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 1dmw_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 0.000 176.252 176.094 0.264 0.000 1.182 118 V CA 0.000 62.445 62.300 0.242 0.000 1.235 118 V CB 0.000 32.043 31.823 0.366 0.000 1.184 119 P HA 0.188 nan 4.420 nan 0.000 0.268 119 P C -0.690 176.849 177.300 0.398 0.000 1.205 119 P CA -0.055 63.231 63.100 0.309 0.000 0.771 119 P CB 0.424 32.289 31.700 0.275 0.000 0.858 120 W N 4.751 126.172 121.300 0.201 0.000 2.158 120 W HA 0.392 5.078 4.660 0.044 0.000 0.339 120 W C -0.920 175.779 176.519 0.299 0.000 1.294 120 W CA 0.174 57.604 57.345 0.142 0.000 1.231 120 W CB 0.184 29.687 29.460 0.073 0.000 1.143 120 W HN 0.348 nan 8.180 nan 0.000 0.571 121 F N 4.312 123.593 119.950 -1.116 0.000 2.628 121 F HA 0.572 5.126 4.527 0.044 0.000 0.309 121 F C -2.637 172.240 175.800 -1.538 0.000 1.108 121 F CA -3.326 54.068 58.000 -1.009 0.000 0.971 121 F CB 0.414 39.221 39.000 -0.323 0.000 1.279 121 F HN 0.145 nan 8.300 nan 0.000 0.441 122 P HA 0.162 nan 4.420 nan 0.000 0.266 122 P C -0.511 176.762 177.300 -0.044 0.000 1.195 122 P CA -0.055 62.733 63.100 -0.520 0.000 0.768 122 P CB 1.362 32.861 31.700 -0.335 0.000 0.838 123 R N 0.507 120.971 120.500 -0.060 0.000 2.373 123 R HA 0.142 4.508 4.340 0.044 0.000 0.221 123 R C 0.633 177.069 176.300 0.226 0.000 0.893 123 R CA 0.378 56.527 56.100 0.081 0.000 1.049 123 R CB 0.499 30.729 30.300 -0.116 0.000 1.119 123 R HN 0.623 nan 8.270 nan 0.000 0.535 124 T N -3.184 111.463 114.554 0.156 0.000 2.906 124 T HA 0.303 4.679 4.350 0.044 0.000 0.295 124 T C 0.850 175.471 174.700 -0.132 0.000 1.061 124 T CA -0.799 61.382 62.100 0.136 0.000 1.000 124 T CB 2.000 70.875 68.868 0.011 0.000 1.103 124 T HN -0.024 nan 8.240 nan 0.000 0.486 125 I N 0.809 121.298 120.570 -0.135 0.000 2.335 125 I HA -0.172 4.025 4.170 0.044 0.000 0.251 125 I C 2.504 178.165 176.117 -0.761 0.000 1.129 125 I CA 1.311 62.230 61.300 -0.633 0.000 1.402 125 I CB -0.011 37.787 38.000 -0.336 0.000 1.069 125 I HN 0.726 nan 8.210 nan 0.000 0.424 126 Q N 0.342 119.839 119.800 -0.505 0.000 2.224 126 Q HA -0.235 4.132 4.340 0.044 0.000 0.203 126 Q C 1.788 177.632 176.000 -0.259 0.000 0.970 126 Q CA 1.237 56.838 55.803 -0.337 0.000 0.865 126 Q CB 0.023 28.684 28.738 -0.128 0.000 0.922 126 Q HN 0.606 nan 8.270 nan 0.000 0.445 127 E N 0.187 120.232 120.200 -0.258 0.000 2.463 127 E HA -0.102 4.275 4.350 0.044 0.000 0.201 127 E C 1.679 178.096 176.600 -0.305 0.000 1.045 127 E CA 0.105 56.415 56.400 -0.151 0.000 0.872 127 E CB 0.028 29.728 29.700 -0.000 0.000 0.797 127 E HN 0.313 nan 8.360 nan 0.000 0.538 128 L N 0.655 121.548 121.223 -0.550 0.000 2.362 128 L HA -0.161 4.206 4.340 0.044 0.000 0.219 128 L C 1.466 178.027 176.870 -0.514 0.000 1.134 128 L CA 0.424 54.770 54.840 -0.824 0.000 0.807 128 L CB -0.174 41.504 42.059 -0.636 0.000 0.927 128 L HN 0.067 nan 8.230 nan 0.000 0.447 129 D N 0.215 120.467 120.400 -0.248 0.000 2.221 129 D HA -0.198 4.469 4.640 0.044 0.000 0.204 129 D C 2.173 178.419 176.300 -0.090 0.000 0.982 129 D CA 0.804 54.741 54.000 -0.104 0.000 0.857 129 D CB -0.119 40.630 40.800 -0.085 0.000 0.934 129 D HN 0.190 nan 8.370 nan 0.000 0.475 130 R N -0.253 120.166 120.500 -0.136 0.000 2.200 130 R HA -0.147 4.220 4.340 0.044 0.000 0.234 130 R C 1.687 178.063 176.300 0.127 0.000 1.127 130 R CA 0.647 56.707 56.100 -0.066 0.000 0.989 130 R CB -0.145 30.067 30.300 -0.148 0.000 0.869 130 R HN 0.091 nan 8.270 nan 0.000 0.459 131 F N 0.374 120.360 119.950 0.060 0.000 2.102 131 F HA -0.061 4.492 4.527 0.043 0.000 0.298 131 F C 2.527 178.348 175.800 0.036 0.000 1.105 131 F CA 0.791 58.825 58.000 0.056 0.000 1.239 131 F CB -1.316 37.722 39.000 0.063 0.000 0.991 131 F HN 0.084 nan 8.300 nan 0.000 0.474 132 A N 0.073 123.036 122.820 0.238 0.000 2.084 132 A HA -0.203 4.144 4.320 0.044 0.000 0.221 132 A C 1.664 179.312 177.584 0.106 0.000 1.161 132 A CA 1.624 53.745 52.037 0.140 0.000 0.653 132 A CB -0.850 18.171 19.000 0.034 0.000 0.802 132 A HN 0.381 nan 8.150 nan 0.000 0.457 133 N N -0.079 118.665 118.700 0.075 0.000 2.362 133 N HA 0.048 4.814 4.740 0.044 0.000 0.211 133 N C -0.169 175.401 175.510 0.101 0.000 1.170 133 N CA 0.353 53.453 53.050 0.085 0.000 0.828 133 N CB 0.606 39.107 38.487 0.022 0.000 1.034 133 N HN 0.317 nan 8.380 nan 0.000 0.475 134 Q N 0.650 120.515 119.800 0.110 0.000 2.781 134 Q HA 0.266 4.633 4.340 0.044 0.000 0.316 134 Q C -0.428 175.603 176.000 0.051 0.000 0.768 134 Q CA -0.149 55.703 55.803 0.080 0.000 1.035 134 Q CB 0.498 29.287 28.738 0.084 0.000 1.466 134 Q HN 0.408 nan 8.270 nan 0.000 0.379 135 I N -3.123 117.482 120.570 0.059 0.000 2.982 135 I HA 0.594 4.790 4.170 0.044 0.000 0.312 135 I C -0.033 176.103 176.117 0.032 0.000 1.041 135 I CA -1.636 59.687 61.300 0.039 0.000 1.053 135 I CB 1.073 39.106 38.000 0.056 0.000 1.248 135 I HN -0.025 nan 8.210 nan 0.000 0.471 136 L N 2.795 124.035 121.223 0.029 0.000 2.456 136 L HA 0.268 4.634 4.340 0.044 0.000 0.277 136 L C 0.938 177.797 176.870 -0.019 0.000 1.124 136 L CA 0.849 55.712 54.840 0.039 0.000 0.880 136 L CB 0.667 42.760 42.059 0.056 0.000 1.192 136 L HN 0.766 nan 8.230 nan 0.000 0.463 137 S N 4.014 119.650 115.700 -0.107 0.000 2.522 137 S HA 0.035 4.531 4.470 0.044 0.000 0.227 137 S C -0.200 174.012 174.600 -0.647 0.000 0.986 137 S CA 0.754 58.721 58.200 -0.389 0.000 0.929 137 S CB -0.303 62.553 63.200 -0.574 0.000 0.769 137 S HN 0.606 nan 8.310 nan 0.000 0.529 138 Y N 1.698 122.007 120.300 0.016 0.000 2.919 138 Y HA 0.555 5.132 4.550 0.044 0.000 0.341 138 Y C 0.920 176.831 175.900 0.018 0.000 1.045 138 Y CA -1.108 57.000 58.100 0.014 0.000 1.218 138 Y CB 0.120 38.589 38.460 0.016 0.000 1.137 138 Y HN 0.065 nan 8.280 nan 0.000 0.577 139 G N 0.450 109.284 108.800 0.057 0.000 2.616 139 G HA2 0.363 4.349 3.960 0.044 0.000 0.268 139 G HA3 0.363 4.349 3.960 0.044 0.000 0.268 139 G C 0.989 175.927 174.900 0.062 0.000 1.213 139 G CA -0.112 45.015 45.100 0.046 0.000 0.926 139 G HN 0.672 nan 8.290 nan 0.000 0.523 140 A N -0.238 122.625 122.820 0.072 0.000 1.978 140 A HA -0.098 4.248 4.320 0.044 0.000 0.220 140 A C 2.133 179.764 177.584 0.079 0.000 1.170 140 A CA 2.089 54.205 52.037 0.130 0.000 0.636 140 A CB -0.378 18.749 19.000 0.213 0.000 0.810 140 A HN 0.742 nan 8.150 nan 0.000 0.448 141 E N 0.708 120.823 120.200 -0.140 0.000 2.409 141 E HA -0.132 4.244 4.350 0.044 0.000 0.198 141 E C 1.476 178.040 176.600 -0.059 0.000 1.024 141 E CA 0.968 57.099 56.400 -0.448 0.000 0.861 141 E CB -0.540 28.945 29.700 -0.357 0.000 0.788 141 E HN 0.663 nan 8.360 nan 0.000 0.521 142 L N 1.015 122.282 121.223 0.072 0.000 2.558 142 L HA 0.097 4.464 4.340 0.044 0.000 0.225 142 L C 0.279 177.296 176.870 0.245 0.000 1.128 142 L CA -0.034 54.934 54.840 0.212 0.000 0.868 142 L CB -0.134 42.030 42.059 0.175 0.000 1.006 142 L HN -0.133 nan 8.230 nan 0.000 0.454 143 D N 0.446 120.926 120.400 0.133 0.000 2.345 143 D HA 0.150 4.817 4.640 0.044 0.000 0.247 143 D C 1.045 177.139 176.300 -0.344 0.000 1.108 143 D CA 0.239 54.217 54.000 -0.037 0.000 0.894 143 D CB 1.853 42.669 40.800 0.028 0.000 1.203 143 D HN -0.021 nan 8.370 nan 0.000 0.430 144 A N 2.336 124.737 122.820 -0.699 0.000 2.024 144 A HA -0.212 4.135 4.320 0.044 0.000 0.220 144 A C 1.367 178.637 177.584 -0.523 0.000 1.164 144 A CA 1.628 52.967 52.037 -1.164 0.000 0.643 144 A CB -0.247 18.322 19.000 -0.720 0.000 0.806 144 A HN 0.608 nan 8.150 nan 0.000 0.451 145 D N -2.132 118.135 120.400 -0.221 0.000 2.339 145 D HA -0.038 4.628 4.640 0.044 0.000 0.217 145 D C 0.740 177.065 176.300 0.040 0.000 1.050 145 D CA -0.225 53.731 54.000 -0.072 0.000 0.856 145 D CB -0.764 40.006 40.800 -0.050 0.000 0.922 145 D HN 0.500 nan 8.370 nan 0.000 0.518 146 H N 1.377 120.457 119.070 0.016 0.000 2.928 146 H HA 0.043 4.625 4.556 0.043 0.000 0.338 146 H C -1.522 173.853 175.328 0.078 0.000 1.047 146 H CA -0.838 55.273 56.048 0.105 0.000 1.435 146 H CB 1.498 31.350 29.762 0.149 0.000 1.428 146 H HN -0.165 nan 8.280 nan 0.000 0.590 147 P HA -0.108 nan 4.420 nan 0.000 0.218 147 P C 0.904 178.053 177.300 -0.252 0.000 1.146 147 P CA 1.900 64.951 63.100 -0.083 0.000 0.820 147 P CB 0.140 31.816 31.700 -0.041 0.000 0.778 148 G N -2.831 105.926 108.800 -0.071 0.000 3.277 148 G HA2 -0.054 3.932 3.960 0.044 0.000 0.243 148 G HA3 -0.054 3.932 3.960 0.044 0.000 0.243 148 G C 0.887 175.721 174.900 -0.110 0.000 1.107 148 G CA -0.324 44.376 45.100 -0.666 0.000 0.771 148 G HN 0.099 nan 8.290 nan 0.000 0.544 149 F N 2.249 122.185 119.950 -0.023 0.000 2.087 149 F HA -0.133 4.428 4.527 0.055 0.000 0.299 149 F C 2.227 178.026 175.800 -0.001 0.000 1.100 149 F CA 1.730 59.739 58.000 0.014 0.000 1.226 149 F CB 0.224 39.249 39.000 0.042 0.000 0.983 149 F HN 0.093 nan 8.300 nan 0.000 0.479 150 K N -0.529 119.807 120.400 -0.106 0.000 2.487 150 K HA -0.049 4.297 4.320 0.044 0.000 0.192 150 K C -0.063 176.463 176.600 -0.124 0.000 1.027 150 K CA 0.409 56.594 56.287 -0.170 0.000 1.054 150 K CB -0.224 32.281 32.500 0.009 0.000 0.824 150 K HN 0.118 nan 8.250 nan 0.000 0.510 151 D N 1.415 121.760 120.400 -0.093 0.000 2.443 151 D HA 0.071 4.738 4.640 0.044 0.000 0.221 151 D C -1.619 174.709 176.300 0.047 0.000 1.097 151 D CA -2.526 51.489 54.000 0.026 0.000 0.865 151 D CB 1.422 42.300 40.800 0.129 0.000 1.034 151 D HN -0.077 nan 8.370 nan 0.000 0.511 152 P HA -0.116 nan 4.420 nan 0.000 0.221 152 P C 1.492 178.812 177.300 0.033 0.000 1.150 152 P CA 0.298 63.392 63.100 -0.010 0.000 0.800 152 P CB 0.682 32.363 31.700 -0.031 0.000 0.787 153 V N -0.604 119.357 119.914 0.078 0.000 2.358 153 V HA -0.243 3.903 4.120 0.044 0.000 0.246 153 V C 2.633 178.803 176.094 0.127 0.000 1.047 153 V CA 1.689 64.041 62.300 0.087 0.000 1.035 153 V CB -1.558 30.332 31.823 0.112 0.000 0.658 153 V HN -0.023 nan 8.190 nan 0.000 0.452 154 Y N 1.381 121.739 120.300 0.095 0.000 2.165 154 Y HA -0.284 4.280 4.550 0.022 0.000 0.286 154 Y C 2.714 178.655 175.900 0.068 0.000 1.155 154 Y CA 2.303 60.489 58.100 0.143 0.000 1.164 154 Y CB -0.247 38.359 38.460 0.244 0.000 0.978 154 Y HN 0.114 nan 8.280 nan 0.000 0.513 155 R N 0.586 121.116 120.500 0.050 0.000 2.083 155 R HA -0.162 4.204 4.340 0.044 0.000 0.237 155 R C 2.329 178.565 176.300 -0.106 0.000 1.137 155 R CA 1.807 57.871 56.100 -0.060 0.000 0.951 155 R CB -1.023 29.253 30.300 -0.041 0.000 0.851 155 R HN 0.397 nan 8.270 nan 0.000 0.434 156 A N 0.011 122.788 122.820 -0.072 0.000 1.969 156 A HA -0.113 4.234 4.320 0.044 0.000 0.218 156 A C 2.141 179.658 177.584 -0.113 0.000 1.169 156 A CA 1.550 53.538 52.037 -0.081 0.000 0.635 156 A CB -0.487 18.478 19.000 -0.058 0.000 0.810 156 A HN 0.295 nan 8.150 nan 0.000 