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 1j8u_1_A DATA FIRST_RESID 118 DATA SEQUENCE VPWFPRTIQE LDRFANQILS YGAELDADHP 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 TQRIEVL 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 0.000 176.233 176.094 0.231 0.000 1.182 118 V CA 0.000 62.436 62.300 0.226 0.000 1.235 118 V CB 0.000 32.010 31.823 0.312 0.000 1.184 119 P HA 0.140 nan 4.420 nan 0.000 0.268 119 P C -0.556 176.953 177.300 0.347 0.000 1.205 119 P CA -0.062 63.208 63.100 0.283 0.000 0.771 119 P CB 0.412 32.272 31.700 0.268 0.000 0.858 120 W N 4.515 125.903 121.300 0.147 0.000 2.193 120 W HA 0.340 5.025 4.660 0.042 0.000 0.338 120 W C -0.792 175.858 176.519 0.218 0.000 1.310 120 W CA 0.203 57.589 57.345 0.069 0.000 1.243 120 W CB 0.088 29.568 29.460 0.033 0.000 1.165 120 W HN 0.356 nan 8.180 nan 0.000 0.566 121 F N 4.362 123.711 119.950 -1.001 0.000 2.631 121 F HA 0.651 5.203 4.527 0.042 0.000 0.308 121 F C -2.577 172.270 175.800 -1.588 0.000 1.097 121 F CA -3.555 53.866 58.000 -0.966 0.000 0.952 121 F CB 0.450 39.256 39.000 -0.323 0.000 1.307 121 F HN 0.099 nan 8.300 nan 0.000 0.450 122 P HA 0.245 nan 4.420 nan 0.000 0.271 122 P C -0.582 176.708 177.300 -0.017 0.000 1.216 122 P CA -0.125 62.654 63.100 -0.536 0.000 0.771 122 P CB 1.405 32.946 31.700 -0.265 0.000 0.864 123 R N 0.322 120.797 120.500 -0.041 0.000 2.437 123 R HA 0.162 4.528 4.340 0.043 0.000 0.257 123 R C 0.707 177.153 176.300 0.244 0.000 0.927 123 R CA 0.227 56.402 56.100 0.125 0.000 1.078 123 R CB 0.488 30.756 30.300 -0.054 0.000 1.161 123 R HN 0.602 nan 8.270 nan 0.000 0.529 124 T N -3.575 111.085 114.554 0.176 0.000 2.906 124 T HA 0.309 4.684 4.350 0.043 0.000 0.295 124 T C 0.806 175.426 174.700 -0.133 0.000 1.075 124 T CA -0.855 61.336 62.100 0.150 0.000 1.005 124 T CB 1.832 70.713 68.868 0.023 0.000 1.136 124 T HN -0.013 nan 8.240 nan 0.000 0.498 125 I N 0.851 121.338 120.570 -0.139 0.000 2.454 125 I HA -0.165 4.031 4.170 0.043 0.000 0.254 125 I C 2.181 177.852 176.117 -0.745 0.000 1.156 125 I CA 1.445 62.362 61.300 -0.638 0.000 1.433 125 I CB 0.014 37.789 38.000 -0.375 0.000 1.082 125 I HN 0.718 nan 8.210 nan 0.000 0.432 126 Q N 0.597 120.101 119.800 -0.495 0.000 2.224 126 Q HA -0.202 4.164 4.340 0.043 0.000 0.203 126 Q C 1.791 177.641 176.000 -0.250 0.000 0.970 126 Q CA 1.325 56.936 55.803 -0.321 0.000 0.865 126 Q CB -0.206 28.457 28.738 -0.125 0.000 0.922 126 Q HN 0.530 nan 8.270 nan 0.000 0.445 127 E N 0.118 120.170 120.200 -0.246 0.000 2.472 127 E HA -0.096 4.279 4.350 0.043 0.000 0.200 127 E C 1.289 177.718 176.600 -0.285 0.000 1.046 127 E CA 0.232 56.551 56.400 -0.134 0.000 0.871 127 E CB -0.097 29.633 29.700 0.050 0.000 0.806 127 E HN 0.388 nan 8.360 nan 0.000 0.533 128 L N 0.978 121.872 121.223 -0.549 0.000 2.353 128 L HA -0.176 4.190 4.340 0.043 0.000 0.220 128 L C 1.534 178.117 176.870 -0.479 0.000 1.133 128 L CA 0.523 54.876 54.840 -0.812 0.000 0.798 128 L CB -0.290 41.383 42.059 -0.643 0.000 0.922 128 L HN 0.051 nan 8.230 nan 0.000 0.445 129 D N 0.220 120.476 120.400 -0.239 0.000 2.221 129 D HA -0.177 4.489 4.640 0.043 0.000 0.204 129 D C 2.199 178.445 176.300 -0.091 0.000 0.982 129 D CA 0.830 54.764 54.000 -0.110 0.000 0.857 129 D CB -0.132 40.609 40.800 -0.098 0.000 0.934 129 D HN 0.191 nan 8.370 nan 0.000 0.475 130 R N -0.374 120.050 120.500 -0.127 0.000 2.200 130 R HA -0.079 4.287 4.340 0.043 0.000 0.234 130 R C 2.109 178.478 176.300 0.114 0.000 1.127 130 R CA 0.523 56.583 56.100 -0.067 0.000 0.989 130 R CB -0.233 29.973 30.300 -0.156 0.000 0.869 130 R HN 0.352 nan 8.270 nan 0.000 0.459 131 F N -0.478 119.506 119.950 0.057 0.000 2.293 131 F HA -0.040 4.512 4.527 0.042 0.000 0.297 131 F C 2.353 178.178 175.800 0.042 0.000 1.089 131 F CA 0.114 58.153 58.000 0.064 0.000 1.377 131 F CB -0.053 38.992 39.000 0.075 0.000 1.051 131 F HN 0.085 nan 8.300 nan 0.000 0.511 132 A N -0.208 122.757 122.820 0.242 0.000 2.209 132 A HA -0.082 4.264 4.320 0.043 0.000 0.212 132 A C 1.130 178.769 177.584 0.092 0.000 1.158 132 A CA 0.808 52.935 52.037 0.150 0.000 0.742 132 A CB -0.585 18.471 19.000 0.094 0.000 0.790 132 A HN 0.320 nan 8.150 nan 0.000 0.472 133 N N 0.198 118.940 118.700 0.071 0.000 2.273 133 N HA 0.067 4.833 4.740 0.043 0.000 0.231 133 N C -0.360 175.203 175.510 0.088 0.000 1.134 133 N CA 0.126 53.222 53.050 0.077 0.000 0.856 133 N CB 0.581 39.078 38.487 0.017 0.000 1.068 133 N HN 0.679 nan 8.380 nan 0.000 0.510 134 Q N 0.822 120.683 119.800 0.102 0.000 2.215 134 Q HA 0.304 4.670 4.340 0.043 0.000 0.337 134 Q C 0.072 176.110 176.000 0.062 0.000 0.887 134 Q CA -0.191 55.660 55.803 0.080 0.000 1.134 134 Q CB 0.577 29.366 28.738 0.085 0.000 1.303 134 Q HN 0.355 nan 8.270 nan 0.000 0.421 135 I N -2.773 117.838 120.570 0.069 0.000 2.783 135 I HA 0.419 4.615 4.170 0.043 0.000 0.312 135 I C -0.053 176.087 176.117 0.038 0.000 0.988 135 I CA -1.649 59.680 61.300 0.048 0.000 1.182 135 I CB 0.730 38.767 38.000 0.061 0.000 1.368 135 I HN -0.056 nan 8.210 nan 0.000 0.511 136 L N 3.397 124.641 121.223 0.035 0.000 2.597 136 L HA 0.151 4.516 4.340 0.043 0.000 0.271 136 L C 1.010 177.879 176.870 -0.002 0.000 1.157 136 L CA 0.907 55.774 54.840 0.045 0.000 0.928 136 L CB 0.441 42.535 42.059 0.058 0.000 1.216 136 L HN 0.767 nan 8.230 nan 0.000 0.481 137 S N 3.992 119.651 115.700 -0.069 0.000 2.489 137 S HA 0.049 4.544 4.470 0.043 0.000 0.228 137 S C -0.085 174.197 174.600 -0.531 0.000 0.995 137 S CA 0.757 58.760 58.200 -0.328 0.000 0.934 137 S CB -0.252 62.613 63.200 -0.558 0.000 0.771 137 S HN 0.633 nan 8.310 nan 0.000 0.522 138 Y N 1.642 121.949 120.300 0.012 0.000 2.919 138 Y HA 0.537 5.113 4.550 0.043 0.000 0.341 138 Y C 0.954 176.862 175.900 0.014 0.000 1.045 138 Y CA -0.970 57.137 58.100 0.010 0.000 1.218 138 Y CB 0.262 38.730 38.460 0.014 0.000 1.137 138 Y HN 0.079 nan 8.280 nan 0.000 0.577 139 G N 0.423 109.266 108.800 0.072 0.000 2.563 139 G HA2 0.378 4.363 3.960 0.043 0.000 0.283 139 G HA3 0.378 4.363 3.960 0.043 0.000 0.283 139 G C 0.914 175.849 174.900 0.058 0.000 1.309 139 G CA -0.142 44.984 45.100 0.044 0.000 1.022 139 G HN 0.638 nan 8.290 nan 0.000 0.501 140 A N -0.578 122.277 122.820 0.059 0.000 2.015 140 A HA -0.025 4.321 4.320 0.043 0.000 0.219 140 A C 2.077 179.692 177.584 0.051 0.000 1.163 140 A CA 1.893 53.999 52.037 0.114 0.000 0.646 140 A CB -0.324 18.790 19.000 0.189 0.000 0.806 140 A HN 0.710 nan 8.150 nan 0.000 0.448 141 E N 0.735 120.843 120.200 -0.153 0.000 2.418 141 E HA -0.089 4.287 4.350 0.043 0.000 0.197 141 E C 1.378 177.938 176.600 -0.067 0.000 1.026 141 E CA 0.690 56.810 56.400 -0.467 0.000 0.862 141 E CB -0.450 29.007 29.700 -0.405 0.000 0.799 141 E HN 0.651 nan 8.360 nan 0.000 0.518 142 L N 0.980 122.249 121.223 0.076 0.000 2.558 142 L HA 0.119 4.484 4.340 0.043 0.000 0.225 142 L C 0.253 177.293 176.870 0.283 0.000 1.128 142 L CA 0.012 54.982 54.840 0.216 0.000 0.868 142 L CB -0.151 42.011 42.059 0.173 0.000 1.006 142 L HN -0.126 nan 8.230 nan 0.000 0.454 143 D N 0.343 120.847 120.400 0.174 0.000 2.302 143 D HA 0.201 4.867 4.640 0.043 0.000 0.248 143 D C 0.983 177.119 176.300 -0.274 0.000 1.094 143 D CA 0.165 54.168 54.000 0.005 0.000 0.897 143 D CB 2.024 42.857 40.800 0.054 0.000 1.200 143 D HN -0.041 nan 8.370 nan 0.000 0.429 144 A N 2.281 124.738 122.820 -0.606 0.000 2.019 144 A HA -0.192 4.153 4.320 0.043 0.000 0.219 144 A C 1.298 178.604 177.584 -0.464 0.000 1.164 144 A CA 1.376 52.761 52.037 -1.087 0.000 0.644 144 A CB -0.228 18.347 19.000 -0.707 0.000 0.805 144 A HN 0.590 nan 8.150 nan 0.000 0.449 145 D N -1.555 118.733 120.400 -0.186 0.000 2.340 145 D HA 0.010 4.675 4.640 0.043 0.000 0.220 145 D C 0.512 176.846 176.300 0.057 0.000 1.039 145 D CA -0.176 53.792 54.000 -0.053 0.000 0.866 145 D CB -1.024 39.759 40.800 -0.029 0.000 0.913 145 D HN 0.618 nan 8.370 nan 0.000 0.523 146 H N 0.677 119.770 119.070 0.040 0.000 2.764 146 H HA 0.152 4.732 4.556 0.040 0.000 0.341 146 H C -1.485 173.895 175.328 0.086 0.000 1.072 146 H CA -1.117 55.004 56.048 0.122 0.000 1.444 146 H CB 1.345 31.211 29.762 0.173 0.000 1.458 146 H HN -0.259 nan 8.280 nan 0.000 0.572 147 P HA -0.106 nan 4.420 nan 0.000 0.218 147 P C 0.838 177.955 177.300 -0.305 0.000 1.146 147 P CA 1.845 64.866 63.100 -0.133 0.000 0.813 147 P CB 0.288 31.939 31.700 -0.082 0.000 0.778 148 G N -2.488 106.227 108.800 -0.141 0.000 3.337 148 G HA2 -0.073 3.912 3.960 0.043 0.000 0.246 148 G HA3 -0.073 3.912 3.960 0.043 0.000 0.246 148 G C 0.905 175.771 174.900 -0.058 0.000 1.131 148 G CA -0.337 44.398 45.100 -0.607 0.000 0.773 148 G HN 0.119 nan 8.290 nan 0.000 0.544 149 F N 2.152 122.105 119.950 0.006 0.000 2.120 149 F HA -0.074 4.485 4.527 0.054 0.000 0.300 149 F C 2.186 177.996 175.800 0.016 0.000 1.095 149 F CA 1.550 59.575 58.000 0.041 0.000 1.249 149 F CB 0.265 39.300 39.000 0.058 0.000 0.995 149 F HN 0.102 nan 8.300 nan 0.000 0.480 150 K N -0.476 119.867 120.400 -0.096 0.000 2.444 150 K HA -0.014 4.332 4.320 0.043 0.000 0.193 150 K C -0.129 176.403 176.600 -0.113 0.000 1.024 150 K CA 0.284 56.470 56.287 -0.168 0.000 1.077 150 K CB -0.187 32.320 32.500 0.012 0.000 0.833 150 K HN 0.106 nan 8.250 nan 0.000 0.517 151 D N 1.756 122.113 120.400 -0.072 0.000 2.412 151 D HA 0.078 4.744 4.640 0.043 0.000 0.224 151 D C -1.691 174.648 176.300 0.064 0.000 1.093 151 D CA -2.514 51.515 54.000 0.048 0.000 0.850 151 D CB 1.496 42.396 40.800 0.166 0.000 1.046 151 D HN -0.077 nan 8.370 nan 0.000 0.507 152 P HA -0.068 nan 4.420 nan 0.000 0.231 152 P C 1.401 178.724 177.300 0.039 0.000 1.168 152 P CA 0.156 63.255 63.100 -0.001 0.000 0.779 152 P CB 0.716 32.401 31.700 -0.025 0.000 0.844 153 V N -0.678 119.287 119.914 0.085 0.000 2.379 153 V HA -0.229 3.917 4.120 0.043 0.000 0.245 153 V C 2.572 178.747 176.094 0.135 0.000 1.044 153 V CA 1.494 63.848 62.300 0.089 0.000 1.036 153 V CB -1.548 30.335 31.823 0.101 0.000 0.664 153 V HN -0.024 nan 8.190 nan 0.000 0.453 154 Y N 1.522 121.884 120.300 0.102 0.000 2.165 154 Y HA -0.287 4.274 4.550 0.018 0.000 0.286 154 Y C 2.712 178.659 175.900 0.078 0.000 1.155 154 Y CA 2.262 60.453 58.100 0.152 0.000 1.164 154 Y CB -0.190 38.441 38.460 0.286 0.000 0.978 154 Y HN 0.120 nan 8.280 nan 0.000 0.513 155 R N 0.651 121.201 120.500 0.083 0.000 2.091 155 R HA -0.152 4.214 4.340 0.043 0.000 0.238 155 R C 2.297 178.532 176.300 -0.108 0.000 1.136 155 R CA 1.702 57.773 56.100 -0.048 0.000 0.959 155 R CB -0.983 29.294 30.300 -0.038 0.000 0.856 155 R HN 0.398 nan 8.270 nan 0.000 0.437 156 A N 0.074 122.851 122.820 -0.071 0.000 1.930 156 A HA -0.115 4.231 4.320 0.043 0.000 0.217 156 A C 2.158 179.667 177.584 -0.124 0.000 1.175 156 A CA 1.553 53.538 