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 2bmc_1_D DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSVXXXXXXX XXXXXTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSKPSNCQ 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.677 176.000 -0.538 0.000 1.003 127 Q CA 0.000 55.618 55.803 -0.308 0.000 1.022 127 Q CB 0.000 28.613 28.738 -0.209 0.000 1.108 128 W N 1.519 122.670 121.300 -0.247 0.000 2.850 128 W HA 0.908 5.568 4.660 0.001 0.000 0.349 128 W C -0.333 175.708 176.519 -0.796 0.000 1.133 128 W CA -0.444 56.603 57.345 -0.496 0.000 1.117 128 W CB 2.257 31.378 29.460 -0.565 0.000 1.442 128 W HN 0.750 nan 8.180 nan 0.000 0.575 129 A N 0.584 123.081 122.820 -0.537 0.000 2.604 129 A HA 0.406 4.726 4.320 0.001 0.000 0.295 129 A C -0.159 177.309 177.584 -0.193 0.000 1.067 129 A CA -0.697 51.063 52.037 -0.461 0.000 0.683 129 A CB 0.937 19.821 19.000 -0.193 0.000 1.281 129 A HN 0.794 nan 8.150 nan 0.000 0.407 130 L N 0.101 121.306 121.223 -0.029 0.000 2.081 130 L HA -0.199 4.142 4.340 0.001 0.000 0.212 130 L C 1.965 178.936 176.870 0.168 0.000 1.080 130 L CA 1.796 56.707 54.840 0.119 0.000 0.754 130 L CB -0.096 41.939 42.059 -0.040 0.000 0.893 130 L HN 0.959 nan 8.230 nan 0.000 0.433 131 E N -0.330 119.900 120.200 0.050 0.000 2.472 131 E HA -0.168 4.183 4.350 0.001 0.000 0.200 131 E C 1.293 177.887 176.600 -0.011 0.000 1.046 131 E CA 0.558 56.971 56.400 0.021 0.000 0.871 131 E CB -0.174 29.515 29.700 -0.018 0.000 0.806 131 E HN 0.418 nan 8.360 nan 0.000 0.533 132 D N -0.611 119.761 120.400 -0.047 0.000 2.363 132 D HA -0.012 4.629 4.640 0.001 0.000 0.226 132 D C -0.303 175.721 176.300 -0.459 0.000 1.020 132 D CA 0.513 54.349 54.000 -0.273 0.000 0.892 132 D CB 0.146 40.727 40.800 -0.366 0.000 0.900 132 D HN 0.134 nan 8.370 nan 0.000 0.531 133 F N 0.553 120.521 119.950 0.030 0.000 2.546 133 F HA 0.303 4.831 4.527 0.001 0.000 0.320 133 F C 0.726 176.525 175.800 -0.001 0.000 1.076 133 F CA -1.082 56.932 58.000 0.024 0.000 0.928 133 F CB 1.509 40.523 39.000 0.023 0.000 1.189 133 F HN -0.423 nan 8.300 nan 0.000 0.465 134 E N 3.024 123.335 120.200 0.185 0.000 2.055 134 E HA 0.343 4.694 4.350 0.001 0.000 0.274 134 E C -0.610 176.045 176.600 0.091 0.000 0.949 134 E CA -0.199 56.257 56.400 0.093 0.000 0.775 134 E CB 1.302 31.033 29.700 0.052 0.000 1.097 134 E HN 0.491 nan 8.360 nan 0.000 0.404 135 I N 2.865 123.467 120.570 0.054 0.000 2.312 135 I HA 0.206 4.377 4.170 0.001 0.000 0.291 135 I C 1.197 177.318 176.117 0.008 0.000 1.031 135 I CA -0.230 61.078 61.300 0.012 0.000 1.293 135 I CB 1.219 39.177 38.000 -0.069 0.000 1.403 135 I HN 0.411 nan 8.210 nan 0.000 0.484 136 G N 6.497 115.316 108.800 0.032 0.000 2.829 136 G HA2 0.319 4.279 3.960 0.001 0.000 0.173 136 G HA3 0.319 4.279 3.960 0.001 0.000 0.173 136 G C -0.005 174.959 174.900 0.107 0.000 1.476 136 G CA -0.714 44.410 45.100 0.040 0.000 1.072 136 G HN 0.689 nan 8.290 nan 0.000 0.577 137 R N 0.158 120.710 120.500 0.087 0.000 2.694 137 R HA 0.281 4.622 4.340 0.001 0.000 0.268 137 R C -2.696 173.698 176.300 0.157 0.000 1.061 137 R CA -0.966 55.205 56.100 0.118 0.000 1.133 137 R CB -0.005 30.331 30.300 0.059 0.000 1.020 137 R HN 0.094 nan 8.270 nan 0.000 0.475 138 P HA 0.048 nan 4.420 nan 0.000 0.271 138 P C -0.117 177.130 177.300 -0.088 0.000 1.216 138 P CA -0.137 62.908 63.100 -0.091 0.000 0.776 138 P CB 0.638 32.310 31.700 -0.046 0.000 0.881 139 L N 1.044 122.171 121.223 -0.161 0.000 2.672 139 L HA 0.453 4.793 4.340 0.001 0.000 0.236 139 L C 0.960 177.800 176.870 -0.049 0.000 1.092 139 L CA 0.278 55.093 54.840 -0.042 0.000 0.887 139 L CB 0.236 42.307 42.059 0.020 0.000 1.168 139 L HN 0.613 nan 8.230 nan 0.000 0.502 140 G N 0.073 108.800 108.800 -0.122 0.000 2.384 140 G HA2 0.216 4.177 3.960 0.001 0.000 0.300 140 G HA3 0.216 4.177 3.960 0.001 0.000 0.300 140 G C -1.838 172.999 174.900 -0.105 0.000 1.582 140 G CA -0.768 44.285 45.100 -0.078 0.000 0.875 140 G HN -0.285 nan 8.290 nan 0.000 0.628 141 K N 0.023 120.386 120.400 -0.061 0.000 2.207 141 K HA 0.836 5.157 4.320 0.001 0.000 0.255 141 K C 0.379 176.956 176.600 -0.038 0.000 0.941 141 K CA -0.251 56.008 56.287 -0.046 0.000 0.825 141 K CB 2.083 34.561 32.500 -0.037 0.000 1.119 141 K HN 0.965 nan 8.250 nan 0.000 0.430 142 G N 0.343 109.125 108.800 -0.031 0.000 3.042 142 G HA2 0.234 4.195 3.960 0.001 0.000 0.278 142 G HA3 0.234 4.195 3.960 0.001 0.000 0.278 142 G C 0.406 175.229 174.900 -0.130 0.000 1.371 142 G CA -0.460 44.603 45.100 -0.063 0.000 1.009 142 G HN 0.510 nan 8.290 nan 0.000 0.523 143 K N -1.259 118.984 120.400 -0.262 0.000 2.097 143 K HA 0.033 4.354 4.320 0.001 0.000 0.205 143 K C 1.373 177.732 176.600 -0.402 0.000 1.050 143 K CA 1.450 57.469 56.287 -0.447 0.000 0.938 143 K CB -0.196 31.839 32.500 -0.775 0.000 0.718 143 K HN 0.327 nan 8.250 nan 0.000 0.442 144 F N -0.406 119.543 119.950 -0.003 0.000 2.731 144 F HA 0.354 4.882 4.527 0.001 0.000 0.298 144 F C 1.051 176.962 175.800 0.186 0.000 1.106 144 F CA 0.215 58.240 58.000 0.042 0.000 1.329 144 F CB 1.093 40.102 39.000 0.016 0.000 1.100 144 F HN 0.146 nan 8.300 nan 0.000 0.592 145 G N -0.677 108.306 108.800 0.306 0.000 2.340 145 G HA2 0.312 4.273 3.960 0.001 0.000 0.299 145 G HA3 0.312 4.273 3.960 0.001 0.000 0.299 145 G C -1.777 173.278 174.900 0.257 0.000 1.291 145 G CA -0.947 44.425 45.100 0.453 0.000 0.841 145 G HN -0.101 nan 8.290 nan 0.000 0.500 146 N N -1.281 117.577 118.700 0.263 0.000 2.328 146 N HA 0.744 5.485 4.740 0.001 0.000 0.299 146 N C -0.929 174.538 175.510 -0.071 0.000 1.179 146 N CA -0.503 52.572 53.050 0.042 0.000 0.793 146 N CB 2.253 40.765 38.487 0.042 0.000 1.366 146 N HN 0.432 nan 8.380 nan 0.000 0.493 147 V N 1.239 120.970 119.914 -0.304 0.000 2.680 147 V HA 0.536 4.657 4.120 0.001 0.000 0.309 147 V C -1.249 174.540 176.094 -0.508 0.000 1.052 147 V CA -0.564 61.611 62.300 -0.209 0.000 0.908 147 V CB 1.030 32.820 31.823 -0.056 0.000 1.001 147 V HN 0.545 nan 8.190 nan 0.000 0.431 148 Y N 2.567 122.879 120.300 0.021 0.000 2.545 148 Y HA 0.634 5.184 4.550 0.001 0.000 0.348 148 Y C -0.293 175.581 175.900 -0.044 0.000 1.002 148 Y CA -1.042 57.057 58.100 -0.002 0.000 1.039 148 Y CB 1.794 40.251 38.460 -0.005 0.000 1.271 148 Y HN 0.505 nan 8.280 nan 0.000 0.467 149 L N 2.422 123.679 121.223 0.056 0.000 2.380 149 L HA 0.761 5.102 4.340 0.001 0.000 0.273 149 L C -0.321 176.514 176.870 -0.060 0.000 1.138 149 L CA 0.099 54.862 54.840 -0.129 0.000 0.832 149 L CB 0.137 42.055 42.059 -0.235 0.000 1.124 149 L HN 0.759 nan 8.230 nan 0.000 0.454 150 A N 5.528 128.289 122.820 -0.098 0.000 2.587 150 A HA 0.779 5.099 4.320 0.001 0.000 0.293 150 A C -1.155 176.436 177.584 0.011 0.000 1.087 150 A CA -0.810 51.225 52.037 -0.003 0.000 0.692 150 A CB 1.313 20.335 19.000 0.037 0.000 1.291 150 A HN 0.696 nan 8.150 nan 0.000 0.407 151 R N 1.041 121.596 120.500 0.090 0.000 2.534 151 R HA 0.430 4.771 4.340 0.001 0.000 0.301 151 R C -0.835 175.556 176.300 0.152 0.000 0.961 151 R CA -0.342 55.803 56.100 0.074 0.000 0.871 151 R CB 1.446 31.762 30.300 0.026 0.000 1.170 151 R HN 0.881 nan 8.270 nan 0.000 0.446 152 E N 3.307 123.586 120.200 0.131 0.000 2.290 152 E HA 0.031 4.382 4.350 0.001 0.000 0.277 152 E C 0.165 176.751 176.600 -0.024 0.000 1.035 152 E CA -0.027 56.361 56.400 -0.021 0.000 0.873 152 E CB 1.061 30.800 29.700 0.064 0.000 1.029 152 E HN 0.534 nan 8.360 nan 0.000 0.419 153 K N 2.841 123.187 120.400 -0.090 0.000 2.057 153 K HA -0.193 4.127 4.320 0.001 0.000 0.207 153 K C 1.970 178.544 176.600 -0.042 0.000 1.049 153 K CA 1.291 57.547 56.287 -0.051 0.000 0.931 153 K CB 0.071 32.530 32.500 -0.067 0.000 0.714 153 K HN 0.557 nan 8.250 nan 0.000 0.440 154 Q N 0.314 120.076 119.800 -0.065 0.000 1.956 154 Q HA -0.162 4.178 4.340 0.001 0.000 0.208 154 Q C 2.240 178.227 176.000 -0.022 0.000 0.998 154 Q CA 2.287 58.057 55.803 -0.054 0.000 0.855 154 Q CB -0.355 28.335 28.738 -0.080 0.000 0.928 154 Q HN 0.385 nan 8.270 nan 0.000 0.418 155 S N -0.409 115.293 115.700 0.004 0.000 2.558 155 S HA 0.052 4.523 4.470 0.001 0.000 0.217 155 S C 0.414 175.058 174.600 0.074 0.000 0.975 155 S CA 0.007 58.224 58.200 0.029 0.000 0.912 155 S CB 0.293 63.507 63.200 0.023 0.000 0.776 155 S HN 0.166 nan 8.310 nan 0.000 0.526 156 K N 0.188 120.632 120.400 0.074 0.000 3.129 156 K HA -0.170 4.151 4.320 0.001 0.000 0.273 156 K C -0.564 176.119 176.600 0.140 0.000 1.123 156 K CA 0.463 56.797 56.287 0.078 0.000 0.800 156 K CB -2.536 29.995 32.500 0.051 0.000 1.238 156 K HN 0.601 nan 8.250 nan 0.000 0.492 157 F N 1.891 121.838 119.950 -0.005 0.000 2.420 157 F HA 0.343 4.871 4.527 0.001 0.000 0.352 157 F C 0.643 176.453 175.800 0.016 0.000 1.108 157 F CA -1.530 56.466 58.000 -0.007 0.000 1.162 157 F CB 0.532 