 0.303 0.000 1.257 288 L CA 0.071 55.194 54.840 0.472 0.000 1.061 288 L CB 0.043 42.357 42.059 0.426 0.000 1.372 288 L HN 0.197 nan 8.230 nan 0.000 0.493 289 G N -2.276 106.602 108.800 0.129 0.000 3.198 289 G HA2 0.012 3.972 3.960 -0.001 0.000 0.212 289 G HA3 0.012 3.972 3.960 -0.001 0.000 0.212 289 G C 1.106 175.838 174.900 -0.280 0.000 1.467 289 G CA -0.134 44.908 45.100 -0.096 0.000 0.740 289 G HN 0.150 nan 8.290 nan 0.000 0.930 290 H N 0.506 119.466 119.070 -0.184 0.000 2.306 290 H HA 0.092 4.647 4.556 -0.001 0.000 0.307 290 H C 2.907 178.142 175.328 -0.155 0.000 1.061 290 H CA 1.481 57.419 56.048 -0.183 0.000 1.359 290 H CB -0.107 29.662 29.762 0.011 0.000 1.407 290 H HN 0.068 nan 8.280 nan 0.000 0.517 291 V N 1.918 121.906 119.914 0.124 0.000 2.252 291 V HA -0.259 3.860 4.120 -0.001 0.000 0.255 291 V C -0.589 175.386 176.094 -0.198 0.000 1.071 291 V CA 2.504 64.830 62.300 0.043 0.000 1.050 291 V CB -1.653 30.255 31.823 0.141 0.000 0.654 291 V HN 0.376 nan 8.190 nan 0.000 0.448 292 P HA -0.123 nan 4.420 nan 0.000 0.219 292 P C 1.748 178.655 177.300 -0.654 0.000 1.146 292 P CA 1.216 63.952 63.100 -0.606 0.000 0.808 292 P CB -0.051 30.963 31.700 -1.143 0.000 0.779 293 L N -2.586 118.151 121.223 -0.809 0.000 2.179 293 L HA 0.028 4.368 4.340 -0.001 0.000 0.208 293 L C 1.931 178.012 176.870 -1.314 0.000 1.096 293 L CA 1.475 55.553 54.840 -1.269 0.000 0.779 293 L CB -1.651 39.260 42.059 -1.914 0.000 0.922 293 L HN -0.035 nan 8.230 nan 0.000 0.443 294 F N 0.254 119.662 119.950 -0.903 0.000 2.771 294 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 294 F C 2.417 177.912 175.800 -0.508 0.000 1.177 294 F CA 0.692 58.240 58.000 -0.753 0.000 1.450 294 F CB -0.568 37.914 39.000 -0.863 0.000 1.114 294 F HN 0.158 nan 8.300 nan 0.000 0.587 295 S N -2.237 113.253 115.700 -0.349 0.000 2.524 295 S HA 0.000 4.470 4.470 -0.001 0.000 0.216 295 S C 0.389 174.840 174.600 -0.248 0.000 0.987 295 S CA -0.323 57.688 58.200 -0.315 0.000 0.909 295 S CB -0.336 62.639 63.200 -0.376 0.000 0.781 295 S HN 0.273 nan 8.310 nan 0.000 0.521 296 D N 1.290 121.527 120.400 -0.270 0.000 2.295 296 D HA 0.370 5.009 4.640 -0.001 0.000 0.248 296 D C 1.155 177.423 176.300 -0.054 0.000 1.154 296 D CA -0.587 53.311 54.000 -0.170 0.000 0.857 296 D CB 1.280 41.928 40.800 -0.253 0.000 1.117 296 D HN 0.015 nan 8.370 nan 0.000 0.468 297 R N 2.423 122.920 120.500 -0.005 0.000 2.112 297 R HA -0.207 4.132 4.340 -0.001 0.000 0.242 297 R C 1.562 177.912 176.300 0.084 0.000 1.137 297 R CA 2.356 58.483 56.100 0.045 0.000 0.944 297 R CB -0.685 29.640 30.300 0.042 0.000 0.857 297 R HN 0.453 nan 8.270 nan 0.000 0.435 298 S N -0.406 115.353 115.700 0.098 0.000 2.383 298 S HA -0.099 4.370 4.470 -0.001 0.000 0.227 298 S C 1.603 176.299 174.600 0.160 0.000 1.026 298 S CA 1.199 59.481 58.200 0.137 0.000 0.981 298 S CB -0.465 62.845 63.200 0.184 0.000 0.818 298 S HN 0.425 nan 8.310 nan 0.000 0.472 299 F N 2.443 122.344 119.950 -0.082 0.000 2.146 299 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 299 F C 2.339 178.087 175.800 -0.086 0.000 1.096 299 F CA 0.903 58.803 58.000 -0.168 0.000 1.275 299 F CB -0.512 38.121 39.000 -0.610 0.000 1.008 299 F HN 0.182 nan 8.300 nan 0.000 0.480 300 A N 0.247 123.170 122.820 0.173 0.000 1.851 300 A HA -0.286 4.034 4.320 -0.001 0.000 0.216 300 A C 2.085 179.823 177.584 0.258 0.000 1.195 300 A CA 2.069 54.264 52.037 0.264 0.000 0.622 300 A CB -1.074 18.138 19.000 0.354 0.000 0.831 300 A HN 0.577 nan 8.150 nan 0.000 0.444 301 Q N -1.659 118.255 119.800 0.189 0.000 2.112 301 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 301 Q C 1.952 178.037 176.000 0.140 0.000 0.987 301 Q CA 1.704 57.599 55.803 0.153 0.000 0.858 301 Q CB -0.450 28.364 28.738 0.127 0.000 0.905 301 Q HN 0.747 nan 8.270 nan 0.000 0.420 302 F N 1.601 121.510 119.950 -0.069 0.000 2.043 302 F HA -0.247 4.280 4.527 -0.001 0.000 0.297 302 F C 2.141 177.854 175.800 -0.145 0.000 1.121 302 F CA 1.878 59.787 58.000 -0.152 0.000 1.199 302 F CB -0.824 37.989 39.000 -0.313 0.000 0.968 302 F HN -0.108 nan 8.300 nan 0.000 0.478 303 S N 0.240 115.567 115.700 -0.621 0.000 2.359 303 S HA -0.341 4.128 4.470 -0.001 0.000 0.223 303 S C 2.008 176.556 174.600 -0.086 0.000 1.039 303 S CA 1.572 59.476 58.200 -0.492 0.000 1.042 303 S CB -0.775 62.385 63.200 -0.067 0.000 0.915 303 S HN 0.635 nan 8.310 nan 0.000 0.439 304 Q N 0.698 120.546 119.800 0.079 0.000 2.152 304 Q HA -0.218 4.122 4.340 -0.001 0.000 0.206 304 Q C 1.896 177.886 176.000 -0.018 0.000 0.985 304 Q CA 1.354 57.181 55.803 0.039 0.000 0.863 304 Q CB -0.053 28.712 28.738 0.046 0.000 0.904 304 Q HN 0.387 nan 8.270 nan 0.000 0.422 305 E N 0.478 120.683 120.200 0.010 0.000 2.038 305 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 305 E C 2.034 178.645 176.600 0.019 0.000 1.000 305 E CA 1.449 57.869 56.400 0.032 0.000 0.803 305 E CB -0.406 29.361 29.700 0.111 0.000 0.750 305 E HN 0.545 nan 8.360 nan 0.000 0.448 306 I N 0.578 121.152 120.570 0.007 0.000 2.208 306 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 306 I C 2.525 178.649 176.117 0.012 0.000 1.097 306 I CA 1.389 62.710 61.300 0.035 0.000 1.363 306 I CB -0.823 37.182 38.000 0.009 0.000 1.051 306 I HN 0.099 nan 8.210 nan 0.000 0.413 307 G N 1.507 110.297 108.800 -0.016 0.000 2.421 307 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 307 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 307 G C 1.708 176.549 174.900 -0.098 0.000 1.171 307 G CA 0.602 45.681 45.100 -0.034 0.000 0.775 307 G HN 0.284 nan 8.290 nan 0.000 0.543 308 L N 0.784 121.929 121.223 -0.130 0.000 2.201 308 L HA 0.059 4.398 4.340 -0.001 0.000 0.212 308 L C 3.292 180.078 176.870 -0.140 0.000 1.105 308 L CA 0.909 55.642 54.840 -0.178 0.000 0.775 308 L CB -0.271 41.701 42.059 -0.146 0.000 0.913 308 L HN 0.289 nan 