52.037 -0.086 0.000 0.627 156 A CB -0.501 18.463 19.000 -0.060 0.000 0.815 156 A HN 0.290 nan 8.150 nan 0.000 0.443 157 R N -0.033 120.389 120.500 -0.128 0.000 2.081 157 R HA -0.051 4.314 4.340 0.043 0.000 0.235 157 R C 2.154 178.384 176.300 -0.118 0.000 1.131 157 R CA 1.515 57.523 56.100 -0.154 0.000 0.960 157 R CB -0.443 29.820 30.300 -0.062 0.000 0.856 157 R HN 0.386 nan 8.270 nan 0.000 0.436 158 R N 0.671 121.053 120.500 -0.198 0.000 2.081 158 R HA -0.088 4.278 4.340 0.043 0.000 0.235 158 R C 2.014 178.272 176.300 -0.070 0.000 1.131 158 R CA 1.190 57.199 56.100 -0.151 0.000 0.960 158 R CB -0.562 29.511 30.300 -0.379 0.000 0.856 158 R HN 0.205 nan 8.270 nan 0.000 0.436 159 K N 1.464 121.797 120.400 -0.112 0.000 2.097 159 K HA -0.169 4.176 4.320 0.043 0.000 0.205 159 K C 1.916 178.466 176.600 -0.084 0.000 1.050 159 K CA 1.337 57.568 56.287 -0.092 0.000 0.938 159 K CB -0.000 32.439 32.500 -0.101 0.000 0.718 159 K HN 0.246 nan 8.250 nan 0.000 0.442 160 Q N -0.580 119.135 119.800 -0.142 0.000 2.050 160 Q HA -0.150 4.216 4.340 0.043 0.000 0.202 160 Q C 2.033 177.920 176.000 -0.189 0.000 0.980 160 Q CA 1.759 57.433 55.803 -0.214 0.000 0.840 160 Q CB -0.196 28.327 28.738 -0.357 0.000 0.898 160 Q HN 0.320 nan 8.270 nan 0.000 0.424 161 F N 0.077 120.014 119.950 -0.022 0.000 2.186 161 F HA -0.119 4.434 4.527 0.044 0.000 0.299 161 F C 2.415 178.248 175.800 0.056 0.000 1.090 161 F CA 0.649 58.670 58.000 0.036 0.000 1.307 161 F CB -0.225 38.843 39.000 0.112 0.000 1.019 161 F HN 0.219 nan 8.300 nan 0.000 0.489 162 A N -0.113 122.822 122.820 0.193 0.000 1.930 162 A HA -0.184 4.162 4.320 0.043 0.000 0.217 162 A C 1.829 179.492 177.584 0.131 0.000 1.175 162 A CA 1.966 54.085 52.037 0.136 0.000 0.627 162 A CB -0.661 18.363 19.000 0.039 0.000 0.815 162 A HN 0.233 nan 8.150 nan 0.000 0.443 163 D N -0.052 120.390 120.400 0.069 0.000 2.178 163 D HA -0.074 4.592 4.640 0.043 0.000 0.202 163 D C 1.793 178.178 176.300 0.142 0.000 0.974 163 D CA 0.847 54.894 54.000 0.079 0.000 0.841 163 D CB -0.294 40.506 40.800 -0.000 0.000 0.953 163 D HN 0.523 nan 8.370 nan 0.000 0.478 164 I N 1.159 121.801 120.570 0.121 0.000 2.163 164 I HA -0.281 3.915 4.170 0.043 0.000 0.243 164 I C 2.448 178.684 176.117 0.199 0.000 1.085 164 I CA 1.150 62.536 61.300 0.145 0.000 1.347 164 I CB -0.173 37.909 38.000 0.137 0.000 1.044 164 I HN -0.068 nan 8.210 nan 0.000 0.408 165 A N -0.103 122.841 122.820 0.208 0.000 1.902 165 A HA -0.292 4.054 4.320 0.043 0.000 0.217 165 A C 2.296 180.029 177.584 0.249 0.000 1.181 165 A CA 1.587 53.752 52.037 0.213 0.000 0.623 165 A CB -1.077 18.044 19.000 0.200 0.000 0.818 165 A HN 0.532 nan 8.150 nan 0.000 0.443 166 Y N 1.189 121.558 120.300 0.116 0.000 2.224 166 Y HA -0.166 4.410 4.550 0.044 0.000 0.289 166 Y C 1.840 177.793 175.900 0.090 0.000 1.146 166 Y CA 2.067 60.222 58.100 0.090 0.000 1.182 166 Y CB -0.022 38.468 38.460 0.050 0.000 0.983 166 Y HN 0.333 nan 8.280 nan 0.000 0.524 167 N N -1.073 117.747 118.700 0.200 0.000 2.412 167 N HA -0.104 4.662 4.740 0.043 0.000 0.184 167 N C -0.432 175.117 175.510 0.066 0.000 1.101 167 N CA 0.146 53.256 53.050 0.099 0.000 0.881 167 N CB -0.362 38.204 38.487 0.131 0.000 0.969 167 N HN 0.307 nan 8.380 nan 0.000 0.459 168 Y N 2.360 122.665 120.300 0.008 0.000 2.497 168 Y HA 0.095 4.670 4.550 0.042 0.000 0.334 168 Y C 0.189 176.072 175.900 -0.029 0.000 1.199 168 Y CA 0.093 58.192 58.100 -0.002 0.000 1.425 168 Y CB 0.454 38.929 38.460 0.024 0.000 1.291 168 Y HN -0.190 nan 8.280 nan 0.000 0.562 169 R N 3.560 123.531 120.500 -0.880 0.000 2.750 169 R HA 0.157 4.523 4.340 0.043 0.000 0.281 169 R C -1.239 174.590 176.300 -0.786 0.000 0.972 169 R CA -1.362 54.392 56.100 -0.577 0.000 0.912 169 R CB 0.872 30.975 30.300 -0.327 0.000 1.187 169 R HN 0.894 nan 8.270 nan 0.000 0.464 170 H N 0.076 118.937 119.070 -0.347 0.000 3.115 170 H HA 0.086 4.668 4.556 0.043 0.000 0.324 170 H C 1.338 176.553 175.328 -0.189 0.000 1.007 170 H CA 2.578 58.523 56.048 -0.172 0.000 1.385 170 H CB 0.310 30.003 29.762 -0.114 0.000 1.351 170 H HN 0.879 nan 8.280 nan 0.000 0.592 171 G N 3.025 111.203 108.800 -1.036 0.000 2.258 171 G HA2 -0.273 3.713 3.960 0.043 0.000 0.233 171 G HA3 -0.273 3.713 3.960 0.043 0.000 0.233 171 G C 0.261 174.980 174.900 -0.301 0.000 1.006 171 G CA 0.280 45.005 45.100 -0.626 0.000 0.620 171 G HN 0.758 nan 8.290 nan 0.000 0.511 172 Q N 1.816 121.419 119.800 -0.327 0.000 2.368 172 Q HA 0.456 4.821 4.340 0.043 0.000 0.237 172 Q C -2.115 173.922 176.000 0.060 0.000 0.987 172 Q CA -1.376 54.319 55.803 -0.180 0.000 0.896 172 Q CB 0.857 29.400 28.738 -0.326 0.000 1.241 172 Q HN 0.319 nan 8.270 nan 0.000 0.485 173 P HA 0.062 nan 4.420 nan 0.000 0.271 173 P C -0.665 176.767 177.300 0.220 0.000 1.216 173 P CA 0.239 63.408 63.100 0.115 0.000 0.776 173 P CB 0.516 32.253 31.700 0.061 0.000 0.881 174 I N 4.314 124.981 120.570 0.162 0.000 2.452 174 I HA 0.109 4.305 4.170 0.043 0.000 0.287 174 I C -1.811 174.359 176.117 0.087 0.000 1.079 174 I CA -2.009 59.349 61.300 0.096 0.000 1.387 174 I CB -0.036 37.930 38.000 -0.057 0.000 1.404 174 I HN 0.141 nan 8.210 nan 0.000 0.522 175 P HA 0.062 nan 4.420 nan 0.000 0.264 175 P C -0.654 176.675 177.300 0.048 0.000 1.183 175 P CA 0.077 63.218 63.100 0.067 0.000 0.763 175 P CB 0.400 32.140 31.700 0.067 0.000 0.807 176 R N 1.466 121.984 120.500 0.029 0.000 2.490 176 R HA 0.489 4.855 4.340 0.043 0.000 0.278 176 R C -0.589 175.698 176.300 -0.022 0.000 1.069 176 R CA -0.692 55.420 56.100 0.021 0.000 1.080 176 R CB 0.681 30.992 30.300 0.018 0.000 1.030 176 R HN 0.234 nan 8.270 nan 0.000 0.491 177 V N 1.799 121.680 119.914 -0.055 0.000 2.656 177 V HA 0.147 4.293 4.120 0.043 0.000 0.307 177 V C -0.238 175.713 176.094 -0.239 0.000 1.051 177 V CA -0.810 61.371 62.300 -0.198 0.000 0.893 177 V CB 1.820 33.468 31.823 -0.292 0.000 0.999 177 V HN 0.735 nan 8.190 nan 0.000 0.426 178 E N 3.269 123.355 120.200 -0.190 0.000 2.129 178 E HA 0.258 4.634 4.350 0.043 0.000 0.283 178 E C -1.303 175.206 176.600 -0.152 0.000 1.080 178 E CA -0.338 56.000 56.400 -0.104 0.000 0.867 178 E CB 0.428 30.094 29.700 -0.057 0.000 1.056 178 E HN 0.582 nan 8.360 nan 0.000 0.404 179 Y N 3.479 123.791 120.300 0.019 0.000 2.336 179 Y HA 0.097 4.672 4.550 0.042 0.000 0.331 179 Y C 0.965 176.885 175.900 0.033 0.000 1.211 179 Y CA -0.166 57.962 58.100 0.047 0.000 1.346 179 Y CB 0.742 39.208 38.460 0.010 0.000 1.271 179 Y HN 0.429 nan 8.280 nan 0.000 0.538 180 M N 1.902 121.623 119.600 0.201 0.000 2.202 180 M HA 0.054 4.560 4.480 0.043 0.000 0.316 180 M C 1.284 177.658 176.300 0.124 0.000 1.138 180 M CA -0.316 55.060 55.300 0.126 0.000 1.151 180 M CB 0.579 33.245 32.600 0.110 0.000 1.422 180 M HN 0.671 nan 8.290 nan 0.000 0.471 181 E N 1.111 121.361 120.200 0.084 0.000 2.118 181 E HA -0.187 4.189 4.350 0.043 0.000 0.195 181 E C 1.654 178.301 176.600 0.078 0.000 0.992 181 E CA 1.695 58.138 56.400 0.071 0.000 0.804 181 E CB -0.168 29.563 29.700 0.051 0.000 0.741 181 E HN 0.609 nan 8.360 nan 0.000 0.458 182 E N 0.848 121.097 120.200 0.081 0.000 2.106 182 E HA -0.137 4.239 4.350 0.043 0.000 0.192 182 E C 1.973 178.633 176.600 0.100 0.000 0.984 182 E CA 0.944 57.388 56.400 0.074 0.000 0.806 182 E CB -0.104 29.631 29.700 0.059 0.000 0.750 182 E HN 0.367 nan 8.360 nan 0.000 0.458 183 E N 0.644 120.931 120.200 0.145 0.000 2.072 183 E HA -0.141 4.235 4.350 0.043 0.000 0.191 183 E C 1.821 178.505 176.600 0.140 0.000 0.985 183 E CA 0.958 57.469 56.400 0.184 0.000 0.801 183 E CB -0.042 29.842 29.700 0.307 0.000 0.750 183 E HN 0.157 nan 8.360 nan 0.000 0.452 184 K N 0.996 121.462 120.400 0.109 0.000 2.147 184 K HA -0.147 4.199 4.320 0.043 0.000 0.205 184 K C 2.129 178.815 176.600 0.143 0.000 1.049 184 K CA 0.897 57.233 56.287 0.083 0.000 0.936 184 K CB -0.026 32.499 32.500 0.041 0.000 0.722 184 K HN -0.035 nan 8.250 nan 0.000 0.446 185 K N 0.824 121.290 120.400 0.109 0.000 2.057 185 K HA -0.116 4.229 4.320 0.043 0.000 0.206 185 K C 1.822 178.483 176.600 0.101 0.000 1.050 185 K CA 1.627 57.970 56.287 0.093 0.000 0.935 185 K CB -0.009 32.528 32.500 0.062 0.000 0.715 185 K HN -0.008 nan 8.250 nan 0.000 0.439 186 T N 1.167 115.788 114.554 0.111 0.000 2.684 186 T HA -0.205 4.171 4.350 0.043 0.000 0.267 186 T C 1.251 176.034 174.700 0.139 0.000 1.036 186 T CA 1.419 63.582 62.100 0.106 0.000 1.148 186 T CB -0.456 68.481 68.868 0.115 0.000 0.863 186 T HN 0.508 nan 8.240 nan 0.000 0.436 187 W N 2.159 123.456 121.300 -0.006 0.000 2.318 187 W HA -0.162 4.522 4.660 0.040 0.000 0.313 187 W C 2.267 178.812 176.519 0.044 0.000 1.221 187 W CA 1.452 58.788 57.345 -0.015 0.000 1.266 187 W CB -1.035 28.353 29.460 -0.119 0.000 1.150 187 W HN 0.348 nan 8.180 nan 0.000 0.496 188 G N 0.427 109.308 108.800 0.135 0.000 2.440 188 G HA2 -0.286 3.700 3.960 0.043 0.000 0.218 188 G HA3 -0.286 3.700 3.960 0.043 0.000 0.218 188 G C 1.482 176.387 174.900 0.009 0.000 1.154 188 G CA 1.833 46.962 45.100 0.049 0.000 0.767 188 G HN 0.325 nan 8.290 nan 0.000 0.552 189 T N 0.787 115.341 114.554 0.000 0.000 2.720 189 T HA -0.121 4.254 4.350 0.043 0.000 0.268 189 T C 2.556 177.204 174.700 -0.086 0.000 1.037 189 T CA 1.324 63.402 62.100 -0.036 0.000 1.144 189 T CB -0.264 68.589 68.868 -0.024 0.000 0.864 189 T HN 0.077 nan 8.240 nan 0.000 0.444 190 V N 0.893 120.745 119.914 -0.103 0.000 2.307 190 V HA -0.102 4.044 4.120 0.043 0.000 0.245 190 V C 1.950 177.926 176.094 -0.197 0.000 1.045 190 V CA 1.608 63.822 62.300 -0.143 0.000 1.024 190 V CB -0.741 31.001 31.823 -0.135 0.000 0.651 190 V HN 0.430 nan 8.190 nan 0.000 0.449 191 F N 0.989 120.660 119.950 -0.465 0.000 2.069 191 F HA -0.183 4.371 4.527 0.044 0.000 0.298 191 F C 2.492 178.170 175.800 -0.203 0.000 1.113 191 F CA 1.862 59.607 58.000 -0.426 0.000 1.214 191 F CB -0.133 38.473 39.000 -0.656 0.000 0.978 191 F HN -0.067 nan 8.300 nan 0.000 0.474 192 K N -0.259 120.166 120.400 0.043 0.000 2.103 192 K HA -0.057 4.288 4.320 0.043 0.000 0.204 192 K C 1.989 178.494 176.600 -0.157 0.000 1.052 192 K CA 1.667 57.947 56.287 -0.011 0.000 0.945 192 K CB -0.747 31.792 32.500 0.065 0.000 0.722 192 K HN 0.309 nan 8.250 nan 0.000 0.443 193 T N 2.237 116.671 114.554 -0.199 0.000 2.777 193 T HA -0.034 4.342 4.350 0.043 0.000 0.266 193 T C 2.082 176.664 174.700 -0.196 0.000 1.040 193 T CA 0.834 62.761 62.100 -0.289 0.000 1.141 193 T CB -0.138 68.473 68.868 -0.428 0.000 0.868 193 T HN 0.075 nan 8.240 nan 0.000 0.444 194 L N 0.663 121.732 121.223 -0.257 0.000 2.056 194 L HA -0.034 4.332 4.340 0.043 0.000 0.207 194 L C 2.702 179.012 176.870 -0.934 0.000 1.078 194 L CA 1.213 55.783 54.840 -0.450 0.000 0.749 194 L CB -0.423 41.376 42.059 -0.434 0.000 