0.445 157 R N -0.041 120.388 120.500 -0.119 0.000 2.092 157 R HA -0.030 4.336 4.340 0.044 0.000 0.231 157 R C 2.114 178.360 176.300 -0.091 0.000 1.119 157 R CA 1.469 57.491 56.100 -0.131 0.000 0.970 157 R CB -0.422 29.846 30.300 -0.052 0.000 0.864 157 R HN 0.374 nan 8.270 nan 0.000 0.440 158 R N 0.581 120.975 120.500 -0.178 0.000 2.075 158 R HA -0.052 4.315 4.340 0.044 0.000 0.232 158 R C 1.992 178.268 176.300 -0.041 0.000 1.126 158 R CA 1.018 57.042 56.100 -0.127 0.000 0.963 158 R CB -0.490 29.580 30.300 -0.384 0.000 0.858 158 R HN 0.185 nan 8.270 nan 0.000 0.435 159 K N 1.397 121.742 120.400 -0.092 0.000 2.147 159 K HA -0.173 4.173 4.320 0.044 0.000 0.205 159 K C 1.926 178.490 176.600 -0.060 0.000 1.049 159 K CA 1.244 57.486 56.287 -0.073 0.000 0.936 159 K CB 0.056 32.503 32.500 -0.089 0.000 0.722 159 K HN 0.245 nan 8.250 nan 0.000 0.446 160 Q N -0.708 119.024 119.800 -0.113 0.000 2.050 160 Q HA -0.151 4.215 4.340 0.044 0.000 0.202 160 Q C 1.917 177.825 176.000 -0.152 0.000 0.980 160 Q CA 1.593 57.283 55.803 -0.188 0.000 0.840 160 Q CB -0.124 28.413 28.738 -0.336 0.000 0.898 160 Q HN 0.197 nan 8.270 nan 0.000 0.424 161 F N 0.271 120.220 119.950 -0.002 0.000 2.186 161 F HA -0.072 4.481 4.527 0.043 0.000 0.299 161 F C 2.391 178.240 175.800 0.081 0.000 1.090 161 F CA 1.047 59.082 58.000 0.059 0.000 1.307 161 F CB -0.751 38.335 39.000 0.144 0.000 1.019 161 F HN 0.197 nan 8.300 nan 0.000 0.489 162 A N -0.016 122.941 122.820 0.227 0.000 1.902 162 A HA -0.199 4.148 4.320 0.044 0.000 0.217 162 A C 1.997 179.672 177.584 0.151 0.000 1.181 162 A CA 2.071 54.206 52.037 0.163 0.000 0.623 162 A CB -0.841 18.195 19.000 0.060 0.000 0.818 162 A HN 0.267 nan 8.150 nan 0.000 0.443 163 D N -0.021 120.429 120.400 0.084 0.000 2.117 163 D HA -0.123 4.544 4.640 0.044 0.000 0.197 163 D C 1.800 178.195 176.300 0.159 0.000 0.987 163 D CA 1.106 55.161 54.000 0.091 0.000 0.829 163 D CB -0.362 40.444 40.800 0.010 0.000 0.961 163 D HN 0.529 nan 8.370 nan 0.000 0.460 164 I N 1.073 121.725 120.570 0.136 0.000 2.208 164 I HA -0.280 3.916 4.170 0.044 0.000 0.245 164 I C 2.426 178.676 176.117 0.222 0.000 1.097 164 I CA 1.173 62.569 61.300 0.160 0.000 1.363 164 I CB -0.139 37.951 38.000 0.151 0.000 1.051 164 I HN -0.064 nan 8.210 nan 0.000 0.413 165 A N -0.287 122.673 122.820 0.232 0.000 1.930 165 A HA -0.276 4.071 4.320 0.044 0.000 0.217 165 A C 2.269 180.013 177.584 0.266 0.000 1.175 165 A CA 1.381 53.558 52.037 0.234 0.000 0.627 165 A CB -1.001 18.128 19.000 0.215 0.000 0.815 165 A HN 0.513 nan 8.150 nan 0.000 0.443 166 Y N 1.282 121.662 120.300 0.133 0.000 2.224 166 Y HA -0.165 4.412 4.550 0.045 0.000 0.289 166 Y C 1.723 177.684 175.900 0.101 0.000 1.146 166 Y CA 2.066 60.228 58.100 0.104 0.000 1.182 166 Y CB 0.009 38.506 38.460 0.062 0.000 0.983 166 Y HN 0.338 nan 8.280 nan 0.000 0.524 167 N N -1.135 117.685 118.700 0.200 0.000 2.336 167 N HA -0.087 4.679 4.740 0.044 0.000 0.189 167 N C -0.512 175.034 175.510 0.060 0.000 1.113 167 N CA 0.092 53.198 53.050 0.094 0.000 0.858 167 N CB -0.291 38.271 38.487 0.125 0.000 0.970 167 N HN 0.303 nan 8.380 nan 0.000 0.471 168 Y N 2.133 122.443 120.300 0.017 0.000 2.397 168 Y HA 0.157 4.734 4.550 0.044 0.000 0.335 168 Y C 0.138 176.029 175.900 -0.015 0.000 1.213 168 Y CA 0.041 58.148 58.100 0.011 0.000 1.391 168 Y CB 0.505 38.989 38.460 0.040 0.000 1.293 168 Y HN -0.197 nan 8.280 nan 0.000 0.557 169 R N 3.422 123.371 120.500 -0.918 0.000 2.725 169 R HA 0.149 4.516 4.340 0.044 0.000 0.277 169 R C -1.391 174.489 176.300 -0.701 0.000 0.987 169 R CA -1.314 54.473 56.100 -0.522 0.000 0.901 169 R CB 0.923 31.037 30.300 -0.309 0.000 1.207 169 R HN 0.899 nan 8.270 nan 0.000 0.463 170 H N 0.043 118.951 119.070 -0.271 0.000 3.064 170 H HA 0.160 4.742 4.556 0.044 0.000 0.329 170 H C 1.321 176.558 175.328 -0.152 0.000 1.020 170 H CA 2.540 58.522 56.048 -0.110 0.000 1.402 170 H CB 0.362 30.080 29.762 -0.073 0.000 1.379 170 H HN 0.877 nan 8.280 nan 0.000 0.594 171 G N 3.123 111.395 108.800 -0.879 0.000 2.284 171 G HA2 -0.260 3.727 3.960 0.044 0.000 0.230 171 G HA3 -0.260 3.727 3.960 0.044 0.000 0.230 171 G C 0.184 174.918 174.900 -0.277 0.000 1.021 171 G CA 0.213 44.990 45.100 -0.539 0.000 0.619 171 G HN 0.748 nan 8.290 nan 0.000 0.510 172 Q N 1.988 121.591 119.800 -0.329 0.000 2.368 172 Q HA 0.457 4.824 4.340 0.044 0.000 0.237 172 Q C -2.115 173.898 176.000 0.022 0.000 0.987 172 Q CA -1.238 54.440 55.803 -0.210 0.000 0.896 172 Q CB 0.959 29.471 28.738 -0.378 0.000 1.241 172 Q HN 0.373 nan 8.270 nan 0.000 0.485 173 P HA 0.160 nan 4.420 nan 0.000 0.277 173 P C -0.711 176.732 177.300 0.238 0.000 1.240 173 P CA -0.113 63.059 63.100 0.120 0.000 0.798 173 P CB 0.732 32.471 31.700 0.065 0.000 0.979 174 I N 3.299 123.993 120.570 0.205 0.000 2.396 174 I HA 0.141 4.338 4.170 0.044 0.000 0.289 174 I C -1.859 174.334 176.117 0.126 0.000 1.056 174 I CA -2.137 59.263 61.300 0.167 0.000 1.365 174 I CB 0.086 38.089 38.000 0.006 0.000 1.407 174 I HN 0.149 nan 8.210 nan 0.000 0.509 175 P HA 0.028 nan 4.420 nan 0.000 0.263 175 P C -0.597 176.745 177.300 0.069 0.000 1.175 175 P CA 0.130 63.283 63.100 0.089 0.000 0.761 175 P CB 0.368 32.120 31.700 0.087 0.000 0.794 176 R N 1.562 122.089 120.500 0.045 0.000 2.490 176 R HA 0.497 4.863 4.340 0.044 0.000 0.278 176 R C -0.536 175.760 176.300 -0.006 0.000 1.069 176 R CA -0.651 55.471 56.100 0.037 0.000 1.080 176 R CB 0.688 31.004 30.300 0.028 0.000 1.030 176 R HN 0.247 nan 8.270 nan 0.000 0.491 177 V N 1.497 121.391 119.914 -0.034 0.000 2.709 177 V HA 0.135 4.281 4.120 0.044 0.000 0.308 177 V C -0.441 175.517 176.094 -0.227 0.000 1.062 177 V CA -0.857 61.338 62.300 -0.174 0.000 0.901 177 V CB 2.028 33.697 31.823 -0.256 0.000 1.003 177 V HN 0.741 nan 8.190 nan 0.000 0.425 178 E N 3.241 123.319 120.200 -0.202 0.000 2.105 178 E HA 0.327 4.703 4.350 0.044 0.000 0.285 178 E C -1.321 175.177 176.600 -0.169 0.000 1.055 178 E CA -0.316 56.017 56.400 -0.113 0.000 0.843 178 E CB 0.475 30.137 29.700 -0.063 0.000 1.067 178 E HN 0.555 nan 8.360 nan 0.000 0.398 179 Y N 3.561 123.877 120.300 0.025 0.000 2.336 179 Y HA 0.116 4.693 4.550 0.045 0.000 0.331 179 Y C 0.926 176.849 175.900 0.039 0.000 1.211 179 Y CA -0.233 57.901 58.100 0.056 0.000 1.346 179 Y CB 0.756 39.230 38.460 0.024 0.000 1.271 179 Y HN 0.449 nan 8.280 nan 0.000 0.538 180 M N 1.829 121.546 119.600 0.195 0.000 2.202 180 M HA 0.053 4.560 4.480 0.044 0.000 0.316 180 M C 1.278 177.656 176.300 0.131 0.000 1.138 180 M CA -0.318 55.058 55.300 0.127 0.000 1.151 180 M CB 0.619 33.288 32.600 0.114 0.000 1.422 180 M HN 0.675 nan 8.290 nan 0.000 0.471 181 E N 1.100 121.354 120.200 0.089 0.000 2.118 181 E HA -0.196 4.181 4.350 0.044 0.000 0.195 181 E C 1.642 178.293 176.600 0.084 0.000 0.992 181 E CA 1.715 58.161 56.400 0.077 0.000 0.804 181 E CB -0.192 29.541 29.700 0.055 0.000 0.741 181 E HN 0.610 nan 8.360 nan 0.000 0.458 182 E N 0.867 121.120 120.200 0.087 0.000 2.110 182 E HA -0.148 4.229 4.350 0.044 0.000 0.193 182 E C 1.981 178.645 176.600 0.107 0.000 0.988 182 E CA 1.063 57.511 56.400 0.080 0.000 0.804 182 E CB -0.106 29.635 29.700 0.069 0.000 0.745 182 E HN 0.388 nan 8.360 nan 0.000 0.458 183 E N 0.499 120.794 120.200 0.158 0.000 2.072 183 E HA -0.114 4.262 4.350 0.044 0.000 0.190 183 E C 1.865 178.556 176.600 0.153 0.000 0.982 183 E CA 0.812 57.333 56.400 0.201 0.000 0.803 183 E CB -0.032 29.869 29.700 0.335 0.000 0.755 183 E HN 0.143 nan 8.360 nan 0.000 0.453 184 K N 0.999 121.473 120.400 0.123 0.000 2.097 184 K HA -0.113 4.234 4.320 0.044 0.000 0.206 184 K C 2.068 178.751 176.600 0.139 0.000 1.049 184 K CA 0.926 57.268 56.287 0.091 0.000 0.933 184 K CB 0.027 32.564 32.500 0.062 0.000 0.717 184 K HN -0.006 nan 8.250 nan 0.000 0.442 185 K N 0.155 120.618 120.400 0.106 0.000 2.026 185 K HA -0.091 4.255 4.320 0.044 0.000 0.208 185 K C 2.215 178.867 176.600 0.086 0.000 1.048 185 K CA 1.593 57.929 56.287 0.082 0.000 0.929 185 K CB -0.208 32.324 32.500 0.054 0.000 0.713 185 K HN 0.122 nan 8.250 nan 0.000 0.439 186 T N 1.137 115.752 114.554 0.101 0.000 2.684 186 T HA -0.203 4.174 4.350 0.044 0.000 0.267 186 T C 1.280 176.052 174.700 0.121 0.000 1.036 186 T CA 1.321 63.478 62.100 0.095 0.000 1.148 186 T CB -0.357 68.578 68.868 0.112 0.000 0.863 186 T HN 0.480 nan 8.240 nan 0.000 0.436 187 W N 2.202 123.490 121.300 -0.020 0.000 2.338 187 W HA -0.130 4.555 4.660 0.042 0.000 0.304 187 W C 2.216 178.732 176.519 -0.005 0.000 1.212 187 W CA 1.283 58.607 57.345 -0.036 0.000 1.264 187 W CB -0.957 28.424 29.460 -0.131 0.000 1.142 187 W HN 0.348 nan 8.180 nan 0.000 0.512 188 G N 0.559 109.412 108.800 0.089 0.000 2.440 188 G HA2 -0.289 3.697 3.960 0.044 0.000 0.218 188 G HA3 -0.289 3.697 3.960 0.044 0.000 0.218 188 G C 1.484 176.345 174.900 -0.065 0.000 1.154 188 G CA 1.859 46.947 45.100 -0.020 0.000 0.767 188 G HN 0.310 nan 8.290 nan 0.000 0.552 189 T N 0.771 115.295 114.554 -0.051 0.000 2.708 189 T HA -0.107 4.269 4.350 0.044 0.000 0.266 189 T C 2.557 177.179 174.700 -0.130 0.000 1.037 189 T CA 1.273 63.326 62.100 -0.078 0.000 1.146 189 T CB -0.303 68.531 68.868 -0.057 0.000 0.865 189 T HN 0.058 nan 8.240 nan 0.000 0.435 190 V N 0.951 120.778 119.914 -0.145 0.000 2.295 190 V HA -0.125 4.021 4.120 0.044 0.000 0.246 190 V C 1.981 177.933 176.094 -0.237 0.000 1.049 190 V CA 1.638 63.828 62.300 -0.183 0.000 1.024 190 V CB -0.734 30.992 31.823 -0.162 0.000 0.648 190 V HN 0.409 nan 8.190 nan 0.000 0.447 191 F N 0.904 120.535 119.950 -0.532 0.000 2.069 191 F HA -0.201 4.353 4.527 0.045 0.000 0.298 191 F C 2.483 178.118 175.800 -0.275 0.000 1.113 191 F CA 1.984 59.691 58.000 -0.488 0.000 1.214 191 F CB -0.182 38.428 39.000 -0.650 0.000 0.978 191 F HN -0.026 nan 8.300 nan 0.000 0.474 192 K N -0.596 119.812 120.400 0.013 0.000 2.057 192 K HA -0.143 4.204 4.320 0.044 0.000 0.206 192 K C 2.139 178.623 176.600 -0.193 0.000 1.050 192 K CA 1.875 58.128 56.287 -0.057 0.000 0.935 192 K CB -0.559 31.928 32.500 -0.021 0.000 0.715 192 K HN 0.470 nan 8.250 nan 0.000 0.439 193 T N -0.206 114.200 114.554 -0.246 0.000 2.812 193 T HA -0.065 4.311 4.350 0.044 0.000 0.264 193 T C 2.061 176.617 174.700 -0.240 0.000 1.042 193 T CA 0.730 62.624 62.100 -0.344 0.000 1.140 193 T CB -0.338 68.182 68.868 -0.580 0.000 0.870 193 T HN 0.050 nan 8.240 nan 0.000 0.445 194 L N 0.522 121.563 121.223 -0.303 0.000 2.072 194 L HA 0.085 4.452 4.340 0.044 0.000 0.205 194 L C 3.070 179.352 176.870 -0.979 0.000 1.079 194 L CA 1.298 55.849 54.840 -0.481 0.000 0.752 194 L CB -0.464 41.326 42.059 -0.449 0.000 0.906 194 L HN 0.247 nan 8.230 nan 0.000 0.436 195 K N 0.163 120.069 120.400 -0.823 0.000 2.113 