39.504 39.000 -0.048 0.000 1.118 157 F HN -0.037 nan 8.300 nan 0.000 0.510 158 I N 7.895 128.128 120.570 -0.563 0.000 2.441 158 I HA 0.233 4.403 4.170 0.001 0.000 0.287 158 I C -0.142 175.544 176.117 -0.719 0.000 1.049 158 I CA -0.222 60.788 61.300 -0.484 0.000 1.381 158 I CB 0.376 38.206 38.000 -0.284 0.000 1.409 158 I HN 0.636 nan 8.210 nan 0.000 0.523 159 L N 4.006 125.015 121.223 -0.358 0.000 2.669 159 L HA 0.995 5.335 4.340 0.001 0.000 0.255 159 L C -0.727 176.128 176.870 -0.026 0.000 1.123 159 L CA -0.961 53.801 54.840 -0.131 0.000 0.941 159 L CB 1.530 43.583 42.059 -0.010 0.000 1.552 159 L HN 0.454 nan 8.230 nan 0.000 0.394 160 A N 0.845 123.733 122.820 0.113 0.000 2.318 160 A HA 0.799 5.119 4.320 0.001 0.000 0.317 160 A C -1.300 176.324 177.584 0.067 0.000 1.159 160 A CA -0.362 51.735 52.037 0.100 0.000 0.799 160 A CB 1.105 20.229 19.000 0.206 0.000 1.194 160 A HN 0.787 nan 8.150 nan 0.000 0.479 161 L N 2.203 123.444 121.223 0.030 0.000 2.265 161 L HA 0.485 4.826 4.340 0.001 0.000 0.289 161 L C 0.093 177.013 176.870 0.082 0.000 1.033 161 L CA -0.066 54.761 54.840 -0.021 0.000 0.814 161 L CB 0.969 42.949 42.059 -0.132 0.000 1.203 161 L HN 0.659 nan 8.230 nan 0.000 0.423 162 K N 4.254 124.682 120.400 0.045 0.000 2.240 162 K HA 0.523 4.843 4.320 0.001 0.000 0.271 162 K C -1.409 175.184 176.600 -0.013 0.000 1.018 162 K CA -0.623 55.691 56.287 0.045 0.000 0.874 162 K CB 1.086 33.606 32.500 0.033 0.000 1.098 162 K HN 0.485 nan 8.250 nan 0.000 0.458 163 V N 6.871 126.796 119.914 0.017 0.000 2.333 163 V HA 0.285 4.406 4.120 0.001 0.000 0.274 163 V C -0.179 175.764 176.094 -0.251 0.000 1.028 163 V CA -0.718 61.470 62.300 -0.186 0.000 0.851 163 V CB 0.770 32.554 31.823 -0.066 0.000 1.000 163 V HN 0.686 nan 8.190 nan 0.000 0.456 164 L N 5.225 126.221 121.223 -0.378 0.000 2.317 164 L HA 0.585 4.925 4.340 0.001 0.000 0.281 164 L C -0.754 175.935 176.870 -0.301 0.000 1.024 164 L CA -0.441 54.292 54.840 -0.179 0.000 0.810 164 L CB 1.494 43.451 42.059 -0.170 0.000 1.240 164 L HN 0.434 nan 8.230 nan 0.000 0.427 165 F N 2.222 122.126 119.950 -0.076 0.000 2.390 165 F HA 0.287 4.814 4.527 0.001 0.000 0.361 165 F C 1.373 177.130 175.800 -0.072 0.000 1.124 165 F CA -0.672 57.290 58.000 -0.064 0.000 1.149 165 F CB 0.702 39.700 39.000 -0.004 0.000 1.160 165 F HN 0.417 nan 8.300 nan 0.000 0.501 166 K N 2.221 122.631 120.400 0.016 0.000 2.127 166 K HA -0.254 4.066 4.320 0.001 0.000 0.208 166 K C 2.172 178.781 176.600 0.015 0.000 1.047 166 K CA 1.622 57.892 56.287 -0.028 0.000 0.927 166 K CB -0.162 32.311 32.500 -0.044 0.000 0.716 166 K HN 0.765 nan 8.250 nan 0.000 0.450 167 A N 1.314 124.180 122.820 0.077 0.000 1.865 167 A HA -0.237 4.084 4.320 0.001 0.000 0.217 167 A C 2.111 179.737 177.584 0.070 0.000 1.191 167 A CA 1.469 53.546 52.037 0.067 0.000 0.623 167 A CB -0.441 18.609 19.000 0.083 0.000 0.826 167 A HN 0.205 nan 8.150 nan 0.000 0.444 168 Q N -0.113 119.762 119.800 0.126 0.000 2.096 168 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 168 Q C 2.195 178.280 176.000 0.141 0.000 0.982 168 Q CA 1.381 57.300 55.803 0.193 0.000 0.850 168 Q CB -0.661 28.269 28.738 0.321 0.000 0.901 168 Q HN 0.742 nan 8.270 nan 0.000 0.422 169 L N 0.400 121.589 121.223 -0.056 0.000 2.046 169 L HA -0.192 4.148 4.340 0.001 0.000 0.208 169 L C 2.309 179.074 176.870 -0.174 0.000 1.077 169 L CA 1.268 55.911 54.840 -0.328 0.000 0.747 169 L CB -0.402 41.461 42.059 -0.326 0.000 0.896 169 L HN 0.268 nan 8.230 nan 0.000 0.432 170 E N 0.271 120.425 120.200 -0.077 0.000 2.047 170 E HA -0.268 4.083 4.350 0.001 0.000 0.191 170 E C 2.109 178.700 176.600 -0.014 0.000 0.987 170 E CA 1.086 57.460 56.400 -0.043 0.000 0.799 170 E CB -0.053 29.634 29.700 -0.022 0.000 0.752 170 E HN 0.308 nan 8.360 nan 0.000 0.449 171 K N 0.747 121.156 120.400 0.015 0.000 2.218 171 K HA -0.149 4.172 4.320 0.001 0.000 0.205 171 K C 1.490 178.116 176.600 0.044 0.000 1.046 171 K CA 1.402 57.709 56.287 0.033 0.000 0.933 171 K CB 0.014 32.545 32.500 0.053 0.000 0.728 171 K HN 0.091 nan 8.250 nan 0.000 0.454 172 A N -0.185 122.667 122.820 0.054 0.000 2.390 172 A HA 0.317 4.638 4.320 0.001 0.000 0.232 172 A C 1.033 178.619 177.584 0.003 0.000 1.233 172 A CA 0.336 52.414 52.037 0.070 0.000 0.907 172 A CB 0.030 19.156 19.000 0.209 0.000 0.967 172 A HN 0.434 nan 8.150 nan 0.000 0.512 173 G N -0.170 108.614 108.800 -0.027 0.000 2.341 173 G HA2 -0.242 3.718 3.960 0.001 0.000 0.292 173 G HA3 -0.242 3.718 3.960 0.001 0.000 0.292 173 G C 0.795 175.660 174.900 -0.059 0.000 1.021 173 G CA 1.067 46.144 45.100 -0.038 0.000 0.905 173 G HN 1.538 nan 8.290 nan 0.000 0.508 174 V N -3.637 116.204 119.914 -0.123 0.000 3.605 174 V HA 0.413 4.534 4.120 0.001 0.000 0.284 174 V C 1.839 177.823 176.094 -0.184 0.000 1.386 174 V CA 1.387 63.591 62.300 -0.159 0.000 1.053 174 V CB 0.453 32.117 31.823 -0.264 0.000 0.857 174 V HN 0.432 nan 8.190 nan 0.000 0.436 175 E N 0.717 120.812 120.200 -0.174 0.000 2.097 175 E HA -0.344 4.006 4.350 0.001 0.000 0.196 175 E C 2.198 178.716 176.600 -0.137 0.000 1.000 175 E CA 1.962 58.257 56.400 -0.175 0.000 0.804 175 E CB -0.288 29.331 29.700 -0.135 0.000 0.740 175 E HN 0.781 nan 8.360 nan 0.000 0.454 176 H N 0.157 119.149 119.070 -0.129 0.000 2.428 176 H HA -0.058 4.499 4.556 0.001 0.000 0.296 176 H C 2.092 177.358 175.328 -0.103 0.000 1.062 176 H CA 1.625 57.610 56.048 -0.105 0.000 1.350 176 H CB 0.229 29.945 29.762 -0.076 0.000 1.403 176 H HN 0.336 nan 8.280 nan 0.000 0.533 177 Q N 0.138 119.952 119.800 0.023 0.000 2.020 177 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 177 Q C 2.450 178.403 176.000 -0.078 0.000 0.982 177 Q CA 1.477 57.274 55.803 -0.009 0.000 0.838 177 Q CB -0.052 28.669 28.738 -0.029 0.000 0.899 177 Q HN 0.327 nan 8.270 nan 0.000 0.423 178 L N 1.224 122.357 121.223 -0.150 0.000 1.990 178 L HA -0.238 4.103 4.340 0.001 0.000 0.213 178 L C 2.432 179.157 176.870 -0.242 0.000 1.072 178 L CA 2.147 56.858 54.840 -0.215 0.000 0.755 178 L CB -0.757 41.127 42.059 -0.291 0.000 0.889 178 L HN 0.173 nan 8.230 nan 0.000 0.432 179 R N 0.019 120.359 120.500 -0.267 0.000 2.119 179 R HA -0.232 4.109 4.340 0.001 0.000 0.246 179 R C 2.563 178.720 176.300 -0.238 0.000 1.146 179 R CA 2.257 58.174 56.100 -0.305 0.000 0.962 179 R CB -0.647 29.430 30.300 -0.373 0.000 0.863 179 R HN 0.536 nan 8.270 nan 0.000 0.442 180 R N -0.061 120.345 120.500 -0.156 0.000 2.093 180 R HA -0.040 4.300 4.340 0.001 0.000 0.224 180 R C 1.887 178.167 176.300 -0.033 0.000 1.101 180 R CA 1.521 57.577 56.100 -0.073 0.000 0.979 180 R CB -0.054 30.243 30.300 -0.005 0.000 0.877 180 R HN 0.376 nan 8.270 nan 0.000 0.441 181 E N -0.136 120.059 120.200 -0.008 0.000 2.047 181 E HA -0.148 4.203 4.350 0.001 0.000 0.191 181 E C 1.947 178.619 176.600 0.118 0.000 0.987 181 E CA 1.506 57.977 56.400 0.117 0.000 0.799 181 E CB 0.052 29.856 29.700 0.172 0.000 0.752 181 E HN 0.118 nan 8.360 nan 0.000 0.449 182 V N 1.497 121.375 119.914 -0.061 0.000 2.469 182 V HA -0.262 3.859 4.120 0.001 0.000 0.251 182 V C 2.319 178.350 176.094 -0.104 0.000 1.064 182 V CA 1.978 64.200 62.300 -0.130 0.000 1.066 182 V CB -0.486 31.048 31.823 -0.481 0.000 0.667 182 V HN 0.221 nan 8.190 nan 0.000 0.461 183 E N 0.783 120.895 120.200 -0.146 0.000 2.031 183 E HA -0.195 4.156 4.350 0.001 0.000 0.193 183 E C 1.960 178.420 176.600 -0.233 0.000 0.994 183 E CA 1.766 58.084 56.400 -0.136 0.000 0.800 183 E CB -0.370 29.267 29.700 -0.104 0.000 0.752 183 E HN 0.591 nan 8.360 nan 0.000 0.447 184 I N 0.477 120.974 120.570 -0.121 0.000 2.142 184 I HA -0.308 3.863 4.170 0.001 0.000 0.240 184 I C 2.673 178.711 176.117 -0.132 0.000 1.078 184 I CA 1.392 62.622 61.300 -0.117 0.000 1.343 184 I CB -0.537 37.469 38.000 0.011 0.000 1.046 184 I HN 0.214 nan 8.210 nan 0.000 0.405 185 Q N 0.729 120.508 119.800 -0.036 0.000 2.112 185 Q HA -0.231 4.109 4.340 0.001 0.000 0.206 185 Q C 2.389 178.410 176.000 0.035 0.000 0.987 185 Q CA 2.300 58.090 55.803 -0.021 0.000 0.858 185 Q CB -0.339 28.540 28.738 0.234 0.000 0.905 185 Q HN 0.657 nan 8.270 nan 0.000 0.420 186 S N -0.977 114.763 115.700 0.066 0.000 2.493 186 S HA -0.157 4.313 4.470 0.001 0.000 0.243 186 S C 1.063 175.824 174.600 0.268 0.000 0.991 186 S CA 1.101 59.403 58.200 0.171 0.000 0.957 186 S CB -0.423 62.921 63.200 0.240 0.000 0.756 186 S HN 0.525 nan 8.310 nan 0.000 0.521 187 H N -0.483 118.629 119.070 0.070 0.000 2.755 187 H HA 0.439 4.995 4.556 0.001 0.000 0.273 187 H C -0.208 175.141 175.328 0.036 0.000 1.055 187 H CA -0.598 55.481 56.048 0.053 0.000 1.191 187 H CB 0.422 30.208 29.762 0.040 0.000 1.536 187 H HN 0.286 nan 8.280 nan 0.000 0.529 188 L N 1.686 122.972 121.223 0.105 0.000 2.275 188 L HA 0.392 4.733 4.340 0.001 0.000 0.288 188 