0.901 194 L HN 0.194 nan 8.230 nan 0.000 0.433 195 K N 0.285 120.220 120.400 -0.777 0.000 2.152 195 K HA -0.204 4.141 4.320 0.043 0.000 0.206 195 K C 2.231 178.517 176.600 -0.523 0.000 1.048 195 K CA 1.561 57.394 56.287 -0.757 0.000 0.933 195 K CB -0.044 32.127 32.500 -0.547 0.000 0.721 195 K HN 0.360 nan 8.250 nan 0.000 0.447 196 S N 0.169 115.657 115.700 -0.353 0.000 2.465 196 S HA -0.114 4.382 4.470 0.043 0.000 0.241 196 S C 1.634 176.093 174.600 -0.235 0.000 1.000 196 S CA 0.930 59.009 58.200 -0.201 0.000 0.964 196 S CB -0.245 62.905 63.200 -0.082 0.000 0.763 196 S HN 0.357 nan 8.310 nan 0.000 0.512 197 L N -1.445 119.524 121.223 -0.424 0.000 2.556 197 L HA 0.289 4.655 4.340 0.043 0.000 0.226 197 L C 1.839 178.569 176.870 -0.233 0.000 1.089 197 L CA 0.091 54.682 54.840 -0.414 0.000 0.864 197 L CB -0.257 41.384 42.059 -0.697 0.000 1.067 197 L HN 0.172 nan 8.230 nan 0.000 0.477 198 Y N 0.761 120.898 120.300 -0.272 0.000 2.242 198 Y HA -0.192 4.383 4.550 0.042 0.000 0.291 198 Y C 2.610 178.407 175.900 -0.172 0.000 1.137 198 Y CA 0.736 58.646 58.100 -0.316 0.000 1.181 198 Y CB -0.478 37.704 38.460 -0.463 0.000 0.989 198 Y HN 0.096 nan 8.280 nan 0.000 0.527 199 K N 0.116 120.539 120.400 0.038 0.000 2.103 199 K HA -0.183 4.163 4.320 0.043 0.000 0.207 199 K C 1.705 178.319 176.600 0.023 0.000 1.048 199 K CA 2.058 58.363 56.287 0.029 0.000 0.930 199 K CB -0.128 32.383 32.500 0.018 0.000 0.716 199 K HN 0.487 nan 8.250 nan 0.000 0.444 200 T N -3.337 111.241 114.554 0.040 0.000 3.037 200 T HA 0.044 4.420 4.350 0.043 0.000 0.252 200 T C 1.233 175.858 174.700 -0.124 0.000 1.073 200 T CA 0.518 62.604 62.100 -0.023 0.000 1.091 200 T CB -0.094 68.765 68.868 -0.014 0.000 0.935 200 T HN 0.301 nan 8.240 nan 0.000 0.488 201 H N 1.172 120.172 119.070 -0.116 0.000 2.788 201 H HA 0.702 5.284 4.556 0.044 0.000 0.262 201 H C 1.113 176.348 175.328 -0.154 0.000 0.968 201 H CA 0.046 56.006 56.048 -0.147 0.000 1.218 201 H CB 0.220 29.866 29.762 -0.193 0.000 1.443 201 H HN 0.528 nan 8.280 nan 0.000 0.478 202 A N 1.007 123.805 122.820 -0.037 0.000 2.302 202 A HA 0.404 4.749 4.320 0.043 0.000 0.285 202 A C 0.633 178.181 177.584 -0.061 0.000 1.105 202 A CA -0.338 51.599 52.037 -0.166 0.000 0.816 202 A CB -0.054 18.666 19.000 -0.466 0.000 1.067 202 A HN 0.592 nan 8.150 nan 0.000 0.489 203 C N 0.960 120.247 119.300 -0.021 0.000 2.745 203 C HA 0.252 4.737 4.460 0.043 0.000 0.387 203 C C 1.524 176.573 174.990 0.099 0.000 1.312 203 C CA -0.000 59.050 59.018 0.054 0.000 2.204 203 C CB -0.926 26.871 27.740 0.096 0.000 2.686 203 C HN 0.947 nan 8.230 nan 0.000 0.705 204 Y N 1.691 121.994 120.300 0.006 0.000 2.151 204 Y HA -0.163 4.413 4.550 0.044 0.000 0.284 204 Y C 2.230 178.182 175.900 0.085 0.000 1.166 204 Y CA 2.674 60.792 58.100 0.029 0.000 1.163 204 Y CB -0.443 38.006 38.460 -0.018 0.000 0.974 204 Y HN 0.837 nan 8.280 nan 0.000 0.511 205 E N -0.859 119.336 120.200 -0.009 0.000 2.118 205 E HA -0.241 4.134 4.350 0.043 0.000 0.195 205 E C 1.944 178.489 176.600 -0.092 0.000 0.992 205 E CA 1.689 58.046 56.400 -0.071 0.000 0.804 205 E CB -0.701 29.075 29.700 0.127 0.000 0.741 205 E HN 0.740 nan 8.360 nan 0.000 0.458 206 Y N 1.315 121.516 120.300 -0.165 0.000 2.133 206 Y HA -0.204 4.371 4.550 0.042 0.000 0.287 206 Y C 1.824 177.610 175.900 -0.190 0.000 1.134 206 Y CA 1.531 59.504 58.100 -0.212 0.000 1.133 206 Y CB 0.016 38.302 38.460 -0.290 0.000 0.987 206 Y HN 0.022 nan 8.280 nan 0.000 0.502 207 N N -0.713 118.016 118.700 0.049 0.000 2.309 207 N HA -0.206 4.560 4.740 0.043 0.000 0.182 207 N C 1.637 177.092 175.510 -0.092 0.000 1.018 207 N CA 1.517 54.570 53.050 0.004 0.000 0.876 207 N CB -0.575 37.924 38.487 0.020 0.000 0.972 207 N HN 0.574 nan 8.380 nan 0.000 0.434 208 H N 0.426 119.279 119.070 -0.362 0.000 2.353 208 H HA 0.014 4.596 4.556 0.043 0.000 0.300 208 H C 1.856 177.087 175.328 -0.162 0.000 1.090 208 H CA 1.337 57.174 56.048 -0.352 0.000 1.327 208 H CB -0.099 29.271 29.762 -0.653 0.000 1.383 208 H HN 0.060 nan 8.280 nan 0.000 0.508 209 I N -0.618 119.795 120.570 -0.262 0.000 3.030 209 I HA -0.007 4.188 4.170 0.043 0.000 0.270 209 I C 1.666 177.623 176.117 -0.268 0.000 1.211 209 I CA 0.357 61.504 61.300 -0.255 0.000 1.479 209 I CB -0.487 37.438 38.000 -0.125 0.000 1.105 209 I HN 0.277 nan 8.210 nan 0.000 0.447 210 F N 2.725 122.426 119.950 -0.415 0.000 2.126 210 F HA -0.125 4.427 4.527 0.042 0.000 0.299 210 F C -0.627 175.006 175.800 -0.278 0.000 1.096 210 F CA 1.730 59.478 58.000 -0.419 0.000 1.255 210 F CB -1.336 37.468 39.000 -0.327 0.000 0.997 210 F HN 0.128 nan 8.300 nan 0.000 0.479 211 P HA -0.146 nan 4.420 nan 0.000 0.220 211 P C 1.718 178.927 177.300 -0.151 0.000 1.148 211 P CA 1.504 64.569 63.100 -0.059 0.000 0.803 211 P CB -0.128 31.568 31.700 -0.007 0.000 0.782 212 L N -1.789 119.343 121.223 -0.151 0.000 2.179 212 L HA -0.051 4.315 4.340 0.043 0.000 0.208 212 L C 2.425 179.158 176.870 -0.228 0.000 1.096 212 L CA 0.817 55.665 54.840 0.013 0.000 0.779 212 L CB -0.873 41.328 42.059 0.237 0.000 0.922 212 L HN -0.092 nan 8.230 nan 0.000 0.443 213 L N -0.356 120.468 121.223 -0.667 0.000 2.083 213 L HA -0.207 4.158 4.340 0.043 0.000 0.209 213 L C 2.508 178.929 176.870 -0.749 0.000 1.083 213 L CA 1.332 55.496 54.840 -1.127 0.000 0.752 213 L CB -0.497 40.447 42.059 -1.859 0.000 0.899 213 L HN 0.304 nan 8.230 nan 0.000 0.433 214 E N -0.016 119.840 120.200 -0.574 0.000 2.051 214 E HA -0.249 4.127 4.350 0.043 0.000 0.192 214 E C 2.188 178.661 176.600 -0.212 0.000 0.991 214 E CA 1.080 57.301 56.400 -0.298 0.000 0.799 214 E CB -0.024 29.637 29.700 -0.065 0.000 0.748 214 E HN 0.307 nan 8.360 nan 0.000 0.449 215 K N -0.007 120.249 120.400 -0.240 0.000 2.116 215 K HA -0.097 4.249 4.320 0.043 0.000 0.203 215 K C 1.305 177.649 176.600 -0.426 0.000 1.052 215 K CA 1.130 57.210 56.287 -0.345 0.000 0.952 215 K CB 0.166 32.323 32.500 -0.572 0.000 0.729 215 K HN 0.202 nan 8.250 nan 0.000 0.446 216 Y N -1.740 118.521 120.300 -0.066 0.000 2.462 216 Y HA 0.093 4.668 4.550 0.042 0.000 0.253 216 Y C 1.606 177.473 175.900 -0.055 0.000 1.095 216 Y CA -0.372 57.728 58.100 -0.002 0.000 1.283 216 Y CB 0.753 39.298 38.460 0.143 0.000 1.138 216 Y HN 0.048 nan 8.280 nan 0.000 0.522 217 C N -0.238 119.022 119.300 -0.065 0.000 3.243 217 C HA 0.493 4.979 4.460 0.043 0.000 0.286 217 C C 1.653 176.637 174.990 -0.010 0.000 1.373 217 C CA 0.245 59.249 59.018 -0.024 0.000 1.749 217 C CB -0.356 27.339 27.740 -0.076 0.000 2.313 217 C HN 0.776 nan 8.230 nan 0.000 0.644 218 G N 1.172 109.882 108.800 -0.151 0.000 2.176 218 G HA2 -0.265 3.720 3.960 0.043 0.000 0.252 218 G HA3 -0.265 3.720 3.960 0.043 0.000 0.252 218 G C -0.192 174.397 174.900 -0.519 0.000 1.024 218 G CA -0.350 44.539 45.100 -0.351 0.000 0.755 218 G HN 0.419 nan 8.290 nan 0.000 0.507 219 F N 2.864 122.413 119.950 -0.668 0.000 2.512 219 F HA 0.406 4.962 4.527 0.048 0.000 0.350 219 F C 1.154 176.640 175.800 -0.524 0.000 1.212 219 F CA -0.393 57.384 58.000 -0.372 0.000 1.099 219 F CB 0.001 38.875 39.000 -0.209 0.000 1.238 219 F HN 0.252 nan 8.300 nan 0.000 0.600 220 H N 1.011 119.961 119.070 -0.199 0.000 2.985 220 H HA 0.213 4.794 4.556 0.041 0.000 0.360 220 H C 0.644 175.588 175.328 -0.640 0.000 1.221 220 H CA -0.780 55.028 56.048 -0.399 0.000 1.121 220 H CB 1.001 30.686 29.762 -0.127 0.000 1.854 220 H HN 0.296 nan 8.280 nan 0.000 0.551 221 E N 0.399 120.342 120.200 -0.429 0.000 2.209 221 E HA -0.163 4.213 4.350 0.043 0.000 0.196 221 E C 0.452 177.092 176.600 0.067 0.000 0.993 221 E CA 1.654 57.942 56.400 -0.186 0.000 0.819 221 E CB 0.060 29.803 29.700 0.072 0.000 0.745 221 E HN 0.520 nan 8.360 nan 0.000 0.477 222 D N -0.605 119.824 120.400 0.047 0.000 2.462 222 D HA 0.077 4.743 4.640 0.043 0.000 0.221 222 D C -0.550 175.746 176.300 -0.006 0.000 1.173 222 D CA -0.379 53.648 54.000 0.045 0.000 0.831 222 D CB -0.216 40.596 40.800 0.020 0.000 1.001 222 D HN -0.018 nan 8.370 nan 0.000 0.499 223 N N 0.129 118.784 118.700 -0.076 0.000 2.478 223 N HA 0.308 5.074 4.740 0.043 0.000 0.291 223 N C -1.586 173.491 175.510 -0.720 0.000 1.090 223 N CA -0.506 52.400 53.050 -0.241 0.000 0.911 223 N CB 1.622 40.065 38.487 -0.073 0.000 1.546 223 N HN -0.058 nan 8.380 nan 0.000 0.500 224 I N 4.022 124.067 120.570 -0.874 0.000 2.337 224 I HA 0.315 4.511 4.170 0.043 0.000 0.291 224 I C -1.854 173.707 176.117 -0.927 0.000 1.046 224 I CA -1.838 58.606 61.300 -1.427 0.000 1.324 224 I CB 1.026 38.133 38.000 -1.488 0.000 1.409 224 I HN 0.385 nan 8.210 nan 0.000 0.494 225 P HA 0.001 nan 4.420 nan 0.000 0.267 225 P C -0.851 176.258 177.300 -0.318 0.000 1.200 225 P CA -0.213 62.558 63.100 -0.548 0.000 0.772 225 P CB 0.385 31.691 31.700 -0.657 0.000 0.855 226 Q N 1.934 121.660 119.800 -0.123 0.000 2.293 226 Q HA 0.164 4.530 4.340 0.043 0.000 0.251 226 Q C 1.320 177.321 176.000 0.002 0.000 0.930 226 Q CA -0.239 55.558 55.803 -0.010 0.000 0.893 226 Q CB 0.872 29.628 28.738 0.028 0.000 1.215 226 Q HN 0.473 nan 8.270 nan 0.000 0.425 227 L N 1.115 122.353 121.223 0.026 0.000 2.141 227 L HA -0.221 4.145 4.340 0.043 0.000 0.209 227 L C 2.091 178.988 176.870 0.046 0.000 1.094 227 L CA 1.043 55.902 54.840 0.032 0.000 0.763 227 L CB -0.208 41.860 42.059 0.015 0.000 0.908 227 L HN 0.641 nan 8.230 nan 0.000 0.437 228 E N 0.839 121.064 120.200 0.043 0.000 2.085 228 E HA -0.235 4.141 4.350 0.043 0.000 0.194 228 E C 1.691 178.336 176.600 0.074 0.000 0.994 228 E CA 1.670 58.103 56.400 0.054 0.000 0.801 228 E CB -0.050 29.681 29.700 0.052 0.000 0.743 228 E HN 0.364 nan 8.360 nan 0.000 0.453 229 D N -0.443 120.000 120.400 0.072 0.000 2.117 229 D HA -0.122 4.543 4.640 0.043 0.000 0.197 229 D C 2.043 178.428 176.300 0.141 0.000 0.987 229 D CA 1.347 55.405 54.000 0.097 0.000 0.829 229 D CB -0.261 40.583 40.800 0.074 0.000 0.961 229 D HN 0.153 nan 8.370 nan 0.000 0.460 230 V N 0.688 120.680 119.914 0.129 0.000 2.427 230 V HA -0.198 3.948 4.120 0.043 0.000 0.248 230 V C 2.609 178.833 176.094 0.218 0.000 1.051 230 V CA 1.688 64.095 62.300 0.178 0.000 1.048 230 V CB -0.502 31.427 31.823 0.176 0.000 0.666 230 V HN 0.178 nan 8.190 nan 0.000 0.456 231 S N -0.861 114.935 115.700 0.160 0.000 2.356 231 S HA -0.234 4.262 4.470 0.043 0.000 0.223 231 S C 2.084 176.773 174.600 0.148 0.000 1.032 231 S CA 1.457 59.746 58.200 0.148 0.000 1.005 231 S CB -0.209 63.047 63.200 0.094 0.000 0.867 231 S HN 0.593 nan 8.310 nan 0.000 0.449 232 Q N -0.170 119.711 119.800 0.134 0.000 2.124 232 Q HA -0.093 4.273 4.340 0.043 0.000 0.202 232 Q C 1.863 177.934 176.000 0.119 0.000 0.977 232 Q CA 1.254 57.120 55.803 0.106 0.000 0.850 232 Q CB -0.682 28.109 28.738 0.088 0.000 0.901 232 Q HN 0.717 nan 8.270 nan 0.000 