195 K HA -0.234 4.113 4.320 0.044 0.000 0.208 195 K C 2.246 178.513 176.600 -0.556 0.000 1.047 195 K CA 1.753 57.569 56.287 -0.785 0.000 0.928 195 K CB -0.078 32.094 32.500 -0.547 0.000 0.716 195 K HN 0.393 nan 8.250 nan 0.000 0.446 196 S N 0.272 115.745 115.700 -0.378 0.000 2.465 196 S HA -0.122 4.374 4.470 0.044 0.000 0.241 196 S C 1.731 176.165 174.600 -0.276 0.000 1.000 196 S CA 0.954 59.017 58.200 -0.229 0.000 0.964 196 S CB -0.272 62.863 63.200 -0.108 0.000 0.763 196 S HN 0.327 nan 8.310 nan 0.000 0.512 197 L N -1.192 119.747 121.223 -0.474 0.000 2.463 197 L HA 0.219 4.585 4.340 0.044 0.000 0.219 197 L C 2.037 178.729 176.870 -0.298 0.000 1.088 197 L CA 0.206 54.754 54.840 -0.486 0.000 0.849 197 L CB -0.406 41.215 42.059 -0.730 0.000 1.012 197 L HN 0.187 nan 8.230 nan 0.000 0.468 198 Y N 1.570 121.678 120.300 -0.319 0.000 2.165 198 Y HA -0.267 4.309 4.550 0.043 0.000 0.286 198 Y C 2.643 178.421 175.900 -0.203 0.000 1.155 198 Y CA 1.043 58.930 58.100 -0.354 0.000 1.164 198 Y CB -0.833 37.318 38.460 -0.515 0.000 0.978 198 Y HN 0.233 nan 8.280 nan 0.000 0.513 199 K N -0.065 120.345 120.400 0.016 0.000 2.209 199 K HA -0.136 4.211 4.320 0.044 0.000 0.204 199 K C 1.569 178.177 176.600 0.012 0.000 1.048 199 K CA 1.959 58.253 56.287 0.013 0.000 0.940 199 K CB -0.875 31.629 32.500 0.007 0.000 0.729 199 K HN 0.478 nan 8.250 nan 0.000 0.451 200 T N -2.430 112.146 114.554 0.038 0.000 3.039 200 T HA 0.076 4.453 4.350 0.044 0.000 0.250 200 T C 1.299 175.951 174.700 -0.080 0.000 1.052 200 T CA 0.330 62.434 62.100 0.007 0.000 1.125 200 T CB -0.143 68.748 68.868 0.039 0.000 0.908 200 T HN 0.289 nan 8.240 nan 0.000 0.473 201 H N 1.708 120.699 119.070 -0.132 0.000 2.604 201 H HA 0.695 5.278 4.556 0.045 0.000 0.273 201 H C 1.249 176.477 175.328 -0.166 0.000 0.971 201 H CA -0.028 55.924 56.048 -0.160 0.000 1.249 201 H CB -0.137 29.501 29.762 -0.207 0.000 1.449 201 H HN 0.564 nan 8.280 nan 0.000 0.512 202 A N 1.102 123.887 122.820 -0.058 0.000 2.340 202 A HA 0.374 4.720 4.320 0.044 0.000 0.268 202 A C 0.720 178.254 177.584 -0.083 0.000 1.100 202 A CA -0.300 51.625 52.037 -0.186 0.000 0.803 202 A CB -0.102 18.609 19.000 -0.482 0.000 1.043 202 A HN 0.603 nan 8.150 nan 0.000 0.488 203 C N 1.016 120.296 119.300 -0.034 0.000 2.705 203 C HA 0.282 4.768 4.460 0.044 0.000 0.382 203 C C 1.515 176.555 174.990 0.083 0.000 1.322 203 C CA -0.083 58.962 59.018 0.045 0.000 2.290 203 C CB -0.893 26.905 27.740 0.097 0.000 2.650 203 C HN 0.931 nan 8.230 nan 0.000 0.695 204 Y N 1.593 121.896 120.300 0.006 0.000 2.114 204 Y HA -0.162 4.415 4.550 0.045 0.000 0.282 204 Y C 2.307 178.261 175.900 0.091 0.000 1.165 204 Y CA 2.684 60.800 58.100 0.028 0.000 1.148 204 Y CB -0.400 38.045 38.460 -0.025 0.000 0.972 204 Y HN 0.834 nan 8.280 nan 0.000 0.504 205 E N -0.942 119.323 120.200 0.108 0.000 2.118 205 E HA -0.250 4.126 4.350 0.044 0.000 0.195 205 E C 1.867 178.469 176.600 0.003 0.000 0.992 205 E CA 1.661 58.115 56.400 0.091 0.000 0.804 205 E CB -0.643 29.195 29.700 0.229 0.000 0.741 205 E HN 0.696 nan 8.360 nan 0.000 0.458 206 Y N 1.503 121.730 120.300 -0.122 0.000 2.133 206 Y HA -0.158 4.418 4.550 0.043 0.000 0.287 206 Y C 1.729 177.523 175.900 -0.176 0.000 1.134 206 Y CA 1.540 59.527 58.100 -0.188 0.000 1.133 206 Y CB -0.136 38.159 38.460 -0.275 0.000 0.987 206 Y HN 0.010 nan 8.280 nan 0.000 0.502 207 N N -0.701 118.045 118.700 0.076 0.000 2.289 207 N HA -0.207 4.559 4.740 0.044 0.000 0.184 207 N C 1.704 177.165 175.510 -0.081 0.000 1.016 207 N CA 1.548 54.606 53.050 0.013 0.000 0.872 207 N CB -0.641 37.832 38.487 -0.024 0.000 0.973 207 N HN 0.567 nan 8.380 nan 0.000 0.433 208 H N 0.476 119.340 119.070 -0.344 0.000 2.389 208 H HA 0.033 4.616 4.556 0.045 0.000 0.299 208 H C 1.819 177.067 175.328 -0.134 0.000 1.081 208 H CA 1.176 57.027 56.048 -0.328 0.000 1.345 208 H CB -0.136 29.310 29.762 -0.527 0.000 1.393 208 H HN 0.077 nan 8.280 nan 0.000 0.520 209 I N -0.682 119.727 120.570 -0.269 0.000 3.228 209 I HA -0.004 4.192 4.170 0.044 0.000 0.279 209 I C 1.640 177.596 176.117 -0.268 0.000 1.221 209 I CA 0.313 61.445 61.300 -0.281 0.000 1.458 209 I CB -0.547 37.354 38.000 -0.166 0.000 1.105 209 I HN 0.235 nan 8.210 nan 0.000 0.445 210 F N 2.588 122.302 119.950 -0.392 0.000 2.091 210 F HA -0.164 4.389 4.527 0.043 0.000 0.299 210 F C -0.583 175.076 175.800 -0.236 0.000 1.103 210 F CA 2.064 59.839 58.000 -0.375 0.000 1.228 210 F CB -1.644 37.200 39.000 -0.261 0.000 0.984 210 F HN 0.117 nan 8.300 nan 0.000 0.477 211 P HA -0.192 nan 4.420 nan 0.000 0.216 211 P C 1.979 179.181 177.300 -0.162 0.000 1.150 211 P CA 1.725 64.783 63.100 -0.071 0.000 0.837 211 P CB -0.136 31.558 31.700 -0.010 0.000 0.786 212 L N -1.792 119.352 121.223 -0.132 0.000 2.083 212 L HA -0.153 4.213 4.340 0.044 0.000 0.209 212 L C 2.440 179.194 176.870 -0.193 0.000 1.083 212 L CA 1.237 56.099 54.840 0.036 0.000 0.752 212 L CB -0.998 41.214 42.059 0.254 0.000 0.899 212 L HN -0.010 nan 8.230 nan 0.000 0.433 213 L N -0.315 120.542 121.223 -0.609 0.000 2.046 213 L HA -0.201 4.165 4.340 0.044 0.000 0.208 213 L C 2.570 179.056 176.870 -0.640 0.000 1.077 213 L CA 1.335 55.532 54.840 -1.072 0.000 0.747 213 L CB -0.437 40.556 42.059 -1.777 0.000 0.896 213 L HN 0.289 nan 8.230 nan 0.000 0.432 214 E N -0.038 119.877 120.200 -0.474 0.000 2.077 214 E HA -0.271 4.106 4.350 0.044 0.000 0.193 214 E C 2.138 178.654 176.600 -0.140 0.000 0.989 214 E CA 1.216 57.528 56.400 -0.147 0.000 0.800 214 E CB -0.004 29.664 29.700 -0.053 0.000 0.746 214 E HN 0.330 nan 8.360 nan 0.000 0.452 215 K N -0.045 120.201 120.400 -0.255 0.000 2.062 215 K HA -0.117 4.229 4.320 0.044 0.000 0.205 215 K C 1.304 177.622 176.600 -0.470 0.000 1.051 215 K CA 1.198 57.230 56.287 -0.425 0.000 0.941 215 K CB 0.111 32.201 32.500 -0.683 0.000 0.719 215 K HN 0.119 nan 8.250 nan 0.000 0.440 216 Y N -1.593 118.667 120.300 -0.067 0.000 2.462 216 Y HA 0.140 4.716 4.550 0.044 0.000 0.253 216 Y C 1.540 177.416 175.900 -0.038 0.000 1.095 216 Y CA -0.276 57.819 58.100 -0.009 0.000 1.283 216 Y CB 0.522 39.053 38.460 0.118 0.000 1.138 216 Y HN 0.078 nan 8.280 nan 0.000 0.522 217 C N -0.484 118.814 119.300 -0.003 0.000 3.104 217 C HA 0.547 5.034 4.460 0.044 0.000 0.284 217 C C 1.733 176.810 174.990 0.145 0.000 1.326 217 C CA 0.236 59.284 59.018 0.050 0.000 1.725 217 C CB -0.495 27.213 27.740 -0.053 0.000 2.156 217 C HN 0.782 nan 8.230 nan 0.000 0.638 218 G N 1.081 109.932 108.800 0.086 0.000 2.176 218 G HA2 -0.266 3.721 3.960 0.044 0.000 0.252 218 G HA3 -0.266 3.721 3.960 0.044 0.000 0.252 218 G C -0.175 174.789 174.900 0.106 0.000 1.024 218 G CA -0.374 44.755 45.100 0.047 0.000 0.755 218 G HN 0.415 nan 8.290 nan 0.000 0.507 219 F N 1.314 121.216 119.950 -0.081 0.000 2.512 219 F HA 0.569 5.126 4.527 0.050 0.000 0.350 219 F C 0.834 176.667 175.800 0.055 0.000 1.212 219 F CA -0.038 57.989 58.000 0.046 0.000 1.099 219 F CB 0.149 39.122 39.000 -0.045 0.000 1.238 219 F HN 0.430 nan 8.300 nan 0.000 0.600 220 H N 0.204 119.133 119.070 -0.235 0.000 3.042 220 H HA 0.250 4.832 4.556 0.043 0.000 0.346 220 H C 0.662 175.590 175.328 -0.666 0.000 1.294 220 H CA -0.687 55.081 56.048 -0.466 0.000 1.141 220 H CB 1.223 30.902 29.762 -0.138 0.000 1.872 220 H HN 0.449 nan 8.280 nan 0.000 0.541 221 E N 0.863 120.406 120.200 -1.096 0.000 2.171 221 E HA -0.173 4.204 4.350 0.044 0.000 0.197 221 E C 0.100 176.661 176.600 -0.065 0.000 0.997 221 E CA 1.531 57.590 56.400 -0.568 0.000 0.810 221 E CB 0.136 29.579 29.700 -0.428 0.000 0.738 221 E HN 0.514 nan 8.360 nan 0.000 0.467 222 D N 0.103 120.586 120.400 0.138 0.000 2.340 222 D HA 0.077 4.744 4.640 0.044 0.000 0.217 222 D C -0.340 176.001 176.300 0.068 0.000 1.081 222 D CA 0.171 54.271 54.000 0.167 0.000 0.842 222 D CB 0.005 40.938 40.800 0.221 0.000 0.934 222 D HN 0.042 nan 8.370 nan 0.000 0.511 223 N N 0.445 119.137 118.700 -0.014 0.000 2.397 223 N HA 0.265 5.031 4.740 0.044 0.000 0.291 223 N C -1.482 173.653 175.510 -0.625 0.000 1.065 223 N CA -0.439 52.486 53.050 -0.208 0.000 0.884 223 N CB 1.734 40.143 38.487 -0.129 0.000 1.551 223 N HN -0.208 nan 8.380 nan 0.000 0.487 224 I N 4.082 124.161 120.570 -0.819 0.000 2.337 224 I HA 0.321 4.518 4.170 0.044 0.000 0.291 224 I C -1.849 173.744 176.117 -0.873 0.000 1.046 224 I CA -1.931 58.529 61.300 -1.400 0.000 1.324 224 I CB 1.136 38.241 38.000 -1.490 0.000 1.409 224 I HN 0.409 nan 8.210 nan 0.000 0.494 225 P HA -0.010 nan 4.420 nan 0.000 0.266 225 P C -0.885 176.262 177.300 -0.255 0.000 1.195 225 P CA -0.207 62.624 63.100 -0.449 0.000 0.768 225 P CB 0.369 31.772 31.700 -0.494 0.000 0.838 226 Q N 2.025 121.779 119.800 -0.077 0.000 2.288 226 Q HA 0.173 4.540 4.340 0.044 0.000 0.254 226 Q C 1.409 177.431 176.000 0.036 0.000 0.932 226 Q CA -0.272 55.545 55.803 0.023 0.000 0.902 226 Q CB 0.914 29.682 28.738 0.051 0.000 1.203 226 Q HN 0.469 nan 8.270 nan 0.000 0.415 227 L N 1.169 122.425 121.223 0.056 0.000 2.079 227 L HA -0.255 4.112 4.340 0.044 0.000 0.210 227 L C 2.065 178.980 176.870 0.074 0.000 1.081 227 L CA 1.278 56.156 54.840 0.063 0.000 0.752 227 L CB -0.253 41.834 42.059 0.047 0.000 0.896 227 L HN 0.639 nan 8.230 nan 0.000 0.433 228 E N 0.804 121.046 120.200 0.069 0.000 2.058 228 E HA -0.231 4.146 4.350 0.044 0.000 0.194 228 E C 1.715 178.370 176.600 0.091 0.000 0.997 228 E CA 1.727 58.172 56.400 0.076 0.000 0.801 228 E CB -0.066 29.677 29.700 0.072 0.000 0.746 228 E HN 0.382 nan 8.360 nan 0.000 0.450 229 D N -0.418 120.037 120.400 0.091 0.000 2.117 229 D HA -0.121 4.546 4.640 0.044 0.000 0.197 229 D C 2.082 178.476 176.300 0.157 0.000 0.987 229 D CA 1.377 55.445 54.000 0.113 0.000 0.829 229 D CB -0.328 40.530 40.800 0.096 0.000 0.961 229 D HN 0.150 nan 8.370 nan 0.000 0.460 230 V N 0.849 120.853 119.914 0.151 0.000 2.343 230 V HA -0.221 3.926 4.120 0.044 0.000 0.247 230 V C 2.638 178.867 176.094 0.224 0.000 1.051 230 V CA 1.803 64.219 62.300 0.193 0.000 1.036 230 V CB -0.605 31.343 31.823 0.208 0.000 0.654 230 V HN 0.186 nan 8.190 nan 0.000 0.451 231 S N -0.911 114.892 115.700 0.172 0.000 2.359 231 S HA -0.259 4.238 4.470 0.044 0.000 0.224 231 S C 2.098 176.790 174.600 0.154 0.000 1.035 231 S CA 1.590 59.884 58.200 0.157 0.000 1.018 231 S CB -0.243 63.022 63.200 0.107 0.000 0.876 231 S HN 0.587 nan 8.310 nan 0.000 0.448 232 Q N -0.084 119.800 119.800 0.140 0.000 2.084 232 Q HA -0.094 4.272 4.340 0.044 0.000 0.202 232 Q C 1.863 177.932 176.000 0.115 0.000 0.978 232 Q CA 1.372 57.239 55.803 0.107 0.000 0.844 232 Q CB -0.785 28.009 28.738 0.093 0.000 0.898 232 Q HN 0.722 nan 8.270 nan 0.000 0.426 233 F N 1.074 121.039 119.950 0.026 0.000 2.102 233 F HA -0.187 4.368 4.527 0.046 