8.230 nan 0.000 0.440 309 A N 0.129 122.911 122.820 -0.063 0.000 1.841 309 A HA -0.204 4.116 4.320 -0.001 0.000 0.214 309 A C 2.521 180.082 177.584 -0.038 0.000 1.195 309 A CA 1.795 53.814 52.037 -0.031 0.000 0.611 309 A CB -0.923 18.105 19.000 0.046 0.000 0.835 309 A HN 0.466 nan 8.150 nan 0.000 0.443 310 S N 0.012 115.709 115.700 -0.005 0.000 2.440 310 S HA -0.009 4.460 4.470 -0.001 0.000 0.238 310 S C 0.741 175.323 174.600 -0.029 0.000 1.010 310 S CA 0.373 58.586 58.200 0.021 0.000 0.972 310 S CB -0.963 62.269 63.200 0.054 0.000 0.774 310 S HN 0.369 nan 8.310 nan 0.000 0.501 311 L N 2.581 123.711 121.223 -0.154 0.000 2.742 311 L HA 0.256 4.595 4.340 -0.001 0.000 0.275 311 L C 1.573 178.219 176.870 -0.375 0.000 1.141 311 L CA 0.553 55.171 54.840 -0.371 0.000 0.987 311 L CB -0.838 40.784 42.059 -0.728 0.000 1.319 311 L HN 0.575 nan 8.230 nan 0.000 0.478 312 G N 2.390 111.182 108.800 -0.013 0.000 2.162 312 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 312 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 312 G C 0.445 175.420 174.900 0.124 0.000 0.976 312 G CA 0.051 45.286 45.100 0.225 0.000 0.655 312 G HN 0.886 nan 8.290 nan 0.000 0.533 313 A N 0.967 123.827 122.820 0.067 0.000 2.407 313 A HA 0.681 5.001 4.320 -0.001 0.000 0.248 313 A C -1.130 176.520 177.584 0.110 0.000 1.082 313 A CA -0.599 51.470 52.037 0.053 0.000 0.785 313 A CB 0.443 19.475 19.000 0.052 0.000 1.020 313 A HN 0.268 nan 8.150 nan 0.000 0.489 314 P HA 0.130 nan 4.420 nan 0.000 0.271 314 P C -0.342 177.066 177.300 0.180 0.000 1.218 314 P CA -0.064 63.127 63.100 0.150 0.000 0.780 314 P CB 0.558 32.353 31.700 0.159 0.000 0.901 315 D N 1.432 121.914 120.400 0.136 0.000 2.192 315 D HA -0.296 4.343 4.640 -0.001 0.000 0.189 315 D C 1.877 178.241 176.300 0.107 0.000 1.007 315 D CA 2.140 56.211 54.000 0.117 0.000 0.859 315 D CB -0.233 40.620 40.800 0.088 0.000 0.936 315 D HN 0.591 nan 8.370 nan 0.000 0.447 316 E N 0.359 120.604 120.200 0.076 0.000 2.114 316 E HA -0.281 4.068 4.350 -0.001 0.000 0.199 316 E C 2.002 178.564 176.600 -0.064 0.000 1.008 316 E CA 1.381 57.768 56.400 -0.022 0.000 0.810 316 E CB -0.899 28.738 29.700 -0.105 0.000 0.739 316 E HN 0.538 nan 8.360 nan 0.000 0.456 317 Y N 0.639 120.977 120.300 0.063 0.000 2.337 317 Y HA -0.011 4.538 4.550 -0.001 0.000 0.293 317 Y C 2.570 178.546 175.900 0.128 0.000 1.123 317 Y CA 0.435 58.579 58.100 0.072 0.000 1.201 317 Y CB 0.039 38.494 38.460 -0.008 0.000 1.011 317 Y HN -0.020 nan 8.280 nan 0.000 0.545 318 I N 0.377 121.093 120.570 0.243 0.000 2.179 318 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 318 I C 2.477 178.706 176.117 0.186 0.000 1.088 318 I CA 1.660 63.077 61.300 0.196 0.000 1.357 318 I CB -0.966 37.129 38.000 0.158 0.000 1.051 318 I HN 0.365 nan 8.210 nan 0.000 0.409 319 E N 1.340 121.632 120.200 0.154 0.000 2.110 319 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 319 E C 2.111 178.819 176.600 0.181 0.000 0.988 319 E CA 1.233 57.718 56.400 0.142 0.000 0.804 319 E CB 0.120 29.874 29.700 0.090 0.000 0.745 319 E HN 0.446 nan 8.360 nan 0.000 0.458 320 K N 0.162 120.680 120.400 0.197 0.000 2.057 320 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 320 K C 2.404 179.207 176.600 0.338 0.000 1.049 320 K CA 1.132 57.584 56.287 0.275 0.000 0.931 320 K CB -0.115 32.597 32.500 0.354 0.000 0.714 320 K HN 0.154 nan 8.250 nan 0.000 0.440 321 L N 0.497 121.953 121.223 0.388 0.000 2.017 321 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 321 L C 2.583 179.624 176.870 0.284 0.000 1.073 321 L CA 1.231 56.281 54.840 0.350 0.000 0.745 321 L CB -0.589 41.657 42.059 0.311 0.000 0.894 321 L HN 0.206 nan 8.230 nan 0.000 0.432 322 A N -0.189 122.784 122.820 0.254 0.000 1.873 322 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 322 A C 2.366 180.182 177.584 0.386 0.000 1.193 322 A CA 2.640 54.843 52.037 0.277 0.000 0.629 322 A CB -1.175 17.967 19.000 0.237 0.000 0.826 322 A HN 0.439 nan 8.150 nan 0.000 0.447 323 T N 0.503 115.260 114.554 0.339 0.000 2.759 323 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 323 T C 1.765 176.678 174.700 0.355 0.000 1.042 323 T CA 1.498 63.819 62.100 0.368 0.000 1.140 323 T CB -0.321 68.766 68.868 0.365 0.000 0.864 323 T HN 0.338 nan 8.240 nan 0.000 0.455 324 I N 0.307 121.038 120.570 0.268 0.000 2.202 324 I HA -0.094 4.075 4.170 -0.001 0.000 0.242 324 I C 2.193 178.491 176.117 0.301 0.000 1.091 324 I CA 1.216 62.632 61.300 0.193 0.000 1.368 324 I CB -1.351 36.659 38.000 0.016 0.000 1.058 324 I HN 0.254 nan 8.210 nan 0.000 0.410 325 Y N 0.787 121.200 120.300 0.189 0.000 2.228 325 Y HA -0.306 4.243 4.550 -0.001 0.000 0.285 325 Y C 2.632 178.659 175.900 0.211 0.000 1.178 325 Y CA 1.870 60.070 58.100 0.168 0.000 1.202 325 Y CB -0.274 38.272 38.460 0.142 0.000 0.974 325 Y HN 0.220 nan 8.280 nan 0.000 0.527 326 W N 0.180 121.560 121.300 0.133 0.000 2.381 326 W HA -0.243 4.416 4.660 -0.001 0.000 0.323 326 W C 1.231 177.672 176.519 -0.130 0.000 1.194 326 W CA 1.652 58.939 57.345 -0.096 0.000 1.296 326 W CB -1.040 28.095 29.460 -0.543 0.000 1.175 326 W HN 0.060 nan 8.180 nan 0.000 0.465 327 F N 1.463 121.610 119.950 0.329 0.000 2.753 327 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 327 F C 1.860 177.767 175.800 0.179 0.000 1.265 327 F CA 1.577 59.739 58.000 0.269 0.000 1.453 327 F CB -0.838 38.287 39.000 0.208 0.000 1.118 327 F HN -0.131 nan 8.300 nan 0.000 0.579 328 T N -6.139 108.542 114.554 0.212 0.000 3.431 328 T HA 0.084 4.434 4.350 -0.001 0.000 0.207 328 T C 1.639 176.330 174.700 -0.014 0.000 0.979 328 T CA 0.551 62.810 62.100 0.265 0.000 1.141 328 T CB -0.614 68.506 68.868 0.419 0.000 1.278 328 T HN -0.158 nan 8.240 nan 0.000 0.334 329 V N 2.449 122.295 119.914 -0.114 0.000 2.307 329 V HA -0.066 4.053 4.120 -0.001 0.000 0.245 329 V C 2.908 178.663 