0.429 233 F N 1.273 121.241 119.950 0.031 0.000 2.069 233 F HA -0.204 4.350 4.527 0.044 0.000 0.298 233 F C 2.083 177.898 175.800 0.025 0.000 1.113 233 F CA 1.203 59.210 58.000 0.011 0.000 1.214 233 F CB -0.208 38.801 39.000 0.015 0.000 0.978 233 F HN -0.033 nan 8.300 nan 0.000 0.474 234 L N -0.116 121.277 121.223 0.282 0.000 2.083 234 L HA -0.257 4.109 4.340 0.043 0.000 0.209 234 L C 2.478 179.412 176.870 0.107 0.000 1.083 234 L CA 1.442 56.407 54.840 0.208 0.000 0.752 234 L CB -0.814 41.409 42.059 0.273 0.000 0.899 234 L HN 0.282 nan 8.230 nan 0.000 0.433 235 Q N -0.781 119.068 119.800 0.083 0.000 2.124 235 Q HA -0.176 4.189 4.340 0.043 0.000 0.202 235 Q C 2.109 178.099 176.000 -0.016 0.000 0.977 235 Q CA 1.955 57.786 55.803 0.046 0.000 0.850 235 Q CB -0.172 28.590 28.738 0.041 0.000 0.901 235 Q HN 0.445 nan 8.270 nan 0.000 0.429 236 T N -0.235 114.266 114.554 -0.089 0.000 2.962 236 T HA -0.106 4.270 4.350 0.043 0.000 0.270 236 T C 1.842 176.444 174.700 -0.163 0.000 1.088 236 T CA 0.741 62.753 62.100 -0.147 0.000 1.127 236 T CB -0.139 68.585 68.868 -0.239 0.000 0.883 236 T HN 0.371 nan 8.240 nan 0.000 0.493 237 C N 1.395 120.590 119.300 -0.175 0.000 2.518 237 C HA 0.074 4.560 4.460 0.043 0.000 0.279 237 C C 2.596 177.589 174.990 0.005 0.000 1.279 237 C CA 1.238 60.185 59.018 -0.118 0.000 1.703 237 C CB -0.659 27.023 27.740 -0.095 0.000 2.072 237 C HN 0.745 nan 8.230 nan 0.000 0.487 238 T N -4.492 110.105 114.554 0.071 0.000 3.253 238 T HA 0.395 4.771 4.350 0.043 0.000 0.299 238 T C 1.133 175.910 174.700 0.128 0.000 0.927 238 T CA 1.088 63.271 62.100 0.138 0.000 0.926 238 T CB 0.086 69.116 68.868 0.269 0.000 1.183 238 T HN 0.901 nan 8.240 nan 0.000 0.557 239 G N 1.204 110.052 108.800 0.080 0.000 2.184 239 G HA2 -0.260 3.726 3.960 0.043 0.000 0.264 239 G HA3 -0.260 3.726 3.960 0.043 0.000 0.264 239 G C -0.074 174.836 174.900 0.017 0.000 0.975 239 G CA -0.077 45.046 45.100 0.037 0.000 0.642 239 G HN 0.584 nan 8.290 nan 0.000 0.536 240 F N 2.107 122.067 119.950 0.018 0.000 2.518 240 F HA 0.523 5.076 4.527 0.042 0.000 0.359 240 F C 1.422 177.218 175.800 -0.006 0.000 1.118 240 F CA 0.659 58.644 58.000 -0.026 0.000 1.287 240 F CB 0.620 39.581 39.000 -0.065 0.000 1.132 240 F HN 0.442 nan 8.300 nan 0.000 0.587 241 R N 3.964 124.526 120.500 0.104 0.000 2.867 241 R HA 0.766 5.132 4.340 0.043 0.000 0.268 241 R C -1.988 174.385 176.300 0.122 0.000 1.014 241 R CA -1.040 55.126 56.100 0.111 0.000 0.946 241 R CB 1.391 31.728 30.300 0.063 0.000 1.208 241 R HN 0.573 nan 8.270 nan 0.000 0.477 242 L N 1.030 122.309 121.223 0.094 0.000 2.344 242 L HA 0.614 4.980 4.340 0.043 0.000 0.272 242 L C 0.240 177.054 176.870 -0.094 0.000 1.035 242 L CA -1.063 53.805 54.840 0.048 0.000 0.807 242 L CB 1.486 43.592 42.059 0.078 0.000 1.237 242 L HN 0.536 nan 8.230 nan 0.000 0.442 243 R N 2.214 122.593 120.500 -0.202 0.000 2.513 243 R HA 0.410 4.775 4.340 0.043 0.000 0.301 243 R C -2.600 173.524 176.300 -0.294 0.000 0.968 243 R CA -1.737 54.160 56.100 -0.339 0.000 0.872 243 R CB 2.563 32.668 30.300 -0.325 0.000 1.177 243 R HN 0.310 nan 8.270 nan 0.000 0.444 244 P HA 0.052 nan 4.420 nan 0.000 0.271 244 P C -0.841 176.460 177.300 0.002 0.000 1.216 244 P CA -0.087 62.923 63.100 -0.149 0.000 0.771 244 P CB 1.415 33.027 31.700 -0.147 0.000 0.864 245 V N 2.499 122.461 119.914 0.080 0.000 2.876 245 V HA 0.518 4.664 4.120 0.043 0.000 0.312 245 V C 0.996 177.199 176.094 0.183 0.000 1.085 245 V CA -0.308 62.091 62.300 0.165 0.000 0.945 245 V CB 1.881 33.828 31.823 0.205 0.000 1.017 245 V HN 0.616 nan 8.190 nan 0.000 0.428 246 A N 3.788 126.722 122.820 0.189 0.000 1.975 246 A HA 0.708 5.054 4.320 0.043 0.000 0.215 246 A C 1.070 178.757 177.584 0.173 0.000 1.170 246 A CA 1.294 53.443 52.037 0.186 0.000 0.656 246 A CB -0.302 18.795 19.000 0.162 0.000 0.821 246 A HN 1.720 nan 8.150 nan 0.000 0.449 247 G N -1.732 107.160 108.800 0.154 0.000 2.450 247 G HA2 0.411 4.396 3.960 0.043 0.000 0.273 247 G HA3 0.411 4.396 3.960 0.043 0.000 0.273 247 G C -1.441 173.515 174.900 0.093 0.000 1.221 247 G CA -0.207 44.970 45.100 0.128 0.000 0.900 247 G HN 0.631 nan 8.290 nan 0.000 0.483 248 L N 1.386 122.647 121.223 0.064 0.000 2.361 248 L HA 0.625 4.990 4.340 0.043 0.000 0.278 248 L C 0.036 176.910 176.870 0.006 0.000 1.113 248 L CA -0.255 54.603 54.840 0.030 0.000 0.849 248 L CB -0.008 42.072 42.059 0.034 0.000 1.155 248 L HN 0.401 nan 8.230 nan 0.000 0.452 249 L N 3.846 125.052 121.223 -0.028 0.000 2.439 249 L HA 0.449 4.814 4.340 0.043 0.000 0.259 249 L C 0.832 177.666 176.870 -0.060 0.000 1.129 249 L CA -0.660 54.141 54.840 -0.065 0.000 0.803 249 L CB 1.309 43.286 42.059 -0.137 0.000 1.161 249 L HN 0.839 nan 8.230 nan 0.000 0.462 250 S N -0.038 115.618 115.700 -0.075 0.000 2.573 250 S HA 0.013 4.508 4.470 0.043 0.000 0.277 250 S C 1.066 175.645 174.600 -0.036 0.000 1.346 250 S CA -0.406 57.767 58.200 -0.045 0.000 1.034 250 S CB 1.116 64.292 63.200 -0.040 0.000 0.879 250 S HN 0.605 nan 8.310 nan 0.000 0.528 251 S N 1.228 116.930 115.700 0.004 0.000 2.383 251 S HA -0.156 4.339 4.470 0.043 0.000 0.229 251 S C 1.926 176.551 174.600 0.041 0.000 1.030 251 S CA 1.333 59.558 58.200 0.041 0.000 1.002 251 S CB -0.530 62.705 63.200 0.059 0.000 0.829 251 S HN 0.794 nan 8.310 nan 0.000 0.467 252 R N 1.145 121.654 120.500 0.015 0.000 2.073 252 R HA -0.141 4.224 4.340 0.043 0.000 0.234 252 R C 1.369 177.612 176.300 -0.095 0.000 1.134 252 R CA 1.898 58.007 56.100 0.015 0.000 0.952 252 R CB -0.272 30.061 30.300 0.055 0.000 0.850 252 R HN 0.272 nan 8.270 nan 0.000 0.433 253 D N -0.328 119.885 120.400 -0.311 0.000 2.149 253 D HA -0.139 4.527 4.640 0.043 0.000 0.201 253 D C 1.567 177.455 176.300 -0.685 0.000 0.972 253 D CA 0.849 54.262 54.000 -0.979 0.000 0.835 253 D CB -0.317 39.664 40.800 -1.366 0.000 0.966 253 D HN 0.187 nan 8.370 nan 0.000 0.476 254 F N 1.551 121.236 119.950 -0.443 0.000 2.102 254 F HA -0.129 4.424 4.527 0.042 0.000 0.298 254 F C 2.100 177.880 175.800 -0.033 0.000 1.105 254 F CA 1.228 59.083 58.000 -0.241 0.000 1.239 254 F CB -0.315 38.570 39.000 -0.191 0.000 0.991 254 F HN -0.137 nan 8.300 nan 0.000 0.474 255 L N -0.190 121.013 121.223 -0.034 0.000 2.093 255 L HA -0.114 4.252 4.340 0.043 0.000 0.208 255 L C 2.794 179.665 176.870 0.001 0.000 1.085 255 L CA 1.200 56.011 54.840 -0.048 0.000 0.755 255 L CB -1.573 40.520 42.059 0.056 0.000 0.904 255 L HN 0.349 nan 8.230 nan 0.000 0.435 256 G N -0.144 108.703 108.800 0.079 0.000 2.442 256 G HA2 -0.208 3.777 3.960 0.043 0.000 0.219 256 G HA3 -0.208 3.777 3.960 0.043 0.000 0.219 256 G C 1.595 176.703 174.900 0.346 0.000 1.141 256 G CA 0.733 45.978 45.100 0.241 0.000 0.763 256 G HN 0.489 nan 8.290 nan 0.000 0.554 257 G N 0.919 109.931 108.800 0.353 0.000 2.432 257 G HA2 -0.145 3.841 3.960 0.043 0.000 0.219 257 G HA3 -0.145 3.841 3.960 0.043 0.000 0.219 257 G C 1.746 176.722 174.900 0.126 0.000 1.135 257 G CA 0.654 45.945 45.100 0.319 0.000 0.767 257 G HN 0.446 nan 8.290 nan 0.000 0.550 258 L N 0.617 121.857 121.223 0.028 0.000 2.191 258 L HA -0.062 4.303 4.340 0.043 0.000 0.212 258 L C 3.314 180.121 176.870 -0.105 0.000 1.103 258 L CA 0.756 55.604 54.840 0.013 0.000 0.769 258 L CB -0.373 41.736 42.059 0.084 0.000 0.908 258 L HN 0.300 nan 8.230 nan 0.000 0.438 259 A N -0.129 122.629 122.820 -0.105 0.000 2.024 259 A HA -0.161 4.184 4.320 0.043 0.000 0.220 259 A C 1.677 178.781 177.584 -0.799 0.000 1.164 259 A CA 1.419 53.243 52.037 -0.354 0.000 0.643 259 A CB -0.594 18.194 19.000 -0.352 0.000 0.806 259 A HN 0.403 nan 8.150 nan 0.000 0.451 260 F N -1.005 118.571 119.950 -0.623 0.000 2.693 260 F HA 0.287 4.840 4.527 0.043 0.000 0.303 260 F C 0.853 176.183 175.800 -0.783 0.000 1.097 260 F CA -0.117 57.325 58.000 -0.930 0.000 1.330 260 F CB -0.037 38.655 39.000 -0.512 0.000 1.067 260 F HN 0.093 nan 8.300 nan 0.000 0.565 261 R N 0.258 120.337 120.500 -0.700 0.000 3.333 261 R HA -0.142 4.224 4.340 0.043 0.000 0.256 261 R C -1.149 174.525 176.300 -1.042 0.000 1.010 261 R CA 0.124 55.382 56.100 -1.403 0.000 0.680 261 R CB -2.284 27.230 30.300 -1.309 0.000 1.102 261 R HN 0.061 nan 8.270 nan 0.000 0.440 262 V N 1.668 121.316 119.914 -0.444 0.000 2.384 262 V HA 0.391 4.536 4.120 0.043 0.000 0.287 262 V C -0.195 175.902 176.094 0.004 0.000 1.020 262 V CA -0.651 61.543 62.300 -0.178 0.000 0.850 262 V CB 1.466 33.185 31.823 -0.173 0.000 0.987 262 V HN 0.207 nan 8.190 nan 0.000 0.436 263 F N 4.743 124.640 119.950 -0.088 0.000 2.388 263 F HA 0.564 5.116 4.527 0.043 0.000 0.358 263 F C 0.317 176.101 175.800 -0.027 0.000 1.122 263 F CA -0.791 57.163 58.000 -0.077 0.000 1.056 263 F CB 0.554 39.418 39.000 -0.226 0.000 1.155 263 F HN 0.581 nan 8.300 nan 0.000 0.461 264 H N 5.071 123.896 119.070 -0.407 0.000 2.899 264 H HA 0.286 4.867 4.556 0.042 0.000 0.303 264 H C -0.367 174.592 175.328 -0.615 0.000 1.042 264 H CA 0.400 56.273 56.048 -0.291 0.000 1.479 264 H CB 0.562 30.321 29.762 -0.004 0.000 1.493 264 H HN 0.702 nan 8.280 nan 0.000 0.534 265 C N 4.682 123.799 119.300 -0.304 0.000 2.396 265 C HA 0.451 4.937 4.460 0.043 0.000 0.321 265 C C 0.513 175.457 174.990 -0.077 0.000 1.233 265 C CA -0.531 58.336 59.018 -0.252 0.000 1.440 265 C CB -0.363 27.346 27.740 -0.051 0.000 2.110 265 C HN 1.012 nan 8.230 nan 0.000 0.473 266 T N 2.391 116.908 114.554 -0.063 0.000 2.868 266 T HA 0.248 4.623 4.350 0.043 0.000 0.292 266 T C 0.378 174.954 174.700 -0.206 0.000 1.028 266 T CA -0.016 62.005 62.100 -0.133 0.000 1.059 266 T CB 1.335 69.981 68.868 -0.370 0.000 0.991 266 T HN 0.878 nan 8.240 nan 0.000 0.531 267 Q N -0.031 119.615 119.800 -0.257 0.000 2.211 267 Q HA 0.174 4.539 4.340 0.043 0.000 0.242 267 Q C -0.417 175.107 176.000 -0.793 0.000 0.825 267 Q CA -0.535 55.083 55.803 -0.309 0.000 0.951 267 Q CB 0.382 29.081 28.738 -0.064 0.000 1.130 267 Q HN 0.861 nan 8.270 nan 0.000 0.496 268 Y N -0.754 119.065 120.300 -0.803 0.000 2.299 268 Y HA 0.494 5.067 4.550 0.038 0.000 0.335 268 Y C -0.347 175.413 175.900 -0.233 0.000 1.287 268 Y CA -1.165 56.400 58.100 -0.892 0.000 1.424 268 Y CB 0.452 38.689 38.460 -0.372 0.000 1.326 268 Y HN -0.028 nan 8.280 nan 0.000 0.567 269 I N 2.429 123.106 120.570 0.179 0.000 2.693 269 I HA 0.395 4.590 4.170 0.043 0.000 0.303 269 I C -0.083 176.346 176.117 0.521 0.000 1.025 269 I CA -1.558 59.898 61.300 0.260 0.000 1.086 269 I CB 1.396 39.528 38.000 0.221 0.000 1.268 269 I HN 0.955 nan 8.210 nan 0.000 0.440 270 R N 5.218 125.964 120.500 0.410 0.000 2.817 270 R HA 0.020 4.386 4.340 0.043 0.000 0.264 270 R C -0.153 176.361 176.300 0.356 0.000 1.009 270 R CA -0.242 56.102 56.100 0.406 0.000 1.133 270 R CB 0.111 30.542 30.300 0.219 0.000 1.013 270 R