0.000 0.298 233 F C 2.032 177.840 175.800 0.015 0.000 1.105 233 F CA 1.142 59.143 58.000 0.000 0.000 1.239 233 F CB -0.217 38.783 39.000 0.000 0.000 0.991 233 F HN -0.022 nan 8.300 nan 0.000 0.474 234 L N -0.161 121.226 121.223 0.273 0.000 2.083 234 L HA -0.242 4.124 4.340 0.044 0.000 0.209 234 L C 2.517 179.444 176.870 0.096 0.000 1.083 234 L CA 1.442 56.401 54.840 0.197 0.000 0.752 234 L CB -0.842 41.371 42.059 0.258 0.000 0.899 234 L HN 0.235 nan 8.230 nan 0.000 0.433 235 Q N -0.692 119.156 119.800 0.080 0.000 2.084 235 Q HA -0.192 4.175 4.340 0.044 0.000 0.202 235 Q C 2.146 178.135 176.000 -0.018 0.000 0.978 235 Q CA 2.035 57.865 55.803 0.044 0.000 0.844 235 Q CB -0.244 28.519 28.738 0.042 0.000 0.898 235 Q HN 0.450 nan 8.270 nan 0.000 0.426 236 T N -0.129 114.372 114.554 -0.088 0.000 2.915 236 T HA -0.130 4.247 4.350 0.044 0.000 0.269 236 T C 1.868 176.462 174.700 -0.175 0.000 1.071 236 T CA 0.941 62.949 62.100 -0.153 0.000 1.132 236 T CB -0.159 68.561 68.868 -0.246 0.000 0.878 236 T HN 0.383 nan 8.240 nan 0.000 0.479 237 C N 1.241 120.426 119.300 -0.191 0.000 2.522 237 C HA 0.098 4.585 4.460 0.044 0.000 0.280 237 C C 2.584 177.573 174.990 -0.001 0.000 1.303 237 C CA 1.125 60.064 59.018 -0.132 0.000 1.709 237 C CB -0.663 26.998 27.740 -0.131 0.000 2.071 237 C HN 0.749 nan 8.230 nan 0.000 0.492 238 T N -4.418 110.177 114.554 0.068 0.000 3.253 238 T HA 0.399 4.775 4.350 0.044 0.000 0.299 238 T C 1.133 175.906 174.700 0.121 0.000 0.927 238 T CA 1.034 63.214 62.100 0.134 0.000 0.926 238 T CB 0.091 69.118 68.868 0.266 0.000 1.183 238 T HN 0.899 nan 8.240 nan 0.000 0.557 239 G N 1.145 109.992 108.800 0.079 0.000 2.162 239 G HA2 -0.240 3.747 3.960 0.044 0.000 0.260 239 G HA3 -0.240 3.747 3.960 0.044 0.000 0.260 239 G C -0.136 174.775 174.900 0.019 0.000 0.976 239 G CA -0.138 44.983 45.100 0.035 0.000 0.655 239 G HN 0.569 nan 8.290 nan 0.000 0.533 240 F N 1.730 121.686 119.950 0.010 0.000 2.418 240 F HA 0.618 5.171 4.527 0.044 0.000 0.341 240 F C 1.290 177.082 175.800 -0.014 0.000 1.120 240 F CA 0.331 58.310 58.000 -0.036 0.000 1.232 240 F CB 0.726 39.677 39.000 -0.082 0.000 1.175 240 F HN 0.431 nan 8.300 nan 0.000 0.569 241 R N 3.920 124.502 120.500 0.136 0.000 2.836 241 R HA 0.777 5.144 4.340 0.044 0.000 0.269 241 R C -2.051 174.327 176.300 0.130 0.000 1.010 241 R CA -0.989 55.185 56.100 0.123 0.000 0.930 241 R CB 1.429 31.773 30.300 0.073 0.000 1.218 241 R HN 0.603 nan 8.270 nan 0.000 0.473 242 L N 0.680 121.964 121.223 0.101 0.000 2.332 242 L HA 0.662 5.028 4.340 0.044 0.000 0.269 242 L C 0.065 176.887 176.870 -0.080 0.000 1.016 242 L CA -1.201 53.681 54.840 0.070 0.000 0.809 242 L CB 1.615 43.740 42.059 0.111 0.000 1.280 242 L HN 0.612 nan 8.230 nan 0.000 0.447 243 R N 2.055 122.446 120.500 -0.183 0.000 2.533 243 R HA 0.407 4.774 4.340 0.044 0.000 0.288 243 R C -2.775 173.357 176.300 -0.280 0.000 1.039 243 R CA -1.591 54.298 56.100 -0.351 0.000 0.909 243 R CB 2.767 32.884 30.300 -0.305 0.000 1.195 243 R HN 0.287 nan 8.270 nan 0.000 0.438 244 P HA 0.047 nan 4.420 nan 0.000 0.271 244 P C -0.951 176.359 177.300 0.016 0.000 1.216 244 P CA -0.191 62.832 63.100 -0.129 0.000 0.776 244 P CB 1.609 33.238 31.700 -0.118 0.000 0.881 245 V N 2.397 122.367 119.914 0.093 0.000 2.789 245 V HA 0.491 4.637 4.120 0.044 0.000 0.311 245 V C 1.123 177.333 176.094 0.193 0.000 1.073 245 V CA -0.222 62.181 62.300 0.171 0.000 0.921 245 V CB 1.668 33.609 31.823 0.197 0.000 1.009 245 V HN 0.681 nan 8.190 nan 0.000 0.426 246 A N 4.563 127.504 122.820 0.202 0.000 1.841 246 A HA 0.449 4.796 4.320 0.044 0.000 0.214 246 A C 1.241 178.944 177.584 0.199 0.000 1.195 246 A CA 1.747 53.906 52.037 0.203 0.000 0.611 246 A CB -0.785 18.319 19.000 0.174 0.000 0.835 246 A HN 1.557 nan 8.150 nan 0.000 0.443 247 G N -2.314 106.577 108.800 0.151 0.000 3.039 247 G HA2 0.472 4.458 3.960 0.044 0.000 0.202 247 G HA3 0.472 4.458 3.960 0.044 0.000 0.202 247 G C -1.457 173.501 174.900 0.096 0.000 1.151 247 G CA -0.565 44.613 45.100 0.131 0.000 0.836 247 G HN 0.156 nan 8.290 nan 0.000 0.598 248 L N 1.518 122.779 121.223 0.063 0.000 2.361 248 L HA 0.458 4.824 4.340 0.044 0.000 0.278 248 L C 0.406 177.275 176.870 -0.002 0.000 1.113 248 L CA 0.031 54.886 54.840 0.025 0.000 0.849 248 L CB 0.514 42.589 42.059 0.028 0.000 1.155 248 L HN 0.260 nan 8.230 nan 0.000 0.452 249 L N 1.988 123.188 121.223 -0.038 0.000 2.439 249 L HA 0.424 4.790 4.340 0.044 0.000 0.259 249 L C 0.876 177.703 176.870 -0.072 0.000 1.129 249 L CA -0.580 54.207 54.840 -0.088 0.000 0.803 249 L CB 1.362 43.311 42.059 -0.183 0.000 1.161 249 L HN 0.770 nan 8.230 nan 0.000 0.462 250 S N -0.063 115.583 115.700 -0.089 0.000 2.589 250 S HA 0.052 4.549 4.470 0.044 0.000 0.265 250 S C 1.027 175.608 174.600 -0.033 0.000 1.342 250 S CA -0.488 57.685 58.200 -0.046 0.000 1.005 250 S CB 1.228 64.406 63.200 -0.036 0.000 0.909 250 S HN 0.594 nan 8.310 nan 0.000 0.555 251 S N 0.717 116.423 115.700 0.010 0.000 2.382 251 S HA -0.111 4.385 4.470 0.044 0.000 0.228 251 S C 1.955 176.581 174.600 0.043 0.000 1.027 251 S CA 1.107 59.336 58.200 0.048 0.000 0.991 251 S CB -0.534 62.704 63.200 0.063 0.000 0.823 251 S HN 0.759 nan 8.310 nan 0.000 0.469 252 R N 1.179 121.693 120.500 0.023 0.000 2.096 252 R HA -0.159 4.207 4.340 0.044 0.000 0.240 252 R C 1.336 177.602 176.300 -0.056 0.000 1.139 252 R CA 1.969 58.086 56.100 0.029 0.000 0.952 252 R CB -0.318 30.026 30.300 0.073 0.000 0.854 252 R HN 0.299 nan 8.270 nan 0.000 0.436 253 D N -0.453 119.790 120.400 -0.262 0.000 2.149 253 D HA -0.140 4.526 4.640 0.044 0.000 0.201 253 D C 1.571 177.481 176.300 -0.650 0.000 0.972 253 D CA 0.838 54.327 54.000 -0.852 0.000 0.835 253 D CB -0.309 39.591 40.800 -1.500 0.000 0.966 253 D HN 0.195 nan 8.370 nan 0.000 0.476 254 F N 1.531 121.219 119.950 -0.437 0.000 2.102 254 F HA -0.091 4.462 4.527 0.044 0.000 0.298 254 F C 2.108 177.880 175.800 -0.046 0.000 1.105 254 F CA 1.134 58.975 58.000 -0.264 0.000 1.239 254 F CB -0.278 38.587 39.000 -0.225 0.000 0.991 254 F HN -0.146 nan 8.300 nan 0.000 0.474 255 L N -0.270 120.885 121.223 -0.114 0.000 2.093 255 L HA -0.095 4.272 4.340 0.044 0.000 0.208 255 L C 2.798 179.652 176.870 -0.027 0.000 1.085 255 L CA 1.143 55.932 54.840 -0.085 0.000 0.755 255 L CB -1.631 40.447 42.059 0.033 0.000 0.904 255 L HN 0.339 nan 8.230 nan 0.000 0.435 256 G N 0.134 108.965 108.800 0.051 0.000 2.469 256 G HA2 -0.246 3.740 3.960 0.044 0.000 0.219 256 G HA3 -0.246 3.740 3.960 0.044 0.000 0.219 256 G C 1.598 176.677 174.900 0.299 0.000 1.150 256 G CA 0.815 46.034 45.100 0.199 0.000 0.763 256 G HN 0.487 nan 8.290 nan 0.000 0.561 257 G N 0.862 109.851 108.800 0.315 0.000 2.450 257 G HA2 -0.168 3.818 3.960 0.044 0.000 0.220 257 G HA3 -0.168 3.818 3.960 0.044 0.000 0.220 257 G C 1.760 176.735 174.900 0.125 0.000 1.130 257 G CA 0.783 46.063 45.100 0.301 0.000 0.760 257 G HN 0.456 nan 8.290 nan 0.000 0.557 258 L N 0.549 121.788 121.223 0.027 0.000 2.191 258 L HA -0.022 4.345 4.340 0.044 0.000 0.212 258 L C 3.298 180.094 176.870 -0.123 0.000 1.103 258 L CA 0.706 55.556 54.840 0.017 0.000 0.769 258 L CB -0.365 41.757 42.059 0.105 0.000 0.908 258 L HN 0.290 nan 8.230 nan 0.000 0.438 259 A N -0.104 122.637 122.820 -0.131 0.000 2.019 259 A HA -0.150 4.196 4.320 0.044 0.000 0.219 259 A C 1.640 178.684 177.584 -0.899 0.000 1.164 259 A CA 1.398 53.191 52.037 -0.406 0.000 0.644 259 A CB -0.567 18.188 19.000 -0.408 0.000 0.805 259 A HN 0.406 nan 8.150 nan 0.000 0.449 260 F N -1.225 118.335 119.950 -0.651 0.000 2.641 260 F HA 0.319 4.873 4.527 0.045 0.000 0.302 260 F C 0.886 176.223 175.800 -0.771 0.000 1.098 260 F CA -0.194 57.236 58.000 -0.950 0.000 1.318 260 F CB 0.000 38.684 39.000 -0.528 0.000 1.035 260 F HN 0.082 nan 8.300 nan 0.000 0.551 261 R N 0.306 120.387 120.500 -0.698 0.000 3.422 261 R HA -0.134 4.232 4.340 0.044 0.000 0.267 261 R C -1.165 174.520 176.300 -1.024 0.000 1.074 261 R CA 0.137 55.419 56.100 -1.363 0.000 0.718 261 R CB -2.156 27.410 30.300 -1.224 0.000 1.157 261 R HN 0.066 nan 8.270 nan 0.000 0.440 262 V N 1.510 121.170 119.914 -0.424 0.000 2.448 262 V HA 0.443 4.590 4.120 0.044 0.000 0.295 262 V C -0.266 175.830 176.094 0.002 0.000 1.025 262 V CA -0.648 61.557 62.300 -0.160 0.000 0.859 262 V CB 1.610 33.337 31.823 -0.159 0.000 0.988 262 V HN 0.204 nan 8.190 nan 0.000 0.431 263 F N 4.507 124.401 119.950 -0.094 0.000 2.402 263 F HA 0.578 5.131 4.527 0.044 0.000 0.355 263 F C 0.214 175.984 175.800 -0.049 0.000 1.123 263 F CA -0.703 57.245 58.000 -0.088 0.000 1.021 263 F CB 0.752 39.618 39.000 -0.223 0.000 1.160 263 F HN 0.585 nan 8.300 nan 0.000 0.451 264 H N 5.196 123.976 119.070 -0.483 0.000 2.878 264 H HA 0.283 4.865 4.556 0.043 0.000 0.290 264 H C -0.364 174.604 175.328 -0.600 0.000 1.065 264 H CA 0.335 56.198 56.048 -0.308 0.000 1.477 264 H CB 0.581 30.317 29.762 -0.043 0.000 1.484 264 H HN 0.715 nan 8.280 nan 0.000 0.504 265 C N 4.552 123.713 119.300 -0.231 0.000 2.379 265 C HA 0.469 4.956 4.460 0.044 0.000 0.323 265 C C 0.570 175.549 174.990 -0.019 0.000 1.262 265 C CA -0.538 58.421 59.018 -0.099 0.000 1.581 265 C CB -0.270 27.541 27.740 0.120 0.000 2.221 265 C HN 1.001 nan 8.230 nan 0.000 0.497 266 T N 2.398 116.934 114.554 -0.030 0.000 2.899 266 T HA 0.234 4.610 4.350 0.044 0.000 0.295 266 T C 0.370 174.927 174.700 -0.238 0.000 1.033 266 T CA -0.055 61.943 62.100 -0.171 0.000 1.084 266 T CB 1.331 69.921 68.868 -0.462 0.000 0.979 266 T HN 0.885 nan 8.240 nan 0.000 0.532 267 Q N 0.247 119.861 119.800 -0.309 0.000 2.280 267 Q HA 0.163 4.529 4.340 0.044 0.000 0.244 267 Q C -0.311 175.223 176.000 -0.776 0.000 0.847 267 Q CA -0.507 55.108 55.803 -0.314 0.000 0.945 267 Q CB 0.335 29.049 28.738 -0.040 0.000 1.115 267 Q HN 0.863 nan 8.270 nan 0.000 0.513 268 Y N -0.617 119.201 120.300 -0.804 0.000 2.295 268 Y HA 0.502 5.076 4.550 0.040 0.000 0.331 268 Y C -0.312 175.446 175.900 -0.238 0.000 1.311 268 Y CA -1.264 56.268 58.100 -0.947 0.000 1.430 268 Y CB 0.397 38.588 38.460 -0.449 0.000 1.339 268 Y HN -0.008 nan 8.280 nan 0.000 0.552 269 I N 1.807 122.508 120.570 0.218 0.000 2.846 269 I HA 0.418 4.615 4.170 0.044 0.000 0.307 269 I C -0.212 176.231 176.117 0.543 0.000 1.053 269 I CA -1.606 59.871 61.300 0.295 0.000 1.050 269 I CB 1.558 39.702 38.000 0.241 0.000 1.239 269 I HN 0.940 nan 8.210 nan 0.000 0.439 270 R N 4.775 125.531 120.500 0.425 0.000 2.811 270 R HA 0.077 4.444 4.340 0.044 0.000 0.265 270 R C -0.075 176.441 176.300 0.360 0.000 1.026 270 R CA -0.328 56.020 56.100 0.413 0.000 1.142 270 R CB 0.095 30.531 30.300 0.227 0.000 1.027 270 R HN 0.652 nan 8.270 nan 0.000 0.465 271 H N 0.393 119.494 119.070 0.053 