176.094 -0.566 0.000 1.045 329 V CA 1.992 64.102 62.300 -0.316 0.000 1.024 329 V CB -0.670 30.702 31.823 -0.752 0.000 0.651 329 V HN 0.476 nan 8.190 nan 0.000 0.449 330 E N -0.541 119.304 120.200 -0.592 0.000 2.021 330 E HA 0.008 4.358 4.350 -0.001 0.000 0.189 330 E C 0.685 176.682 176.600 -1.005 0.000 0.980 330 E CA 1.123 57.081 56.400 -0.737 0.000 0.803 330 E CB -0.006 29.248 29.700 -0.744 0.000 0.766 330 E HN 0.618 nan 8.360 nan 0.000 0.449 331 F N 0.374 119.951 119.950 -0.622 0.000 2.597 331 F HA 0.398 4.924 4.527 -0.001 0.000 0.336 331 F C 0.560 176.257 175.800 -0.171 0.000 1.432 331 F CA -0.547 57.232 58.000 -0.369 0.000 1.120 331 F CB 1.301 40.179 39.000 -0.204 0.000 1.253 331 F HN -0.159 nan 8.300 nan 0.000 0.546 332 G N 0.685 109.248 108.800 -0.395 0.000 2.441 332 G HA2 0.769 4.728 3.960 -0.001 0.000 0.334 332 G HA3 0.769 4.728 3.960 -0.001 0.000 0.334 332 G C -1.262 173.378 174.900 -0.435 0.000 1.161 332 G CA -0.618 44.274 45.100 -0.345 0.000 0.935 332 G HN 0.182 nan 8.290 nan 0.000 0.488 333 L N 0.419 121.735 121.223 0.155 0.000 2.385 333 L HA 0.431 4.770 4.340 -0.001 0.000 0.273 333 L C 0.454 177.559 176.870 0.392 0.000 0.990 333 L CA -1.000 53.971 54.840 0.220 0.000 0.821 333 L CB 1.936 44.019 42.059 0.039 0.000 1.279 333 L HN 0.824 nan 8.230 nan 0.000 0.412 334 C N 0.408 119.895 119.300 0.311 0.000 2.380 334 C HA 0.614 5.073 4.460 -0.001 0.000 0.393 334 C C -0.247 174.703 174.990 -0.068 0.000 1.284 334 C CA -1.112 57.890 59.018 -0.026 0.000 2.033 334 C CB 1.396 28.960 27.740 -0.293 0.000 2.165 334 C HN 0.707 nan 8.230 nan 0.000 0.540 335 K N 1.521 121.822 120.400 -0.164 0.000 2.265 335 K HA 0.338 4.657 4.320 -0.001 0.000 0.267 335 K C -0.698 175.828 176.600 -0.123 0.000 0.994 335 K CA 0.034 56.248 56.287 -0.122 0.000 0.860 335 K CB 1.410 33.832 32.500 -0.130 0.000 1.099 335 K HN 0.655 nan 8.250 nan 0.000 0.448 336 Q N 1.991 121.744 119.800 -0.078 0.000 2.851 336 Q HA 0.223 4.562 4.340 -0.001 0.000 0.331 336 Q C 0.637 176.596 176.000 -0.068 0.000 0.979 336 Q CA -0.224 55.538 55.803 -0.067 0.000 0.955 336 Q CB 1.362 30.081 28.738 -0.031 0.000 1.298 336 Q HN 1.064 nan 8.270 nan 0.000 0.432 337 G N 1.802 110.557 108.800 -0.076 0.000 4.257 337 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.270 337 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.270 337 G C 0.461 175.327 174.900 -0.058 0.000 1.717 337 G CA 0.400 45.460 45.100 -0.068 0.000 1.170 337 G HN 0.453 nan 8.290 nan 0.000 0.642 338 D N 0.620 120.991 120.400 -0.049 0.000 2.504 338 D HA 0.221 4.860 4.640 -0.001 0.000 0.276 338 D C 1.772 178.049 176.300 -0.039 0.000 1.073 338 D CA 1.042 55.017 54.000 -0.042 0.000 0.905 338 D CB 0.311 41.089 40.800 -0.037 0.000 1.350 338 D HN 0.725 nan 8.370 nan 0.000 0.496 339 S N 0.545 116.223 115.700 -0.037 0.000 2.624 339 S HA 0.417 4.887 4.470 -0.001 0.000 0.263 339 S C 0.035 174.616 174.600 -0.032 0.000 1.287 339 S CA -0.429 57.753 58.200 -0.031 0.000 0.990 339 S CB 1.371 64.556 63.200 -0.025 0.000 0.950 339 S HN -0.034 nan 8.310 nan 0.000 0.561 340 I N 1.170 121.723 120.570 -0.028 0.000 2.474 340 I HA 0.504 4.673 4.170 -0.001 0.000 0.294 340 I C -0.027 176.079 176.117 -0.019 0.000 1.005 340 I CA -0.330 60.954 61.300 -0.026 0.000 1.113 340 I CB 1.807 39.786 38.000 -0.035 0.000 1.289 340 I HN 0.558 nan 8.210 nan 0.000 0.436 341 K N 3.820 124.220 120.400 0.001 0.000 2.295 341 K HA 0.844 5.163 4.320 -0.001 0.000 0.239 341 K C -0.992 175.620 176.600 0.020 0.000 0.991 341 K CA -0.919 55.376 56.287 0.013 0.000 0.845 341 K CB 2.094 34.618 32.500 0.041 0.000 1.197 341 K HN 0.537 nan 8.250 nan 0.000 0.441 342 A N 1.390 124.194 122.820 -0.026 0.000 2.274 342 A HA 0.434 4.753 4.320 -0.001 0.000 0.309 342 A C -0.258 177.315 177.584 -0.018 0.000 1.226 342 A CA -0.320 51.661 52.037 -0.094 0.000 0.853 342 A CB -0.116 18.758 19.000 -0.210 0.000 1.146 342 A HN 0.826 nan 8.150 nan 0.000 0.518 343 Y N 1.328 121.572 120.300 -0.093 0.000 2.527 343 Y HA 0.490 5.039 4.550 -0.001 0.000 0.247 343 Y C 0.803 176.596 175.900 -0.179 0.000 1.138 343 Y CA -0.441 57.618 58.100 -0.068 0.000 1.228 343 Y CB -0.389 38.166 38.460 0.157 0.000 1.252 343 Y HN 0.602 nan 8.280 nan 0.000 0.531 344 G N 1.200 109.549 108.800 -0.753 0.000 2.398 344 G HA2 0.349 4.308 3.960 -0.001 0.000 0.246 344 G HA3 0.349 4.308 3.960 -0.001 0.000 0.246 344 G C 0.833 175.330 174.900 -0.671 0.000 1.289 344 G CA 0.088 44.708 45.100 -0.800 0.000 0.869 344 G HN 0.604 nan 8.290 nan 0.000 0.543 345 A N 2.326 124.687 122.820 -0.764 0.000 1.930 345 A HA 0.085 4.404 4.320 -0.001 0.000 0.217 345 A C 2.574 179.792 177.584 -0.609 0.000 1.175 345 A CA 2.046 53.601 52.037 -0.803 0.000 0.627 345 A CB -0.629 17.448 19.000 -1.540 0.000 0.815 345 A HN 0.961 nan 8.150 nan 0.000 0.443 346 G N -0.426 107.903 108.800 -0.786 0.000 2.443 346 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.219 346 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.219 346 G C 1.502 175.946 174.900 -0.761 0.000 1.131 346 G CA 0.913 45.507 45.100 -0.844 0.000 0.775 346 G HN 0.430 nan 8.290 nan 0.000 0.547 347 L N -0.312 120.427 121.223 -0.808 0.000 2.049 347 L HA 0.109 4.448 4.340 -0.001 0.000 0.203 347 L C 2.794 179.508 176.870 -0.260 0.000 1.074 347 L CA 0.465 55.032 54.840 -0.455 0.000 0.749 347 L CB -0.443 41.340 42.059 -0.460 0.000 0.907 347 L HN 0.129 nan 8.230 nan 0.000 0.439 348 L N -0.209 120.870 121.223 -0.240 0.000 2.131 348 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 348 L C 2.682 179.593 176.870 0.069 0.000 1.092 348 L CA 1.513 56.320 54.840 -0.055 0.000 0.759 348 L CB -0.568 41.427 42.059 -0.107 0.000 0.903 348 L HN 0.380 nan 8.230 nan 0.000 0.435 349 S N -2.507 113.208 115.700 0.025 0.000 2.528 349 S HA 0.001 4.470 4.470 -0.001 0.000 0.219 349 S C 1.053 175.721 174.600 0.113 0.000 0.985 349 S CA -0.000 58.271 58.200 0.119 0.000 0.914 349 S CB 0.009 63.328 63.200 0.198 0.000 0.776 349 S HN 0.250 nan 8.310 nan 0.000 0.526 350 S N 0.601 116.338 115.700 0.061 0.000 2.438 350 S HA 0.455 4.924 4.470 -0.001 0.000 0.316 350 S C 0.254 174.902 174.600 0.079 0.000 1.084 350 S CA -0.927 57.335 58.200 0.104 0.000 1.107 350 S CB 0.276 63.537 63.200 0.101 0.000 0.981 350 S HN 0.339 nan 8.310 nan 0.000 0.466 351 F N 5.417 125.371 119.950 0.005 0.000 2.102 351 F HA 0.134 4.660 4.527 -0.001 0.000 0.298 351 F C 2.005 177.822 175.800 0.028 0.000 1.105 351 F CA 2.158 60.147 58.000 -0.018 0.000 1.239 351 F CB -0.794 38.200 39.000 -0.012 0.000 0.991 351 F HN 0.689 nan 8.300 nan 0.000 0.474 352 G N -0.777 108.004 108.800 -0.032 0.000 2.422 352 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 352 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 352 G C 1.532 176.392 174.900 -0.066 0.000 1.140 352 G CA 0.803 45.885 45.100 -0.030 0.000 0.775 352 G HN 0.481 nan 8.290 nan 0.000 0.545 353 E N -0.773 119.284 120.200 -0.237 0.000 2.400 353 E HA 0.112 4.462 4.350 -0.001 0.000 0.195 353 E C 2.196 178.630 176.600 -0.275 0.000 1.012 353 E CA -0.283 55.856 56.400 -0.434 0.000 0.875 353 E CB 0.004 29.364 29.700 -0.568 0.000 0.859 353 E HN 0.276 nan 8.360 nan 0.000 0.498 354 L N 1.369 122.425 121.223 -0.278 0.000 2.083 354 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 354 L C 2.052 178.653 176.870 -0.448 0.000 1.083 354 L CA 1.883 56.543 54.840 -0.300 0.000 0.752 354 L CB -0.288 41.645 42.059 -0.211 0.000 0.899 354 L HN 0.191 nan 8.230 nan 0.000 0.433 355 Q N -2.608 116.934 119.800 -0.429 0.000 2.354 355 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 355 Q C 2.056 177.879 176.000 -0.295 0.000 0.933 355 Q CA 1.040 56.547 55.803 -0.495 0.000 0.901 355 Q CB -0.749 27.812 28.738 -0.296 0.000 1.007 355 Q HN 0.588 nan 8.270 nan 0.000 0.495 356 Y N 2.527 122.667 120.300 -0.268 0.000 2.243 356 Y HA -0.145 4.404 4.550 -0.001 0.000 0.293 356 Y C 2.383 178.218 175.900 -0.107 0.000 1.124 356 Y CA 1.000 59.039 58.100 -0.101 0.000 1.159 356 Y CB -0.577 37.913 38.460 0.051 0.000 1.008 356 Y HN 0.394 nan 8.280 nan 0.000 0.527 357 C N -0.414 118.553 119.300 -0.555 0.000 2.432 357 C HA -0.005 4.454 4.460 -0.001 0.000 0.282 357 C C 2.331 177.009 174.990 -0.519 0.000 1.388 357 C CA 0.167 58.738 59.018 -0.744 0.000 1.777 357 C CB -1.617 25.523 27.740 -1.001 0.000 1.882 357 C HN 0.567 nan 8.230 nan 0.000 0.520 358 L N 2.136 123.084 121.223 -0.457 0.000 2.509 358 L HA 0.158 4.497 4.340 -0.001 0.000 0.222 358 L C 1.678 178.413 176.870 -0.225 0.000 1.123 358 L CA 1.028 55.662 54.840 -0.343 0.000 0.856 358 L CB -0.664 41.102 42.059 -0.489 0.000 0.985 358 L HN 0.682 nan 8.230 nan 0.000 0.456 359 S N -1.111 114.454 115.700 -0.224 0.000 2.652 359 S HA 0.155 4.625 4.470 -0.001 0.000 0.267 359 S C 0.472 175.016 174.600 -0.093 0.000 1.201 359 S CA -0.581 57.551 58.200 -0.114 0.000 0.996 359 S CB 0.796 63.967 63.200 -0.048 0.000 1.054 359 S HN 0.190 nan 8.310 nan 0.000 0.561 360 E N -0.064 120.113 120.200 -0.038 0.000 2.411 360 E HA 0.219 4.568 4.350 -0.001 0.000 0.228 360 E C 0.419 177.021 176.600 0.005 0.000 1.169 360 E CA -0.203 56.184 56.400 -0.023 0.000 1.421 360 E CB 0.120 29.813 29.700 -0.011 0.000 1.333 360 E HN 0.514 nan 8.360 nan 0.000 0.434 361 K N 0.371 120.779 120.400 0.014 0.000 2.306 361 K HA 0.126 4.445 4.320 -0.001 0.000 0.200 361 K C -1.601 175.048 176.600 0.083 0.000 1.083 361 K CA -0.035 56.306 56.287 0.090 0.000 0.959 361 K CB -0.317 32.322 32.500 0.232 0.000 0.994 361 K HN 0.151 nan 8.250 nan 0.000 0.492 362 P HA 0.043 nan 4.420 nan 0.000 0.277 362 P C -1.317 175.978 177.300 -0.007 0.000 1.240 362 P CA -0.088 63.023 63.100 0.018 0.000 0.798 362 P CB 0.657 32.336 31.700 -0.036 0.000 0.979 363 K N 3.095 123.480 120.400 -0.025 0.000 2.231 363 K HA 0.261 4.580 4.320 -0.001 0.000 0.275 363 K C -0.047 176.497 176.600 -0.094 0.000 1.105 363 K CA -0.765 55.491 56.287 -0.051 0.000 0.931 363 K CB 0.127 32.595 32.500 -0.053 0.000 1.296 363 K HN 0.230 nan 8.250 nan 0.000 0.446 364 L N 3.555 124.735 121.223 -0.072 0.000 2.467 364 L HA 0.318 4.657 4.340 -0.001 0.000 0.270 364 L C 0.524 177.301 176.870 -0.154 0.000 1.205 364 L CA 0.081 54.866 54.840 -0.092 0.000 0.828 364 L CB -0.503 41.529 42.059 -0.045 0.000 1.101 364 L HN 0.646 nan 8.230 nan 0.000 0.479 365 L N 2.493 123.576 121.223 -0.233 0.000 2.409 365 L HA 0.526 4.865 4.340 -0.001 0.000 0.255 365 L C -2.449 174.339 176.870 -0.137 0.000 1.027 365 L CA -1.732 52.959 54.840 -0.247 0.000 0.834 365 L CB 2.953 44.738 42.059 -0.457 0.000 1.426 365 L HN 0.425 nan 8.230 nan 0.000 0.411 366 P HA 0.111 nan 4.420 nan 0.000 0.279 366 P C -0.663 176.758 177.300 0.203 0.000 1.239 366 P CA -0.488 62.646 63.100 0.058 0.000 0.789 366 P CB 1.179 32.897 31.700 0.031 0.000 0.933 367 L N 2.565 123.896 121.223 0.179 0.000 2.623 367 L HA 0.089 4.428 4.340 -0.001 0.000 0.281 367 L C 0.315 177.230 176.870 0.075 0.000 1.150 367 L CA 0.795 55.742 54.840 0.178 0.000 0.965 367 L CB -1.183 40.932 42.059 0.092 0.000 1.303 367 L HN 0.397 nan 8.230 nan 0.000 0.467 368 E N 3.744 123.986 120.200 0.070 0.000 2.593 368 E HA 0.135 4.484 4.350 -0.001 0.000 0.232 368 E C 0.762 177.314 176.600 -0.079 0.000 1.026 368 E CA -0.499 55.912 56.400 0.018 0.000 0.772 368 E CB 0.643 30.384 29.700 0.067 0.000 1.310 368 E HN 0.628 nan 8.360 nan 0.000 0.413 369 L N 2.546 123.693 121.223 -0.126 0.000 2.283 369 L HA -0.250 4.089 4.340 -0.001 0.000 0.217 369 L C 2.244 179.008 176.870 -0.176 0.000 1.104 369 L CA 1.419 56.079 54.840 -0.300 0.000 0.772 369 L CB -0.415 41.450 42.059 -0.324 0.000 0.899 369 L HN 0.550 nan 8.230 nan 0.000 0.439 370 E N 0.149 120.379 120.200 0.051 0.000 2.015 370 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 370 E C 1.733 178.389 