L C -0.113 176.816 176.870 0.097 0.000 1.046 188 L CA -0.437 54.448 54.840 0.076 0.000 0.805 188 L CB 1.408 43.375 42.059 -0.153 0.000 1.193 188 L HN 0.025 nan 8.230 nan 0.000 0.426 189 R N 2.916 123.506 120.500 0.150 0.000 2.467 189 R HA 0.423 4.763 4.340 0.001 0.000 0.299 189 R C -1.321 174.894 176.300 -0.141 0.000 1.120 189 R CA -0.385 55.727 56.100 0.021 0.000 0.940 189 R CB 0.459 30.777 30.300 0.029 0.000 1.161 189 R HN 0.534 nan 8.270 nan 0.000 0.506 190 H N 4.495 123.425 119.070 -0.234 0.000 3.086 190 H HA 0.199 4.756 4.556 0.001 0.000 0.353 190 H C -2.228 173.007 175.328 -0.156 0.000 1.134 190 H CA -1.743 54.103 56.048 -0.336 0.000 1.248 190 H CB 2.528 31.991 29.762 -0.498 0.000 1.878 190 H HN 0.337 nan 8.280 nan 0.000 0.527 191 P HA -0.124 nan 4.420 nan 0.000 0.218 191 P C 0.036 177.380 177.300 0.073 0.000 1.146 191 P CA 1.299 64.318 63.100 -0.135 0.000 0.813 191 P CB 0.420 31.971 31.700 -0.248 0.000 0.778 192 N N -0.946 117.971 118.700 0.362 0.000 2.238 192 N HA 0.254 4.994 4.740 0.001 0.000 0.222 192 N C -0.000 175.599 175.510 0.149 0.000 1.133 192 N CA -0.142 53.045 53.050 0.228 0.000 0.854 192 N CB 0.256 38.878 38.487 0.224 0.000 1.041 192 N HN 0.167 nan 8.380 nan 0.000 0.510 193 I N 1.185 121.845 120.570 0.150 0.000 2.418 193 I HA 0.197 4.367 4.170 0.001 0.000 0.287 193 I C -0.664 175.479 176.117 0.043 0.000 1.008 193 I CA -1.137 60.224 61.300 0.102 0.000 1.104 193 I CB 1.864 39.916 38.000 0.087 0.000 1.264 193 I HN -0.061 nan 8.210 nan 0.000 0.438 194 L N 6.600 127.833 121.223 0.016 0.000 2.601 194 L HA 0.018 4.358 4.340 0.001 0.000 0.277 194 L C 0.559 177.402 176.870 -0.045 0.000 1.219 194 L CA 0.488 55.322 54.840 -0.009 0.000 0.915 194 L CB -0.013 42.039 42.059 -0.011 0.000 1.160 194 L HN 0.516 nan 8.230 nan 0.000 0.494 195 R N 4.140 124.584 120.500 -0.093 0.000 2.491 195 R HA 0.373 4.713 4.340 0.001 0.000 0.283 195 R C -1.155 174.968 176.300 -0.296 0.000 1.072 195 R CA -0.179 55.778 56.100 -0.238 0.000 1.048 195 R CB 0.432 30.481 30.300 -0.417 0.000 0.983 195 R HN 0.591 nan 8.270 nan 0.000 0.450 196 L N 6.232 127.350 121.223 -0.174 0.000 2.283 196 L HA 0.298 4.639 4.340 0.001 0.000 0.281 196 L C -0.719 176.146 176.870 -0.009 0.000 1.033 196 L CA -0.050 54.797 54.840 0.011 0.000 0.848 196 L CB 0.795 42.982 42.059 0.214 0.000 1.226 196 L HN 0.762 nan 8.230 nan 0.000 0.429 197 Y N 3.789 124.216 120.300 0.211 0.000 2.395 197 Y HA 0.474 5.025 4.550 0.001 0.000 0.293 197 Y C 1.553 177.572 175.900 0.199 0.000 1.123 197 Y CA 0.410 58.629 58.100 0.199 0.000 1.227 197 Y CB -0.035 38.547 38.460 0.204 0.000 1.012 197 Y HN 0.664 nan 8.280 nan 0.000 0.552 198 G N -1.629 107.341 108.800 0.283 0.000 2.315 198 G HA2 0.424 4.385 3.960 0.001 0.000 0.294 198 G HA3 0.424 4.385 3.960 0.001 0.000 0.294 198 G C -2.144 172.861 174.900 0.175 0.000 1.300 198 G CA -0.472 44.738 45.100 0.184 0.000 0.843 198 G HN 0.088 nan 8.290 nan 0.000 0.527 199 Y N -1.858 118.597 120.300 0.258 0.000 2.641 199 Y HA 0.827 5.378 4.550 0.001 0.000 0.333 199 Y C -1.012 175.181 175.900 0.489 0.000 1.174 199 Y CA -1.998 56.244 58.100 0.236 0.000 1.057 199 Y CB 0.822 39.345 38.460 0.105 0.000 1.322 199 Y HN 1.527 nan 8.280 nan 0.000 0.457 200 F N -1.194 119.012 119.950 0.427 0.000 3.090 200 F HA 0.883 5.410 4.527 0.001 0.000 0.324 200 F C -1.199 174.879 175.800 0.464 0.000 1.189 200 F CA -0.847 57.398 58.000 0.407 0.000 0.907 200 F CB 1.546 40.724 39.000 0.297 0.000 1.445 200 F HN 1.009 nan 8.300 nan 0.000 0.500 201 H N -1.256 118.075 119.070 0.434 0.000 2.948 201 H HA 0.673 5.230 4.556 0.001 0.000 0.315 201 H C -2.306 173.219 175.328 0.328 0.000 1.360 201 H CA -0.524 55.670 56.048 0.243 0.000 1.125 201 H CB 1.724 31.539 29.762 0.089 0.000 1.844 201 H HN 0.810 nan 8.280 nan 0.000 0.529 202 D N -0.679 119.889 120.400 0.280 0.000 2.867 202 D HA 0.495 5.135 4.640 0.001 0.000 0.308 202 D C 1.282 177.718 176.300 0.228 0.000 1.202 202 D CA -0.125 54.000 54.000 0.209 0.000 1.035 202 D CB 0.572 41.516 40.800 0.240 0.000 1.427 202 D HN 0.590 nan 8.370 nan 0.000 0.570 203 A N -0.551 122.361 122.820 0.152 0.000 1.884 203 A HA -0.104 4.216 4.320 0.001 0.000 0.219 203 A C 1.857 179.487 177.584 0.077 0.000 1.197 203 A CA 3.430 55.535 52.037 0.114 0.000 0.637 203 A CB -1.463 17.587 19.000 0.084 0.000 0.827 203 A HN 0.917 nan 8.150 nan 0.000 0.450 204 T N -4.364 110.220 114.554 0.049 0.000 3.132 204 T HA 0.565 4.916 4.350 0.001 0.000 0.274 204 T C 0.312 174.963 174.700 -0.081 0.000 1.011 204 T CA -0.412 61.694 62.100 0.009 0.000 0.899 204 T CB 0.090 68.979 68.868 0.036 0.000 1.089 204 T HN 0.366 nan 8.240 nan 0.000 0.543 205 R N -0.145 120.267 120.500 -0.145 0.000 2.740 205 R HA 0.768 5.109 4.340 0.001 0.000 0.273 205 R C -1.766 174.257 176.300 -0.462 0.000 0.998 205 R CA -0.711 55.137 56.100 -0.420 0.000 0.900 205 R CB 2.612 32.491 30.300 -0.701 0.000 1.223 205 R HN 0.086 nan 8.270 nan 0.000 0.466 206 V N 2.409 121.964 119.914 -0.599 0.000 2.495 206 V HA 0.476 4.596 4.120 0.001 0.000 0.298 206 V C -1.316 174.334 176.094 -0.741 0.000 1.031 206 V CA -0.760 61.264 62.300 -0.460 0.000 0.871 206 V CB 1.466 33.111 31.823 -0.298 0.000 0.988 206 V HN 0.582 nan 8.190 nan 0.000 0.432 207 Y N 4.667 124.700 120.300 -0.444 0.000 2.341 207 Y HA 0.680 5.230 4.550 0.001 0.000 0.338 207 Y C -0.094 175.562 175.900 -0.407 0.000 0.965 207 Y CA -0.750 56.979 58.100 -0.619 0.000 1.108 207 Y CB 1.630 39.249 38.460 -1.402 0.000 1.180 207 Y HN 0.388 nan 8.280 nan 0.000 0.458 208 L N 5.134 126.287 121.223 -0.116 0.000 2.333 208 L HA 0.543 4.884 4.340 0.001 0.000 0.280 208 L C -0.634 176.246 176.870 0.017 0.000 1.004 208 L CA -0.703 54.136 54.840 -0.002 0.000 0.820 208 L CB 1.694 43.738 42.059 -0.026 0.000 1.247 208 L HN 0.575 nan 8.230 nan 0.000 0.416 209 I N 4.998 125.607 120.570 0.064 0.000 2.281 209 I HA 0.286 4.457 4.170 0.001 0.000 0.293 209 I C -0.207 176.052 176.117 0.238 0.000 1.085 209 I CA -0.022 61.318 61.300 0.068 0.000 1.257 209 I CB 0.392 38.370 38.000 -0.037 0.000 1.430 209 I HN 0.388 nan 8.210 nan 0.000 0.489 210 L N 4.979 126.343 121.223 0.236 0.000 2.313 210 L HA 0.474 4.814 4.340 0.001 0.000 0.268 210 L C 0.460 177.541 176.870 0.351 0.000 1.010 210 L CA -0.875 54.114 54.840 0.247 0.000 0.814 210 L CB 1.419 43.605 42.059 0.212 0.000 1.304 210 L HN 0.506 nan 8.230 nan 0.000 0.441 211 E N 0.602 120.943 120.200 0.235 0.000 2.392 211 E HA -0.043 4.307 4.350 0.001 0.000 0.264 211 E C -1.567 175.205 176.600 0.287 0.000 1.024 211 E CA -0.291 56.318 56.400 0.349 0.000 0.903 211 E CB 0.670 30.459 29.700 0.148 0.000 0.963 211 E HN 0.398 nan 8.360 nan 0.000 0.432 212 Y N 3.301 123.677 120.300 0.127 0.000 2.367 212 Y HA 0.449 4.999 4.550 0.001 0.000 0.342 212 Y C -0.864 175.065 175.900 0.048 0.000 0.979 212 Y CA -1.117 57.014 58.100 0.052 0.000 1.161 212 Y CB 0.942 39.393 38.460 -0.015 0.000 1.155 212 Y HN 0.482 nan 8.280 nan 0.000 0.503 213 A N 9.703 132.284 122.820 -0.398 0.000 2.341 213 A HA 0.420 4.741 4.320 0.001 0.000 0.326 213 A C -1.952 175.200 177.584 -0.721 0.000 1.402 213 A CA -1.534 50.257 52.037 -0.409 0.000 0.957 213 A CB 0.186 19.087 19.000 -0.166 0.000 1.151 213 A HN 0.712 nan 8.150 nan 0.000 0.533 214 P HA -0.062 nan 4.420 nan 0.000 0.230 214 P C 0.664 177.832 177.300 -0.219 0.000 1.158 214 P CA 0.787 63.524 63.100 -0.605 0.000 0.769 214 P CB 0.248 31.731 31.700 -0.360 0.000 0.807 215 L N -1.359 119.761 121.223 -0.173 0.000 2.653 215 L HA 0.308 4.649 4.340 0.001 0.000 0.231 215 L C 1.331 178.166 176.870 -0.058 0.000 1.153 215 L CA 0.116 54.904 54.840 -0.086 0.000 0.933 215 L CB -0.693 41.322 42.059 -0.073 0.000 1.175 215 L HN 0.084 nan 8.230 nan 0.000 0.473 216 G N 0.945 109.705 108.800 -0.066 0.000 2.645 216 G HA2 -0.290 3.670 3.960 0.001 0.000 0.239 216 G HA3 -0.290 3.670 3.960 0.001 0.000 0.239 216 G C 0.079 174.973 174.900 -0.010 0.000 1.331 216 G CA -0.147 44.942 45.100 -0.018 0.000 0.890 216 G HN 0.306 nan 8.290 nan 0.000 0.572 217 T N -2.197 112.377 114.554 0.032 0.000 2.909 217 T HA 0.570 4.921 4.350 0.001 0.000 0.289 217 T C 1.592 176.337 174.700 0.074 0.000 1.005 217 T CA 0.242 62.376 62.100 0.058 0.000 1.084 217 T CB 1.719 70.656 68.868 0.115 0.000 0.975 217 T HN 1.319 nan 8.240 nan 0.000 0.509 218 V N 1.702 121.655 119.914 0.065 0.000 2.392 218 V HA -0.139 3.982 4.120 0.001 0.000 0.249 218 V C 2.063 178.302 176.094 0.242 0.000 1.059 218 V CA 1.778 64.134 62.300 0.092 0.000 1.051 218 V CB -1.341 30.506 31.823 0.039 0.000 0.658 218 V HN 0.938 nan 8.190 nan 0.000 0.455 219 Y N 1.139 121.510 120.300 0.118 0.000 2.181 219 Y HA -0.180 4.371 4.550 0.001 0.000 0.288 219 Y C 2.736 178.690 175.900 0.091 0.000 1.146 219 Y CA 1.593 59.759 58.100 0.110 0.000 1.164 219 Y CB -0.187 38.320 38.460 0.079 