0.000 2.897 271 H HA -0.025 4.549 4.556 0.030 0.000 0.347 271 H C 1.097 176.422 175.328 -0.005 0.000 1.068 271 H CA 0.939 56.853 56.048 -0.224 0.000 1.426 271 H CB 1.165 30.631 29.762 -0.494 0.000 1.410 271 H HN 0.877 nan 8.280 nan 0.000 0.597 272 G N 2.384 110.888 108.800 -0.494 0.000 2.509 272 G HA2 -0.261 3.726 3.960 0.044 0.000 0.218 272 G HA3 -0.261 3.726 3.960 0.044 0.000 0.218 272 G C 1.648 176.464 174.900 -0.140 0.000 1.124 272 G CA 0.682 45.642 45.100 -0.233 0.000 0.776 272 G HN 0.649 nan 8.290 nan 0.000 0.547 273 S N -0.403 115.233 115.700 -0.107 0.000 2.447 273 S HA 0.073 4.570 4.470 0.044 0.000 0.233 273 S C 1.109 175.761 174.600 0.087 0.000 1.006 273 S CA 0.695 58.948 58.200 0.089 0.000 0.957 273 S CB 0.088 63.455 63.200 0.279 0.000 0.773 273 S HN 0.298 nan 8.310 nan 0.000 0.507 274 K N 1.655 122.120 120.400 0.109 0.000 2.920 274 K HA 0.303 4.650 4.320 0.044 0.000 0.175 274 K C -2.442 174.227 176.600 0.116 0.000 1.099 274 K CA -1.742 54.612 56.287 0.112 0.000 0.939 274 K CB 1.875 34.473 32.500 0.164 0.000 1.148 274 K HN 0.099 nan 8.250 nan 0.000 0.613 275 P HA -0.169 nan 4.420 nan 0.000 0.219 275 P C 0.674 178.005 177.300 0.052 0.000 1.146 275 P CA 1.163 64.293 63.100 0.050 0.000 0.808 275 P CB 0.195 31.902 31.700 0.013 0.000 0.779 276 M N -2.221 117.419 119.600 0.067 0.000 2.453 276 M HA 0.176 4.682 4.480 0.044 0.000 0.239 276 M C 0.070 176.476 176.300 0.177 0.000 1.151 276 M CA -0.298 55.046 55.300 0.075 0.000 0.989 276 M CB -0.836 31.784 32.600 0.032 0.000 1.548 276 M HN -0.069 nan 8.290 nan 0.000 0.479 277 Y N -0.503 119.816 120.300 0.033 0.000 2.470 277 Y HA 0.549 5.124 4.550 0.042 0.000 0.341 277 Y C -1.042 174.885 175.900 0.044 0.000 1.021 277 Y CA -0.868 57.255 58.100 0.039 0.000 1.025 277 Y CB 1.804 40.272 38.460 0.013 0.000 1.266 277 Y HN -0.045 nan 8.280 nan 0.000 0.448 278 T N 7.628 121.692 114.554 -0.816 0.000 3.105 278 T HA 0.372 4.748 4.350 0.044 0.000 0.321 278 T C -2.729 171.486 174.700 -0.808 0.000 1.135 278 T CA -1.454 60.241 62.100 -0.675 0.000 1.053 278 T CB 1.632 70.401 68.868 -0.164 0.000 1.133 278 T HN 0.558 nan 8.240 nan 0.000 0.463 279 P HA 0.233 nan 4.420 nan 0.000 0.257 279 P C -0.208 177.075 177.300 -0.028 0.000 1.325 279 P CA 0.113 63.065 63.100 -0.246 0.000 0.850 279 P CB 0.023 31.690 31.700 -0.054 0.000 1.324 280 E N -0.718 119.476 120.200 -0.011 0.000 2.439 280 E HA 0.452 4.828 4.350 0.044 0.000 0.279 280 E C -3.269 173.376 176.600 0.075 0.000 1.077 280 E CA -2.348 54.109 56.400 0.094 0.000 0.849 280 E CB 0.548 30.377 29.700 0.215 0.000 1.408 280 E HN -0.231 nan 8.360 nan 0.000 0.457 281 P HA 0.174 nan 4.420 nan 0.000 0.274 281 P C -1.048 176.345 177.300 0.154 0.000 1.237 281 P CA 0.253 63.403 63.100 0.083 0.000 0.793 281 P CB 0.702 32.523 31.700 0.202 0.000 0.977 282 D N 0.034 120.503 120.400 0.114 0.000 2.677 282 D HA 0.085 4.751 4.640 0.044 0.000 0.298 282 D C 0.805 177.077 176.300 -0.047 0.000 1.250 282 D CA -0.724 53.205 54.000 -0.118 0.000 0.888 282 D CB 0.642 41.527 40.800 0.140 0.000 1.397 282 D HN 0.232 nan 8.370 nan 0.000 0.461 283 I N 0.423 120.910 120.570 -0.139 0.000 2.335 283 I HA -0.235 3.961 4.170 0.044 0.000 0.251 283 I C 1.931 178.174 176.117 0.210 0.000 1.129 283 I CA 1.285 62.579 61.300 -0.010 0.000 1.402 283 I CB 0.052 37.977 38.000 -0.125 0.000 1.069 283 I HN 0.439 nan 8.210 nan 0.000 0.424 284 C N -0.081 119.385 119.300 0.276 0.000 2.429 284 C HA -0.204 4.283 4.460 0.044 0.000 0.277 284 C C 2.690 177.822 174.990 0.236 0.000 1.262 284 C CA 1.328 60.531 59.018 0.307 0.000 1.733 284 C CB -1.673 26.159 27.740 0.154 0.000 2.010 284 C HN 0.657 nan 8.230 nan 0.000 0.483 285 H N 1.493 120.650 119.070 0.145 0.000 2.353 285 H HA -0.099 4.483 4.556 0.043 0.000 0.300 285 H C 2.181 177.651 175.328 0.236 0.000 1.090 285 H CA 1.958 58.089 56.048 0.139 0.000 1.327 285 H CB -0.116 29.724 29.762 0.131 0.000 1.383 285 H HN 0.419 nan 8.280 nan 0.000 0.508 286 E N 0.584 120.924 120.200 0.233 0.000 2.031 286 E HA -0.134 4.243 4.350 0.044 0.000 0.193 286 E C 2.570 179.325 176.600 0.259 0.000 0.994 286 E CA 1.214 57.812 56.400 0.330 0.000 0.800 286 E CB -0.337 29.598 29.700 0.391 0.000 0.752 286 E HN 0.541 nan 8.360 nan 0.000 0.447 287 L N 0.187 121.571 121.223 0.269 0.000 2.131 287 L HA -0.045 4.322 4.340 0.044 0.000 0.206 287 L C 2.510 179.636 176.870 0.427 0.000 1.087 287 L CA 0.671 55.719 54.840 0.347 0.000 0.767 287 L CB -0.295 41.910 42.059 0.243 0.000 0.917 287 L HN 0.046 nan 8.230 nan 0.000 0.441 288 L N -1.107 120.309 121.223 0.321 0.000 2.416 288 L HA 0.126 4.493 4.340 0.044 0.000 0.216 288 L C 2.341 179.321 176.870 0.183 0.000 1.098 288 L CA 0.604 55.649 54.840 0.341 0.000 0.840 288 L CB -0.441 41.775 42.059 0.262 0.000 0.981 288 L HN 0.205 nan 8.230 nan 0.000 0.462 289 G N -1.509 107.273 108.800 -0.030 0.000 2.599 289 G HA2 -0.073 3.914 3.960 0.044 0.000 0.210 289 G HA3 -0.073 3.914 3.960 0.044 0.000 0.210 289 G C 1.391 176.047 174.900 -0.407 0.000 1.177 289 G CA -0.026 44.901 45.100 -0.288 0.000 0.835 289 G HN 0.195 nan 8.290 nan 0.000 0.575 290 H N 0.030 118.904 119.070 -0.327 0.000 2.329 290 H HA 0.076 4.658 4.556 0.043 0.000 0.306 290 H C 2.937 177.998 175.328 -0.445 0.000 1.062 290 H CA 1.100 56.862 56.048 -0.477 0.000 1.364 290 H CB -0.333 29.128 29.762 -0.501 0.000 1.409 290 H HN 0.070 nan 8.280 nan 0.000 0.519 291 V N 1.798 121.709 119.914 -0.004 0.000 2.313 291 V HA -0.220 3.926 4.120 0.044 0.000 0.253 291 V C -0.597 175.429 176.094 -0.113 0.000 1.070 291 V CA 2.179 64.510 62.300 0.051 0.000 1.057 291 V CB -1.409 30.519 31.823 0.176 0.000 0.653 291 V HN 0.340 nan 8.190 nan 0.000 0.450 292 P HA -0.094 nan 4.420 nan 0.000 0.218 292 P C 1.854 178.925 177.300 -0.381 0.000 1.149 292 P CA 1.040 63.885 63.100 -0.424 0.000 0.817 292 P CB -0.002 31.157 31.700 -0.901 0.000 0.785 293 L N -2.351 118.544 121.223 -0.547 0.000 2.156 293 L HA -0.026 4.340 4.340 0.044 0.000 0.208 293 L C 1.889 178.414 176.870 -0.575 0.000 1.095 293 L CA 1.610 55.943 54.840 -0.844 0.000 0.770 293 L CB -1.519 39.493 42.059 -1.746 0.000 0.914 293 L HN -0.008 nan 8.230 nan 0.000 0.439 294 F N 0.423 120.158 119.950 -0.357 0.000 2.641 294 F HA -0.109 4.444 4.527 0.043 0.000 0.298 294 F C 2.670 178.414 175.800 -0.093 0.000 1.146 294 F CA 0.883 58.712 58.000 -0.284 0.000 1.464 294 F CB -0.879 37.763 39.000 -0.597 0.000 1.101 294 F HN 0.187 nan 8.300 nan 0.000 0.585 295 S N -1.728 114.026 115.700 0.089 0.000 2.527 295 S HA -0.062 4.435 4.470 0.044 0.000 0.222 295 S C 0.494 175.166 174.600 0.120 0.000 0.985 295 S CA -0.049 58.222 58.200 0.118 0.000 0.921 295 S CB -0.454 62.813 63.200 0.111 0.000 0.772 295 S HN 0.301 nan 8.310 nan 0.000 0.529 296 D N 0.875 121.350 120.400 0.124 0.000 2.225 296 D HA 0.334 5.001 4.640 0.044 0.000 0.248 296 D C 1.058 177.490 176.300 0.220 0.000 1.096 296 D CA -0.689 53.414 54.000 0.172 0.000 0.863 296 D CB 1.135 42.044 40.800 0.182 0.000 1.156 296 D HN 0.034 nan 8.370 nan 0.000 0.450 297 R N 2.146 122.762 120.500 0.192 0.000 2.083 297 R HA -0.135 4.231 4.340 0.044 0.000 0.237 297 R C 1.594 178.020 176.300 0.210 0.000 1.137 297 R CA 1.449 57.661 56.100 0.186 0.000 0.951 297 R CB -0.093 30.287 30.300 0.134 0.000 0.851 297 R HN 0.438 nan 8.270 nan 0.000 0.434 298 S N -0.011 115.828 115.700 0.231 0.000 2.368 298 S HA -0.145 4.351 4.470 0.044 0.000 0.225 298 S C 1.407 176.175 174.600 0.281 0.000 1.030 298 S CA 1.273 59.630 58.200 0.262 0.000 0.999 298 S CB -0.308 63.079 63.200 0.312 0.000 0.844 298 S HN 0.384 nan 8.310 nan 0.000 0.459 299 F N 2.272 122.254 119.950 0.054 0.000 2.146 299 F HA 0.001 4.554 4.527 0.044 0.000 0.298 299 F C 2.244 178.082 175.800 0.064 0.000 1.096 299 F CA 0.926 58.805 58.000 -0.202 0.000 1.275 299 F CB -0.627 38.036 39.000 -0.561 0.000 1.008 299 F HN 0.174 nan 8.300 nan 0.000 0.480 300 A N 0.099 123.096 122.820 0.295 0.000 1.883 300 A HA -0.262 4.084 4.320 0.044 0.000 0.217 300 A C 2.132 179.893 177.584 0.296 0.000 1.186 300 A CA 2.011 54.303 52.037 0.425 0.000 0.624 300 A CB -0.914 18.399 19.000 0.521 0.000 0.822 300 A HN 0.590 nan 8.150 nan 0.000 0.444 301 Q N -1.860 118.060 119.800 0.200 0.000 2.084 301 Q HA -0.150 4.217 4.340 0.044 0.000 0.202 301 Q C 1.945 178.009 176.000 0.107 0.000 0.978 301 Q CA 1.561 57.448 55.803 0.141 0.000 0.844 301 Q CB -0.343 28.480 28.738 0.141 0.000 0.898 301 Q HN 0.759 nan 8.270 nan 0.000 0.426 302 F N 1.406 121.317 119.950 -0.065 0.000 2.069 302 F HA -0.231 4.322 4.527 0.044 0.000 0.298 302 F C 2.194 177.908 175.800 -0.143 0.000 1.113 302 F CA 1.795 59.719 58.000 -0.127 0.000 1.214 302 F CB -0.651 38.200 39.000 -0.248 0.000 0.978 302 F HN -0.119 nan 8.300 nan 0.000 0.474 303 S N 0.128 115.412 115.700 -0.693 0.000 2.365 303 S HA -0.336 4.161 4.470 0.044 0.000 0.225 303 S C 2.021 176.532 174.600 -0.149 0.000 1.039 303 S CA 1.589 59.475 58.200 -0.523 0.000 1.033 303 S CB -0.701 62.455 63.200 -0.072 0.000 0.887 303 S HN 0.634 nan 8.310 nan 0.000 0.447 304 Q N 0.539 120.334 119.800 -0.008 0.000 2.135 304 Q HA -0.213 4.153 4.340 0.044 0.000 0.204 304 Q C 2.051 178.007 176.000 -0.073 0.000 0.981 304 Q CA 1.509 57.292 55.803 -0.033 0.000 0.856 304 Q CB -0.093 28.620 28.738 -0.042 0.000 0.902 304 Q HN 0.422 nan 8.270 nan 0.000 0.425 305 E N 0.406 120.563 120.200 -0.071 0.000 2.106 305 E HA -0.134 4.243 4.350 0.044 0.000 0.192 305 E C 1.674 178.255 176.600 -0.031 0.000 0.984 305 E CA 1.086 57.469 56.400 -0.027 0.000 0.806 305 E CB -0.158 29.563 29.700 0.036 0.000 0.750 305 E HN 0.479 nan 8.360 nan 0.000 0.458 306 I N -0.339 120.170 120.570 -0.102 0.000 2.179 306 I HA -0.180 4.016 4.170 0.044 0.000 0.242 306 I C 2.341 178.467 176.117 0.015 0.000 1.088 306 I CA 1.208 62.492 61.300 -0.025 0.000 1.357 306 I CB -0.618 37.353 38.000 -0.048 0.000 1.051 306 I HN 0.253 nan 8.210 nan 0.000 0.409 307 G N 1.071 109.864 108.800 -0.012 0.000 2.440 307 G HA2 -0.205 3.782 3.960 0.044 0.000 0.218 307 G HA3 -0.205 3.782 3.960 0.044 0.000 0.218 307 G C 1.725 176.591 174.900 -0.058 0.000 1.154 307 G CA 0.540 45.628 45.100 -0.020 0.000 0.767 307 G HN 0.257 nan 8.290 nan 0.000 0.552 308 L N 0.728 121.902 121.223 -0.082 0.000 2.046 308 L HA -0.059 4.308 4.340 0.044 0.000 0.208 308 L C 3.399 180.228 176.870 -0.069 0.000 1.077 308 L CA 1.019 55.799 54.840 -0.101 0.000 0.747 308 L CB -0.365 41.647 42.059 -0.079 0.000 0.896 308 L HN 0.296 nan 8.230 nan 0.000 0.432 309 A N -0.105 122.707 122.820 -0.012 0.000 1.978 309 A HA -0.232 4.115 4.320 0.044 0.000 0.220 309 A C 2.499 180.087 177.584 0.007 0.000 1.170 309 A CA 2.032 54.081 52.037 0.021 0.000 0.636 309 A CB -0.652 18.416 19.000 0.113 0.000 0.810 309 A HN 0.537 nan 8.150 nan 0.000 