HN 0.660 nan 8.270 nan 0.000 0.453 271 H N 0.665 119.765 119.070 0.049 0.000 2.897 271 H HA -0.014 4.561 4.556 0.032 0.000 0.347 271 H C 0.993 176.309 175.328 -0.019 0.000 1.068 271 H CA 1.050 56.960 56.048 -0.229 0.000 1.426 271 H CB 1.201 30.649 29.762 -0.523 0.000 1.410 271 H HN 0.874 nan 8.280 nan 0.000 0.597 272 G N 2.255 110.766 108.800 -0.482 0.000 2.598 272 G HA2 -0.217 3.768 3.960 0.043 0.000 0.215 272 G HA3 -0.217 3.768 3.960 0.043 0.000 0.215 272 G C 1.564 176.412 174.900 -0.087 0.000 1.131 272 G CA 0.544 45.526 45.100 -0.196 0.000 0.785 272 G HN 0.634 nan 8.290 nan 0.000 0.539 273 S N -0.454 115.248 115.700 0.004 0.000 2.453 273 S HA 0.118 4.613 4.470 0.043 0.000 0.231 273 S C 1.138 175.803 174.600 0.108 0.000 1.005 273 S CA 0.609 58.891 58.200 0.137 0.000 0.949 273 S CB 0.216 63.593 63.200 0.295 0.000 0.774 273 S HN 0.093 nan 8.310 nan 0.000 0.510 274 K N 1.596 122.072 120.400 0.126 0.000 2.920 274 K HA 0.287 4.632 4.320 0.043 0.000 0.175 274 K C -2.535 174.140 176.600 0.125 0.000 1.099 274 K CA -1.578 54.783 56.287 0.123 0.000 0.939 274 K CB 1.752 34.354 32.500 0.170 0.000 1.148 274 K HN 0.163 nan 8.250 nan 0.000 0.613 275 P HA -0.098 nan 4.420 nan 0.000 0.220 275 P C 0.912 178.253 177.300 0.068 0.000 1.148 275 P CA 0.890 64.028 63.100 0.064 0.000 0.803 275 P CB 0.262 31.981 31.700 0.031 0.000 0.782 276 M N -2.266 117.382 119.600 0.081 0.000 2.495 276 M HA 0.126 4.632 4.480 0.043 0.000 0.237 276 M C 0.218 176.624 176.300 0.178 0.000 1.131 276 M CA -0.095 55.257 55.300 0.087 0.000 1.032 276 M CB -0.801 31.828 32.600 0.049 0.000 1.513 276 M HN -0.070 nan 8.290 nan 0.000 0.488 277 Y N -0.199 120.127 120.300 0.044 0.000 2.406 277 Y HA 0.533 5.108 4.550 0.041 0.000 0.340 277 Y C -0.915 175.018 175.900 0.055 0.000 0.975 277 Y CA -0.908 57.221 58.100 0.049 0.000 1.056 277 Y CB 1.633 40.107 38.460 0.023 0.000 1.210 277 Y HN -0.074 nan 8.280 nan 0.000 0.448 278 T N 7.858 122.007 114.554 -0.674 0.000 2.971 278 T HA 0.396 4.772 4.350 0.043 0.000 0.304 278 T C -2.540 171.715 174.700 -0.742 0.000 1.038 278 T CA -1.767 59.952 62.100 -0.634 0.000 1.007 278 T CB 1.583 70.361 68.868 -0.151 0.000 1.055 278 T HN 0.584 nan 8.240 nan 0.000 0.451 279 P HA 0.220 nan 4.420 nan 0.000 0.255 279 P C -0.269 177.026 177.300 -0.009 0.000 1.301 279 P CA 0.141 63.119 63.100 -0.204 0.000 0.817 279 P CB -0.004 31.685 31.700 -0.019 0.000 1.259 280 E N -0.951 119.250 120.200 0.002 0.000 2.429 280 E HA 0.466 4.842 4.350 0.043 0.000 0.280 280 E C -3.254 173.386 176.600 0.067 0.000 1.068 280 E CA -2.641 53.820 56.400 0.103 0.000 0.837 280 E CB 0.349 30.186 29.700 0.227 0.000 1.357 280 E HN -0.252 nan 8.360 nan 0.000 0.455 281 P HA 0.095 nan 4.420 nan 0.000 0.268 281 P C -1.057 176.297 177.300 0.090 0.000 1.205 281 P CA 0.381 63.520 63.100 0.065 0.000 0.771 281 P CB 0.501 32.303 31.700 0.170 0.000 0.858 282 D N 1.341 121.769 120.400 0.045 0.000 2.732 282 D HA 0.140 4.805 4.640 0.043 0.000 0.292 282 D C 0.868 177.111 176.300 -0.095 0.000 1.135 282 D CA -0.815 53.052 54.000 -0.221 0.000 1.071 282 D CB 0.561 41.366 40.800 0.009 0.000 1.457 282 D HN 0.221 nan 8.370 nan 0.000 0.547 283 I N 0.221 120.684 120.570 -0.177 0.000 2.361 283 I HA -0.210 3.986 4.170 0.043 0.000 0.251 283 I C 1.810 178.036 176.117 0.181 0.000 1.133 283 I CA 1.055 62.332 61.300 -0.039 0.000 1.413 283 I CB 0.068 37.982 38.000 -0.143 0.000 1.073 283 I HN 0.408 nan 8.210 nan 0.000 0.424 284 C N -0.012 119.431 119.300 0.238 0.000 2.429 284 C HA -0.205 4.281 4.460 0.043 0.000 0.277 284 C C 2.687 177.817 174.990 0.234 0.000 1.262 284 C CA 1.339 60.523 59.018 0.277 0.000 1.733 284 C CB -1.652 26.177 27.740 0.149 0.000 2.010 284 C HN 0.650 nan 8.230 nan 0.000 0.483 285 H N 1.532 120.682 119.070 0.133 0.000 2.321 285 H HA -0.109 4.472 4.556 0.041 0.000 0.300 285 H C 2.177 177.651 175.328 0.243 0.000 1.087 285 H CA 2.028 58.162 56.048 0.143 0.000 1.319 285 H CB -0.136 29.708 29.762 0.136 0.000 1.379 285 H HN 0.406 nan 8.280 nan 0.000 0.501 286 E N 0.537 120.891 120.200 0.256 0.000 2.051 286 E HA -0.143 4.233 4.350 0.043 0.000 0.192 286 E C 2.588 179.356 176.600 0.280 0.000 0.991 286 E CA 1.198 57.806 56.400 0.345 0.000 0.799 286 E CB -0.331 29.607 29.700 0.397 0.000 0.748 286 E HN 0.542 nan 8.360 nan 0.000 0.449 287 L N 0.101 121.488 121.223 0.274 0.000 2.131 287 L HA -0.040 4.326 4.340 0.043 0.000 0.206 287 L C 2.525 179.648 176.870 0.422 0.000 1.087 287 L CA 0.667 55.710 54.840 0.338 0.000 0.767 287 L CB -0.263 41.928 42.059 0.220 0.000 0.917 287 L HN 0.062 nan 8.230 nan 0.000 0.441 288 L N -1.170 120.253 121.223 0.333 0.000 2.416 288 L HA 0.104 4.470 4.340 0.043 0.000 0.216 288 L C 2.370 179.361 176.870 0.201 0.000 1.098 288 L CA 0.693 55.750 54.840 0.362 0.000 0.840 288 L CB -0.454 41.776 42.059 0.286 0.000 0.981 288 L HN 0.216 nan 8.230 nan 0.000 0.462 289 G N -1.692 107.101 108.800 -0.012 0.000 2.570 289 G HA2 -0.082 3.903 3.960 0.043 0.000 0.209 289 G HA3 -0.082 3.903 3.960 0.043 0.000 0.209 289 G C 1.405 176.063 174.900 -0.404 0.000 1.168 289 G CA -0.021 44.917 45.100 -0.271 0.000 0.831 289 G HN 0.217 nan 8.290 nan 0.000 0.564 290 H N -0.236 118.650 119.070 -0.307 0.000 2.388 290 H HA 0.134 4.715 4.556 0.042 0.000 0.304 290 H C 2.883 177.946 175.328 -0.441 0.000 1.049 290 H CA 0.862 56.628 56.048 -0.470 0.000 1.371 290 H CB -0.026 29.462 29.762 -0.458 0.000 1.436 290 H HN 0.087 nan 8.280 nan 0.000 0.544 291 V N 1.854 121.773 119.914 0.009 0.000 2.324 291 V HA -0.187 3.958 4.120 0.043 0.000 0.250 291 V C -0.642 175.384 176.094 -0.113 0.000 1.060 291 V CA 2.023 64.366 62.300 0.072 0.000 1.042 291 V CB -1.236 30.708 31.823 0.201 0.000 0.650 291 V HN 0.324 nan 8.190 nan 0.000 0.450 292 P HA -0.115 nan 4.420 nan 0.000 0.218 292 P C 1.830 178.894 177.300 -0.393 0.000 1.148 292 P CA 1.137 63.975 63.100 -0.437 0.000 0.822 292 P CB -0.000 31.135 31.700 -0.941 0.000 0.784 293 L N -2.511 118.378 121.223 -0.556 0.000 2.179 293 L HA -0.011 4.354 4.340 0.043 0.000 0.208 293 L C 1.875 178.374 176.870 -0.617 0.000 1.096 293 L CA 1.532 55.861 54.840 -0.851 0.000 0.779 293 L CB -1.405 39.646 42.059 -1.680 0.000 0.922 293 L HN -0.011 nan 8.230 nan 0.000 0.443 294 F N 0.168 119.896 119.950 -0.371 0.000 2.641 294 F HA -0.060 4.492 4.527 0.042 0.000 0.298 294 F C 2.470 178.211 175.800 -0.098 0.000 1.146 294 F CA 0.422 58.244 58.000 -0.297 0.000 1.464 294 F CB -0.823 37.818 39.000 -0.598 0.000 1.101 294 F HN 0.019 nan 8.300 nan 0.000 0.585 295 S N -1.460 114.293 115.700 0.087 0.000 2.561 295 S HA -0.088 4.408 4.470 0.043 0.000 0.225 295 S C 0.440 175.106 174.600 0.110 0.000 0.977 295 S CA 0.156 58.426 58.200 0.118 0.000 0.926 295 S CB -0.398 62.879 63.200 0.129 0.000 0.769 295 S HN 0.300 nan 8.310 nan 0.000 0.533 296 D N 0.697 121.163 120.400 0.110 0.000 2.232 296 D HA 0.276 4.941 4.640 0.043 0.000 0.242 296 D C 1.023 177.445 176.300 0.203 0.000 1.093 296 D CA -0.556 53.532 54.000 0.146 0.000 0.845 296 D CB 0.832 41.728 40.800 0.159 0.000 1.124 296 D HN -0.114 nan 8.370 nan 0.000 0.467 297 R N 2.177 122.778 120.500 0.170 0.000 2.080 297 R HA -0.185 4.181 4.340 0.043 0.000 0.236 297 R C 1.867 178.288 176.300 0.201 0.000 1.137 297 R CA 2.153 58.355 56.100 0.171 0.000 0.943 297 R CB -0.219 30.153 30.300 0.119 0.000 0.846 297 R HN 0.607 nan 8.270 nan 0.000 0.431 298 S N -0.360 115.472 115.700 0.220 0.000 2.382 298 S HA -0.181 4.315 4.470 0.043 0.000 0.228 298 S C 1.891 176.656 174.600 0.274 0.000 1.027 298 S CA 1.079 59.428 58.200 0.248 0.000 0.991 298 S CB -0.663 62.702 63.200 0.276 0.000 0.823 298 S HN 0.444 nan 8.310 nan 0.000 0.469 299 F N 2.951 122.946 119.950 0.075 0.000 2.134 299 F HA 0.103 4.656 4.527 0.043 0.000 0.299 299 F C 2.589 178.420 175.800 0.051 0.000 1.097 299 F CA 0.822 58.711 58.000 -0.185 0.000 1.264 299 F CB -0.861 37.834 39.000 -0.508 0.000 1.001 299 F HN 0.291 nan 8.300 nan 0.000 0.479 300 A N -0.035 122.950 122.820 0.276 0.000 1.908 300 A HA -0.273 4.073 4.320 0.043 0.000 0.218 300 A C 2.115 179.856 177.584 0.260 0.000 1.181 300 A CA 2.019 54.289 52.037 0.387 0.000 0.627 300 A CB -0.931 18.377 19.000 0.512 0.000 0.818 300 A HN 0.590 nan 8.150 nan 0.000 0.445 301 Q N -1.840 118.067 119.800 0.180 0.000 2.084 301 Q HA -0.164 4.201 4.340 0.043 0.000 0.202 301 Q C 1.939 177.991 176.000 0.087 0.000 0.978 301 Q CA 1.655 57.534 55.803 0.127 0.000 0.844 301 Q CB -0.351 28.465 28.738 0.130 0.000 0.898 301 Q HN 0.774 nan 8.270 nan 0.000 0.426 302 F N 1.579 121.476 119.950 -0.089 0.000 2.075 302 F HA -0.238 4.314 4.527 0.043 0.000 0.297 302 F C 2.403 178.097 175.800 -0.178 0.000 1.113 302 F CA 1.795 59.703 58.000 -0.153 0.000 1.218 302 F CB -0.740 38.104 39.000 -0.259 0.000 0.984 302 F HN 0.051 nan 8.300 nan 0.000 0.472 303 S N -0.208 115.063 115.700 -0.715 0.000 2.382 303 S HA -0.295 4.200 4.470 0.043 0.000 0.228 303 S C 2.112 176.607 174.600 -0.175 0.000 1.027 303 S CA 1.214 59.056 58.200 -0.597 0.000 0.991 303 S CB -1.100 61.907 63.200 -0.322 0.000 0.823 303 S HN 0.736 nan 8.310 nan 0.000 0.469 304 Q N 0.889 120.672 119.800 -0.027 0.000 2.170 304 Q HA -0.183 4.182 4.340 0.043 0.000 0.203 304 Q C 2.124 178.079 176.000 -0.076 0.000 0.976 304 Q CA 1.681 57.467 55.803 -0.029 0.000 0.858 304 Q CB -0.205 28.514 28.738 -0.032 0.000 0.907 304 Q HN 0.635 nan 8.270 nan 0.000 0.433 305 E N 0.569 120.721 120.200 -0.081 0.000 2.110 305 E HA -0.156 4.219 4.350 0.043 0.000 0.193 305 E C 1.714 178.290 176.600 -0.040 0.000 0.988 305 E CA 1.343 57.719 56.400 -0.040 0.000 0.804 305 E CB -0.204 29.506 29.700 0.017 0.000 0.745 305 E HN 0.507 nan 8.360 nan 0.000 0.458 306 I N -0.292 120.215 120.570 -0.106 0.000 2.226 306 I HA -0.196 4.000 4.170 0.043 0.000 0.245 306 I C 2.378 178.506 176.117 0.018 0.000 1.100 306 I CA 1.209 62.495 61.300 -0.023 0.000 1.374 306 I CB -0.727 37.253 38.000 -0.035 0.000 1.057 306 I HN 0.244 nan 8.210 nan 0.000 0.413 307 G N 1.317 110.112 108.800 -0.008 0.000 2.446 307 G HA2 -0.203 3.783 3.960 0.043 0.000 0.217 307 G HA3 -0.203 3.783 3.960 0.043 0.000 0.217 307 G C 1.729 176.604 174.900 -0.042 0.000 1.168 307 G CA 0.580 45.674 45.100 -0.010 0.000 0.771 307 G HN 0.262 nan 8.290 nan 0.000 0.551 308 L N 0.777 121.955 121.223 -0.074 0.000 2.083 308 L HA -0.052 4.313 4.340 0.043 0.000 0.209 308 L C 3.385 180.215 176.870 -0.068 0.000 1.083 308 L CA 1.005 55.788 54.840 -0.095 0.000 0.752 308 L CB -0.362 41.648 42.059 -0.081 0.000 0.899 308 L HN 0.296 nan 8.230 nan 0.000 0.433 309 A N -0.142 122.669 122.820 -0.015 0.000 2.019 309 A HA -0.217 4.128 4.320 0.043 0.000 0.219 309 A C 2.506 180.095 177.584 0.008 0.000 1.164 309 A CA 1.912 53.957 52.037 0.014 0.000 0.644 309 A CB -0.616 18.450 19.000 