0.000 0.982 219 Y HN 0.038 nan 8.280 nan 0.000 0.515 220 R N 0.568 121.109 120.500 0.069 0.000 2.081 220 R HA -0.206 4.135 4.340 0.001 0.000 0.235 220 R C 2.262 178.550 176.300 -0.020 0.000 1.131 220 R CA 1.735 57.826 56.100 -0.015 0.000 0.960 220 R CB -0.880 29.452 30.300 0.053 0.000 0.856 220 R HN 0.584 nan 8.270 nan 0.000 0.436 221 E N 0.519 120.759 120.200 0.068 0.000 2.085 221 E HA -0.198 4.152 4.350 0.001 0.000 0.194 221 E C 1.953 178.688 176.600 0.225 0.000 0.994 221 E CA 1.024 57.508 56.400 0.141 0.000 0.801 221 E CB -0.087 29.714 29.700 0.169 0.000 0.743 221 E HN 0.076 nan 8.360 nan 0.000 0.453 222 L N 1.189 122.518 121.223 0.176 0.000 2.083 222 L HA -0.197 4.144 4.340 0.001 0.000 0.209 222 L C 2.216 178.974 176.870 -0.187 0.000 1.083 222 L CA 1.768 56.519 54.840 -0.148 0.000 0.752 222 L CB -0.323 41.527 42.059 -0.349 0.000 0.899 222 L HN 0.177 nan 8.230 nan 0.000 0.433 223 Q N -0.829 118.819 119.800 -0.253 0.000 2.167 223 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 223 Q C 2.208 178.148 176.000 -0.101 0.000 0.970 223 Q CA 1.554 57.221 55.803 -0.227 0.000 0.855 223 Q CB -0.128 28.434 28.738 -0.294 0.000 0.911 223 Q HN 0.502 nan 8.270 nan 0.000 0.438 224 K N 0.827 121.197 120.400 -0.050 0.000 2.057 224 K HA -0.079 4.241 4.320 0.001 0.000 0.206 224 K C 1.655 178.260 176.600 0.008 0.000 1.050 224 K CA 0.879 57.160 56.287 -0.010 0.000 0.935 224 K CB 0.139 32.647 32.500 0.013 0.000 0.715 224 K HN 0.170 nan 8.250 nan 0.000 0.439 225 L N 0.128 121.381 121.223 0.049 0.000 2.592 225 L HA 0.097 4.437 4.340 0.001 0.000 0.227 225 L C 1.004 177.879 176.870 0.009 0.000 1.127 225 L CA 0.034 54.914 54.840 0.066 0.000 0.884 225 L CB 0.202 42.380 42.059 0.197 0.000 1.065 225 L HN 0.207 nan 8.230 nan 0.000 0.457 226 S N 0.085 115.758 115.700 -0.047 0.000 1.619 226 S HA -0.260 4.211 4.470 0.001 0.000 0.235 226 S C 0.344 174.864 174.600 -0.134 0.000 0.805 226 S CA 2.329 60.480 58.200 -0.081 0.000 1.403 226 S CB -0.559 62.608 63.200 -0.056 0.000 1.782 226 S HN 0.734 nan 8.310 nan 0.000 0.524 227 K N -0.349 119.978 120.400 -0.120 0.000 2.587 227 K HA 0.654 4.975 4.320 0.001 0.000 0.276 227 K C -1.416 175.186 176.600 0.004 0.000 0.956 227 K CA -0.981 55.200 56.287 -0.177 0.000 0.857 227 K CB 0.821 33.261 32.500 -0.100 0.000 1.431 227 K HN 0.061 nan 8.250 nan 0.000 0.420 228 F N 1.425 121.386 119.950 0.018 0.000 2.403 228 F HA 0.268 4.796 4.527 0.001 0.000 0.326 228 F C 0.708 176.502 175.800 -0.011 0.000 1.081 228 F CA -1.048 56.936 58.000 -0.028 0.000 1.041 228 F CB 0.768 39.727 39.000 -0.069 0.000 1.234 228 F HN 0.742 nan 8.300 nan 0.000 0.503 229 D N -0.652 119.842 120.400 0.156 0.000 2.433 229 D HA 0.153 4.793 4.640 0.001 0.000 0.255 229 D C 0.615 176.978 176.300 0.105 0.000 1.226 229 D CA -0.354 53.693 54.000 0.078 0.000 1.015 229 D CB 0.542 41.341 40.800 -0.002 0.000 1.091 229 D HN 0.589 nan 8.370 nan 0.000 0.527 230 E N -1.072 119.187 120.200 0.098 0.000 2.110 230 E HA -0.254 4.097 4.350 0.001 0.000 0.193 230 E C 1.810 178.324 176.600 -0.143 0.000 0.988 230 E CA 0.863 57.322 56.400 0.099 0.000 0.804 230 E CB -0.081 29.690 29.700 0.118 0.000 0.745 230 E HN 0.592 nan 8.360 nan 0.000 0.458 231 Q N 0.918 120.619 119.800 -0.165 0.000 2.079 231 Q HA -0.210 4.130 4.340 0.001 0.000 0.200 231 Q C 2.268 178.101 176.000 -0.277 0.000 0.974 231 Q CA 1.269 56.933 55.803 -0.232 0.000 0.840 231 Q CB 0.066 28.691 28.738 -0.188 0.000 0.898 231 Q HN -0.052 nan 8.270 nan 0.000 0.430 232 R N -0.020 120.297 120.500 -0.304 0.000 2.082 232 R HA -0.106 4.235 4.340 0.001 0.000 0.234 232 R C 2.119 178.069 176.300 -0.583 0.000 1.136 232 R CA 2.556 58.313 56.100 -0.572 0.000 0.935 232 R CB -1.019 28.914 30.300 -0.613 0.000 0.842 232 R HN 0.239 nan 8.270 nan 0.000 0.430 233 T N 0.532 114.991 114.554 -0.157 0.000 2.652 233 T HA -0.169 4.181 4.350 0.001 0.000 0.267 233 T C 1.796 176.599 174.700 0.173 0.000 1.039 233 T CA 1.854 64.076 62.100 0.203 0.000 1.153 233 T CB -0.721 68.449 68.868 0.505 0.000 0.863 233 T HN 0.468 nan 8.240 nan 0.000 0.428 234 A N 1.102 123.893 122.820 -0.048 0.000 1.948 234 A HA -0.171 4.150 4.320 0.001 0.000 0.220 234 A C 2.541 180.086 177.584 -0.065 0.000 1.177 234 A CA 2.281 54.211 52.037 -0.178 0.000 0.636 234 A CB -1.239 17.399 19.000 -0.602 0.000 0.815 234 A HN 0.517 nan 8.150 nan 0.000 0.449 235 T N -1.283 113.192 114.554 -0.132 0.000 2.770 235 T HA -0.093 4.258 4.350 0.001 0.000 0.263 235 T C 1.776 176.526 174.700 0.084 0.000 1.039 235 T CA 1.473 63.523 62.100 -0.084 0.000 1.142 235 T CB -0.408 68.345 68.868 -0.190 0.000 0.868 235 T HN 0.496 nan 8.240 nan 0.000 0.435 236 Y N 1.311 121.618 120.300 0.012 0.000 2.181 236 Y HA -0.031 4.520 4.550 0.001 0.000 0.288 236 Y C 2.414 178.414 175.900 0.167 0.000 1.146 236 Y CA -0.400 57.739 58.100 0.066 0.000 1.164 236 Y CB -0.869 37.612 38.460 0.035 0.000 0.982 236 Y HN 0.163 nan 8.280 nan 0.000 0.515 237 I N -0.517 120.283 120.570 0.384 0.000 2.226 237 I HA -0.260 3.911 4.170 0.001 0.000 0.245 237 I C 2.129 178.355 176.117 0.183 0.000 1.100 237 I CA 1.603 63.074 61.300 0.286 0.000 1.374 237 I CB -1.641 36.528 38.000 0.281 0.000 1.057 237 I HN 0.184 nan 8.210 nan 0.000 0.413 238 T N 0.472 115.115 114.554 0.148 0.000 2.746 238 T HA -0.179 4.171 4.350 0.001 0.000 0.267 238 T C 1.819 176.584 174.700 0.109 0.000 1.039 238 T CA 1.341 63.505 62.100 0.105 0.000 1.142 238 T CB -0.172 68.736 68.868 0.067 0.000 0.866 238 T HN 0.389 nan 8.240 nan 0.000 0.444 239 E N 0.670 120.949 120.200 0.131 0.000 2.051 239 E HA -0.052 4.298 4.350 0.001 0.000 0.192 239 E C 2.237 178.897 176.600 0.100 0.000 0.991 239 E CA 0.881 57.358 56.400 0.129 0.000 0.799 239 E CB -0.286 29.500 29.700 0.145 0.000 0.748 239 E HN 0.378 nan 8.360 nan 0.000 0.449 240 L N 0.455 121.737 121.223 0.099 0.000 2.012 240 L HA -0.224 4.117 4.340 0.001 0.000 0.210 240 L C 2.566 179.445 176.870 0.016 0.000 1.073 240 L CA 1.130 55.998 54.840 0.046 0.000 0.748 240 L CB -0.470 41.628 42.059 0.066 0.000 0.891 240 L HN 0.179 nan 8.230 nan 0.000 0.431 241 A N 0.017 122.864 122.820 0.046 0.000 1.933 241 A HA -0.245 4.075 4.320 0.001 0.000 0.218 241 A C 1.997 179.591 177.584 0.016 0.000 1.175 241 A CA 2.177 54.231 52.037 0.028 0.000 0.628 241 A CB -0.834 18.202 19.000 0.061 0.000 0.814 241 A HN 0.527 nan 8.150 nan 0.000 0.444 242 N N -0.206 118.522 118.700 0.047 0.000 2.120 242 N HA -0.063 4.678 4.740 0.001 0.000 0.188 242 N C 1.966 177.458 175.510 -0.029 0.000 1.024 242 N CA 1.000 54.095 53.050 0.075 0.000 0.852 242 N CB -0.213 38.365 38.487 0.153 0.000 1.003 242 N HN 0.506 nan 8.380 nan 0.000 0.424 243 A N 1.118 123.829 122.820 -0.182 0.000 1.855 243 A HA -0.070 4.250 4.320 0.001 0.000 0.215 243 A C 2.114 179.606 177.584 -0.154 0.000 1.191 243 A CA 0.994 52.743 52.037 -0.480 0.000 0.613 243 A CB -0.782 18.053 19.000 -0.275 0.000 0.829 243 A HN 0.160 nan 8.150 nan 0.000 0.442 244 L N -0.505 120.662 121.223 -0.092 0.000 2.083 244 L HA -0.155 4.185 4.340 0.001 0.000 0.209 244 L C 2.874 179.579 176.870 -0.274 0.000 1.083 244 L CA 1.449 56.207 54.840 -0.137 0.000 0.752 244 L CB -0.388 41.565 42.059 -0.176 0.000 0.899 244 L HN 0.490 nan 8.230 nan 0.000 0.433 245 S N -0.803 114.810 115.700 -0.146 0.000 2.383 245 S HA -0.245 4.226 4.470 0.001 0.000 0.227 245 S C 2.076 176.689 174.600 0.022 0.000 1.026 245 S CA 1.078 59.236 58.200 -0.071 0.000 0.981 245 S CB -0.317 62.897 63.200 0.023 0.000 0.818 245 S HN 0.536 nan 8.310 nan 0.000 0.472 246 Y N 1.219 121.479 120.300 -0.066 0.000 2.200 246 Y HA -0.091 4.460 4.550 0.001 0.000 0.290 246 Y C 2.431 178.329 175.900 -0.004 0.000 1.137 246 Y CA 1.299 59.392 58.100 -0.010 0.000 1.163 246 Y CB -1.022 37.431 38.460 -0.011 0.000 0.988 246 Y HN 0.380 nan 8.280 nan 0.000 0.518 247 C N 0.351 119.473 119.300 -0.297 0.000 2.440 247 C HA -0.149 4.311 4.460 0.001 0.000 0.278 247 C C 2.535 177.505 174.990 -0.034 0.000 1.295 247 C CA 1.490 60.331 59.018 -0.295 0.000 1.738 247 C CB -1.531 26.206 27.740 -0.005 0.000 1.987 247 C HN 0.669 nan 8.230 nan 0.000 0.492 248 H N 0.447 119.485 119.070 -0.052 0.000 2.457 248 H HA -0.114 4.442 4.556 0.001 0.000 0.294 248 H C 2.360 177.662 175.328 -0.044 0.000 1.064 248 H CA 1.327 57.368 56.048 -0.012 0.000 1.330 248 H CB 0.003 29.785 29.762 0.034 0.000 1.395 248 H HN 0.582 nan 8.280 nan 0.000 0.541 249 S N 0.390 116.116 115.700 0.044 0.000 2.603 249 S HA -0.018 4.453 4.470 0.001 0.000 0.229 249 S C 1.333 175.898 174.600 -0.058 0.000 0.972 249 S CA 0.511 58.713 58.200 0.004 0.000 0.935 249 S CB 0.164 63.374 63.200 0.017 0.000 0.769 249 S HN 0.196 nan 8.310 nan 0.000 0.536 250 K N 0.812 121.141 120.400 -0.118 0.000 2.478 250 K HA 0.322 4.643 4.320 0.001 0.000 0.205 250 K C 0.048 176.614 176.600 -0.057 0.000 