0.448 310 S N -0.470 115.235 115.700 0.008 0.000 2.461 310 S HA 0.149 4.645 4.470 0.044 0.000 0.228 310 S C 0.672 175.235 174.600 -0.062 0.000 1.005 310 S CA -0.144 58.066 58.200 0.018 0.000 0.942 310 S CB -0.704 62.524 63.200 0.047 0.000 0.776 310 S HN 0.384 nan 8.310 nan 0.000 0.514 311 L N 2.553 123.660 121.223 -0.193 0.000 2.597 311 L HA 0.320 4.687 4.340 0.044 0.000 0.271 311 L C 1.596 178.167 176.870 -0.498 0.000 1.157 311 L CA 0.531 55.058 54.840 -0.522 0.000 0.928 311 L CB -0.575 40.978 42.059 -0.844 0.000 1.216 311 L HN 0.549 nan 8.230 nan 0.000 0.481 312 G N 2.384 111.035 108.800 -0.248 0.000 2.162 312 G HA2 -0.284 3.703 3.960 0.044 0.000 0.260 312 G HA3 -0.284 3.703 3.960 0.044 0.000 0.260 312 G C 0.456 175.419 174.900 0.104 0.000 0.976 312 G CA 0.113 45.318 45.100 0.176 0.000 0.655 312 G HN 0.923 nan 8.290 nan 0.000 0.533 313 A N 0.385 123.221 122.820 0.026 0.000 2.407 313 A HA 0.687 5.034 4.320 0.044 0.000 0.248 313 A C -1.357 176.295 177.584 0.112 0.000 1.082 313 A CA -0.748 51.304 52.037 0.026 0.000 0.785 313 A CB 0.369 19.399 19.000 0.049 0.000 1.020 313 A HN 0.192 nan 8.150 nan 0.000 0.489 314 P HA 0.057 nan 4.420 nan 0.000 0.269 314 P C 0.095 177.516 177.300 0.202 0.000 1.215 314 P CA -0.196 63.017 63.100 0.188 0.000 0.780 314 P CB 0.529 32.386 31.700 0.261 0.000 0.898 315 D N 1.812 122.299 120.400 0.145 0.000 2.158 315 D HA -0.194 4.473 4.640 0.044 0.000 0.197 315 D C 1.629 177.984 176.300 0.092 0.000 0.995 315 D CA 1.331 55.400 54.000 0.114 0.000 0.846 315 D CB -0.152 40.699 40.800 0.085 0.000 0.941 315 D HN 0.591 nan 8.370 nan 0.000 0.456 316 E N 0.251 120.489 120.200 0.063 0.000 2.204 316 E HA -0.212 4.164 4.350 0.044 0.000 0.195 316 E C 1.712 178.224 176.600 -0.148 0.000 0.990 316 E CA 0.953 57.317 56.400 -0.059 0.000 0.821 316 E CB -0.721 28.895 29.700 -0.140 0.000 0.750 316 E HN 0.466 nan 8.360 nan 0.000 0.477 317 Y N 0.554 120.909 120.300 0.091 0.000 2.448 317 Y HA 0.075 4.652 4.550 0.044 0.000 0.289 317 Y C 2.417 178.410 175.900 0.155 0.000 1.114 317 Y CA 0.089 58.268 58.100 0.131 0.000 1.235 317 Y CB 0.124 38.632 38.460 0.080 0.000 1.045 317 Y HN -0.052 nan 8.280 nan 0.000 0.554 318 I N 0.396 121.109 120.570 0.238 0.000 2.226 318 I HA -0.267 3.930 4.170 0.044 0.000 0.245 318 I C 2.466 178.681 176.117 0.163 0.000 1.100 318 I CA 1.578 62.989 61.300 0.184 0.000 1.374 318 I CB -0.809 37.275 38.000 0.139 0.000 1.057 318 I HN 0.335 nan 8.210 nan 0.000 0.413 319 E N 1.472 121.746 120.200 0.123 0.000 2.150 319 E HA -0.211 4.166 4.350 0.044 0.000 0.193 319 E C 2.047 178.733 176.600 0.144 0.000 0.985 319 E CA 1.126 57.592 56.400 0.109 0.000 0.814 319 E CB 0.146 29.881 29.700 0.057 0.000 0.752 319 E HN 0.458 nan 8.360 nan 0.000 0.466 320 K N 0.033 120.523 120.400 0.151 0.000 2.062 320 K HA -0.025 4.321 4.320 0.044 0.000 0.205 320 K C 2.390 179.113 176.600 0.204 0.000 1.051 320 K CA 0.825 57.224 56.287 0.186 0.000 0.941 320 K CB -0.041 32.620 32.500 0.269 0.000 0.719 320 K HN 0.138 nan 8.250 nan 0.000 0.440 321 L N 0.393 121.772 121.223 0.260 0.000 2.141 321 L HA -0.132 4.235 4.340 0.044 0.000 0.209 321 L C 2.481 179.509 176.870 0.263 0.000 1.094 321 L CA 0.841 55.827 54.840 0.243 0.000 0.763 321 L CB -0.447 41.767 42.059 0.259 0.000 0.908 321 L HN 0.193 nan 8.230 nan 0.000 0.437 322 A N -0.573 122.396 122.820 0.247 0.000 1.930 322 A HA -0.163 4.184 4.320 0.044 0.000 0.217 322 A C 2.357 180.175 177.584 0.389 0.000 1.175 322 A CA 2.125 54.330 52.037 0.280 0.000 0.627 322 A CB -0.710 18.413 19.000 0.204 0.000 0.815 322 A HN 0.345 nan 8.150 nan 0.000 0.443 323 T N 0.189 114.954 114.554 0.352 0.000 2.812 323 T HA -0.037 4.339 4.350 0.044 0.000 0.264 323 T C 1.789 176.762 174.700 0.456 0.000 1.042 323 T CA 1.383 63.739 62.100 0.427 0.000 1.140 323 T CB -0.355 68.760 68.868 0.413 0.000 0.870 323 T HN 0.411 nan 8.240 nan 0.000 0.445 324 I N 0.083 120.848 120.570 0.324 0.000 2.226 324 I HA -0.200 3.996 4.170 0.044 0.000 0.245 324 I C 2.227 178.583 176.117 0.398 0.000 1.100 324 I CA 1.478 62.946 61.300 0.280 0.000 1.374 324 I CB -0.363 37.695 38.000 0.096 0.000 1.057 324 I HN 0.235 nan 8.210 nan 0.000 0.413 325 Y N 0.785 121.250 120.300 0.276 0.000 2.165 325 Y HA -0.336 4.240 4.550 0.043 0.000 0.286 325 Y C 2.424 178.510 175.900 0.310 0.000 1.155 325 Y CA 1.763 60.038 58.100 0.291 0.000 1.164 325 Y CB -0.459 38.184 38.460 0.304 0.000 0.978 325 Y HN 0.296 nan 8.280 nan 0.000 0.513 326 W N 0.157 121.613 121.300 0.259 0.000 2.335 326 W HA -0.299 4.386 4.660 0.043 0.000 0.311 326 W C 1.028 177.469 176.519 -0.130 0.000 1.213 326 W CA 1.824 59.135 57.345 -0.056 0.000 1.274 326 W CB -0.765 28.327 29.460 -0.613 0.000 1.148 326 W HN 0.157 nan 8.180 nan 0.000 0.498 327 F N 1.000 121.114 119.950 0.274 0.000 2.802 327 F HA -0.053 4.502 4.527 0.046 0.000 0.300 327 F C 2.121 178.011 175.800 0.151 0.000 1.168 327 F CA 1.608 59.745 58.000 0.229 0.000 1.433 327 F CB -0.473 38.734 39.000 0.345 0.000 1.115 327 F HN -0.154 nan 8.300 nan 0.000 0.582 328 T N -5.555 109.133 114.554 0.224 0.000 3.426 328 T HA 0.066 4.443 4.350 0.044 0.000 0.195 328 T C 1.754 176.449 174.700 -0.007 0.000 0.963 328 T CA 0.594 62.842 62.100 0.246 0.000 1.154 328 T CB -0.729 68.496 68.868 0.594 0.000 1.377 328 T HN -0.194 nan 8.240 nan 0.000 0.342 329 V N 2.482 122.410 119.914 0.023 0.000 2.380 329 V HA -0.133 4.013 4.120 0.044 0.000 0.251 329 V C 2.854 178.693 176.094 -0.425 0.000 1.063 329 V CA 2.211 64.421 62.300 -0.150 0.000 1.055 329 V CB -0.730 30.704 31.823 -0.649 0.000 0.657 329 V HN 0.513 nan 8.190 nan 0.000 0.455 330 E N -1.326 118.551 120.200 -0.538 0.000 2.127 330 E HA 0.078 4.455 4.350 0.044 0.000 0.191 330 E C 1.189 177.054 176.600 -1.223 0.000 0.964 330 E CA 0.884 56.833 56.400 -0.752 0.000 0.832 330 E CB 0.157 29.478 29.700 -0.631 0.000 0.790 330 E HN 0.651 nan 8.360 nan 0.000 0.465 331 F N 0.166 119.738 119.950 -0.629 0.000 2.814 331 F HA 0.338 4.891 4.527 0.044 0.000 0.326 331 F C 0.851 176.468 175.800 -0.305 0.000 1.159 331 F CA -0.471 57.249 58.000 -0.467 0.000 1.234 331 F CB 0.986 39.679 39.000 -0.511 0.000 1.016 331 F HN -0.177 nan 8.300 nan 0.000 0.510 332 G N 1.144 109.648 108.800 -0.492 0.000 2.442 332 G HA2 0.441 4.427 3.960 0.044 0.000 0.249 332 G HA3 0.441 4.427 3.960 0.044 0.000 0.249 332 G C -0.901 173.619 174.900 -0.633 0.000 1.263 332 G CA -0.049 44.679 45.100 -0.619 0.000 0.846 332 G HN 0.003 nan 8.290 nan 0.000 0.555 333 L N 1.034 122.198 121.223 -0.099 0.000 2.342 333 L HA 0.681 5.048 4.340 0.044 0.000 0.271 333 L C 0.416 177.469 176.870 0.305 0.000 1.008 333 L CA -0.976 53.879 54.840 0.025 0.000 0.818 333 L CB 1.659 43.688 42.059 -0.049 0.000 1.296 333 L HN 0.849 nan 8.230 nan 0.000 0.427 334 C N -0.016 119.420 119.300 0.227 0.000 2.898 334 C HA 0.657 5.143 4.460 0.044 0.000 0.304 334 C C -0.365 174.591 174.990 -0.056 0.000 1.237 334 C CA -1.466 57.589 59.018 0.062 0.000 1.529 334 C CB 1.678 29.319 27.740 -0.165 0.000 2.021 334 C HN 0.789 nan 8.230 nan 0.000 0.474 335 K N 1.181 121.519 120.400 -0.105 0.000 2.237 335 K HA 0.379 4.726 4.320 0.044 0.000 0.270 335 K C -0.479 176.036 176.600 -0.142 0.000 1.015 335 K CA 0.256 56.480 56.287 -0.105 0.000 0.949 335 K CB 0.768 33.210 32.500 -0.096 0.000 0.976 335 K HN 0.820 nan 8.250 nan 0.000 0.472 336 Q N 1.408 121.140 119.800 -0.115 0.000 2.589 336 Q HA 0.239 4.605 4.340 0.044 0.000 0.245 336 Q C -0.015 175.924 176.000 -0.101 0.000 0.931 336 Q CA 0.008 55.740 55.803 -0.118 0.000 0.730 336 Q CB 1.041 29.726 28.738 -0.088 0.000 1.315 336 Q HN 0.883 nan 8.270 nan 0.000 0.469 337 G N 3.450 112.185 108.800 -0.108 0.000 2.591 337 G HA2 -0.356 3.631 3.960 0.044 0.000 0.298 337 G HA3 -0.356 3.631 3.960 0.044 0.000 0.298 337 G C 0.141 174.995 174.900 -0.077 0.000 1.195 337 G CA 0.488 45.533 45.100 -0.091 0.000 0.989 337 G HN 0.692 nan 8.290 nan 0.000 0.551 338 D N 0.829 121.189 120.400 -0.068 0.000 2.340 338 D HA 0.379 5.046 4.640 0.044 0.000 0.220 338 D C 1.243 177.504 176.300 -0.064 0.000 1.039 338 D CA 1.088 55.052 54.000 -0.061 0.000 0.866 338 D CB 0.556 41.324 40.800 -0.053 0.000 0.913 338 D HN 0.370 nan 8.370 nan 0.000 0.523 339 S N -0.556 115.101 115.700 -0.071 0.000 2.745 339 S HA 0.679 5.176 4.470 0.044 0.000 0.292 339 S C -0.411 174.140 174.600 -0.080 0.000 1.127 339 S CA -0.628 57.526 58.200 -0.077 0.000 1.007 339 S CB 0.902 64.053 63.200 -0.081 0.000 1.165 339 S HN -0.083 nan 8.310 nan 0.000 0.544 340 I N 1.660 122.176 120.570 -0.090 0.000 2.582 340 I HA 0.515 4.712 4.170 0.044 0.000 0.292 340 I C -0.706 175.350 176.117 -0.102 0.000 1.066 340 I CA -0.751 60.498 61.300 -0.085 0.000 1.053 340 I CB 1.960 39.910 38.000 -0.083 0.000 1.241 340 I HN 0.412 nan 8.210 nan 0.000 0.421 341 K N 3.516 123.870 120.400 -0.077 0.000 2.480 341 K HA 0.778 5.125 4.320 0.044 0.000 0.258 341 K C -1.006 175.564 176.600 -0.049 0.000 0.990 341 K CA -0.846 55.394 56.287 -0.078 0.000 0.857 341 K CB 2.286 34.757 32.500 -0.049 0.000 1.384 341 K HN 0.605 nan 8.250 nan 0.000 0.446 342 A N 0.920 123.683 122.820 -0.095 0.000 2.327 342 A HA 0.503 4.849 4.320 0.044 0.000 0.283 342 A C -0.183 177.375 177.584 -0.043 0.000 1.127 342 A CA -0.096 51.855 52.037 -0.143 0.000 0.810 342 A CB -0.050 18.810 19.000 -0.233 0.000 1.066 342 A HN 0.866 nan 8.150 nan 0.000 0.492 343 Y N 0.361 120.577 120.300 -0.141 0.000 2.515 343 Y HA 0.459 5.036 4.550 0.044 0.000 0.267 343 Y C 0.807 176.553 175.900 -0.258 0.000 1.058 343 Y CA -0.267 57.758 58.100 -0.126 0.000 1.231 343 Y CB -0.435 38.113 38.460 0.147 0.000 1.350 343 Y HN 0.666 nan 8.280 nan 0.000 0.554 344 G N 1.339 109.708 108.800 -0.718 0.000 2.406 344 G HA2 0.384 4.371 3.960 0.044 0.000 0.251 344 G HA3 0.384 4.371 3.960 0.044 0.000 0.251 344 G C 0.865 175.367 174.900 -0.664 0.000 1.271 344 G CA 0.057 44.711 45.100 -0.743 0.000 0.859 344 G HN 0.622 nan 8.290 nan 0.000 0.540 345 A N 2.359 124.746 122.820 -0.722 0.000 1.972 345 A HA 0.036 4.382 4.320 0.044 0.000 0.219 345 A C 2.591 179.829 177.584 -0.577 0.000 1.169 345 A CA 2.142 53.711 52.037 -0.781 0.000 0.635 345 A CB -0.640 17.500 19.000 -1.434 0.000 0.810 345 A HN 0.964 nan 8.150 nan 0.000 0.446 346 G N -0.406 107.944 108.800 -0.750 0.000 2.432 346 G HA2 -0.099 3.888 3.960 0.044 0.000 0.219 346 G HA3 -0.099 3.888 3.960 0.044 0.000 0.219 346 G C 1.515 176.074 174.900 -0.568 0.000 1.135 346 G CA 1.020 45.642 45.100 -0.796 0.000 0.767 346 G HN 0.447 nan 8.290 nan 0.000 0.550 347 L N -0.380 120.462 121.223 -0.635 0.000 2.127 347 L HA 0.193 4.560 4.340 0.044 0.000 0.203 347 L C 2.654 179.374 176.870 -0.249 0.000 1.080 347 L CA 0.264 54.909 54.840 -0.325 0.000 0.768 347 L CB -0.274 41.568 42.059 -0.360 0.000 0.924 