0.109 0.000 0.805 309 A HN 0.531 nan 8.150 nan 0.000 0.449 310 S N -0.518 115.193 115.700 0.018 0.000 2.461 310 S HA 0.140 4.636 4.470 0.043 0.000 0.228 310 S C 0.673 175.256 174.600 -0.029 0.000 1.005 310 S CA -0.123 58.098 58.200 0.036 0.000 0.942 310 S CB -0.671 62.567 63.200 0.064 0.000 0.776 310 S HN 0.383 nan 8.310 nan 0.000 0.514 311 L N 2.415 123.551 121.223 -0.144 0.000 2.500 311 L HA 0.357 4.723 4.340 0.043 0.000 0.272 311 L C 1.599 178.210 176.870 -0.432 0.000 1.149 311 L CA 0.484 55.090 54.840 -0.389 0.000 0.897 311 L CB -0.235 41.412 42.059 -0.687 0.000 1.178 311 L HN 0.535 nan 8.230 nan 0.000 0.473 312 G N 2.497 111.202 108.800 -0.158 0.000 2.168 312 G HA2 -0.297 3.689 3.960 0.043 0.000 0.263 312 G HA3 -0.297 3.689 3.960 0.043 0.000 0.263 312 G C 0.476 175.472 174.900 0.160 0.000 0.977 312 G CA 0.164 45.395 45.100 0.217 0.000 0.659 312 G HN 0.931 nan 8.290 nan 0.000 0.533 313 A N 0.485 123.342 122.820 0.062 0.000 2.407 313 A HA 0.661 5.007 4.320 0.043 0.000 0.248 313 A C -1.216 176.442 177.584 0.124 0.000 1.082 313 A CA -0.619 51.447 52.037 0.048 0.000 0.785 313 A CB 0.321 19.365 19.000 0.073 0.000 1.020 313 A HN 0.216 nan 8.150 nan 0.000 0.489 314 P HA 0.064 nan 4.420 nan 0.000 0.269 314 P C 0.089 177.519 177.300 0.216 0.000 1.215 314 P CA -0.215 62.998 63.100 0.189 0.000 0.780 314 P CB 0.496 32.332 31.700 0.226 0.000 0.898 315 D N 1.151 121.648 120.400 0.162 0.000 2.158 315 D HA -0.220 4.446 4.640 0.043 0.000 0.197 315 D C 1.606 177.978 176.300 0.120 0.000 0.995 315 D CA 1.428 55.507 54.000 0.131 0.000 0.846 315 D CB -0.230 40.629 40.800 0.098 0.000 0.941 315 D HN 0.646 nan 8.370 nan 0.000 0.456 316 E N -0.360 119.907 120.200 0.112 0.000 2.085 316 E HA -0.227 4.148 4.350 0.043 0.000 0.194 316 E C 1.738 178.291 176.600 -0.078 0.000 0.994 316 E CA 1.005 57.402 56.400 -0.006 0.000 0.801 316 E CB -0.198 29.467 29.700 -0.058 0.000 0.743 316 E HN 0.370 nan 8.360 nan 0.000 0.453 317 Y N 0.271 120.629 120.300 0.097 0.000 2.395 317 Y HA -0.037 4.539 4.550 0.043 0.000 0.293 317 Y C 2.261 178.260 175.900 0.164 0.000 1.123 317 Y CA 0.347 58.530 58.100 0.140 0.000 1.227 317 Y CB 0.101 38.609 38.460 0.081 0.000 1.012 317 Y HN 0.127 nan 8.280 nan 0.000 0.552 318 I N 0.297 121.014 120.570 0.244 0.000 2.208 318 I HA -0.275 3.921 4.170 0.043 0.000 0.245 318 I C 2.470 178.685 176.117 0.162 0.000 1.097 318 I CA 1.575 62.987 61.300 0.186 0.000 1.363 318 I CB -0.897 37.189 38.000 0.143 0.000 1.051 318 I HN 0.344 nan 8.210 nan 0.000 0.413 319 E N 1.624 121.898 120.200 0.124 0.000 2.106 319 E HA -0.216 4.159 4.350 0.043 0.000 0.192 319 E C 2.077 178.759 176.600 0.137 0.000 0.984 319 E CA 1.218 57.682 56.400 0.107 0.000 0.806 319 E CB 0.134 29.868 29.700 0.057 0.000 0.750 319 E HN 0.464 nan 8.360 nan 0.000 0.458 320 K N 0.124 120.607 120.400 0.137 0.000 2.057 320 K HA -0.064 4.282 4.320 0.043 0.000 0.206 320 K C 2.400 179.104 176.600 0.173 0.000 1.050 320 K CA 0.995 57.380 56.287 0.162 0.000 0.935 320 K CB -0.091 32.552 32.500 0.238 0.000 0.715 320 K HN 0.134 nan 8.250 nan 0.000 0.439 321 L N 0.439 121.806 121.223 0.239 0.000 2.093 321 L HA -0.145 4.221 4.340 0.043 0.000 0.208 321 L C 2.540 179.556 176.870 0.244 0.000 1.085 321 L CA 0.968 55.939 54.840 0.219 0.000 0.755 321 L CB -0.533 41.674 42.059 0.247 0.000 0.904 321 L HN 0.198 nan 8.230 nan 0.000 0.435 322 A N -0.488 122.473 122.820 0.234 0.000 1.972 322 A HA -0.195 4.151 4.320 0.043 0.000 0.219 322 A C 2.360 180.169 177.584 0.376 0.000 1.169 322 A CA 2.321 54.521 52.037 0.273 0.000 0.635 322 A CB -0.789 18.331 19.000 0.200 0.000 0.810 322 A HN 0.385 nan 8.150 nan 0.000 0.446 323 T N 0.095 114.848 114.554 0.333 0.000 2.812 323 T HA -0.020 4.355 4.350 0.043 0.000 0.264 323 T C 1.783 176.734 174.700 0.419 0.000 1.042 323 T CA 1.316 63.660 62.100 0.406 0.000 1.140 323 T CB -0.364 68.741 68.868 0.395 0.000 0.870 323 T HN 0.423 nan 8.240 nan 0.000 0.445 324 I N 0.199 120.940 120.570 0.284 0.000 2.208 324 I HA -0.227 3.969 4.170 0.043 0.000 0.245 324 I C 2.214 178.538 176.117 0.344 0.000 1.097 324 I CA 1.582 63.025 61.300 0.239 0.000 1.363 324 I CB -0.394 37.636 38.000 0.049 0.000 1.051 324 I HN 0.245 nan 8.210 nan 0.000 0.413 325 Y N 0.818 121.260 120.300 0.238 0.000 2.128 325 Y HA -0.340 4.235 4.550 0.042 0.000 0.284 325 Y C 2.485 178.536 175.900 0.251 0.000 1.154 325 Y CA 1.875 60.127 58.100 0.253 0.000 1.149 325 Y CB -0.454 38.172 38.460 0.276 0.000 0.976 325 Y HN 0.293 nan 8.280 nan 0.000 0.505 326 W N 0.314 121.731 121.300 0.195 0.000 2.318 326 W HA -0.314 4.371 4.660 0.041 0.000 0.313 326 W C 0.970 177.379 176.519 -0.184 0.000 1.221 326 W CA 1.913 59.176 57.345 -0.137 0.000 1.266 326 W CB -0.768 28.247 29.460 -0.742 0.000 1.150 326 W HN 0.187 nan 8.180 nan 0.000 0.496 327 F N 0.909 120.981 119.950 0.203 0.000 2.797 327 F HA -0.022 4.532 4.527 0.044 0.000 0.302 327 F C 2.072 177.949 175.800 0.129 0.000 1.130 327 F CA 1.544 59.657 58.000 0.187 0.000 1.387 327 F CB -0.471 38.707 39.000 0.297 0.000 1.107 327 F HN -0.170 nan 8.300 nan 0.000 0.577 328 T N -5.291 109.380 114.554 0.196 0.000 3.426 328 T HA 0.078 4.454 4.350 0.043 0.000 0.195 328 T C 1.763 176.456 174.700 -0.011 0.000 0.963 328 T CA 0.586 62.835 62.100 0.248 0.000 1.154 328 T CB -0.685 68.534 68.868 0.584 0.000 1.377 328 T HN -0.195 nan 8.240 nan 0.000 0.342 329 V N 2.242 122.137 119.914 -0.031 0.000 2.392 329 V HA -0.115 4.030 4.120 0.043 0.000 0.249 329 V C 2.751 178.566 176.094 -0.464 0.000 1.059 329 V CA 2.542 64.724 62.300 -0.196 0.000 1.051 329 V CB -0.853 30.604 31.823 -0.610 0.000 0.658 329 V HN 0.552 nan 8.190 nan 0.000 0.455 330 E N -1.082 118.773 120.200 -0.574 0.000 2.102 330 E HA 0.066 4.441 4.350 0.043 0.000 0.190 330 E C 1.079 177.014 176.600 -1.108 0.000 0.971 330 E CA 0.755 56.731 56.400 -0.707 0.000 0.821 330 E CB 0.184 29.563 29.700 -0.535 0.000 0.777 330 E HN 0.605 nan 8.360 nan 0.000 0.460 331 F N -0.529 119.038 119.950 -0.639 0.000 2.810 331 F HA 0.408 4.960 4.527 0.042 0.000 0.353 331 F C 0.520 176.155 175.800 -0.275 0.000 1.227 331 F CA -0.463 57.260 58.000 -0.461 0.000 1.210 331 F CB 1.215 39.895 39.000 -0.533 0.000 1.039 331 F HN -0.056 nan 8.300 nan 0.000 0.509 332 G N 1.327 109.838 108.800 -0.482 0.000 2.467 332 G HA2 0.553 4.539 3.960 0.043 0.000 0.257 332 G HA3 0.553 4.539 3.960 0.043 0.000 0.257 332 G C -0.606 173.962 174.900 -0.553 0.000 1.227 332 G CA -0.243 44.514 45.100 -0.571 0.000 0.835 332 G HN 0.136 nan 8.290 nan 0.000 0.556 333 L N 0.351 121.541 121.223 -0.055 0.000 2.330 333 L HA 0.627 4.993 4.340 0.043 0.000 0.271 333 L C 0.197 177.268 176.870 0.335 0.000 1.013 333 L CA -0.970 53.909 54.840 0.065 0.000 0.816 333 L CB 2.075 44.105 42.059 -0.048 0.000 1.287 333 L HN 0.750 nan 8.230 nan 0.000 0.435 334 C N -0.840 118.602 119.300 0.236 0.000 2.898 334 C HA 0.556 5.042 4.460 0.043 0.000 0.304 334 C C -0.304 174.656 174.990 -0.050 0.000 1.237 334 C CA -1.505 57.548 59.018 0.059 0.000 1.529 334 C CB 1.403 29.036 27.740 -0.178 0.000 2.021 334 C HN 0.774 nan 8.230 nan 0.000 0.474 335 K N 1.092 121.435 120.400 -0.095 0.000 2.355 335 K HA 0.316 4.662 4.320 0.043 0.000 0.270 335 K C -0.355 176.158 176.600 -0.144 0.000 1.003 335 K CA 0.438 56.662 56.287 -0.105 0.000 0.957 335 K CB 0.506 32.948 32.500 -0.097 0.000 0.939 335 K HN 0.813 nan 8.250 nan 0.000 0.482 336 Q N 1.368 121.098 119.800 -0.116 0.000 2.444 336 Q HA 0.230 4.596 4.340 0.043 0.000 0.251 336 Q C 0.012 175.948 176.000 -0.106 0.000 0.939 336 Q CA 0.026 55.756 55.803 -0.122 0.000 0.740 336 Q CB 1.172 29.852 28.738 -0.096 0.000 1.308 336 Q HN 0.864 nan 8.270 nan 0.000 0.461 337 G N 3.643 112.376 108.800 -0.113 0.000 2.622 337 G HA2 -0.360 3.626 3.960 0.043 0.000 0.307 337 G HA3 -0.360 3.626 3.960 0.043 0.000 0.307 337 G C 0.156 175.008 174.900 -0.081 0.000 1.226 337 G CA 0.566 45.608 45.100 -0.095 0.000 0.997 337 G HN 0.707 nan 8.290 nan 0.000 0.551 338 D N 0.814 121.170 120.400 -0.072 0.000 2.328 338 D HA 0.429 5.095 4.640 0.043 0.000 0.221 338 D C 1.105 177.365 176.300 -0.067 0.000 1.072 338 D CA 1.016 54.978 54.000 -0.064 0.000 0.850 338 D CB 0.600 41.367 40.800 -0.056 0.000 0.922 338 D HN 0.371 nan 8.370 nan 0.000 0.516 339 S N -0.602 115.053 115.700 -0.074 0.000 2.748 339 S HA 0.703 5.198 4.470 0.043 0.000 0.299 339 S C -0.578 173.974 174.600 -0.081 0.000 1.119 339 S CA -0.649 57.503 58.200 -0.080 0.000 0.997 339 S CB 0.920 64.070 63.200 -0.084 0.000 1.223 339 S HN -0.067 nan 8.310 nan 0.000 0.541 340 I N 1.587 122.104 120.570 -0.089 0.000 2.619 340 I HA 0.510 4.706 4.170 0.043 0.000 0.292 340 I C -0.785 175.273 176.117 -0.099 0.000 1.100 340 I CA -0.849 60.401 61.300 -0.085 0.000 1.043 340 I CB 2.046 39.996 38.000 -0.082 0.000 1.239 340 I HN 0.420 nan 8.210 nan 0.000 0.420 341 K N 3.343 123.699 120.400 -0.074 0.000 2.444 341 K HA 0.772 5.118 4.320 0.043 0.000 0.252 341 K C -0.927 175.644 176.600 -0.049 0.000 0.993 341 K CA -0.828 55.416 56.287 -0.072 0.000 0.847 341 K CB 2.466 34.940 32.500 -0.045 0.000 1.340 341 K HN 0.648 nan 8.250 nan 0.000 0.446 342 A N 1.005 123.772 122.820 -0.089 0.000 2.327 342 A HA 0.470 4.816 4.320 0.043 0.000 0.283 342 A C -0.118 177.441 177.584 -0.043 0.000 1.127 342 A CA -0.119 51.838 52.037 -0.133 0.000 0.810 342 A CB -0.119 18.746 19.000 -0.224 0.000 1.066 342 A HN 0.855 nan 8.150 nan 0.000 0.492 343 Y N 0.624 120.844 120.300 -0.133 0.000 2.476 343 Y HA 0.471 5.047 4.550 0.043 0.000 0.261 343 Y C 0.876 176.620 175.900 -0.262 0.000 1.077 343 Y CA -0.318 57.702 58.100 -0.133 0.000 1.240 343 Y CB -0.456 38.072 38.460 0.115 0.000 1.317 343 Y HN 0.646 nan 8.280 nan 0.000 0.540 344 G N 1.323 109.669 108.800 -0.758 0.000 2.398 344 G HA2 0.347 4.332 3.960 0.043 0.000 0.246 344 G HA3 0.347 4.332 3.960 0.043 0.000 0.246 344 G C 0.885 175.369 174.900 -0.694 0.000 1.289 344 G CA 0.110 44.752 45.100 -0.762 0.000 0.869 344 G HN 0.618 nan 8.290 nan 0.000 0.543 345 A N 2.412 124.775 122.820 -0.762 0.000 1.933 345 A HA 0.038 4.384 4.320 0.043 0.000 0.218 345 A C 2.602 179.815 177.584 -0.618 0.000 1.175 345 A CA 2.158 53.700 52.037 -0.825 0.000 0.628 345 A CB -0.667 17.397 19.000 -1.561 0.000 0.814 345 A HN 0.973 nan 8.150 nan 0.000 0.444 346 G N -0.353 107.960 108.800 -0.812 0.000 2.422 346 G HA2 -0.099 3.886 3.960 0.043 0.000 0.218 346 G HA3 -0.099 3.886 3.960 0.043 0.000 0.218 346 G C 1.528 176.051 174.900 -0.628 0.000 1.140 346 G CA 0.973 45.562 45.100 -0.852 0.000 0.775 346 G HN 0.440 nan 8.290 nan 0.000 0.545 347 L N -0.292 120.513 121.223 -0.698 0.000 2.044 347 L HA 0.107 4.472 4.340 0.043 0.000 0.205 347 L C 2.728 179.440 176.870 -0.265 0.000 1.075 347 L CA 0.488 55.123 54.840 -0.342 0.000 0.747 347 L CB -0.342 41.505 42.059 -0.353 0.000 0.903 347 L HN 0.139 nan 8.230 nan 0.000 0.435 348 L N -0.402 120.633 121.223 -0.313 0.000 2.362 348 L HA -0.103 4.263 4.340 0.043 0.000 0.219 348 L C 2.052 178.884 176.870 -0.063 0.000 1.134 348 L CA 0.942 55.649 54.840 -0.221 0.000 0.807 348 L CB -0.309 41.518 42.059 -0.388 0.000 0.927 348 L HN 0.341 nan 8.230 nan 0.000 0.447 349 S N -3.382 112.274 115.700 -0.073 0.000 2.568 349 S HA 0.122 4.617 4.470 0.043 0.000 0.232 349 S C 0.595 175.224 174.600 0.049 0.000 0.975 349 S CA -0.502 57.720 58.200 0.037 0.000 0.949 349 S CB 0.445 63.728 63.200 0.138 0.000 0.829 349 S HN 0.131 nan 8.310 nan 0.000 0.479 350 S N 0.807 116.509 115.700 0.004 0.000 2.669 350 S HA 0.471 4.967 4.470 0.043 0.000 0.315 350 S C 0.195 174.797 174.600 0.004 0.000 1.106 350 S CA -0.845 57.385 58.200 0.050 0.000 1.107 350 S CB 0.038 63.283 63.200 0.076 0.000 0.990 350 S HN 0.350 nan 8.310 nan 0.000 0.471 351 F N 5.166 125.065 119.950 -0.084 0.000 2.065 351 F HA 0.022 4.575 4.527 0.044 0.000 0.298 351 F C 2.029 177.760 175.800 -0.115 0.000 1.112 351 F CA 2.538 60.453 58.000 -0.141 0.000 1.212 351 F CB -0.651 38.281 39.000 -0.114 0.000 0.975 351 F HN 0.673 nan 8.300 nan 0.000 0.476 352 G N -0.951 107.888 108.800 0.064 0.000 2.404 352 G HA2 -0.277 3.709 3.960 0.043 0.000 0.215 352 G HA3 -0.277 3.709 3.960 0.043 0.000 0.215 352 G C 1.538 176.238 174.900 -0.334 0.000 1.174 352 G CA 0.770 45.887 45.100 0.028 0.000 0.780 352 G HN 0.472 nan 8.290 nan 0.000 0.537 353 E N -0.505 119.400 120.200 -0.491 0.000 2.216 353 E HA -0.008 4.367 4.350 0.043 0.000 0.192 353 E C 2.325 178.720 176.600 -0.342 0.000 0.988 353 E CA 0.106 56.030 56.400 -0.793 0.000 0.834 353 E CB -0.090 29.309 29.700 -0.500 0.000 0.772 353 E HN 0.288 nan 8.360 nan 0.000 0.479 354 L N 1.180 122.216 121.223 -0.310 0.000 2.083 354 L HA -0.200 4.165 4.340 0.043 0.000 0.209 354 L C 1.959 178.652 176.870 -0.295 0.000 1.083 354 L CA 1.772 56.429 54.840 -0.305 0.000 0.752 354 L CB -0.284 41.556 42.059 -0.364 0.000 0.899 354 L HN 0.139 nan 8.230 nan 0.000 0.433 355 Q N -1.945 117.614 119.800 -0.401 0.000 2.079 355 Q HA -0.245 4.120 4.340 0.043 0.000 0.200 355 Q C 2.162 178.121 176.000 -0.068 0.000 0.974 355 Q CA 1.940 57.584 55.803 -0.264 0.000 0.840 355 Q CB -0.473 28.050 28.738 -0.359 0.000 0.898 355 Q HN 0.669 nan 8.270 nan 0.000 0.430 356 Y N 1.093 121.253 120.300 -0.234 0.000 2.224 356 Y HA -0.277 4.299 4.550 0.043 0.000 0.289 356 Y C 2.426 178.277 175.900 -0.082 0.000 1.146 356 Y CA 1.460 59.480 58.100 -0.133 0.000 1.182 356 Y CB -0.499 37.822 38.460 -0.233 0.000 0.983 356 Y HN 0.384 nan 8.280 nan 0.000 0.524 357 C N -0.122 119.075 119.300 -0.173 0.000 2.432 357 C HA 0.026 4.512 4.460 0.043 0.000 0.282 357 C C 1.823 176.596 174.990 -0.362 0.000 1.388 357 C CA 0.420 59.212 59.018 -0.376 0.000 1.777 357 C CB -1.674 25.696 27.740 -0.616 0.000 1.882 357 C HN 0.576 nan 8.230 nan 0.000 0.520 358 L N 2.110 123.191 121.223 -0.237 0.000 2.818 358 L HA 0.216 4.581 4.340 0.043 0.000 0.243 358 L C 1.225 177.993 176.870 -0.170 0.000 1.185 358 L CA 0.051 54.771 54.840 -0.200 0.000 0.988 358 L CB -0.253 41.688 42.059 -0.197 0.000 1.292 358 L HN 0.502 nan 8.230 nan 0.000 0.519 359 S N -1.324 114.263 115.700 -0.187 0.000 2.738 359 S HA 0.143 4.639 4.470 0.043 0.000 0.284 359 S C 1.012 175.524 174.600 -0.147 0.000 1.146 359 S CA -0.493 57.621 58.200 -0.143 0.000 0.997 359 S CB 1.134 64.269 63.200 -0.108 0.000 1.081 359 S HN 0.383 nan 8.310 nan 0.000 0.553 360 E N -0.005 120.139 120.200 -0.093 0.000 2.482 360 E HA 0.004 4.379 4.350 0.043 0.000 0.196 360 E C 1.328 177.883 176.600 -0.075 0.000 1.047 360 E CA 0.328 56.684 56.400 -0.073 0.000 0.869 360 E CB -0.187 29.489 29.700 -0.040 0.000 0.836 360 E HN 0.597 nan 8.360 nan 0.000 0.520 361 K N 1.102 121.437 120.400 -0.110 0.000 2.044 361 K HA 0.069 4.415 4.320 0.043 0.000 0.204 361 K C -1.233 175.328 176.600 -0.065 0.000 1.049 361 K CA 0.407 56.668 56.287 -0.044 0.000 0.945 361 K CB -0.916 31.635 32.500 0.085 0.000 0.724 361 K HN 0.305 nan 8.250 nan 0.000 0.440 362 P HA 0.054 nan 4.420 nan 0.000 0.274 362 P C -1.034 176.249 177.300 -0.028 0.000 1.246 362 P CA -0.131 62.931 63.100 -0.064 0.000 0.795 362 P CB 0.744 32.428 31.700 -0.028 0.000 1.006 363 K N 0.948 121.333 120.400 -0.024 0.000 2.174 363 K HA 0.406 4.751 4.320 0.043 0.000 0.275 363 K C -0.988 175.583 176.600 -0.048 0.000 1.015 363 K CA -0.563 55.697 56.287 -0.045 0.000 0.933 363 K CB 0.266 32.727 32.500 -0.065 0.000 1.025 363 K HN 0.238 nan 8.250 nan 0.000 0.463 364 L N 5.048 126.242 121.223 -0.049 0.000 2.341 364 L HA 0.518 4.884 4.340 0.043 0.000 0.278 364 L C -0.924 175.888 176.870 -0.096 0.000 1.005 364 L CA -0.349 54.463 54.840 -0.047 0.000 0.818 364 L CB 1.615 43.669 42.059 -0.009 0.000 1.259 364 L HN 0.598 nan 8.230 nan 0.000 0.418 365 L N 4.157 125.285 121.223 -0.159 0.000 2.371 365 L HA 0.644 5.009 4.340 0.043 0.000 0.262 365 L C -2.308 174.587 176.870 0.042 0.000 1.006 365 L CA -1.948 52.831 54.840 -0.101 0.000 0.818 365 L CB 2.570 44.514 42.059 -0.192 0.000 1.354 365 L HN 0.365 nan 8.230 nan 0.000 0.415 366 P HA 0.037 nan 4.420 nan 0.000 0.268 366 P C -0.507 176.944 177.300 0.252 0.000 1.205 366 P CA -0.393 62.787 63.100 0.133 0.000 0.771 366 P CB 0.531 32.278 31.700 0.079 0.000 0.858 367 L N 2.815 124.167 121.223 0.215 0.000 2.559 367 L HA 0.052 4.418 4.340 0.043 0.000 0.274 367 L C 0.399 177.297 176.870 0.048 0.000 1.205 367 L CA 1.029 55.952 54.840 0.138 0.000 0.907 367 L CB -0.715 41.408 42.059 0.106 0.000 1.153 367 L HN 0.470 nan 8.230 nan 0.000 0.490 368 E N 4.471 124.641 120.200 -0.049 0.000 2.542 368 E HA 0.171 4.546 4.350 0.043 0.000 0.298 368 E C 0.073 176.619 176.600 -0.090 0.000 0.980 368 E CA -0.340 56.046 56.400 -0.023 0.000 0.792 368 E CB 0.564 30.286 29.700 0.036 0.000 1.463 368 E HN 0.788 nan 8.360 nan 0.000 0.389 369 L N 2.742 123.929 121.223 -0.060 0.000 2.275 369 L HA -0.049 4.317 4.340 0.043 0.000 0.215 369 L C 1.764 178.587 176.870 -0.078 0.000 1.119 369 L CA 0.513 55.266 54.840 -0.146 0.000 0.790 369 L CB -0.126 41.828 42.059 -0.177 0.000 0.919 369 L HN 0.545 nan 8.230 nan 0.000 0.443 370 E N 0.689 120.924 120.200 0.058 0.000 2.268 370 E HA -0.150 4.226 4.350 0.043 0.000 0.195 370 E C 1.955 178.585 176.600 0.051 0.000 0.995 370 E CA 0.963 57.435 56.400 0.120 0.000 0.836 370 E CB 0.133 29.914 29.700 0.136 0.000 0.763 370 E HN 0.530 nan 8.360 nan 0.000 0.491 371 K N -0.356 120.042 120.400 -0.004 0.000 2.099 371 K HA 0.054 4.400 4.320 0.043 0.000 0.203 371 K C 2.242 178.782 176.600 -0.100 0.000 1.047 371 K CA 1.039 57.322 56.287 -0.007 0.000 0.963 371 K CB -0.048 32.478 32.500 0.042 0.000 0.759 371 K HN -0.069 nan 8.250 nan 0.000 0.451 372 T N 1.518 115.876 114.554 -0.326 0.000 2.720 372 T HA -0.162 4.214 4.350 0.043 0.000 0.268 372 T C 1.987 176.578 174.700 -0.181 0.000 1.037 372 T CA 1.500 63.231 62.100 -0.615 0.000 1.144 372 T CB -0.277 68.071 68.868 -0.867 0.000 0.864 372 T HN 0.304 nan 8.240 nan 0.000 0.444 373 A N 1.276 124.021 122.820 -0.125 0.000 2.121 373 A HA 0.079 4.424 4.320 0.043 0.000 0.218 373 A C 2.059 179.692 177.584 0.082 0.000 1.154 373 A CA 1.029 53.045 52.037 -0.034 0.000 0.679 373 A CB -0.767 18.139 19.000 -0.156 0.000 0.795 373 A HN 0.774 nan 8.150 nan 0.000 0.458 374 I N -3.838 116.777 120.570 0.075 0.000 4.025 374 I HA 0.292 4.488 4.170 0.043 0.000 0.336 374 I C 0.406 176.599 176.117 0.128 0.000 1.390 374 I CA -0.459 60.897 61.300 0.094 0.000 1.099 374 I CB 0.067 38.107 38.000 0.067 0.000 1.049 374 I HN 0.065 nan 8.210 nan 0.000 0.394 375 Q N 2.965 122.872 119.800 0.178 0.000 2.313 375 Q HA 0.259 4.625 4.340 0.043 0.000 0.266 375 Q C -0.432 175.799 176.000 0.386 0.000 0.989 375 Q CA 0.247 56.194 55.803 0.240 0.000 0.890 375 Q CB 0.580 29.416 28.738 0.164 0.000 1.200 375 Q HN 0.357 nan 8.270 nan 0.000 0.396 376 N N 2.683 121.532 118.700 0.248 0.000 2.467 376 N HA 0.293 5.058 4.740 0.043 0.000 0.262 376 N C -0.936 174.752 175.510 0.296 0.000 1.234 376 N CA 0.104 53.248 53.050 0.157 0.000 0.952 376 N CB 0.690 39.196 38.487 0.031 0.000 1.158 376 N HN 0.644 nan 8.380 nan 0.000 0.463 377 Y N -2.918 117.370 120.300 -0.020 0.000 2.670 377 Y HA 0.586 5.161 4.550 0.042 0.000 0.334 377 Y C -0.664 175.094 175.900 -0.237 0.000 1.185 377 Y CA -1.173 56.861 58.100 -0.110 0.000 1.053 377 Y CB 0.730 39.009 38.460 -0.302 0.000 1.298 377 Y HN 0.456 nan 8.280 nan 0.000 0.459 378 T N -1.633 112.899 114.554 -0.037 0.000 2.916 378 T HA 0.492 4.868 4.350 0.043 0.000 0.292 378 T C 0.203 174.902 174.700 -0.000 0.000 1.064 378 T CA -0.204 61.824 62.100 -0.120 0.000 1.011 378 T CB 1.394 70.220 68.868 -0.071 0.000 1.152 378 T HN 1.447 nan 8.240 nan 0.000 0.510 379 V N -1.828 118.079 119.914 -0.012 0.000 3.621 379 V HA 0.232 4.378 4.120 0.043 0.000 0.285 379 V C 1.490 177.679 176.094 0.158 0.000 1.346 379 V CA 0.844 63.230 62.300 0.143 0.000 1.104 379 V CB -0.978 30.936 31.823 0.153 0.000 0.913 379 V HN 1.081 nan 8.190 nan 0.000 0.432 380 T N -2.435 112.170 114.554 0.085 0.000 3.092 380 T HA 0.410 4.785 4.350 0.043 0.000 0.258 380 T C 0.335 175.060 174.700 0.041 0.000 1.031 380 T CA -0.142 62.004 62.100 0.077 0.000 0.925 380 T CB 0.203 69.093 68.868 0.036 0.000 1.036 380 T HN 0.554 nan 8.240 nan 0.000 0.544 381 E N 0.532 120.755 120.200 0.039 0.000 2.446 381 E HA 0.441 4.817 4.350 0.043 0.000 0.276 381 E C -0.987 175.662 176.600 0.082 0.000 0.969 381 E CA -1.019 55.364 56.400 -0.029 0.000 0.800 381 E CB 0.992 30.643 29.700 -0.081 0.000 1.341 381 E HN 0.059 nan 8.360 nan 0.000 0.460 382 F N 1.390 121.256 119.950 -0.141 0.000 2.595 382 F HA -0.002 4.550 4.527 0.042 0.000 0.359 382 F C 1.461 177.176 175.800 -0.142 0.000 1.147 382 F CA -0.055 57.818 58.000 -0.212 0.000 1.341 382 F CB -0.048 38.555 39.000 -0.661 0.000 1.104 382 F HN -0.017 nan 8.300 nan 0.000 0.603 383 Q N 4.980 124.831 119.800 0.084 0.000 2.311 383 Q HA 0.068 4.433 4.340 0.043 0.000 0.272 383 Q C -1.401 174.576 176.000 -0.038 0.000 1.012 383 Q CA -1.378 54.375 55.803 -0.083 0.000 0.891 383 Q CB 0.388 28.888 28.738 -0.398 0.000 1.201 383 Q HN 0.306 nan 8.270 nan 0.000 0.391 384 P HA -0.021 nan 4.420 nan 0.000 0.229 384 P C -0.019 177.234 177.300 -0.078 0.000 1.160 384 P CA 0.511 63.639 63.100 0.047 0.000 0.777 384 P CB 0.490 32.217 31.700 0.044 0.000 0.814 385 L N -0.654 120.429 121.223 -0.233 0.000 2.470 385 L HA 0.498 4.864 4.340 0.043 0.000 0.268 385 L C -1.577 175.049 176.870 -0.405 0.000 0.964 385 L CA -1.312 53.364 54.840 -0.273 0.000 0.839 385 L CB 1.491 43.433 42.059 -0.195 0.000 1.276 385 L HN -0.248 nan 8.230 nan 0.000 0.403 386 Y N 3.376 123.633 120.300 -0.072 0.000 2.524 386 Y HA 