176.600 0.094 0.000 0.991 370 E CA 1.176 57.673 56.400 0.161 0.000 0.802 370 E CB 0.121 29.900 29.700 0.131 0.000 0.759 370 E HN 0.325 nan 8.360 nan 0.000 0.447 371 K N -0.091 120.330 120.400 0.034 0.000 2.404 371 K HA 0.127 4.446 4.320 -0.001 0.000 0.194 371 K C 1.608 178.184 176.600 -0.040 0.000 1.023 371 K CA 0.206 56.511 56.287 0.030 0.000 1.094 371 K CB 0.382 32.919 32.500 0.061 0.000 0.841 371 K HN 0.051 nan 8.250 nan 0.000 0.523 372 T N 0.523 114.955 114.554 -0.203 0.000 3.009 372 T HA 0.056 4.405 4.350 -0.001 0.000 0.258 372 T C 1.865 176.417 174.700 -0.246 0.000 1.063 372 T CA 0.874 62.665 62.100 -0.515 0.000 1.139 372 T CB 0.175 68.530 68.868 -0.855 0.000 0.890 372 T HN 0.233 nan 8.240 nan 0.000 0.471 373 A N 1.139 123.876 122.820 -0.139 0.000 2.014 373 A HA 0.126 4.446 4.320 -0.001 0.000 0.218 373 A C 2.107 179.747 177.584 0.093 0.000 1.163 373 A CA 0.807 52.855 52.037 0.018 0.000 0.652 373 A CB -0.626 18.463 19.000 0.148 0.000 0.808 373 A HN 0.517 nan 8.150 nan 0.000 0.449 374 I N -0.471 120.138 120.570 0.064 0.000 2.406 374 I HA -0.122 4.047 4.170 -0.001 0.000 0.249 374 I C 1.283 177.449 176.117 0.083 0.000 1.122 374 I CA 0.284 61.623 61.300 0.066 0.000 1.431 374 I CB -0.350 37.681 38.000 0.051 0.000 1.087 374 I HN 0.364 nan 8.210 nan 0.000 0.424 375 Q N 3.007 122.860 119.800 0.088 0.000 2.308 375 Q HA -0.095 4.245 4.340 -0.001 0.000 0.313 375 Q C -0.181 175.973 176.000 0.257 0.000 1.075 375 Q CA 0.902 56.788 55.803 0.138 0.000 0.995 375 Q CB -0.023 28.745 28.738 0.050 0.000 1.107 375 Q HN 0.283 nan 8.270 nan 0.000 0.380 376 N N 3.297 122.105 118.700 0.180 0.000 2.456 376 N HA 0.311 5.050 4.740 -0.001 0.000 0.288 376 N C -1.391 174.228 175.510 0.183 0.000 1.059 376 N CA -0.342 52.768 53.050 0.101 0.000 0.946 376 N CB 0.536 39.023 38.487 0.001 0.000 1.150 376 N HN 0.629 nan 8.380 nan 0.000 0.479 377 Y N -0.701 119.603 120.300 0.007 0.000 2.605 377 Y HA 0.475 5.025 4.550 -0.001 0.000 0.343 377 Y C -0.015 175.797 175.900 -0.147 0.000 1.036 377 Y CA -1.055 57.014 58.100 -0.051 0.000 1.065 377 Y CB 0.751 39.103 38.460 -0.179 0.000 1.288 377 Y HN 0.179 nan 8.280 nan 0.000 0.481 378 T N 0.371 114.963 114.554 0.063 0.000 2.922 378 T HA 0.281 4.630 4.350 -0.001 0.000 0.285 378 T C 0.374 175.119 174.700 0.075 0.000 1.005 378 T CA -0.180 61.923 62.100 0.004 0.000 1.061 378 T CB 1.384 70.283 68.868 0.051 0.000 1.007 378 T HN 0.828 nan 8.240 nan 0.000 0.502 379 V N 3.289 123.227 119.914 0.040 0.000 2.672 379 V HA 0.078 4.197 4.120 -0.001 0.000 0.242 379 V C 2.449 178.685 176.094 0.238 0.000 1.059 379 V CA 2.093 64.478 62.300 0.140 0.000 1.081 379 V CB -0.450 31.423 31.823 0.083 0.000 0.752 379 V HN 1.116 nan 8.190 nan 0.000 0.472 380 T N -2.203 112.455 114.554 0.173 0.000 3.088 380 T HA 0.155 4.505 4.350 -0.001 0.000 0.259 380 T C 0.691 175.514 174.700 0.204 0.000 1.122 380 T CA 0.543 62.760 62.100 0.194 0.000 1.095 380 T CB 0.017 68.958 68.868 0.122 0.000 0.930 380 T HN 0.640 nan 8.240 nan 0.000 0.508 381 E N -0.413 119.903 120.200 0.192 0.000 2.440 381 E HA 0.525 4.875 4.350 -0.001 0.000 0.263 381 E C -1.104 175.721 176.600 0.375 0.000 0.938 381 E CA -1.257 55.272 56.400 0.216 0.000 0.831 381 E CB 1.000 30.722 29.700 0.037 0.000 1.456 381 E HN 0.045 nan 8.360 nan 0.000 0.427 382 F N 1.385 121.346 119.950 0.018 0.000 2.518 382 F HA 0.143 4.670 4.527 -0.001 0.000 0.359 382 F C 0.422 176.250 175.800 0.047 0.000 1.118 382 F CA -0.399 57.632 58.000 0.051 0.000 1.287 382 F CB 0.113 39.043 39.000 -0.117 0.000 1.132 382 F HN 0.199 nan 8.300 nan 0.000 0.587 383 Q N 4.732 124.649 119.800 0.195 0.000 2.314 383 Q HA 0.288 4.628 4.340 -0.001 0.000 0.259 383 Q C -1.656 174.238 176.000 -0.176 0.000 0.951 383 Q CA -1.642 54.154 55.803 -0.012 0.000 0.909 383 Q CB 1.215 29.899 28.738 -0.090 0.000 1.236 383 Q HN 0.212 nan 8.270 nan 0.000 0.444 384 P HA -0.114 nan 4.420 nan 0.000 0.223 384 P C -0.347 176.832 177.300 -0.202 0.000 1.151 384 P CA 0.873 63.962 63.100 -0.018 0.000 0.787 384 P CB 0.632 32.355 31.700 0.039 0.000 0.788 385 L N 0.113 121.184 121.223 -0.252 0.000 2.282 385 L HA 0.335 4.675 4.340 -0.001 0.000 0.288 385 L C -0.520 176.177 176.870 -0.288 0.000 1.033 385 L CA -0.664 54.011 54.840 -0.276 0.000 0.807 385 L CB 0.867 42.785 42.059 -0.235 0.000 1.209 385 L HN -0.071 nan 8.230 nan 0.000 0.423 386 Y N 2.291 122.577 120.300 -0.022 0.000 2.344 386 Y HA 0.264 4.813 4.550 -0.001 0.000 0.328 386 Y C -0.686 175.214 175.900 0.001 0.000 1.067 386 Y CA -0.883 57.293 58.100 0.127 0.000 1.247 386 Y CB 1.180 39.673 38.460 0.055 0.000 1.113 386 Y HN 0.350 nan 8.280 nan 0.000 0.465 387 Y N 2.105 122.532 120.300 0.211 0.000 2.569 387 Y HA 0.159 4.708 4.550 -0.001 0.000 0.332 387 Y C 0.376 176.360 175.900 0.141 0.000 1.120 387 Y CA -0.415 57.747 58.100 0.104 0.000 1.416 387 Y CB 0.291 38.781 38.460 0.050 0.000 1.210 387 Y HN 0.234 nan 8.280 nan 0.000 0.528 388 V N 4.890 124.904 119.914 0.166 0.000 2.372 388 V HA 0.406 4.525 4.120 -0.001 0.000 0.261 388 V C 0.484 176.627 176.094 0.082 0.000 1.055 388 V CA -0.846 61.525 62.300 0.118 0.000 0.930 388 V CB -0.121 31.726 31.823 0.039 0.000 1.031 388 V HN 0.866 nan 8.190 nan 0.000 0.479 389 A N 3.898 126.763 122.820 0.075 0.000 2.327 389 A HA 0.467 4.786 4.320 -0.001 0.000 0.283 389 A C 1.040 178.526 177.584 -0.164 0.000 1.127 389 A CA -0.440 51.565 52.037 -0.054 0.000 0.810 389 A CB 0.433 19.369 19.000 -0.107 0.000 1.066 389 A HN 0.883 nan 8.150 nan 0.000 0.492 390 E N 0.762 120.856 120.200 -0.176 0.000 2.031 390 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 390 E C 0.586 176.990 176.600 -0.327 0.000 0.994 390 E CA 1.504 57.786 56.400 -0.197 0.000 0.800 390 E CB 0.069 29.677 29.700 -0.153 0.000 0.752 390 E HN 0.549 nan 8.360 nan 0.000 0.447 391 S N -2.549 112.902 115.700 -0.416 0.000 2.615 391 S HA 0.270 4.740 