347 L HN 0.119 nan 8.230 nan 0.000 0.444 348 L N -0.323 120.722 121.223 -0.297 0.000 2.456 348 L HA -0.104 4.262 4.340 0.044 0.000 0.224 348 L C 2.026 178.866 176.870 -0.050 0.000 1.148 348 L CA 0.996 55.711 54.840 -0.207 0.000 0.825 348 L CB -0.307 41.544 42.059 -0.347 0.000 0.937 348 L HN 0.354 nan 8.230 nan 0.000 0.450 349 S N -3.379 112.284 115.700 -0.061 0.000 2.578 349 S HA 0.105 4.601 4.470 0.044 0.000 0.231 349 S C 0.585 175.218 174.600 0.056 0.000 0.994 349 S CA -0.461 57.763 58.200 0.041 0.000 0.956 349 S CB 0.467 63.745 63.200 0.131 0.000 0.870 349 S HN 0.144 nan 8.310 nan 0.000 0.494 350 S N 0.757 116.468 115.700 0.018 0.000 2.669 350 S HA 0.474 4.970 4.470 0.044 0.000 0.315 350 S C 0.186 174.810 174.600 0.039 0.000 1.106 350 S CA -0.830 57.412 58.200 0.069 0.000 1.107 350 S CB 0.159 63.422 63.200 0.104 0.000 0.990 350 S HN 0.341 nan 8.310 nan 0.000 0.471 351 F N 5.124 125.024 119.950 -0.083 0.000 2.126 351 F HA 0.079 4.633 4.527 0.046 0.000 0.299 351 F C 1.927 177.661 175.800 -0.111 0.000 1.096 351 F CA 2.333 60.248 58.000 -0.143 0.000 1.255 351 F CB -0.492 38.433 39.000 -0.124 0.000 0.997 351 F HN 0.688 nan 8.300 nan 0.000 0.479 352 G N -0.811 108.073 108.800 0.141 0.000 2.394 352 G HA2 -0.229 3.757 3.960 0.044 0.000 0.214 352 G HA3 -0.229 3.757 3.960 0.044 0.000 0.214 352 G C 1.513 176.204 174.900 -0.348 0.000 1.176 352 G CA 0.634 45.785 45.100 0.084 0.000 0.786 352 G HN 0.444 nan 8.290 nan 0.000 0.533 353 E N -0.399 119.476 120.200 -0.540 0.000 2.150 353 E HA -0.061 4.316 4.350 0.044 0.000 0.193 353 E C 2.351 178.744 176.600 -0.345 0.000 0.985 353 E CA 0.324 56.218 56.400 -0.843 0.000 0.814 353 E CB -0.113 29.301 29.700 -0.476 0.000 0.752 353 E HN 0.282 nan 8.360 nan 0.000 0.466 354 L N 1.149 122.198 121.223 -0.290 0.000 2.042 354 L HA -0.227 4.140 4.340 0.044 0.000 0.210 354 L C 1.990 178.717 176.870 -0.238 0.000 1.076 354 L CA 1.846 56.521 54.840 -0.274 0.000 0.749 354 L CB -0.314 41.546 42.059 -0.331 0.000 0.893 354 L HN 0.142 nan 8.230 nan 0.000 0.432 355 Q N -2.223 117.369 119.800 -0.347 0.000 2.096 355 Q HA -0.213 4.154 4.340 0.044 0.000 0.197 355 Q C 2.129 178.088 176.000 -0.069 0.000 0.964 355 Q CA 1.685 57.349 55.803 -0.231 0.000 0.838 355 Q CB -0.352 28.157 28.738 -0.383 0.000 0.906 355 Q HN 0.674 nan 8.270 nan 0.000 0.444 356 Y N 0.808 120.958 120.300 -0.251 0.000 2.224 356 Y HA -0.268 4.309 4.550 0.045 0.000 0.289 356 Y C 2.382 178.229 175.900 -0.088 0.000 1.146 356 Y CA 1.389 59.392 58.100 -0.162 0.000 1.182 356 Y CB -0.541 37.734 38.460 -0.308 0.000 0.983 356 Y HN 0.372 nan 8.280 nan 0.000 0.524 357 C N 0.044 119.257 119.300 -0.146 0.000 2.419 357 C HA -0.006 4.481 4.460 0.044 0.000 0.283 357 C C 1.821 176.616 174.990 -0.324 0.000 1.373 357 C CA 0.534 59.369 59.018 -0.305 0.000 1.781 357 C CB -1.710 25.673 27.740 -0.595 0.000 1.886 357 C HN 0.570 nan 8.230 nan 0.000 0.520 358 L N 2.144 123.224 121.223 -0.238 0.000 2.818 358 L HA 0.228 4.595 4.340 0.044 0.000 0.243 358 L C 1.128 177.886 176.870 -0.187 0.000 1.185 358 L CA 0.033 54.745 54.840 -0.214 0.000 0.988 358 L CB -0.280 41.636 42.059 -0.238 0.000 1.292 358 L HN 0.515 nan 8.230 nan 0.000 0.519 359 S N -1.698 113.878 115.700 -0.207 0.000 2.758 359 S HA 0.182 4.678 4.470 0.044 0.000 0.292 359 S C 0.995 175.497 174.600 -0.163 0.000 1.131 359 S CA -0.529 57.574 58.200 -0.162 0.000 0.997 359 S CB 1.255 64.373 63.200 -0.137 0.000 1.111 359 S HN 0.363 nan 8.310 nan 0.000 0.552 360 E N 0.236 120.370 120.200 -0.110 0.000 2.427 360 E HA -0.046 4.330 4.350 0.044 0.000 0.196 360 E C 1.353 177.900 176.600 -0.087 0.000 1.028 360 E CA 0.430 56.779 56.400 -0.085 0.000 0.864 360 E CB -0.233 29.436 29.700 -0.051 0.000 0.813 360 E HN 0.611 nan 8.360 nan 0.000 0.514 361 K N 1.343 121.669 120.400 -0.124 0.000 2.001 361 K HA 0.011 4.358 4.320 0.044 0.000 0.208 361 K C -1.056 175.497 176.600 -0.079 0.000 1.048 361 K CA 0.870 57.112 56.287 -0.074 0.000 0.932 361 K CB -1.155 31.363 32.500 0.030 0.000 0.715 361 K HN 0.344 nan 8.250 nan 0.000 0.437 362 P HA 0.027 nan 4.420 nan 0.000 0.274 362 P C -1.126 176.153 177.300 -0.035 0.000 1.256 362 P CA -0.099 62.962 63.100 -0.064 0.000 0.795 362 P CB 0.764 32.444 31.700 -0.033 0.000 1.038 363 K N 0.800 121.177 120.400 -0.038 0.000 2.130 363 K HA 0.464 4.810 4.320 0.044 0.000 0.268 363 K C -1.186 175.382 176.600 -0.055 0.000 0.983 363 K CA -0.690 55.567 56.287 -0.050 0.000 0.893 363 K CB 0.508 32.969 32.500 -0.064 0.000 1.066 363 K HN 0.236 nan 8.250 nan 0.000 0.450 364 L N 4.703 125.898 121.223 -0.048 0.000 2.346 364 L HA 0.545 4.912 4.340 0.044 0.000 0.276 364 L C -0.958 175.860 176.870 -0.086 0.000 1.006 364 L CA -0.427 54.386 54.840 -0.044 0.000 0.817 364 L CB 1.701 43.758 42.059 -0.004 0.000 1.272 364 L HN 0.628 nan 8.230 nan 0.000 0.421 365 L N 3.622 124.762 121.223 -0.137 0.000 2.393 365 L HA 0.629 4.995 4.340 0.044 0.000 0.260 365 L C -2.419 174.479 176.870 0.047 0.000 1.002 365 L CA -1.903 52.885 54.840 -0.087 0.000 0.818 365 L CB 2.613 44.562 42.059 -0.183 0.000 1.369 365 L HN 0.363 nan 8.230 nan 0.000 0.412 366 P HA 0.083 nan 4.420 nan 0.000 0.271 366 P C -0.654 176.795 177.300 0.248 0.000 1.216 366 P CA -0.454 62.728 63.100 0.136 0.000 0.776 366 P CB 0.548 32.296 31.700 0.080 0.000 0.881 367 L N 2.909 124.255 121.223 0.205 0.000 2.534 367 L HA 0.100 4.467 4.340 0.044 0.000 0.271 367 L C 0.280 177.174 176.870 0.040 0.000 1.178 367 L CA 1.010 55.928 54.840 0.130 0.000 0.907 367 L CB -0.717 41.399 42.059 0.094 0.000 1.164 367 L HN 0.405 nan 8.230 nan 0.000 0.482 368 E N 4.138 124.304 120.200 -0.055 0.000 2.528 368 E HA 0.122 4.499 4.350 0.044 0.000 0.277 368 E C 0.280 176.812 176.600 -0.114 0.000 0.980 368 E CA -0.569 55.813 56.400 -0.031 0.000 0.796 368 E CB 0.854 30.570 29.700 0.027 0.000 1.427 368 E HN 0.618 nan 8.360 nan 0.000 0.394 369 L N 2.703 123.871 121.223 -0.092 0.000 2.081 369 L HA -0.203 4.164 4.340 0.044 0.000 0.212 369 L C 2.067 178.866 176.870 -0.119 0.000 1.080 369 L CA 1.621 56.352 54.840 -0.183 0.000 0.754 369 L CB -0.315 41.617 42.059 -0.211 0.000 0.893 369 L HN 0.575 nan 8.230 nan 0.000 0.433 370 E N -0.432 119.801 120.200 0.056 0.000 2.265 370 E HA -0.176 4.200 4.350 0.044 0.000 0.196 370 E C 2.111 178.744 176.600 0.055 0.000 0.996 370 E CA 0.861 57.342 56.400 0.134 0.000 0.832 370 E CB 0.044 29.834 29.700 0.149 0.000 0.756 370 E HN 0.541 nan 8.360 nan 0.000 0.491 371 K N -0.423 119.972 120.400 -0.009 0.000 2.141 371 K HA 0.065 4.412 4.320 0.044 0.000 0.202 371 K C 2.268 178.801 176.600 -0.112 0.000 1.045 371 K CA 0.893 57.173 56.287 -0.011 0.000 0.971 371 K CB -0.020 32.501 32.500 0.034 0.000 0.795 371 K HN -0.079 nan 8.250 nan 0.000 0.459 372 T N 1.638 115.981 114.554 -0.351 0.000 2.665 372 T HA -0.213 4.164 4.350 0.044 0.000 0.268 372 T C 1.992 176.567 174.700 -0.208 0.000 1.035 372 T CA 1.644 63.360 62.100 -0.640 0.000 1.151 372 T CB -0.368 67.955 68.868 -0.908 0.000 0.862 372 T HN 0.324 nan 8.240 nan 0.000 0.438 373 A N 1.301 124.034 122.820 -0.145 0.000 2.076 373 A HA -0.041 4.305 4.320 0.044 0.000 0.220 373 A C 2.109 179.746 177.584 0.087 0.000 1.160 373 A CA 1.537 53.554 52.037 -0.035 0.000 0.653 373 A CB -0.818 18.104 19.000 -0.131 0.000 0.801 373 A HN 0.797 nan 8.150 nan 0.000 0.455 374 I N -3.690 116.926 120.570 0.077 0.000 4.082 374 I HA 0.278 4.474 4.170 0.044 0.000 0.337 374 I C 0.472 176.669 176.117 0.133 0.000 1.352 374 I CA -0.441 60.919 61.300 0.100 0.000 1.097 374 I CB -0.007 38.037 38.000 0.073 0.000 1.048 374 I HN 0.111 nan 8.210 nan 0.000 0.393 375 Q N 2.985 122.887 119.800 0.170 0.000 2.313 375 Q HA 0.224 4.591 4.340 0.044 0.000 0.266 375 Q C -0.436 175.793 176.000 0.382 0.000 0.989 375 Q CA 0.359 56.300 55.803 0.230 0.000 0.890 375 Q CB 0.558 29.394 28.738 0.164 0.000 1.200 375 Q HN 0.358 nan 8.270 nan 0.000 0.396 376 N N 2.512 121.370 118.700 0.262 0.000 2.483 376 N HA 0.344 5.110 4.740 0.044 0.000 0.269 376 N C -1.016 174.693 175.510 0.331 0.000 1.209 376 N CA 0.040 53.198 53.050 0.180 0.000 0.969 376 N CB 0.740 39.249 38.487 0.037 0.000 1.173 376 N HN 0.653 nan 8.380 nan 0.000 0.475 377 Y N -3.090 117.216 120.300 0.010 0.000 2.689 377 Y HA 0.539 5.115 4.550 0.044 0.000 0.333 377 Y C -0.684 175.098 175.900 -0.196 0.000 1.208 377 Y CA -1.236 56.828 58.100 -0.060 0.000 1.055 377 Y CB 0.613 38.962 38.460 -0.185 0.000 1.304 377 Y HN 0.446 nan 8.280 nan 0.000 0.455 378 T N -1.604 112.941 114.554 -0.016 0.000 2.924 378 T HA 0.491 4.868 4.350 0.044 0.000 0.291 378 T C 0.151 174.865 174.700 0.024 0.000 1.045 378 T CA -0.185 61.848 62.100 -0.111 0.000 1.015 378 T CB 1.455 70.286 68.868 -0.060 0.000 1.103 378 T HN 1.598 nan 8.240 nan 0.000 0.496 379 V N -1.024 118.886 119.914 -0.006 0.000 3.596 379 V HA 0.227 4.374 4.120 0.044 0.000 0.289 379 V C 1.524 177.715 176.094 0.162 0.000 1.336 379 V CA 0.973 63.363 62.300 0.150 0.000 1.137 379 V CB -1.184 30.718 31.823 0.132 0.000 0.966 379 V HN 1.103 nan 8.190 nan 0.000 0.428 380 T N -2.824 111.783 114.554 0.087 0.000 3.014 380 T HA 0.346 4.723 4.350 0.044 0.000 0.250 380 T C 0.484 175.214 174.700 0.049 0.000 1.060 380 T CA 0.180 62.328 62.100 0.080 0.000 1.040 380 T CB 0.363 69.255 68.868 0.040 0.000 0.971 380 T HN 0.527 nan 8.240 nan 0.000 0.497 381 E N 0.089 120.307 120.200 0.030 0.000 2.370 381 E HA 0.625 5.002 4.350 0.044 0.000 0.259 381 E C -0.918 175.718 176.600 0.061 0.000 0.947 381 E CA -1.157 55.218 56.400 -0.042 0.000 0.809 381 E CB 0.556 30.207 29.700 -0.081 0.000 1.300 381 E HN 0.046 nan 8.360 nan 0.000 0.419 382 F N 1.529 121.386 119.950 -0.155 0.000 2.545 382 F HA 0.071 4.624 4.527 0.043 0.000 0.348 382 F C 1.029 176.726 175.800 -0.172 0.000 1.163 382 F CA -0.292 57.566 58.000 -0.237 0.000 1.331 382 F CB 0.139 38.706 39.000 -0.721 0.000 1.138 382 F HN 0.106 nan 8.300 nan 0.000 0.602 383 Q N 4.685 124.520 119.800 0.058 0.000 2.311 383 Q HA 0.084 4.451 4.340 0.044 0.000 0.272 383 Q C -1.440 174.484 176.000 -0.126 0.000 1.012 383 Q CA -1.364 54.358 55.803 -0.135 0.000 0.891 383 Q CB 0.567 29.043 28.738 -0.437 0.000 1.201 383 Q HN 0.313 nan 8.270 nan 0.000 0.391 384 P HA 0.006 nan 4.420 nan 0.000 0.235 384 P C -0.020 177.208 177.300 -0.120 0.000 1.177 384 P CA 0.431 63.532 63.100 0.002 0.000 0.785 384 P CB 0.565 32.283 31.700 0.029 0.000 0.885 385 L N -0.737 120.338 121.223 -0.248 0.000 2.455 385 L HA 0.586 4.953 4.340 0.044 0.000 0.264 385 L C -1.740 174.902 176.870 -0.379 0.000 0.968 385 L CA -1.189 53.485 54.840 -0.277 0.000 0.827 385 L CB 1.736 43.682 42.059 -0.189 0.000 1.317 385 L HN -0.292 nan 8.230 nan 0.000 0.407 386 Y N 3.069 123.334 120.300 -0.059 0.000 2.499 386 Y HA 0.615 5.191 4.550 0.044 