1.033 250 K CA -0.251 55.959 56.287 -0.128 0.000 1.091 250 K CB 0.198 32.533 32.500 -0.274 0.000 0.844 250 K HN 0.370 nan 8.250 nan 0.000 0.507 251 R N -0.227 120.262 120.500 -0.018 0.000 3.953 251 R HA -0.131 4.209 4.340 0.001 0.000 0.340 251 R C -0.362 175.951 176.300 0.022 0.000 1.195 251 R CA 0.556 56.654 56.100 -0.003 0.000 0.929 251 R CB -2.179 28.119 30.300 -0.003 0.000 1.402 251 R HN -0.085 nan 8.270 nan 0.000 0.540 252 V N 1.764 121.708 119.914 0.050 0.000 2.435 252 V HA 0.515 4.636 4.120 0.001 0.000 0.290 252 V C 0.703 176.968 176.094 0.286 0.000 1.030 252 V CA -0.509 61.867 62.300 0.127 0.000 0.881 252 V CB 1.979 33.831 31.823 0.049 0.000 0.983 252 V HN 0.106 nan 8.190 nan 0.000 0.445 253 I N 3.113 123.859 120.570 0.294 0.000 2.750 253 I HA 0.558 4.728 4.170 0.001 0.000 0.308 253 I C -0.610 175.744 176.117 0.395 0.000 1.016 253 I CA -0.763 60.735 61.300 0.329 0.000 1.098 253 I CB 2.065 40.139 38.000 0.124 0.000 1.279 253 I HN 0.696 nan 8.210 nan 0.000 0.454 254 H N 2.717 121.914 119.070 0.212 0.000 2.747 254 H HA 0.520 5.077 4.556 0.001 0.000 0.371 254 H C -0.379 174.921 175.328 -0.047 0.000 1.161 254 H CA -0.803 55.215 56.048 -0.050 0.000 1.167 254 H CB 1.589 31.205 29.762 -0.243 0.000 1.732 254 H HN 0.561 nan 8.280 nan 0.000 0.544 255 R N 2.133 122.306 120.500 -0.544 0.000 2.502 255 R HA 0.191 4.531 4.340 0.001 0.000 0.188 255 R C -0.404 175.880 176.300 -0.028 0.000 1.063 255 R CA -0.502 55.459 56.100 -0.231 0.000 1.174 255 R CB -0.413 29.723 30.300 -0.274 0.000 1.531 255 R HN 0.701 nan 8.270 nan 0.000 0.525 256 D N 0.340 120.724 120.400 -0.026 0.000 2.361 256 D HA 0.151 4.792 4.640 0.001 0.000 0.239 256 D C -0.073 176.296 176.300 0.115 0.000 1.200 256 D CA -0.084 53.957 54.000 0.068 0.000 0.915 256 D CB 0.898 41.724 40.800 0.042 0.000 1.170 256 D HN 0.399 nan 8.370 nan 0.000 0.444 257 I N -0.378 120.256 120.570 0.107 0.000 2.499 257 I HA 0.251 4.422 4.170 0.001 0.000 0.288 257 I C -0.014 176.127 176.117 0.041 0.000 1.048 257 I CA -0.856 60.494 61.300 0.082 0.000 1.062 257 I CB 1.921 39.932 38.000 0.018 0.000 1.238 257 I HN 0.102 nan 8.210 nan 0.000 0.426 258 K N 6.003 126.422 120.400 0.031 0.000 2.208 258 K HA 0.451 4.771 4.320 0.001 0.000 0.247 258 K C -2.077 174.547 176.600 0.040 0.000 0.953 258 K CA -1.653 54.641 56.287 0.012 0.000 0.837 258 K CB 1.847 34.333 32.500 -0.023 0.000 1.131 258 K HN 0.130 nan 8.250 nan 0.000 0.431 259 P HA -0.153 nan 4.420 nan 0.000 0.218 259 P C 0.331 177.720 177.300 0.148 0.000 1.148 259 P CA 1.216 64.439 63.100 0.205 0.000 0.822 259 P CB 0.303 32.226 31.700 0.372 0.000 0.784 260 E N -0.754 119.451 120.200 0.008 0.000 2.209 260 E HA -0.128 4.223 4.350 0.001 0.000 0.196 260 E C 0.973 177.589 176.600 0.028 0.000 0.993 260 E CA 0.923 57.311 56.400 -0.020 0.000 0.819 260 E CB -0.736 28.872 29.700 -0.153 0.000 0.745 260 E HN 0.288 nan 8.360 nan 0.000 0.477 261 N N -0.094 118.623 118.700 0.028 0.000 2.251 261 N HA 0.120 4.860 4.740 0.001 0.000 0.217 261 N C -0.643 174.881 175.510 0.024 0.000 1.124 261 N CA 0.115 53.184 53.050 0.032 0.000 0.843 261 N CB 0.638 39.143 38.487 0.029 0.000 1.024 261 N HN 0.120 nan 8.380 nan 0.000 0.501 262 L N 1.232 122.474 121.223 0.033 0.000 2.313 262 L HA 0.504 4.845 4.340 0.001 0.000 0.283 262 L C -0.178 176.684 176.870 -0.013 0.000 1.013 262 L CA -0.508 54.334 54.840 0.003 0.000 0.816 262 L CB 1.718 43.785 42.059 0.014 0.000 1.236 262 L HN -0.219 nan 8.230 nan 0.000 0.419 263 L N 3.732 124.934 121.223 -0.034 0.000 2.332 263 L HA 0.613 4.953 4.340 0.001 0.000 0.269 263 L C -0.624 176.193 176.870 -0.089 0.000 1.016 263 L CA -0.774 54.038 54.840 -0.046 0.000 0.809 263 L CB 2.135 44.177 42.059 -0.028 0.000 1.280 263 L HN 0.428 nan 8.230 nan 0.000 0.447 264 L N 0.603 121.767 121.223 -0.097 0.000 2.322 264 L HA 0.571 4.911 4.340 0.001 0.000 0.281 264 L C 0.535 177.341 176.870 -0.105 0.000 1.014 264 L CA -0.468 54.308 54.840 -0.108 0.000 0.815 264 L CB 1.649 43.646 42.059 -0.103 0.000 1.247 264 L HN 0.634 nan 8.230 nan 0.000 0.421 265 G N 0.296 109.049 108.800 -0.078 0.000 2.616 265 G HA2 0.224 4.185 3.960 0.001 0.000 0.268 265 G HA3 0.224 4.185 3.960 0.001 0.000 0.268 265 G C 1.010 175.869 174.900 -0.069 0.000 1.213 265 G CA 0.185 45.242 45.100 -0.072 0.000 0.926 265 G HN 0.743 nan 8.290 nan 0.000 0.523 266 S N -0.721 114.945 115.700 -0.057 0.000 2.400 266 S HA -0.078 4.393 4.470 0.001 0.000 0.232 266 S C 2.056 176.641 174.600 -0.025 0.000 1.025 266 S CA 1.481 59.658 58.200 -0.039 0.000 0.993 266 S CB -0.234 62.959 63.200 -0.012 0.000 0.808 266 S HN 1.083 nan 8.310 nan 0.000 0.478 267 A N 0.386 123.195 122.820 -0.018 0.000 2.337 267 A HA 0.613 4.934 4.320 0.001 0.000 0.227 267 A C 1.644 179.218 177.584 -0.017 0.000 1.259 267 A CA 0.381 52.409 52.037 -0.016 0.000 0.870 267 A CB -1.136 17.859 19.000 -0.009 0.000 0.927 267 A HN 1.512 nan 8.150 nan 0.000 0.497 268 G N -0.738 108.050 108.800 -0.019 0.000 2.179 268 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 268 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 268 G C -0.050 174.874 174.900 0.041 0.000 0.977 268 G CA 0.268 45.366 45.100 -0.002 0.000 0.641 268 G HN 0.526 nan 8.290 nan 0.000 0.533 269 E N 0.579 120.790 120.200 0.018 0.000 2.360 269 E HA 0.362 4.713 4.350 0.001 0.000 0.269 269 E C 1.199 177.788 176.600 -0.018 0.000 1.022 269 E CA -0.272 56.148 56.400 0.033 0.000 0.887 269 E CB 1.267 30.979 29.700 0.019 0.000 0.990 269 E HN 0.697 nan 8.360 nan 0.000 0.426 270 L N 0.933 122.127 121.223 -0.048 0.000 2.418 270 L HA 0.411 4.751 4.340 0.001 0.000 0.265 270 L C -0.453 176.384 176.870 -0.055 0.000 1.143 270 L CA -0.567 54.182 54.840 -0.152 0.000 0.809 270 L CB 0.810 42.654 42.059 -0.359 0.000 1.124 270 L HN 0.153 nan 8.230 nan 0.000 0.456 271 K N 5.236 125.602 120.400 -0.056 0.000 2.507 271 K HA 0.476 4.796 4.320 0.001 0.000 0.252 271 K C -0.813 175.780 176.600 -0.013 0.000 0.943 271 K CA -0.483 55.797 56.287 -0.011 0.000 0.808 271 K CB 2.371 34.866 32.500 -0.008 0.000 1.142 271 K HN 0.682 nan 8.250 nan 0.000 0.426 272 I N 2.270 122.844 120.570 0.007 0.000 2.581 272 I HA -0.055 4.115 4.170 0.001 0.000 0.285 272 I C 1.087 177.196 176.117 -0.012 0.000 1.129 272 I CA 0.314 61.603 61.300 -0.017 0.000 1.397 272 I CB 0.769 38.762 38.000 -0.012 0.000 1.399 272 I HN 0.727 nan 8.210 nan 0.000 0.537 273 A N 4.661 127.458 122.820 -0.038 0.000 2.469 273 A HA 0.131 4.451 4.320 0.001 0.000 0.245 273 A C 0.406 177.942 177.584 -0.081 0.000 1.221 273 A CA -0.326 51.674 52.037 -0.062 0.000 0.946 273 A CB -0.301 18.707 19.000 0.013 0.000 1.049 273 A HN 0.781 nan 8.150 nan 0.000 0.529 274 D N -1.946 118.425 120.400 -0.050 0.000 2.414 274 D HA 0.334 4.974 4.640 0.001 0.000 0.251 274 D C -0.193 176.044 176.300 -0.104 0.000 1.252 274 D CA -0.296 53.730 54.000 0.044 0.000 0.999 274 D CB 0.098 40.916 40.800 0.030 0.000 1.093 274 D HN 0.017 nan 8.370 nan 0.000 0.515 275 F N -1.535 118.406 119.950 -0.014 0.000 2.764 275 F HA 0.378 4.906 4.527 0.001 0.000 0.310 275 F C 1.587 177.255 175.800 -0.220 0.000 1.124 275 F CA -0.811 57.206 58.000 0.027 0.000 1.252 275 F CB 0.708 39.784 39.000 0.126 0.000 1.010 275 F HN 0.523 nan 8.300 nan 0.000 0.518 276 G N 0.418 108.973 108.800 -0.409 0.000 2.990 276 G HA2 0.023 3.983 3.960 0.001 0.000 0.256 276 G HA3 0.023 3.983 3.960 0.001 0.000 0.256 276 G C -0.502 173.956 174.900 -0.736 0.000 0.798 276 G CA -0.129 44.616 45.100 -0.591 0.000 2.012 276 G HN 0.286 nan 8.290 nan 0.000 0.598 277 W N 0.141 121.428 121.300 -0.020 0.000 2.578 277 W HA 0.659 5.320 4.660 0.001 0.000 0.353 277 W C 0.478 177.005 176.519 0.013 0.000 1.088 277 W CA -0.601 56.762 57.345 0.030 0.000 1.235 277 W CB 1.826 31.337 29.460 0.085 0.000 1.362 277 W HN 0.384 nan 8.180 nan 0.000 0.592 278 S N -0.858 115.012 115.700 0.283 0.000 2.615 278 S HA 0.753 5.224 4.470 0.001 0.000 0.268 278 S C -1.382 173.297 174.600 0.130 0.000 1.146 278 S CA -1.092 57.199 58.200 0.151 0.000 0.818 278 S CB 0.943 64.190 63.200 0.077 0.000 1.111 278 S HN 0.290 nan 8.310 nan 0.000 0.465 293 L N 1.062 122.313 121.223 0.047 0.000 2.011 293 L HA -0.239 4.102 4.340 0.001 0.000 0.225 293 L C 2.504 179.366 176.870 -0.013 0.000 1.084 293 L CA 2.418 57.267 54.840 0.015 0.000 0.791 293 L CB -1.045 41.008 42.059 -0.010 0.000 0.898 293 L HN 0.757 nan 8.230 nan 0.000 0.440 294 D N -0.815 119.539 120.400 -0.075 0.000 2.382 294 D HA -0.261 4.380 4.640 0.001 0.000 0.194 294 D C 1.477 177.461 176.300 -0.527 0.000 1.026 294 D CA 2.107 55.917 54.000 -0.316 0.000 0.913 294 D CB -0.169 40.366 40.800 -0.442 0.000 0.894 294 D HN 0.529 nan 8.370 nan 0.000 0.453 295 Y N -0.603 119.691 120.300 -0.009 0.000 2.481 295 Y HA 0.317 4.868 4.550 0.001 0.000 0.247 295 Y C 0.739 176.633 175.900 -0.010 