4.470 -0.001 0.000 0.269 391 S C -0.159 174.042 174.600 -0.665 0.000 1.161 391 S CA -0.806 57.007 58.200 -0.645 0.000 0.817 391 S CB 0.302 63.259 63.200 -0.406 0.000 1.131 391 S HN 0.117 nan 8.310 nan 0.000 0.467 392 F N 1.508 121.258 119.950 -0.332 0.000 2.259 392 F HA 0.083 4.609 4.527 -0.001 0.000 0.298 392 F C 2.514 178.087 175.800 -0.378 0.000 1.088 392 F CA 0.572 58.300 58.000 -0.452 0.000 1.358 392 F CB -0.195 38.665 39.000 -0.233 0.000 1.040 392 F HN 0.489 nan 8.300 nan 0.000 0.505 393 N N 1.066 119.715 118.700 -0.086 0.000 2.244 393 N HA -0.200 4.540 4.740 -0.001 0.000 0.183 393 N C 1.439 176.874 175.510 -0.124 0.000 1.016 393 N CA 1.766 54.778 53.050 -0.064 0.000 0.866 393 N CB -0.257 38.208 38.487 -0.038 0.000 0.980 393 N HN 0.460 nan 8.380 nan 0.000 0.430 394 D N -0.360 119.927 120.400 -0.188 0.000 2.149 394 D HA 0.063 4.702 4.640 -0.001 0.000 0.206 394 D C 1.885 178.059 176.300 -0.211 0.000 0.967 394 D CA 1.222 55.117 54.000 -0.175 0.000 0.848 394 D CB -0.197 40.492 40.800 -0.184 0.000 0.998 394 D HN 0.156 nan 8.370 nan 0.000 0.474 395 A N 0.811 123.430 122.820 -0.335 0.000 1.940 395 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 395 A C 2.157 179.516 177.584 -0.376 0.000 1.176 395 A CA 1.894 53.692 52.037 -0.398 0.000 0.631 395 A CB -0.902 17.703 19.000 -0.658 0.000 0.814 395 A HN 0.336 nan 8.150 nan 0.000 0.446 396 K N -0.438 119.716 120.400 -0.410 0.000 2.089 396 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 396 K C 1.666 178.257 176.600 -0.015 0.000 1.048 396 K CA 1.827 58.030 56.287 -0.140 0.000 0.926 396 K CB -0.114 32.352 32.500 -0.057 0.000 0.714 396 K HN 0.447 nan 8.250 nan 0.000 0.448 397 E N 0.781 120.954 120.200 -0.044 0.000 2.152 397 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 397 E C 1.772 178.386 176.600 0.024 0.000 0.983 397 E CA 1.195 57.593 56.400 -0.003 0.000 0.818 397 E CB 0.026 29.715 29.700 -0.019 0.000 0.758 397 E HN 0.556 nan 8.360 nan 0.000 0.467 398 K N 0.530 120.934 120.400 0.007 0.000 2.228 398 K HA 0.052 4.371 4.320 -0.001 0.000 0.202 398 K C 2.158 178.829 176.600 0.118 0.000 1.051 398 K CA 0.620 56.935 56.287 0.047 0.000 0.960 398 K CB -0.073 32.431 32.500 0.008 0.000 0.743 398 K HN -0.103 nan 8.250 nan 0.000 0.458 399 V N 2.021 122.004 119.914 0.115 0.000 2.323 399 V HA -0.151 3.968 4.120 -0.001 0.000 0.244 399 V C 2.441 178.669 176.094 0.224 0.000 1.041 399 V CA 1.423 63.856 62.300 0.221 0.000 1.025 399 V CB -0.461 31.540 31.823 0.298 0.000 0.656 399 V HN 0.296 nan 8.190 nan 0.000 0.451 400 R N 0.022 120.611 120.500 0.148 0.000 2.091 400 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 400 R C 2.236 178.598 176.300 0.104 0.000 1.136 400 R CA 1.845 58.010 56.100 0.108 0.000 0.959 400 R CB -0.521 29.822 30.300 0.071 0.000 0.856 400 R HN 0.634 nan 8.270 nan 0.000 0.437 401 N N -0.208 118.561 118.700 0.115 0.000 2.058 401 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 401 N C 1.682 177.283 175.510 0.152 0.000 1.037 401 N CA 1.148 54.264 53.050 0.111 0.000 0.848 401 N CB -0.179 38.375 38.487 0.112 0.000 1.021 401 N HN 0.055 nan 8.380 nan 0.000 0.422 402 F N 1.751 121.738 119.950 0.061 0.000 2.269 402 F HA -0.086 4.440 4.527 -0.001 0.000 0.301 402 F C 2.175 178.020 175.800 0.075 0.000 1.082 402 F CA 0.869 58.922 58.000 0.088 0.000 1.360 402 F CB -0.188 38.878 39.000 0.110 0.000 1.041 402 F HN 0.001 nan 8.300 nan 0.000 0.512 403 A N -0.200 122.705 122.820 0.142 0.000 1.898 403 A HA 0.104 4.423 4.320 -0.001 0.000 0.214 403 A C 2.349 179.900 177.584 -0.054 0.000 1.183 403 A CA 1.152 53.211 52.037 0.038 0.000 0.622 403 A CB -1.319 17.727 19.000 0.076 0.000 0.824 403 A HN 0.345 nan 8.150 nan 0.000 0.444 404 A N -0.750 122.056 122.820 -0.024 0.000 2.067 404 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 404 A C 2.148 179.671 177.584 -0.101 0.000 1.158 404 A CA 1.996 54.005 52.037 -0.046 0.000 0.661 404 A CB -0.968 18.026 19.000 -0.010 0.000 0.801 404 A HN 0.425 nan 8.150 nan 0.000 0.452 405 T N 0.675 115.144 114.554 -0.141 0.000 2.857 405 T HA 0.034 4.383 4.350 -0.001 0.000 0.266 405 T C 0.772 175.240 174.700 -0.387 0.000 1.048 405 T CA 0.399 62.375 62.100 -0.207 0.000 1.139 405 T CB -0.333 68.387 68.868 -0.246 0.000 0.874 405 T HN 0.298 nan 8.240 nan 0.000 0.455 406 I N 3.753 124.035 120.570 -0.480 0.000 2.792 406 I HA 0.084 4.254 4.170 -0.001 0.000 0.284 406 I C -2.465 173.359 176.117 -0.488 0.000 1.166 406 I CA -2.851 58.035 61.300 -0.690 0.000 1.375 406 I CB -0.882 36.876 38.000 -0.403 0.000 1.421 406 I HN 0.025 nan 8.210 nan 0.000 0.544 407 P HA 0.303 nan 4.420 nan 0.000 0.273 407 P C -0.257 176.889 177.300 -0.257 0.000 1.428 407 P CA -0.083 62.829 63.100 -0.313 0.000 0.995 407 P CB 0.346 31.895 31.700 -0.252 0.000 1.286 408 R N 4.230 124.603 120.500 -0.212 0.000 2.562 408 R HA 0.339 4.679 4.340 -0.001 0.000 0.298 408 R C -1.924 174.181 176.300 -0.325 0.000 0.961 408 R CA -1.870 54.080 56.100 -0.250 0.000 0.881 408 R CB 1.428 31.672 30.300 -0.093 0.000 1.159 408 R HN 0.174 nan 8.270 nan 0.000 0.450 409 P HA -0.001 nan 4.420 nan 0.000 0.259 409 P C -0.856 176.231 177.300 -0.355 0.000 1.307 409 P CA 0.665 63.484 63.100 -0.467 0.000 0.768 409 P CB -0.042 31.372 31.700 -0.476 0.000 1.199 410 F N -5.341 114.593 119.950 -0.027 0.000 3.485 410 F HA 0.631 5.157 4.527 -0.001 0.000 0.328 410 F C -1.183 174.589 175.800 -0.048 0.000 1.111 410 F CA -2.218 55.768 58.000 -0.023 0.000 0.847 410 F CB -0.206 38.795 39.000 0.003 0.000 1.558 410 F HN -0.478 nan 8.300 nan 0.000 0.491 411 S N 0.062 115.928 115.700 0.278 0.000 2.541 411 S HA 0.828 5.298 4.470 -0.001 0.000 0.280 411 S C -1.266 173.252 174.600 -0.137 0.000 1.112 411 S CA -0.405 57.828 58.200 0.056 0.000 0.925 411 S CB 1.973 65.192 63.200 0.032 0.000 1.067 411 S HN 1.212 nan 8.310 nan 0.000 0.479 412 V N 1.267 