0.000 0.347 386 Y C -1.095 174.685 175.900 -0.200 0.000 0.987 386 Y CA -0.562 57.553 58.100 0.025 0.000 1.044 386 Y CB 1.934 40.425 38.460 0.053 0.000 1.245 386 Y HN 0.449 nan 8.280 nan 0.000 0.461 387 Y N 0.601 121.065 120.300 0.273 0.000 2.342 387 Y HA 0.569 5.145 4.550 0.044 0.000 0.334 387 Y C -0.367 175.625 175.900 0.153 0.000 1.067 387 Y CA -1.045 57.132 58.100 0.128 0.000 1.128 387 Y CB 1.455 39.952 38.460 0.062 0.000 1.200 387 Y HN 0.219 nan 8.280 nan 0.000 0.464 388 V N 3.916 123.970 119.914 0.234 0.000 2.350 388 V HA 0.604 4.750 4.120 0.044 0.000 0.276 388 V C 0.146 176.327 176.094 0.146 0.000 1.028 388 V CA -0.954 61.444 62.300 0.163 0.000 0.860 388 V CB 0.727 32.596 31.823 0.077 0.000 0.990 388 V HN 0.896 nan 8.190 nan 0.000 0.453 389 A N 3.931 126.844 122.820 0.155 0.000 2.340 389 A HA 0.525 4.871 4.320 0.044 0.000 0.268 389 A C 1.069 178.618 177.584 -0.058 0.000 1.100 389 A CA -0.384 51.679 52.037 0.042 0.000 0.803 389 A CB 0.457 19.458 19.000 0.001 0.000 1.043 389 A HN 0.801 nan 8.150 nan 0.000 0.488 390 E N 0.423 120.574 120.200 -0.083 0.000 2.107 390 E HA -0.008 4.369 4.350 0.044 0.000 0.191 390 E C 0.601 177.084 176.600 -0.195 0.000 0.982 390 E CA 1.535 57.870 56.400 -0.108 0.000 0.809 390 E CB -0.112 29.541 29.700 -0.078 0.000 0.756 390 E HN 0.858 nan 8.360 nan 0.000 0.459 391 S N -1.978 113.569 115.700 -0.254 0.000 2.645 391 S HA 0.202 4.699 4.470 0.044 0.000 0.268 391 S C 0.118 174.510 174.600 -0.346 0.000 1.110 391 S CA -0.718 57.239 58.200 -0.405 0.000 0.823 391 S CB -0.342 62.704 63.200 -0.257 0.000 1.091 391 S HN -0.119 nan 8.310 nan 0.000 0.466 392 F N 1.843 121.640 119.950 -0.255 0.000 2.186 392 F HA 0.096 4.650 4.527 0.045 0.000 0.299 392 F C 2.374 178.067 175.800 -0.179 0.000 1.090 392 F CA 0.963 58.776 58.000 -0.311 0.000 1.307 392 F CB -1.214 37.701 39.000 -0.141 0.000 1.019 392 F HN 0.545 nan 8.300 nan 0.000 0.489 393 N N 0.430 119.171 118.700 0.068 0.000 2.120 393 N HA -0.199 4.568 4.740 0.044 0.000 0.188 393 N C 1.641 177.169 175.510 0.029 0.000 1.024 393 N CA 1.638 54.726 53.050 0.063 0.000 0.852 393 N CB -0.668 37.842 38.487 0.038 0.000 1.003 393 N HN 0.338 nan 8.380 nan 0.000 0.424 394 D N 0.369 120.754 120.400 -0.024 0.000 2.097 394 D HA 0.002 4.668 4.640 0.044 0.000 0.197 394 D C 1.840 178.130 176.300 -0.017 0.000 0.984 394 D CA 1.341 55.328 54.000 -0.021 0.000 0.826 394 D CB -0.067 40.705 40.800 -0.046 0.000 0.973 394 D HN 0.214 nan 8.370 nan 0.000 0.460 395 A N 0.634 123.393 122.820 -0.102 0.000 1.908 395 A HA -0.254 4.092 4.320 0.044 0.000 0.218 395 A C 2.108 179.744 177.584 0.087 0.000 1.181 395 A CA 1.956 53.905 52.037 -0.147 0.000 0.627 395 A CB -0.760 17.837 19.000 -0.673 0.000 0.818 395 A HN 0.276 nan 8.150 nan 0.000 0.445 396 K N -0.555 119.941 120.400 0.159 0.000 2.032 396 K HA -0.251 4.095 4.320 0.044 0.000 0.209 396 K C 2.017 178.739 176.600 0.203 0.000 1.048 396 K CA 1.907 58.392 56.287 0.330 0.000 0.927 396 K CB -0.168 32.486 32.500 0.258 0.000 0.712 396 K HN 0.404 nan 8.250 nan 0.000 0.441 397 E N 0.842 121.119 120.200 0.129 0.000 2.077 397 E HA -0.153 4.223 4.350 0.044 0.000 0.193 397 E C 1.709 178.379 176.600 0.116 0.000 0.989 397 E CA 1.638 58.099 56.400 0.102 0.000 0.800 397 E CB 0.134 29.875 29.700 0.068 0.000 0.746 397 E HN 0.249 nan 8.360 nan 0.000 0.452 398 K N -0.574 119.898 120.400 0.119 0.000 2.057 398 K HA -0.109 4.238 4.320 0.044 0.000 0.207 398 K C 2.062 178.777 176.600 0.192 0.000 1.049 398 K CA 1.334 57.700 56.287 0.132 0.000 0.931 398 K CB -0.108 32.451 32.500 0.098 0.000 0.714 398 K HN 0.030 nan 8.250 nan 0.000 0.440 399 V N 1.179 121.227 119.914 0.223 0.000 2.358 399 V HA -0.235 3.912 4.120 0.044 0.000 0.246 399 V C 2.377 178.611 176.094 0.235 0.000 1.047 399 V CA 1.677 64.130 62.300 0.255 0.000 1.035 399 V CB -0.463 31.519 31.823 0.265 0.000 0.658 399 V HN 0.309 nan 8.190 nan 0.000 0.452 400 R N 0.441 121.044 120.500 0.173 0.000 2.091 400 R HA -0.184 4.183 4.340 0.044 0.000 0.238 400 R C 2.208 178.575 176.300 0.112 0.000 1.136 400 R CA 2.029 58.202 56.100 0.121 0.000 0.959 400 R CB -0.250 30.107 30.300 0.095 0.000 0.856 400 R HN 0.540 nan 8.270 nan 0.000 0.437 401 N N 0.127 118.904 118.700 0.128 0.000 2.142 401 N HA -0.185 4.581 4.740 0.044 0.000 0.186 401 N C 1.507 177.096 175.510 0.132 0.000 1.023 401 N CA 1.214 54.327 53.050 0.106 0.000 0.852 401 N CB -0.516 38.035 38.487 0.106 0.000 0.998 401 N HN 0.195 nan 8.380 nan 0.000 0.424 402 F N 1.922 121.905 119.950 0.055 0.000 2.171 402 F HA -0.095 4.458 4.527 0.044 0.000 0.300 402 F C 2.187 178.009 175.800 0.036 0.000 1.090 402 F CA 1.250 59.287 58.000 0.062 0.000 1.293 402 F CB -0.300 38.757 39.000 0.094 0.000 1.013 402 F HN 0.037 nan 8.300 nan 0.000 0.486 403 A N 0.281 123.170 122.820 0.115 0.000 1.972 403 A HA -0.053 4.294 4.320 0.044 0.000 0.219 403 A C 2.337 179.832 177.584 -0.149 0.000 1.169 403 A CA 1.485 53.508 52.037 -0.023 0.000 0.635 403 A CB -1.467 17.563 19.000 0.050 0.000 0.810 403 A HN 0.483 nan 8.150 nan 0.000 0.446 404 A N -0.344 122.412 122.820 -0.106 0.000 2.067 404 A HA -0.029 4.317 4.320 0.044 0.000 0.219 404 A C 2.257 179.726 177.584 -0.192 0.000 1.158 404 A CA 2.090 54.055 52.037 -0.121 0.000 0.661 404 A CB -1.037 17.926 19.000 -0.062 0.000 0.801 404 A HN 0.776 nan 8.150 nan 0.000 0.452 405 T N -2.289 112.100 114.554 -0.276 0.000 3.081 405 T HA 0.270 4.647 4.350 0.044 0.000 0.255 405 T C 0.616 175.031 174.700 -0.475 0.000 1.113 405 T CA -0.082 61.827 62.100 -0.318 0.000 1.082 405 T CB -0.531 68.141 68.868 -0.325 0.000 0.939 405 T HN 0.284 nan 8.240 nan 0.000 0.506 406 I N 4.096 124.314 120.570 -0.586 0.000 2.452 406 I HA 0.223 4.420 4.170 0.044 0.000 0.287 406 I C -1.999 173.762 176.117 -0.593 0.000 1.079 406 I CA -2.409 58.382 61.300 -0.849 0.000 1.387 406 I CB 0.692 38.299 38.000 -0.654 0.000 1.404 406 I HN 0.029 nan 8.210 nan 0.000 0.522 407 P HA 0.144 nan 4.420 nan 0.000 0.268 407 P C -0.804 176.291 177.300 -0.341 0.000 1.282 407 P CA 0.153 63.045 63.100 -0.347 0.000 0.880 407 P CB 0.180 31.746 31.700 -0.223 0.000 0.971 408 R N 4.638 124.901 120.500 -0.395 0.000 2.574 408 R HA 0.295 4.662 4.340 0.044 0.000 0.288 408 R C -1.866 174.078 176.300 -0.593 0.000 1.004 408 R CA -1.649 54.086 56.100 -0.608 0.000 0.895 408 R CB 2.297 32.116 30.300 -0.801 0.000 1.191 408 R HN 0.257 nan 8.270 nan 0.000 0.444 409 P HA 0.010 nan 4.420 nan 0.000 0.263 409 P C -0.924 176.325 177.300 -0.084 0.000 1.386 409 P CA 0.534 63.505 63.100 -0.215 0.000 0.797 409 P CB -0.085 31.610 31.700 -0.009 0.000 1.381 410 F N -2.885 117.067 119.950 0.002 0.000 2.926 410 F HA 0.604 5.158 4.527 0.044 0.000 0.321 410 F C -0.993 174.800 175.800 -0.013 0.000 1.168 410 F CA -1.640 56.366 58.000 0.010 0.000 0.890 410 F CB 0.141 39.170 39.000 0.048 0.000 1.357 410 F HN -0.196 nan 8.300 nan 0.000 0.468 411 S N 0.374 116.293 115.700 0.365 0.000 2.638 411 S HA 0.952 5.449 4.470 0.044 0.000 0.302 411 S C -0.919 173.833 174.600 0.253 0.000 1.096 411 S CA -0.214 58.117 58.200 0.218 0.000 0.953 411 S CB 1.752 65.009 63.200 0.094 0.000 1.107 411 S HN 1.816 nan 8.310 nan 0.000 0.503 412 V N -1.505 118.492 119.914 0.139 0.000 2.962 412 V HA 0.863 5.010 4.120 0.044 0.000 0.313 412 V C -0.690 175.420 176.094 0.027 0.000 1.099 412 V CA -0.967 61.374 62.300 0.068 0.000 0.971 412 V CB 1.766 33.596 31.823 0.012 0.000 1.028 412 V HN 1.192 nan 8.190 nan 0.000 0.430 413 R N 1.780 122.289 120.500 0.015 0.000 2.584 413 R HA 0.463 4.829 4.340 0.044 0.000 0.276 413 R C -2.374 173.940 176.300 0.023 0.000 1.046 413 R CA -0.624 55.485 56.100 0.015 0.000 0.906 413 R CB 2.391 32.698 30.300 0.012 0.000 1.215 413 R HN 0.944 nan 8.270 nan 0.000 0.449 414 Y N 2.593 122.810 120.300 -0.138 0.000 2.320 414 Y HA 0.278 4.855 4.550 0.045 0.000 0.334 414 Y C -0.732 175.102 175.900 -0.108 0.000 1.055 414 Y CA -0.720 57.264 58.100 -0.193 0.000 1.143 414 Y CB 1.311 39.599 38.460 -0.285 0.000 1.193 414 Y HN 0.545 nan 8.280 nan 0.000 0.477 415 D N 8.548 128.540 120.400 -0.679 0.000 2.454 415 D HA 0.287 4.954 4.640 0.044 0.000 0.225 415 D C -2.026 173.788 176.300 -0.810 0.000 1.081 415 D CA -2.664 51.049 54.000 -0.478 0.000 0.864 415 D CB 1.644 42.315 40.800 -0.216 0.000 1.040 415 D HN 0.358 nan 8.370 nan 0.000 0.517 416 P HA -0.154 nan 4.420 nan 0.000 0.226 416 P C 0.923 178.021 177.300 -0.337 0.000 1.153 416 P CA 0.699 63.489 63.100 -0.517 0.000 0.777 416 P CB 0.164 31.694 31.700 -0.284 0.000 0.794 417 Y N 1.429 121.611 120.300 -0.196 0.000 2.242 417 Y HA -0.110 4.467 4.550 0.045 0.000 0.291 417 Y C 2.561 178.397 175.900 -0.106 0.000 1.137 417 Y CA 2.234 60.265 58.100 -0.115 0.000 1.181 417 Y CB -1.197 37.205 38.460 -0.097 0.000 0.989 417 Y HN 0.133 nan 8.280 nan 0.000 0.527 418 T N -4.235 110.323 114.554 0.005 0.000 3.040 418 T HA 0.129 4.506 4.350 0.044 0.000 0.266 418 T C 0.446 175.119 174.700 -0.045 0.000 1.005 418 T CA -0.014 62.078 62.100 -0.014 0.000 0.906 418 T CB 0.025 68.882 68.868 -0.019 0.000 1.082 418 T HN 0.287 nan 8.240 nan 0.000 0.531 419 Q N 0.759 120.463 119.800 -0.161 0.000 2.468 419 Q HA -0.160 4.206 4.340 0.044 0.000 0.289 419 Q C -0.527 175.566 176.000 0.154 0.000 1.299 419 Q CA 0.480 56.269 55.803 -0.023 0.000 0.838 419 Q CB -1.214 27.618 28.738 0.157 0.000 1.195 419 Q HN 0.628 nan 8.270 nan 0.000 0.456 420 R N 0.049 120.525 120.500 -0.039 0.000 2.795 420 R HA 0.574 4.941 4.340 0.044 0.000 0.275 420 R C -0.352 175.972 176.300 0.040 0.000 0.981 420 R CA -1.115 55.043 56.100 0.097 0.000 0.917 420 R CB 1.440 31.752 30.300 0.020 0.000 1.202 420 R HN 0.038 nan 8.270 nan 0.000 0.469 421 I N 2.443 123.085 120.570 0.121 0.000 2.365 421 I HA 0.158 4.355 4.170 0.044 0.000 0.291 421 I C 0.141 176.273 176.117 0.025 0.000 1.004 421 I CA -0.235 61.102 61.300 0.062 0.000 1.311 421 I CB 1.454 39.502 38.000 0.080 0.000 1.401 421 I HN 0.386 nan 8.210 nan 0.000 0.491 422 E N 5.871 126.072 120.200 0.000 0.000 2.174 422 E HA 0.361 4.737 4.350 0.044 0.000 0.282 422 E C -0.773 175.827 176.600 0.000 0.000 0.992 422 E CA -0.566 55.828 56.400 -0.010 0.000 0.803 422 E CB 2.408 32.098 29.700 -0.017 0.000 1.090 422 E HN 0.196 nan 8.360 nan 0.000 0.396 423 V N 4.881 124.781 119.914 -0.022 0.000 2.435 423 V HA 0.454 4.601 4.120 0.044 0.000 0.290 423 V C 0.427 176.523 176.094 0.003 0.000 1.030 423 V CA -0.554 61.722 62.300 -0.039 0.000 0.881 423 V CB 1.174 32.898 31.823 -0.165 0.000 0.983 423 V HN 0.488 nan 8.190 nan 0.000 0.445 424 L N 0.000 121.265 121.223 0.069 0.000 2.949 424 L HA 0.000 4.367 4.340 0.044 0.000 0.249 424 L CA 0.000 54.888 54.840 0.080 0.000 0.813 424 L CB 0.000 42.099 42.059 0.066 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502