0.000 1.151 295 Y CA -0.324 57.770 58.100 -0.009 0.000 1.238 295 Y CB 0.399 38.853 38.460 -0.010 0.000 1.179 295 Y HN -0.192 nan 8.280 nan 0.000 0.524 296 L N 4.139 125.409 121.223 0.080 0.000 2.326 296 L HA 0.353 4.694 4.340 0.001 0.000 0.278 296 L C -1.998 174.881 176.870 0.015 0.000 1.092 296 L CA -1.936 52.932 54.840 0.047 0.000 0.810 296 L CB 0.815 42.895 42.059 0.034 0.000 1.153 296 L HN -0.070 nan 8.230 nan 0.000 0.439 297 P HA 0.225 nan 4.420 nan 0.000 0.276 297 P C -2.309 174.990 177.300 -0.000 0.000 1.252 297 P CA -1.609 61.493 63.100 0.004 0.000 0.802 297 P CB 0.584 32.288 31.700 0.007 0.000 1.035 298 P HA -0.181 nan 4.420 nan 0.000 0.218 298 P C 0.967 178.264 177.300 -0.005 0.000 1.148 298 P CA 1.561 64.660 63.100 -0.003 0.000 0.822 298 P CB 0.092 31.791 31.700 -0.002 0.000 0.784 299 E N -0.182 120.016 120.200 -0.004 0.000 2.160 299 E HA -0.110 4.241 4.350 0.001 0.000 0.195 299 E C 2.038 178.631 176.600 -0.011 0.000 0.991 299 E CA 1.261 57.657 56.400 -0.007 0.000 0.810 299 E CB -0.788 28.911 29.700 -0.003 0.000 0.742 299 E HN 0.334 nan 8.360 nan 0.000 0.466 300 M N -0.080 119.516 119.600 -0.007 0.000 2.495 300 M HA 0.220 4.701 4.480 0.001 0.000 0.237 300 M C 1.506 177.802 176.300 -0.007 0.000 1.131 300 M CA 0.392 55.688 55.300 -0.007 0.000 1.032 300 M CB 0.309 32.908 32.600 -0.002 0.000 1.513 300 M HN 0.219 nan 8.290 nan 0.000 0.488 301 I N -3.951 116.615 120.570 -0.007 0.000 4.244 301 I HA 0.167 4.338 4.170 0.001 0.000 0.318 301 I C 1.251 177.367 176.117 -0.003 0.000 1.282 301 I CA 0.119 61.416 61.300 -0.005 0.000 1.276 301 I CB -0.128 37.870 38.000 -0.003 0.000 1.183 301 I HN -0.002 nan 8.210 nan 0.000 0.431 302 E N 2.293 122.490 120.200 -0.005 0.000 2.472 302 E HA -0.032 4.318 4.350 0.001 0.000 0.200 302 E C 2.027 178.618 176.600 -0.015 0.000 1.046 302 E CA 0.935 57.335 56.400 0.001 0.000 0.871 302 E CB -0.038 29.652 29.700 -0.015 0.000 0.806 302 E HN 0.750 nan 8.360 nan 0.000 0.533 303 G N 1.656 110.441 108.800 -0.026 0.000 2.603 303 G HA2 -0.189 3.772 3.960 0.001 0.000 0.214 303 G HA3 -0.189 3.772 3.960 0.001 0.000 0.214 303 G C 1.551 176.436 174.900 -0.024 0.000 1.140 303 G CA -0.002 45.075 45.100 -0.039 0.000 0.800 303 G HN 0.197 nan 8.290 nan 0.000 0.533 304 R N -1.592 118.900 120.500 -0.014 0.000 2.265 304 R HA 0.410 4.750 4.340 0.001 0.000 0.194 304 R C 0.852 177.143 176.300 -0.014 0.000 0.931 304 R CA -0.183 55.909 56.100 -0.014 0.000 1.032 304 R CB -0.084 30.207 30.300 -0.015 0.000 0.980 304 R HN 0.297 nan 8.270 nan 0.000 0.497 305 M N 0.559 120.158 119.600 -0.003 0.000 2.654 305 M HA 0.242 4.723 4.480 0.001 0.000 0.310 305 M C -0.519 175.809 176.300 0.047 0.000 1.211 305 M CA -0.404 54.880 55.300 -0.028 0.000 0.947 305 M CB 0.981 33.554 32.600 -0.045 0.000 1.647 305 M HN 0.284 nan 8.290 nan 0.000 0.481 306 H N 0.977 120.032 119.070 -0.026 0.000 2.791 306 H HA -0.179 4.378 4.556 0.001 0.000 0.302 306 H C -0.062 175.255 175.328 -0.019 0.000 1.198 306 H CA 0.985 57.020 56.048 -0.021 0.000 1.145 306 H CB -1.199 28.550 29.762 -0.022 0.000 1.385 306 H HN 0.817 nan 8.280 nan 0.000 0.409 307 D N 0.937 121.362 120.400 0.042 0.000 2.117 307 D HA -0.122 4.519 4.640 0.001 0.000 0.197 307 D C 1.412 177.747 176.300 0.059 0.000 0.987 307 D CA 1.065 55.085 54.000 0.033 0.000 0.829 307 D CB -0.014 40.788 40.800 0.002 0.000 0.961 307 D HN 0.662 nan 8.370 nan 0.000 0.460 308 E N 0.359 120.568 120.200 0.016 0.000 2.533 308 E HA -0.086 4.265 4.350 0.001 0.000 0.203 308 E C 1.139 177.832 176.600 0.156 0.000 1.101 308 E CA 0.456 56.866 56.400 0.017 0.000 0.894 308 E CB 0.207 29.806 29.700 -0.168 0.000 0.843 308 E HN 0.093 nan 8.360 nan 0.000 0.552 309 K N -0.242 120.244 120.400 0.142 0.000 2.438 309 K HA 0.119 4.439 4.320 0.001 0.000 0.206 309 K C 1.476 178.156 176.600 0.134 0.000 1.081 309 K CA 0.104 56.478 56.287 0.144 0.000 1.053 309 K CB 1.019 33.593 32.500 0.124 0.000 0.908 309 K HN -0.013 nan 8.250 nan 0.000 0.556 310 V N 2.129 122.115 119.914 0.119 0.000 2.407 310 V HA -0.203 3.917 4.120 0.001 0.000 0.245 310 V C 1.445 177.640 176.094 0.169 0.000 1.041 310 V CA 2.142 64.502 62.300 0.101 0.000 1.040 310 V CB -0.441 31.410 31.823 0.046 0.000 0.671 310 V HN 0.274 nan 8.190 nan 0.000 0.455 311 D N 0.817 121.321 120.400 0.173 0.000 2.218 311 D HA -0.182 4.459 4.640 0.001 0.000 0.204 311 D C 1.944 178.329 176.300 0.142 0.000 0.976 311 D CA 1.032 55.130 54.000 0.163 0.000 0.853 311 D CB -0.583 40.311 40.800 0.156 0.000 0.939 311 D HN 0.376 nan 8.370 nan 0.000 0.481 312 L N -0.399 120.920 121.223 0.160 0.000 2.046 312 L HA -0.109 4.232 4.340 0.001 0.000 0.208 312 L C 2.494 179.447 176.870 0.138 0.000 1.077 312 L CA 1.066 55.986 54.840 0.133 0.000 0.747 312 L CB -0.511 41.635 42.059 0.145 0.000 0.896 312 L HN 0.274 nan 8.230 nan 0.000 0.432 313 W N 0.751 122.050 121.300 -0.003 0.000 2.358 313 W HA -0.186 4.475 4.660 0.001 0.000 0.303 313 W C 2.365 178.863 176.519 -0.035 0.000 1.208 313 W CA 1.718 59.045 57.345 -0.029 0.000 1.274 313 W CB -0.196 29.233 29.460 -0.052 0.000 1.138 313 W HN 0.111 nan 8.180 nan 0.000 0.515 314 S N 1.491 117.307 115.700 0.194 0.000 2.368 314 S HA -0.182 4.288 4.470 0.001 0.000 0.225 314 S C 1.985 176.545 174.600 -0.067 0.000 1.030 314 S CA 1.593 59.836 58.200 0.072 0.000 0.999 314 S CB -0.648 62.620 63.200 0.114 0.000 0.844 314 S HN 0.253 nan 8.310 nan 0.000 0.459 315 L N 0.848 122.046 121.223 -0.041 0.000 2.042 315 L HA -0.112 4.229 4.340 0.001 0.000 0.210 315 L C 2.782 179.566 176.870 -0.144 0.000 1.076 315 L CA 1.348 56.150 54.840 -0.063 0.000 0.749 315 L CB -1.201 40.855 42.059 -0.005 0.000 0.893 315 L HN 0.426 nan 8.230 nan 0.000 0.432 316 G N -0.520 108.159 108.800 -0.202 0.000 2.422 316 G HA2 -0.182 3.778 3.960 0.001 0.000 0.218 316 G HA3 -0.182 3.778 3.960 0.001 0.000 0.218 316 G C 1.569 176.243 174.900 -0.377 0.000 1.146 316 G CA 0.918 45.839 45.100 -0.298 0.000 0.769 316 G HN 0.219 nan 8.290 nan 0.000 0.547 317 V N 0.715 120.370 119.914 -0.431 0.000 2.453 317 V HA -0.043 4.077 4.120 0.001 0.000 0.247 317 V C 2.861 178.784 176.094 -0.285 0.000 1.048 317 V CA 1.163 63.235 62.300 -0.380 0.000 1.049 317 V CB -0.339 31.314 31.823 -0.283 0.000 0.672 317 V HN 0.324 nan 8.190 nan 0.000 0.457 318 L N -0.760 120.262 121.223 -0.336 0.000 2.056 318 L HA -0.207 4.133 4.340 0.001 0.000 0.207 318 L C 2.695 179.078 176.870 -0.812 0.000 1.078 318 L CA 1.617 56.078 54.840 -0.632 0.000 0.749 318 L CB -0.727 40.985 42.059 -0.577 0.000 0.901 318 L HN 0.438 nan 8.230 nan 0.000 0.433 319 C N -0.700 118.372 119.300 -0.379 0.000 2.413 319 C HA -0.271 4.189 4.460 0.001 0.000 0.276 319 C C 2.856 177.807 174.990 -0.065 0.000 1.236 319 C CA 0.956 59.902 59.018 -0.120 0.000 1.735 319 C CB -0.644 27.072 27.740 -0.041 0.000 2.031 319 C HN 0.583 nan 8.230 nan 0.000 0.474 320 Y N 1.399 121.569 120.300 -0.216 0.000 2.114 320 Y HA -0.176 4.375 4.550 0.001 0.000 0.284 320 Y C 2.486 178.323 175.900 -0.105 0.000 1.143 320 Y CA 2.488 60.498 58.100 -0.149 0.000 1.135 320 Y CB -0.668 37.634 38.460 -0.263 0.000 0.980 320 Y HN 0.486 nan 8.280 nan 0.000 0.499 321 E N -0.639 119.544 120.200 -0.027 0.000 2.110 321 E HA -0.204 4.147 4.350 0.001 0.000 0.193 321 E C 1.912 178.509 176.600 -0.005 0.000 0.988 321 E CA 1.396 57.772 56.400 -0.040 0.000 0.804 321 E CB -0.320 29.358 29.700 -0.037 0.000 0.745 321 E HN 0.450 nan 8.360 nan 0.000 0.458 322 F N 0.686 120.607 119.950 -0.048 0.000 2.134 322 F HA -0.115 4.412 4.527 0.001 0.000 0.299 322 F C 2.137 177.880 175.800 -0.095 0.000 1.097 322 F CA 0.893 58.836 58.000 -0.095 0.000 1.264 322 F CB -0.729 38.415 39.000 0.240 0.000 1.001 322 F HN 0.090 nan 8.300 nan 0.000 0.479 323 L N -1.329 119.998 121.223 0.173 0.000 2.179 323 L HA -0.081 4.260 4.340 0.001 0.000 0.208 323 L C 2.058 178.996 176.870 0.113 0.000 1.096 323 L CA 0.429 55.354 54.840 0.142 0.000 0.779 323 L CB -0.420 41.709 42.059 0.116 0.000 0.922 323 L HN -0.079 nan 8.230 nan 0.000 0.443 324 V N -1.098 118.762 119.914 -0.089 0.000 2.949 324 V HA 0.261 4.382 4.120 0.001 0.000 0.245 324 V C 1.644 177.739 176.094 0.001 0.000 1.086 324 V CA 1.101 63.367 62.300 -0.056 0.000 1.097 324 V CB 0.322 31.820 31.823 -0.541 0.000 0.762 324 V HN 0.592 nan 8.190 nan 0.000 0.470 325 G N 1.185 109.950 108.800 -0.059 0.000 2.195 325 G HA2 -0.197 3.764 3.960 0.001 0.000 0.224 325 G HA3 -0.197 3.764 3.960 0.001 0.000 0.224 325 G C 0.180 175.077 174.900 -0.005 0.000 0.990 325 G CA 0.259 45.326 45.100 -0.054 0.000 0.639 325 G HN 0.699 nan 8.290 nan 0.000 0.514 326 K N -0.666 119.751 120.400 0.028 0.000 2.532 326 K HA 0.662 4.983 4.320 0.001 0.000 0.265 326 K C -3.559 173.126 176.600 0.142 0.000 0.948 326 K CA -2.192 54.146 56.287 0.084 0.000 0.842 326 K CB 2.639 35.190 32.500 