121.070 119.914 -0.184 0.000 2.769 412 V HA 0.833 4.953 4.120 -0.001 0.000 0.312 412 V C -0.497 175.518 176.094 -0.131 0.000 1.061 412 V CA -0.958 61.204 62.300 -0.230 0.000 0.931 412 V CB 1.842 33.448 31.823 -0.362 0.000 1.010 412 V HN 0.845 nan 8.190 nan 0.000 0.433 413 R N 2.359 122.804 120.500 -0.091 0.000 2.628 413 R HA 0.407 4.746 4.340 -0.001 0.000 0.288 413 R C -2.239 174.066 176.300 0.010 0.000 0.980 413 R CA -0.609 55.469 56.100 -0.037 0.000 0.891 413 R CB 2.162 32.445 30.300 -0.029 0.000 1.188 413 R HN 0.934 nan 8.270 nan 0.000 0.450 414 Y N 2.840 123.063 120.300 -0.128 0.000 2.316 414 Y HA 0.244 4.793 4.550 -0.001 0.000 0.331 414 Y C -0.529 175.340 175.900 -0.052 0.000 1.083 414 Y CA -0.546 57.473 58.100 -0.135 0.000 1.206 414 Y CB 1.014 39.352 38.460 -0.205 0.000 1.195 414 Y HN 0.497 nan 8.280 nan 0.000 0.497 415 D N 8.522 128.592 120.400 -0.550 0.000 2.454 415 D HA 0.258 4.898 4.640 -0.001 0.000 0.225 415 D C -2.117 173.761 176.300 -0.703 0.000 1.081 415 D CA -1.994 51.753 54.000 -0.422 0.000 0.864 415 D CB 1.889 42.591 40.800 -0.164 0.000 1.040 415 D HN 0.367 nan 8.370 nan 0.000 0.517 416 P HA -0.092 nan 4.420 nan 0.000 0.225 416 P C 0.700 177.818 177.300 -0.304 0.000 1.148 416 P CA 0.871 63.676 63.100 -0.493 0.000 0.779 416 P CB 0.155 31.672 31.700 -0.305 0.000 0.780 417 Y N -0.187 120.005 120.300 -0.179 0.000 2.231 417 Y HA -0.070 4.480 4.550 -0.001 0.000 0.294 417 Y C 2.430 178.289 175.900 -0.069 0.000 1.120 417 Y CA 1.842 59.888 58.100 -0.090 0.000 1.141 417 Y CB -1.294 37.123 38.460 -0.072 0.000 1.022 417 Y HN 0.015 nan 8.280 nan 0.000 0.523 418 T N -2.776 111.820 114.554 0.071 0.000 3.086 418 T HA 0.043 4.392 4.350 -0.001 0.000 0.250 418 T C 0.613 175.329 174.700 0.027 0.000 1.074 418 T CA 0.033 62.158 62.100 0.042 0.000 0.988 418 T CB -0.256 68.629 68.868 0.029 0.000 0.988 418 T HN 0.307 nan 8.240 nan 0.000 0.530 419 Q N 0.586 120.364 119.800 -0.037 0.000 2.411 419 Q HA -0.206 4.133 4.340 -0.001 0.000 0.305 419 Q C -0.084 176.063 176.000 0.244 0.000 1.273 419 Q CA 0.476 56.325 55.803 0.076 0.000 0.895 419 Q CB -1.090 27.746 28.738 0.163 0.000 1.198 419 Q HN 0.646 nan 8.270 nan 0.000 0.470 420 R N -0.152 120.430 120.500 0.136 0.000 2.856 420 R HA 0.610 4.949 4.340 -0.001 0.000 0.258 420 R C -0.291 176.158 176.300 0.248 0.000 1.066 420 R CA -1.055 55.166 56.100 0.202 0.000 1.045 420 R CB 1.168 31.522 30.300 0.090 0.000 1.178 420 R HN 0.043 nan 8.270 nan 0.000 0.499 421 I N 2.307 123.015 120.570 0.230 0.000 2.355 421 I HA 0.190 4.359 4.170 -0.001 0.000 0.288 421 I C -0.405 175.752 176.117 0.067 0.000 0.999 421 I CA -0.425 60.966 61.300 0.150 0.000 1.163 421 I CB 1.600 39.680 38.000 0.134 0.000 1.316 421 I HN 0.448 nan 8.210 nan 0.000 0.454 422 E N 6.087 126.296 120.200 0.014 0.000 2.167 422 E HA 0.250 4.599 4.350 -0.001 0.000 0.284 422 E C -0.645 175.912 176.600 -0.072 0.000 1.016 422 E CA -0.524 55.863 56.400 -0.022 0.000 0.817 422 E CB 2.248 31.931 29.700 -0.028 0.000 1.080 422 E HN 0.207 nan 8.360 nan 0.000 0.397 423 V N 5.258 125.122 119.914 -0.082 0.000 2.389 423 V HA 0.150 4.269 4.120 -0.001 0.000 0.264 423 V C 0.468 176.500 176.094 -0.102 0.000 1.049 423 V CA -0.461 61.737 62.300 -0.170 0.000 0.932 423 V CB 0.181 31.905 31.823 -0.166 0.000 1.011 423 V HN 0.450 nan 8.190 nan 0.000 0.475 424 L N 6.250 127.412 121.223 -0.102 0.000 2.282 424 L HA 0.443 4.782 4.340 -0.001 0.000 0.287 424 L C 0.785 177.670 176.870 0.024 0.000 1.075 424 L CA -0.010 54.812 54.840 -0.029 0.000 0.839 424 L CB 0.283 42.328 42.059 -0.023 0.000 1.219 424 L HN 0.818 nan 8.230 nan 0.000 0.434 425 D N 0.509 120.933 120.400 0.039 0.000 2.266 425 D HA -0.024 4.615 4.640 -0.001 0.000 0.304 425 D C 0.266 176.597 176.300 0.051 0.000 1.080 425 D CA -0.225 53.822 54.000 0.078 0.000 0.850 425 D CB 0.452 41.325 40.800 0.121 0.000 1.515 425 D HN 0.463 nan 8.370 nan 0.000 0.531 426 N N 0.999 119.719 118.700 0.032 0.000 2.492 426 N HA 0.097 4.837 4.740 -0.001 0.000 0.289 426 N C 1.290 176.810 175.510 0.016 0.000 1.133 426 N CA 0.270 53.335 53.050 0.024 0.000 0.961 426 N CB 1.934 40.431 38.487 0.018 0.000 1.186 426 N HN -0.008 nan 8.380 nan 0.000 0.493 427 T N -0.626 113.936 114.554 0.014 0.000 2.962 427 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 427 T C 1.421 176.123 174.700 0.004 0.000 1.088 427 T CA 0.954 63.060 62.100 0.009 0.000 1.127 427 T CB 0.082 68.955 68.868 0.008 0.000 0.883 427 T HN 0.478 nan 8.240 nan 0.000 0.493 428 Q N -0.095 119.707 119.800 0.003 0.000 2.354 428 Q HA 0.078 4.418 4.340 -0.001 0.000 0.203 428 Q C 2.376 178.373 176.000 -0.004 0.000 0.933 428 Q CA 0.449 56.251 55.803 -0.001 0.000 0.901 428 Q CB -0.015 28.723 28.738 -0.001 0.000 1.007 428 Q HN 0.521 nan 8.270 nan 0.000 0.495 429 Q N 0.270 120.069 119.800 -0.002 0.000 2.167 429 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 429 Q C 2.028 178.023 176.000 -0.009 0.000 0.970 429 Q CA 0.875 56.674 55.803 -0.006 0.000 0.855 429 Q CB 0.052 28.788 28.738 -0.004 0.000 0.911 429 Q HN 0.395 nan 8.270 nan 0.000 0.438 430 L N -0.207 121.014 121.223 -0.004 0.000 2.341 430 L HA -0.049 4.290 4.340 -0.001 0.000 0.214 430 L C 2.251 179.116 176.870 -0.007 0.000 1.115 430 L CA 0.466 55.303 54.840 -0.004 0.000 0.820 430 L CB -0.185 41.874 42.059 0.001 0.000 0.944 430 L HN 0.046 nan 8.230 nan 0.000 0.452 431 K N 0.825 121.221 120.400 -0.007 0.000 2.103 431 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 431 K C 2.010 178.602 176.600 -0.015 0.000 1.048 431 K CA 1.556 57.838 56.287 -0.009 0.000 0.930 431 K CB -0.137 32.358 32.500 -0.009 0.000 0.716 431 K HN 0.403 nan 8.250 nan 0.000 0.444 432 I N -0.707 119.853 120.570 -0.018 0.000 2.406 432 I HA -0.138 4.031 4.170 -0.001 0.000 0.249 432 I C 2.259 178.361 176.117 -0.025 0.000 1.122 432 I CA 0.582 61.867 61.300 -0.026 0.000 1.431 