0.598 5.173 4.550 0.042 0.000 0.344 386 Y C -1.051 174.716 175.900 -0.221 0.000 1.012 386 Y CA -0.495 57.606 58.100 0.002 0.000 1.068 386 Y CB 1.987 40.473 38.460 0.043 0.000 1.249 386 Y HN 0.444 nan 8.280 nan 0.000 0.468 387 Y N 0.720 121.166 120.300 0.243 0.000 2.360 387 Y HA 0.536 5.111 4.550 0.042 0.000 0.337 387 Y C -0.458 175.533 175.900 0.152 0.000 1.039 387 Y CA -1.017 57.153 58.100 0.118 0.000 1.109 387 Y CB 1.489 39.983 38.460 0.056 0.000 1.201 387 Y HN 0.200 nan 8.280 nan 0.000 0.458 388 V N 3.972 124.031 119.914 0.242 0.000 2.350 388 V HA 0.561 4.707 4.120 0.043 0.000 0.276 388 V C 0.131 176.314 176.094 0.148 0.000 1.028 388 V CA -0.992 61.409 62.300 0.168 0.000 0.860 388 V CB 0.836 32.707 31.823 0.080 0.000 0.990 388 V HN 0.892 nan 8.190 nan 0.000 0.453 389 A N 3.920 126.834 122.820 0.157 0.000 2.401 389 A HA 0.419 4.765 4.320 0.043 0.000 0.259 389 A C 1.161 178.714 177.584 -0.051 0.000 1.103 389 A CA -0.341 51.722 52.037 0.042 0.000 0.789 389 A CB 0.309 19.305 19.000 -0.007 0.000 1.035 389 A HN 0.842 nan 8.150 nan 0.000 0.491 390 E N 0.687 120.845 120.200 -0.071 0.000 2.110 390 E HA -0.063 4.313 4.350 0.043 0.000 0.193 390 E C 0.590 177.080 176.600 -0.183 0.000 0.988 390 E CA 1.616 57.956 56.400 -0.100 0.000 0.804 390 E CB -0.124 29.534 29.700 -0.070 0.000 0.745 390 E HN 0.870 nan 8.360 nan 0.000 0.458 391 S N -2.284 113.270 115.700 -0.243 0.000 2.611 391 S HA 0.244 4.740 4.470 0.043 0.000 0.270 391 S C 0.283 174.677 174.600 -0.344 0.000 1.131 391 S CA -0.783 57.193 58.200 -0.373 0.000 0.826 391 S CB -0.394 62.661 63.200 -0.242 0.000 1.095 391 S HN 0.023 nan 8.310 nan 0.000 0.461 392 F N 1.191 120.976 119.950 -0.276 0.000 2.234 392 F HA -0.030 4.523 4.527 0.043 0.000 0.299 392 F C 2.358 178.029 175.800 -0.216 0.000 1.087 392 F CA 0.584 58.367 58.000 -0.362 0.000 1.340 392 F CB -0.269 38.621 39.000 -0.184 0.000 1.031 392 F HN 0.495 nan 8.300 nan 0.000 0.500 393 N N 0.585 119.313 118.700 0.046 0.000 2.166 393 N HA -0.193 4.573 4.740 0.043 0.000 0.186 393 N C 1.368 176.888 175.510 0.016 0.000 1.019 393 N CA 1.560 54.640 53.050 0.049 0.000 0.856 393 N CB -0.627 37.877 38.487 0.029 0.000 0.993 393 N HN 0.309 nan 8.380 nan 0.000 0.426 394 D N 0.253 120.631 120.400 -0.035 0.000 2.117 394 D HA 0.015 4.680 4.640 0.043 0.000 0.198 394 D C 1.789 178.076 176.300 -0.021 0.000 0.982 394 D CA 1.214 55.198 54.000 -0.028 0.000 0.828 394 D CB -0.037 40.733 40.800 -0.050 0.000 0.967 394 D HN 0.215 nan 8.370 nan 0.000 0.464 395 A N 0.559 123.316 122.820 -0.104 0.000 1.933 395 A HA -0.209 4.137 4.320 0.043 0.000 0.218 395 A C 2.112 179.755 177.584 0.099 0.000 1.175 395 A CA 1.734 53.690 52.037 -0.136 0.000 0.628 395 A CB -0.681 17.964 19.000 -0.592 0.000 0.814 395 A HN 0.254 nan 8.150 nan 0.000 0.444 396 K N -0.071 120.426 120.400 0.162 0.000 2.057 396 K HA -0.198 4.148 4.320 0.043 0.000 0.207 396 K C 1.848 178.564 176.600 0.193 0.000 1.049 396 K CA 1.733 58.215 56.287 0.324 0.000 0.931 396 K CB -0.213 32.442 32.500 0.258 0.000 0.714 396 K HN 0.632 nan 8.250 nan 0.000 0.440 397 E N 0.390 120.663 120.200 0.122 0.000 2.110 397 E HA -0.174 4.202 4.350 0.043 0.000 0.193 397 E C 2.012 178.676 176.600 0.108 0.000 0.988 397 E CA 1.167 57.624 56.400 0.095 0.000 0.804 397 E CB 0.084 29.821 29.700 0.063 0.000 0.745 397 E HN 0.295 nan 8.360 nan 0.000 0.458 398 K N 0.459 120.927 120.400 0.114 0.000 2.057 398 K HA -0.110 4.236 4.320 0.043 0.000 0.207 398 K C 2.180 178.888 176.600 0.180 0.000 1.049 398 K CA 1.045 57.408 56.287 0.126 0.000 0.931 398 K CB -0.037 32.521 32.500 0.097 0.000 0.714 398 K HN -0.028 nan 8.250 nan 0.000 0.440 399 V N 1.275 121.315 119.914 0.210 0.000 2.343 399 V HA -0.248 3.898 4.120 0.043 0.000 0.247 399 V C 2.374 178.599 176.094 0.219 0.000 1.051 399 V CA 1.706 64.147 62.300 0.235 0.000 1.036 399 V CB -0.486 31.476 31.823 0.232 0.000 0.654 399 V HN 0.313 nan 8.190 nan 0.000 0.451 400 R N 0.417 121.012 120.500 0.158 0.000 2.091 400 R HA -0.192 4.174 4.340 0.043 0.000 0.238 400 R C 2.196 178.556 176.300 0.101 0.000 1.136 400 R CA 2.027 58.193 56.100 0.109 0.000 0.959 400 R CB -0.243 30.107 30.300 0.084 0.000 0.856 400 R HN 0.545 nan 8.270 nan 0.000 0.437 401 N N 0.019 118.791 118.700 0.120 0.000 2.188 401 N HA -0.177 4.589 4.740 0.043 0.000 0.184 401 N C 1.463 177.050 175.510 0.128 0.000 1.018 401 N CA 1.136 54.247 53.050 0.101 0.000 0.858 401 N CB -0.460 38.088 38.487 0.102 0.000 0.989 401 N HN 0.200 nan 8.380 nan 0.000 0.426 402 F N 1.897 121.878 119.950 0.051 0.000 2.134 402 F HA -0.067 4.486 4.527 0.043 0.000 0.299 402 F C 2.185 178.010 175.800 0.041 0.000 1.097 402 F CA 1.235 59.273 58.000 0.062 0.000 1.264 402 F CB -0.314 38.740 39.000 0.091 0.000 1.001 402 F HN 0.031 nan 8.300 nan 0.000 0.479 403 A N 0.377 123.267 122.820 0.117 0.000 1.978 403 A HA -0.077 4.268 4.320 0.043 0.000 0.220 403 A C 2.332 179.821 177.584 -0.157 0.000 1.170 403 A CA 1.537 53.562 52.037 -0.020 0.000 0.636 403 A CB -1.504 17.525 19.000 0.048 0.000 0.810 403 A HN 0.494 nan 8.150 nan 0.000 0.448 404 A N -0.374 122.377 122.820 -0.115 0.000 2.121 404 A HA -0.024 4.321 4.320 0.043 0.000 0.218 404 A C 2.226 179.690 177.584 -0.200 0.000 1.154 404 A CA 2.084 54.040 52.037 -0.135 0.000 0.679 404 A CB -1.005 17.951 19.000 -0.074 0.000 0.795 404 A HN 0.781 nan 8.150 nan 0.000 0.458 405 T N -2.452 111.937 114.554 -0.276 0.000 3.081 405 T HA 0.309 4.685 4.350 0.043 0.000 0.255 405 T C 0.587 175.017 174.700 -0.450 0.000 1.113 405 T CA -0.143 61.772 62.100 -0.308 0.000 1.082 405 T CB -0.490 68.195 68.868 -0.305 0.000 0.939 405 T HN 0.279 nan 8.240 nan 0.000 0.506 406 I N 3.131 123.366 120.570 -0.557 0.000 2.452 406 I HA 0.247 4.443 4.170 0.043 0.000 0.287 406 I C -2.347 173.413 176.117 -0.596 0.000 1.079 406 I CA -2.491 58.323 61.300 -0.809 0.000 1.387 406 I CB 0.689 38.337 38.000 -0.588 0.000 1.404 406 I HN -0.046 nan 8.210 nan 0.000 0.522 407 P HA 0.183 nan 4.420 nan 0.000 0.264 407 P C -0.916 176.183 177.300 -0.335 0.000 1.236 407 P CA 0.176 63.059 63.100 -0.362 0.000 0.811 407 P CB 0.240 31.788 31.700 -0.254 0.000 0.840 408 R N 4.735 125.007 120.500 -0.380 0.000 2.522 408 R HA 0.260 4.626 4.340 0.043 0.000 0.283 408 R C -2.110 173.874 176.300 -0.526 0.000 1.074 408 R CA -1.522 54.236 56.100 -0.570 0.000 0.925 408 R CB 2.038 31.776 30.300 -0.937 0.000 1.205 408 R HN 0.239 nan 8.270 nan 0.000 0.436 409 P HA 0.047 nan 4.420 nan 0.000 0.256 409 P C -0.858 176.471 177.300 0.049 0.000 1.335 409 P CA 0.412 63.486 63.100 -0.044 0.000 0.808 409 P CB -0.070 31.709 31.700 0.131 0.000 1.305 410 F N -2.243 117.703 119.950 -0.007 0.000 2.685 410 F HA 0.701 5.253 4.527 0.043 0.000 0.315 410 F C -0.371 175.413 175.800 -0.027 0.000 1.126 410 F CA -1.546 56.455 58.000 0.001 0.000 0.950 410 F CB 0.495 39.520 39.000 0.041 0.000 1.360 410 F HN -0.242 nan 8.300 nan 0.000 0.469 411 S N 0.580 116.363 115.700 0.139 0.000 2.664 411 S HA 0.931 5.427 4.470 0.043 0.000 0.304 411 S C -0.746 173.975 174.600 0.200 0.000 1.099 411 S CA -0.204 58.038 58.200 0.071 0.000 1.003 411 S CB 1.725 64.934 63.200 0.015 0.000 1.092 411 S HN 1.608 nan 8.310 nan 0.000 0.525 412 V N -1.302 118.676 119.914 0.107 0.000 3.040 412 V HA 0.945 5.091 4.120 0.043 0.000 0.312 412 V C -0.715 175.397 176.094 0.030 0.000 1.115 412 V CA -1.165 61.186 62.300 0.085 0.000 0.998 412 V CB 1.522 33.368 31.823 0.037 0.000 1.042 412 V HN 1.354 nan 8.190 nan 0.000 0.433 413 R N 2.144 122.659 120.500 0.025 0.000 2.604 413 R HA 0.531 4.896 4.340 0.043 0.000 0.270 413 R C -2.360 173.959 176.300 0.032 0.000 1.052 413 R CA -0.696 55.416 56.100 0.020 0.000 0.902 413 R CB 1.866 32.178 30.300 0.019 0.000 1.233 413 R HN 0.894 nan 8.270 nan 0.000 0.455 414 Y N 2.223 122.441 120.300 -0.137 0.000 2.316 414 Y HA 0.293 4.869 4.550 0.043 0.000 0.331 414 Y C -0.732 175.107 175.900 -0.101 0.000 1.083 414 Y CA -0.525 57.462 58.100 -0.188 0.000 1.206 414 Y CB 1.407 39.707 38.460 -0.267 0.000 1.195 414 Y HN 0.724 nan 8.280 nan 0.000 0.497 415 D N 8.326 128.371 120.400 -0.591 0.000 2.412 415 D HA 0.299 4.965 4.640 0.043 0.000 0.224 415 D C -2.124 173.703 176.300 -0.787 0.000 1.093 415 D CA -2.641 51.083 54.000 -0.460 0.000 0.850 415 D CB 1.650 42.327 40.800 -0.205 0.000 1.046 415 D HN 0.312 nan 8.370 nan 0.000 0.507 416 P HA -0.085 nan 4.420 nan 0.000 0.226 416 P C 0.888 177.984 177.300 -0.339 0.000 1.153 416 P CA 0.739 63.529 63.100 -0.516 0.000 0.777 416 P CB 0.034 31.548 31.700 -0.309 0.000 0.794 417 Y N 0.627 120.811 120.300 -0.193 0.000 2.314 417 Y HA -0.101 4.475 4.550 0.043 0.000 0.293 417 Y C 2.361 178.200 175.900 -0.102 0.000 1.129 417 Y CA 1.848 59.881 58.100 -0.112 0.000 1.201 417 Y CB -0.832 37.574 38.460 -0.090 0.000 0.999 417 Y HN 0.097 nan 8.280 nan 0.000 0.541 418 T N -4.177 110.380 114.554 0.005 0.000 3.010 418 T HA 0.105 4.481 4.350 0.043 0.000 0.257 418 T C 0.470 175.148 174.700 -0.037 0.000 1.020 418 T CA -0.083 62.010 62.100 -0.011 0.000 0.938 418 T CB 0.059 68.918 68.868 -0.015 0.000 1.049 418 T HN 0.272 nan 8.240 nan 0.000 0.522 419 Q N 0.827 120.547 119.800 -0.134 0.000 2.468 419 Q HA -0.163 4.202 4.340 0.043 0.000 0.289 419 Q C -0.553 175.537 176.000 0.149 0.000 1.299 419 Q CA 0.480 56.283 55.803 0.000 0.000 0.838 419 Q CB -1.232 27.596 28.738 0.150 0.000 1.195 419 Q HN 0.635 nan 8.270 nan 0.000 0.456 420 R N 0.099 120.575 120.500 -0.039 0.000 2.807 420 R HA 0.560 4.926 4.340 0.043 0.000 0.276 420 R C -0.232 176.092 176.300 0.039 0.000 0.979 420 R CA -1.135 55.023 56.100 0.098 0.000 0.928 420 R CB 1.370 31.688 30.300 0.031 0.000 1.191 420 R HN 0.042 nan 8.270 nan 0.000 0.471 421 I N 2.560 123.204 120.570 0.123 0.000 2.371 421 I HA 0.125 4.321 4.170 0.043 0.000 0.290 421 I C 0.292 176.437 176.117 0.047 0.000 1.028 421 I CA -0.097 61.240 61.300 0.063 0.000 1.345 421 I CB 1.081 39.126 38.000 0.076 0.000 1.407 421 I HN 0.369 nan 8.210 nan 0.000 0.501 422 E N 5.916 126.131 120.200 0.024 0.000 2.200 422 E HA 0.325 4.701 4.350 0.043 0.000 0.283 422 E C -0.750 175.881 176.600 0.052 0.000 1.015 422 E CA -0.553 55.862 56.400 0.024 0.000 0.819 422 E CB 2.344 32.048 29.700 0.006 0.000 1.081 422 E HN 0.210 nan 8.360 nan 0.000 0.397 423 V N 5.141 125.085 119.914 0.050 0.000 2.347 423 V HA 0.279 4.425 4.120 0.043 0.000 0.280 423 V C 0.481 176.620 176.094 0.075 0.000 1.021 423 V CA -0.604 61.740 62.300 0.074 0.000 0.847 423 V CB 1.080 32.903 31.823 -0.000 0.000 0.990 423 V HN 0.484 nan 8.190 nan 0.000 0.444 424 L N 0.000 121.297 121.223 0.123 0.000 2.949 424 L HA 0.000 4.366 4.340 0.043 0.000 0.249 424 L CA 0.000 54.900 54.840 0.100 0.000 0.813 424 L CB 0.000 42.103 42.059 0.074 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502