0.084 0.000 1.392 326 K HN -0.026 nan 8.250 nan 0.000 0.436 327 P HA 0.080 nan 4.420 nan 0.000 0.271 327 P C -1.961 175.286 177.300 -0.089 0.000 1.218 327 P CA -1.225 61.895 63.100 0.034 0.000 0.780 327 P CB 0.322 32.035 31.700 0.021 0.000 0.901 328 P HA -0.090 nan 4.420 nan 0.000 0.222 328 P C 0.274 176.990 177.300 -0.972 0.000 1.147 328 P CA 1.593 63.944 63.100 -1.248 0.000 0.790 328 P CB -0.060 30.235 31.700 -2.343 0.000 0.780 329 F N -0.265 119.564 119.950 -0.202 0.000 2.639 329 F HA 0.296 4.824 4.527 0.001 0.000 0.302 329 F C 1.041 176.812 175.800 -0.047 0.000 1.097 329 F CA -1.250 56.689 58.000 -0.102 0.000 1.294 329 F CB -0.578 38.372 39.000 -0.082 0.000 1.027 329 F HN -0.118 nan 8.300 nan 0.000 0.550 330 E N 1.963 122.194 120.200 0.052 0.000 2.480 330 E HA 0.380 4.730 4.350 0.001 0.000 0.258 330 E C -0.191 176.446 176.600 0.062 0.000 0.984 330 E CA 0.006 56.444 56.400 0.063 0.000 0.930 330 E CB 0.601 30.333 29.700 0.052 0.000 0.936 330 E HN 0.315 nan 8.360 nan 0.000 0.466 331 A N 4.330 127.188 122.820 0.064 0.000 2.504 331 A HA 0.326 4.646 4.320 0.001 0.000 0.285 331 A C 0.341 177.958 177.584 0.056 0.000 1.261 331 A CA -0.709 51.362 52.037 0.057 0.000 0.741 331 A CB 1.121 20.155 19.000 0.056 0.000 1.327 331 A HN 0.779 nan 8.150 nan 0.000 0.441 332 N N -0.162 118.569 118.700 0.051 0.000 2.216 332 N HA -0.025 4.716 4.740 0.001 0.000 0.183 332 N C 0.789 176.337 175.510 0.062 0.000 1.017 332 N CA 1.917 54.998 53.050 0.051 0.000 0.861 332 N CB -0.103 38.409 38.487 0.043 0.000 0.986 332 N HN 0.891 nan 8.380 nan 0.000 0.428 333 T N -3.750 110.847 114.554 0.072 0.000 0.000 333 T HA 0.249 4.599 4.350 0.001 0.000 0.000 333 T C 0.819 175.600 174.700 0.134 0.000 0.000 333 T CA -0.789 61.373 62.100 0.102 0.000 0.000 333 T CB 1.247 70.173 68.868 0.097 0.000 0.000 333 T HN -0.017 nan 8.240 nan 0.000 0.000 334 Y N 1.256 121.578 120.300 0.036 0.000 2.109 334 Y HA -0.077 4.474 4.550 0.001 0.000 0.285 334 Y C 2.768 178.715 175.900 0.077 0.000 1.131 334 Y CA 2.065 60.191 58.100 0.043 0.000 1.121 334 Y CB -0.603 37.865 38.460 0.014 0.000 0.987 334 Y HN 0.644 nan 8.280 nan 0.000 0.495 335 Q N 0.678 120.582 119.800 0.174 0.000 2.030 335 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 335 Q C 2.099 178.154 176.000 0.092 0.000 0.986 335 Q CA 2.301 58.179 55.803 0.126 0.000 0.843 335 Q CB -0.481 28.333 28.738 0.126 0.000 0.904 335 Q HN 0.593 nan 8.270 nan 0.000 0.420 336 E N -0.308 119.934 120.200 0.069 0.000 2.065 336 E HA -0.218 4.133 4.350 0.001 0.000 0.201 336 E C 2.020 178.634 176.600 0.023 0.000 1.016 336 E CA 1.731 58.159 56.400 0.047 0.000 0.818 336 E CB -0.257 29.473 29.700 0.049 0.000 0.749 336 E HN 0.361 nan 8.360 nan 0.000 0.453 337 T N 0.371 114.928 114.554 0.004 0.000 2.746 337 T HA -0.201 4.149 4.350 0.001 0.000 0.267 337 T C 1.598 176.241 174.700 -0.095 0.000 1.039 337 T CA 1.368 63.454 62.100 -0.023 0.000 1.142 337 T CB -0.479 68.366 68.868 -0.038 0.000 0.866 337 T HN 0.281 nan 8.240 nan 0.000 0.444 338 Y N 2.374 122.518 120.300 -0.261 0.000 2.114 338 Y HA -0.202 4.348 4.550 0.001 0.000 0.282 338 Y C 2.150 177.943 175.900 -0.179 0.000 1.165 338 Y CA 1.386 59.317 58.100 -0.281 0.000 1.148 338 Y CB -0.268 38.010 38.460 -0.303 0.000 0.972 338 Y HN 0.094 nan 8.280 nan 0.000 0.504 339 K N -0.251 120.006 120.400 -0.238 0.000 2.026 339 K HA -0.155 4.165 4.320 0.001 0.000 0.208 339 K C 2.199 178.653 176.600 -0.245 0.000 1.048 339 K CA 1.430 57.554 56.287 -0.272 0.000 0.929 339 K CB -0.188 32.276 32.500 -0.060 0.000 0.713 339 K HN 0.221 nan 8.250 nan 0.000 0.439 340 R N 0.914 121.335 120.500 -0.133 0.000 2.096 340 R HA -0.137 4.204 4.340 0.001 0.000 0.240 340 R C 2.332 178.474 176.300 -0.263 0.000 1.139 340 R CA 1.470 57.547 56.100 -0.038 0.000 0.952 340 R CB -0.792 29.590 30.300 0.138 0.000 0.854 340 R HN 0.299 nan 8.270 nan 0.000 0.436 341 I N 0.166 120.428 120.570 -0.514 0.000 2.202 341 I HA -0.226 3.945 4.170 0.001 0.000 0.242 341 I C 2.696 178.462 176.117 -0.584 0.000 1.091 341 I CA 1.096 61.867 61.300 -0.880 0.000 1.368 341 I CB -0.393 37.234 38.000 -0.622 0.000 1.058 341 I HN 0.120 nan 8.210 nan 0.000 0.410 342 S N 0.792 116.164 115.700 -0.547 0.000 2.359 342 S HA -0.166 4.304 4.470 0.001 0.000 0.224 342 S C 2.054 176.553 174.600 -0.169 0.000 1.035 342 S CA 1.507 59.439 58.200 -0.447 0.000 1.018 342 S CB -0.165 62.609 63.200 -0.709 0.000 0.876 342 S HN 0.333 nan 8.310 nan 0.000 0.448 343 R N 0.135 120.533 120.500 -0.170 0.000 2.310 343 R HA 0.186 4.526 4.340 0.001 0.000 0.202 343 R C 0.300 176.616 176.300 0.026 0.000 0.933 343 R CA 0.421 56.487 56.100 -0.057 0.000 1.054 343 R CB 0.112 30.372 30.300 -0.066 0.000 0.985 343 R HN 0.268 nan 8.270 nan 0.000 0.489 344 V N 2.491 122.410 119.914 0.008 0.000 5.820 344 V HA -0.263 3.858 4.120 0.001 0.000 0.300 344 V C -0.231 176.081 176.094 0.363 0.000 0.585 344 V CA 1.649 64.065 62.300 0.193 0.000 0.629 344 V CB -2.120 29.879 31.823 0.294 0.000 0.291 344 V HN 0.533 nan 8.190 nan 0.000 0.887 345 E N 1.518 121.929 120.200 0.352 0.000 2.129 345 E HA 0.757 5.108 4.350 0.001 0.000 0.268 345 E C -0.530 176.271 176.600 0.335 0.000 0.900 345 E CA -0.826 55.717 56.400 0.238 0.000 0.755 345 E CB 1.955 31.699 29.700 0.073 0.000 1.117 345 E HN 0.681 nan 8.360 nan 0.000 0.410 346 F N -0.616 119.264 119.950 -0.117 0.000 2.713 346 F HA 0.686 5.214 4.527 0.001 0.000 0.311 346 F C -1.289 174.252 175.800 -0.431 0.000 1.141 346 F CA -0.930 56.846 58.000 -0.373 0.000 0.939 346 F CB 1.452 39.956 39.000 -0.827 0.000 1.325 346 F HN 0.357 nan 8.300 nan 0.000 0.453 347 T N -1.025 113.274 114.554 -0.424 0.000 2.907 347 T HA 0.738 5.088 4.350 0.001 0.000 0.292 347 T C -1.358 173.207 174.700 -0.224 0.000 1.043 347 T CA -0.588 61.248 62.100 -0.441 0.000 1.003 347 T CB 1.807 70.549 68.868 -0.210 0.000 1.084 347 T HN 0.473 nan 8.240 nan 0.000 0.483 348 F N 1.691 121.622 119.950 -0.031 0.000 2.408 348 F HA 0.545 5.073 4.527 0.001 0.000 0.344 348 F C -1.989 173.718 175.800 -0.156 0.000 1.112 348 F CA -2.237 55.764 58.000 0.003 0.000 1.096 348 F CB 0.464 39.435 39.000 -0.049 0.000 1.129 348 F HN 0.374 nan 8.300 nan 0.000 0.486 349 P HA 0.066 nan 4.420 nan 0.000 0.270 349 P C 0.289 177.361 177.300 -0.380 0.000 1.223 349 P CA -0.047 62.844 63.100 -0.348 0.000 0.785 349 P CB 0.766 32.008 31.700 -0.763 0.000 0.923 350 D N 0.175 120.434 120.400 -0.236 0.000 2.133 350 D HA -0.173 4.467 4.640 0.001 0.000 0.195 350 D C 1.401 177.642 176.300 -0.099 0.000 0.997 350 D CA 1.351 55.284 54.000 -0.113 0.000 0.840 350 D CB -0.469 40.325 40.800 -0.010 0.000 0.947 350 D HN 0.491 nan 8.370 nan 0.000 0.452 351 F N -0.383 119.564 119.950 -0.005 0.000 2.546 351 F HA 0.109 4.636 4.527 0.001 0.000 0.298 351 F C 0.519 176.298 175.800 -0.035 0.000 1.120 351 F CA -0.192 57.799 58.000 -0.015 0.000 1.456 351 F CB -1.083 37.910 39.000 -0.011 0.000 1.088 351 F HN -0.315 nan 8.300 nan 0.000 0.572 352 V N 3.327 123.089 119.914 -0.254 0.000 2.446 352 V HA 0.108 4.228 4.120 0.001 0.000 0.276 352 V C 1.064 177.053 176.094 -0.174 0.000 1.030 352 V CA -0.200 61.990 62.300 -0.184 0.000 1.033 352 V CB -0.183 31.411 31.823 -0.380 0.000 0.993 352 V HN 0.528 nan 8.190 nan 0.000 0.477 353 T N 2.194 116.697 114.554 -0.085 0.000 2.748 353 T HA 0.097 4.447 4.350 0.001 0.000 0.304 353 T C 1.119 175.695 174.700 -0.207 0.000 1.041 353 T CA -0.291 61.765 62.100 -0.074 0.000 1.033 353 T CB 0.798 69.703 68.868 0.063 0.000 0.995 353 T HN 0.639 nan 8.240 nan 0.000 0.536 354 E N 1.463 121.586 120.200 -0.127 0.000 2.051 354 E HA -0.064 4.287 4.350 0.001 0.000 0.192 354 E C 2.412 178.907 176.600 -0.174 0.000 0.991 354 E CA 1.606 57.920 56.400 -0.144 0.000 0.799 354 E CB -1.180 28.488 29.700 -0.052 0.000 0.748 354 E HN 0.924 nan 8.360 nan 0.000 0.449 355 G N 1.390 110.134 108.800 -0.093 0.000 2.440 355 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 355 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 355 G C 1.758 176.321 174.900 -0.561 0.000 1.154 355 G CA 1.490 46.563 45.100 -0.045 0.000 0.767 355 G HN 0.397 nan 8.290 nan 0.000 0.552 356 A N 0.748 122.895 122.820 -1.120 0.000 1.898 356 A HA 0.041 4.362 4.320 0.001 0.000 0.216 356 A C 2.446 179.545 177.584 -0.808 0.000 1.181 356 A CA 1.515 52.701 52.037 -1.418 0.000 0.620 356 A CB -0.367 17.908 19.000 -1.208 0.000 0.819 356 A HN 0.352 nan 8.150 nan 0.000 0.442 357 R N -0.372 119.677 120.500 -0.751 0.000 2.096 357 R HA -0.144 4.197 4.340 0.001 0.000 0.235 357 R C 1.985 178.105 176.300 -0.300 0.000 1.127 357 R CA 1.389 56.968 56.100 -0.869 0.000 0.968 357 R CB -0.424 29.325 30.300 -0.918 0.000 0.861 357 R HN 0.668 nan 8.270 nan 0.000 0.440 358 D N 0.926 121.205 120.400 -0.201 0.000 2.097 358 D HA -0.164 4.476 4.640 0.001 0.000 0.195 