432 I CB -0.477 37.505 38.000 -0.030 0.000 1.087 432 I HN 0.010 nan 8.210 nan 0.000 0.424 433 L N 2.420 123.631 121.223 -0.020 0.000 2.093 433 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 433 L C 2.667 179.530 176.870 -0.013 0.000 1.085 433 L CA 1.928 56.758 54.840 -0.016 0.000 0.755 433 L CB -0.881 41.170 42.059 -0.013 0.000 0.904 433 L HN 0.217 nan 8.230 nan 0.000 0.435 434 A N -0.679 122.134 122.820 -0.011 0.000 1.883 434 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 434 A C 2.097 179.674 177.584 -0.011 0.000 1.186 434 A CA 2.043 54.074 52.037 -0.009 0.000 0.624 434 A CB -0.937 18.059 19.000 -0.008 0.000 0.822 434 A HN 0.567 nan 8.150 nan 0.000 0.444 435 D N -0.190 120.200 120.400 -0.017 0.000 2.117 435 D HA -0.090 4.549 4.640 -0.001 0.000 0.197 435 D C 2.325 178.611 176.300 -0.023 0.000 0.987 435 D CA 1.578 55.565 54.000 -0.021 0.000 0.829 435 D CB -0.161 40.622 40.800 -0.028 0.000 0.961 435 D HN 0.426 nan 8.370 nan 0.000 0.460 436 S N 0.793 116.478 115.700 -0.024 0.000 2.353 436 S HA -0.138 4.331 4.470 -0.001 0.000 0.222 436 S C 2.270 176.865 174.600 -0.008 0.000 1.035 436 S CA 0.718 58.905 58.200 -0.021 0.000 1.025 436 S CB -0.231 62.958 63.200 -0.018 0.000 0.902 436 S HN 0.287 nan 8.310 nan 0.000 0.440 437 I N 1.975 122.542 120.570 -0.004 0.000 2.142 437 I HA -0.223 3.947 4.170 -0.001 0.000 0.240 437 I C 2.523 178.639 176.117 -0.001 0.000 1.078 437 I CA 1.374 62.675 61.300 0.001 0.000 1.343 437 I CB -0.750 37.250 38.000 0.001 0.000 1.046 437 I HN 0.264 nan 8.210 nan 0.000 0.405 438 N N 1.219 119.917 118.700 -0.004 0.000 2.069 438 N HA -0.268 4.472 4.740 -0.001 0.000 0.196 438 N C 1.969 177.477 175.510 -0.004 0.000 1.024 438 N CA 2.491 55.538 53.050 -0.005 0.000 0.869 438 N CB -0.226 38.257 38.487 -0.008 0.000 1.035 438 N HN 0.480 nan 8.380 nan 0.000 0.434 439 S N -0.704 114.992 115.700 -0.007 0.000 2.387 439 S HA -0.034 4.435 4.470 -0.001 0.000 0.226 439 S C 1.742 176.343 174.600 0.001 0.000 1.026 439 S CA 0.815 59.012 58.200 -0.006 0.000 0.972 439 S CB -0.428 62.765 63.200 -0.013 0.000 0.814 439 S HN 0.370 nan 8.310 nan 0.000 0.477 440 E N 1.115 121.317 120.200 0.005 0.000 2.106 440 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 440 E C 2.048 178.654 176.600 0.010 0.000 0.984 440 E CA 1.393 57.800 56.400 0.012 0.000 0.806 440 E CB -0.331 29.379 29.700 0.016 0.000 0.750 440 E HN 0.673 nan 8.360 nan 0.000 0.458 441 I N 0.437 121.011 120.570 0.007 0.000 2.286 441 I HA -0.099 4.070 4.170 -0.001 0.000 0.245 441 I C 2.613 178.733 176.117 0.005 0.000 1.104 441 I CA 0.954 62.257 61.300 0.006 0.000 1.397 441 I CB -0.660 37.343 38.000 0.004 0.000 1.072 441 I HN 0.068 nan 8.210 nan 0.000 0.417 442 G N 1.605 110.407 108.800 0.003 0.000 2.517 442 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.222 442 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.222 442 G C 1.697 176.600 174.900 0.004 0.000 1.109 442 G CA 0.859 45.960 45.100 0.002 0.000 0.746 442 G HN 0.349 nan 8.290 nan 0.000 0.576 443 I N -0.428 120.146 120.570 0.006 0.000 2.277 443 I HA -0.022 4.147 4.170 -0.001 0.000 0.243 443 I C 2.481 178.603 176.117 0.008 0.000 1.094 443 I CA 0.202 61.507 61.300 0.009 0.000 1.393 443 I CB -0.206 37.802 38.000 0.012 0.000 1.078 443 I HN 0.113 nan 8.210 nan 0.000 0.417 444 L N 0.722 121.950 121.223 0.009 0.000 2.129 444 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 444 L C 2.412 179.285 176.870 0.006 0.000 1.087 444 L CA 1.855 56.700 54.840 0.008 0.000 0.757 444 L CB -0.885 41.179 42.059 0.008 0.000 0.896 444 L HN 0.327 nan 8.230 nan 0.000 0.434 445 C N -1.648 117.655 119.300 0.005 0.000 2.508 445 C HA -0.071 4.389 4.460 -0.001 0.000 0.280 445 C C 2.836 177.828 174.990 0.003 0.000 1.262 445 C CA 0.976 59.996 59.018 0.003 0.000 1.706 445 C CB -0.857 26.885 27.740 0.002 0.000 2.078 445 C HN 0.601 nan 8.230 nan 0.000 0.480 446 S N 1.182 116.884 115.700 0.004 0.000 2.380 446 S HA -0.221 4.248 4.470 -0.001 0.000 0.229 446 S C 2.083 176.685 174.600 0.004 0.000 1.043 446 S CA 1.647 59.849 58.200 0.004 0.000 1.038 446 S CB -0.610 62.593 63.200 0.004 0.000 0.872 446 S HN 0.710 nan 8.310 nan 0.000 0.456 447 A N 1.511 124.334 122.820 0.005 0.000 1.845 447 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 447 A C 2.168 179.755 177.584 0.004 0.000 1.195 447 A CA 1.365 53.405 52.037 0.006 0.000 0.616 447 A CB -0.922 18.082 19.000 0.007 0.000 0.832 447 A HN 0.439 nan 8.150 nan 0.000 0.443 448 L N -0.601 120.624 121.223 0.004 0.000 2.043 448 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 448 L C 2.817 179.688 176.870 0.002 0.000 1.075 448 L CA 1.355 56.197 54.840 0.003 0.000 0.752 448 L CB -0.551 41.509 42.059 0.002 0.000 0.891 448 L HN 0.412 nan 8.230 nan 0.000 0.432 449 Q N 0.221 120.023 119.800 0.002 0.000 2.297 449 Q HA -0.190 4.149 4.340 -0.001 0.000 0.208 449 Q C 1.683 177.684 176.000 0.002 0.000 0.981 449 Q CA 1.363 57.167 55.803 0.001 0.000 0.876 449 Q CB -0.225 28.514 28.738 0.002 0.000 0.921 449 Q HN 0.508 nan 8.270 nan 0.000 0.446 450 K N -0.156 120.246 120.400 0.002 0.000 2.387 450 K HA 0.119 4.438 4.320 -0.001 0.000 0.198 450 K C 0.209 176.810 176.600 0.002 0.000 1.022 450 K CA -0.195 56.093 56.287 0.002 0.000 1.128 450 K CB 0.485 32.987 32.500 0.003 0.000 0.853 450 K HN -0.036 nan 8.250 nan 0.000 0.523 451 I N 1.562 122.133 120.570 0.002 0.000 2.802 451 I HA 0.098 4.267 4.170 -0.001 0.000 0.307 451 I C -0.261 175.856 176.117 -0.000 0.000 1.232 451 I CA -0.532 60.769 61.300 0.001 0.000 1.060 451 I CB -0.235 37.766 38.000 0.001 0.000 1.866 451 I HN -0.114 nan 8.210 nan 0.000 0.568 452 K N 0.000 120.400 120.400 -0.000 0.000 2.780 452 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 452 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 452 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543