358 D C 1.890 178.202 176.300 0.020 0.000 0.989 358 D CA 0.994 54.994 54.000 -0.000 0.000 0.827 358 D CB 0.119 40.987 40.800 0.115 0.000 0.966 358 D HN 0.055 nan 8.370 nan 0.000 0.456 359 L N 1.122 122.237 121.223 -0.179 0.000 2.017 359 L HA -0.095 4.246 4.340 0.001 0.000 0.208 359 L C 2.468 179.245 176.870 -0.155 0.000 1.073 359 L CA 1.373 56.011 54.840 -0.336 0.000 0.745 359 L CB -0.704 40.944 42.059 -0.685 0.000 0.894 359 L HN 0.082 nan 8.230 nan 0.000 0.432 360 I N -1.151 119.332 120.570 -0.146 0.000 2.226 360 I HA -0.305 3.865 4.170 0.001 0.000 0.245 360 I C 2.367 178.522 176.117 0.065 0.000 1.100 360 I CA 1.422 62.701 61.300 -0.034 0.000 1.374 360 I CB -0.508 37.563 38.000 0.119 0.000 1.057 360 I HN 0.220 nan 8.210 nan 0.000 0.413 361 S N 0.353 116.184 115.700 0.217 0.000 2.399 361 S HA -0.103 4.368 4.470 0.001 0.000 0.231 361 S C 2.045 176.729 174.600 0.140 0.000 1.022 361 S CA 0.965 59.321 58.200 0.260 0.000 0.983 361 S CB -0.187 63.179 63.200 0.276 0.000 0.803 361 S HN 0.337 nan 8.310 nan 0.000 0.480 362 R N 0.841 121.398 120.500 0.095 0.000 2.115 362 R HA 0.105 4.445 4.340 0.001 0.000 0.230 362 R C 2.056 178.398 176.300 0.070 0.000 1.111 362 R CA 0.768 56.921 56.100 0.090 0.000 0.976 362 R CB -0.695 29.665 30.300 0.100 0.000 0.870 362 R HN 0.427 nan 8.270 nan 0.000 0.445 363 L N 0.236 121.469 121.223 0.016 0.000 2.162 363 L HA 0.046 4.387 4.340 0.001 0.000 0.205 363 L C 1.328 178.169 176.870 -0.049 0.000 1.086 363 L CA 0.464 55.297 54.840 -0.012 0.000 0.778 363 L CB -0.133 41.877 42.059 -0.080 0.000 0.928 363 L HN -0.002 nan 8.230 nan 0.000 0.446 364 L N 1.402 122.519 121.223 -0.177 0.000 2.727 364 L HA 0.129 4.469 4.340 0.001 0.000 0.237 364 L C -0.039 176.917 176.870 0.144 0.000 1.370 364 L CA 0.146 54.758 54.840 -0.379 0.000 1.248 364 L CB -0.566 41.069 42.059 -0.707 0.000 1.556 364 L HN 0.103 nan 8.230 nan 0.000 0.420 365 K N -0.610 119.975 120.400 0.308 0.000 2.159 365 K HA 0.165 4.486 4.320 0.001 0.000 0.266 365 K C 0.888 177.693 176.600 0.341 0.000 0.975 365 K CA -0.727 55.742 56.287 0.304 0.000 0.865 365 K CB 1.748 34.361 32.500 0.189 0.000 1.087 365 K HN 0.111 nan 8.250 nan 0.000 0.446 366 H N 2.587 121.758 119.070 0.169 0.000 2.352 366 H HA -0.152 4.404 4.556 0.001 0.000 0.299 366 H C -0.095 175.200 175.328 -0.056 0.000 1.097 366 H CA 1.505 57.561 56.048 0.012 0.000 1.311 366 H CB 0.442 30.191 29.762 -0.022 0.000 1.377 366 H HN 0.625 nan 8.280 nan 0.000 0.504 367 N N 0.998 119.794 118.700 0.160 0.000 2.401 367 N HA 0.004 4.745 4.740 0.001 0.000 0.255 367 N C -1.926 173.567 175.510 -0.028 0.000 1.110 367 N CA -1.490 51.591 53.050 0.052 0.000 0.949 367 N CB 1.538 40.053 38.487 0.047 0.000 1.110 367 N HN 0.023 nan 8.380 nan 0.000 0.490 368 P HA -0.234 nan 4.420 nan 0.000 0.216 368 P C 1.173 178.418 177.300 -0.093 0.000 1.157 368 P CA 1.520 64.534 63.100 -0.144 0.000 0.880 368 P CB 0.118 31.631 31.700 -0.312 0.000 0.791 369 S N -1.768 113.838 115.700 -0.156 0.000 2.507 369 S HA -0.139 4.332 4.470 0.001 0.000 0.235 369 S C 1.819 176.432 174.600 0.022 0.000 0.988 369 S CA 0.746 58.923 58.200 -0.037 0.000 0.944 369 S CB -0.874 62.308 63.200 -0.029 0.000 0.762 369 S HN 0.105 nan 8.310 nan 0.000 0.526 370 Q N 1.102 120.917 119.800 0.025 0.000 2.311 370 Q HA 0.197 4.537 4.340 0.001 0.000 0.203 370 Q C 0.490 176.536 176.000 0.077 0.000 0.954 370 Q CA 0.495 56.331 55.803 0.055 0.000 0.885 370 Q CB -0.121 28.657 28.738 0.066 0.000 0.963 370 Q HN 0.645 nan 8.270 nan 0.000 0.471 371 R N 2.063 122.614 120.500 0.085 0.000 2.491 371 R HA 0.128 4.469 4.340 0.001 0.000 0.283 371 R C -2.020 174.340 176.300 0.099 0.000 1.072 371 R CA -1.249 54.914 56.100 0.104 0.000 1.048 371 R CB -0.098 30.277 30.300 0.126 0.000 0.983 371 R HN 0.057 nan 8.270 nan 0.000 0.450 372 P HA -0.046 nan 4.420 nan 0.000 0.271 372 P C -0.397 176.968 177.300 0.109 0.000 1.244 372 P CA 0.148 63.309 63.100 0.102 0.000 0.793 372 P CB 0.666 32.431 31.700 0.109 0.000 0.984 373 M N 0.415 120.079 119.600 0.108 0.000 2.283 373 M HA 0.179 4.660 4.480 0.001 0.000 0.314 373 M C 1.930 178.298 176.300 0.114 0.000 1.153 373 M CA -0.642 54.728 55.300 0.117 0.000 1.084 373 M CB 0.527 33.192 32.600 0.108 0.000 1.468 373 M HN 0.236 nan 8.290 nan 0.000 0.474 374 L N 0.617 121.911 121.223 0.117 0.000 2.043 374 L HA -0.237 4.104 4.340 0.001 0.000 0.212 374 L C 2.641 179.564 176.870 0.090 0.000 1.075 374 L CA 1.634 56.528 54.840 0.090 0.000 0.752 374 L CB -0.608 41.484 42.059 0.055 0.000 0.891 374 L HN 0.727 nan 8.230 nan 0.000 0.432 375 R N 0.424 120.980 120.500 0.093 0.000 2.091 375 R HA -0.206 4.134 4.340 0.001 0.000 0.238 375 R C 2.070 178.429 176.300 0.097 0.000 1.136 375 R CA 1.758 57.912 56.100 0.089 0.000 0.959 375 R CB -0.102 30.247 30.300 0.083 0.000 0.856 375 R HN 0.442 nan 8.270 nan 0.000 0.437 376 E N -0.398 119.865 120.200 0.104 0.000 2.153 376 E HA -0.143 4.208 4.350 0.001 0.000 0.194 376 E C 1.950 178.645 176.600 0.159 0.000 0.988 376 E CA 1.297 57.769 56.400 0.121 0.000 0.811 376 E CB 0.137 29.907 29.700 0.117 0.000 0.746 376 E HN 0.193 nan 8.360 nan 0.000 0.466 377 V N 1.348 121.346 119.914 0.139 0.000 2.323 377 V HA -0.222 3.898 4.120 0.001 0.000 0.244 377 V C 2.260 178.448 176.094 0.157 0.000 1.041 377 V CA 1.321 63.708 62.300 0.144 0.000 1.025 377 V CB -0.365 31.518 31.823 0.102 0.000 0.656 377 V HN 0.265 nan 8.190 nan 0.000 0.451 378 L N -0.201 121.096 121.223 0.124 0.000 2.191 378 L HA -0.160 4.180 4.340 0.001 0.000 0.212 378 L C 2.195 179.134 176.870 0.114 0.000 1.103 378 L CA 1.524 56.429 54.840 0.109 0.000 0.769 378 L CB -0.412 41.700 42.059 0.088 0.000 0.908 378 L HN 0.432 nan 8.230 nan 0.000 0.438 379 E N -2.163 118.112 120.200 0.125 0.000 2.481 379 E HA 0.000 4.351 4.350 0.001 0.000 0.198 379 E C 0.391 177.073 176.600 0.137 0.000 1.027 379 E CA -0.252 56.212 56.400 0.108 0.000 0.900 379 E CB 0.200 29.948 29.700 0.080 0.000 0.993 379 E HN 0.322 nan 8.360 nan 0.000 0.482 380 H N 1.808 120.933 119.070 0.092 0.000 2.964 380 H HA -0.005 4.551 4.556 0.001 0.000 0.328 380 H C -1.777 173.626 175.328 0.125 0.000 1.030 380 H CA -1.278 54.839 56.048 0.115 0.000 1.445 380 H CB 1.237 31.090 29.762 0.151 0.000 1.449 380 H HN -0.140 nan 8.280 nan 0.000 0.581 381 P HA -0.225 nan 4.420 nan 0.000 0.217 381 P C 1.398 178.844 177.300 0.242 0.000 1.162 381 P CA 1.843 64.965 63.100 0.036 0.000 0.901 381 P CB -0.255 31.386 31.700 -0.098 0.000 0.793 382 W N -0.259 121.230 121.300 0.315 0.000 2.363 382 W HA -0.154 4.507 4.660 0.001 0.000 0.296 382 W C 1.873 178.484 176.519 0.153 0.000 1.212 382 W CA 1.204 58.688 57.345 0.233 0.000 1.260 382 W CB -0.589 29.016 29.460 0.242 0.000 1.131 382 W HN -0.209 nan 8.180 nan 0.000 0.530 383 I N 0.683 121.440 120.570 0.313 0.000 2.133 383 I HA -0.272 3.899 4.170 0.001 0.000 0.238 383 I C 2.657 178.736 176.117 -0.064 0.000 1.074 383 I CA 2.349 63.674 61.300 0.041 0.000 1.342 383 I CB -1.890 36.216 38.000 0.176 0.000 1.053 383 I HN 0.127 nan 8.210 nan 0.000 0.404 384 T N -0.308 114.261 114.554 0.024 0.000 2.881 384 T HA -0.081 4.269 4.350 0.001 0.000 0.270 384 T C 1.959 176.619 174.700 -0.065 0.000 1.068 384 T CA 1.198 63.290 62.100 -0.013 0.000 1.131 384 T CB -0.506 68.374 68.868 0.019 0.000 0.871 384 T HN 0.289 nan 8.240 nan 0.000 0.479 385 A N 2.611 125.378 122.820 -0.088 0.000 1.872 385 A HA 0.008 4.329 4.320 0.001 0.000 0.214 385 A C 2.211 179.675 177.584 -0.200 0.000 1.187 385 A CA 1.543 53.509 52.037 -0.118 0.000 0.614 385 A CB -0.628 18.319 19.000 -0.089 0.000 0.826 385 A HN 0.567 nan 8.150 nan 0.000 0.442 386 N N -0.542 117.943 118.700 -0.358 0.000 2.405 386 N HA 0.084 4.825 4.740 0.001 0.000 0.175 386 N C 0.657 175.979 175.510 -0.313 0.000 1.051 386 N CA 0.590 53.397 53.050 -0.404 0.000 0.899 386 N CB 0.002 38.058 38.487 -0.720 0.000 1.000 386 N HN 0.280 nan 8.380 nan 0.000 0.451 387 S N -0.098 115.443 115.700 -0.265 0.000 2.549 387 S HA 0.154 4.624 4.470 0.001 0.000 0.279 387 S C 1.180 175.703 174.600 -0.129 0.000 1.321 387 S CA -0.400 57.693 58.200 -0.179 0.000 1.054 387 S CB 0.420 63.553 63.200 -0.112 0.000 0.899 387 S HN 0.382 nan 8.310 nan 0.000 0.497 388 S N 2.850 118.479 115.700 -0.118 0.000 2.524 388 S HA 0.254 4.724 4.470 0.001 0.000 0.215 388 S C 0.209 174.772 174.600 -0.061 0.000 0.986 388 S CA -0.356 57.790 58.200 -0.091 0.000 0.911 388 S CB -0.020 63.119 63.200 -0.102 0.000 0.805 388 S HN 0.587 nan 8.310 nan 0.000 0.501 389 K N 3.106 123.476 120.400 -0.050 0.000 2.213 389 K HA 0.569 4.890 4.320 0.001 0.000 0.270 389 K C -3.198 173.397 176.600 -0.009 0.000 1.002 389 K CA -2.248 54.026 56.287 -0.021 0.000 0.868 389 K CB 0.771 33.271 32.500 -0.001 0.000 1.093 389 K HN -0.036 nan 8.250 nan 0.000 0.454 390 P HA 0.037 nan 4.420 nan 0.000 0.268 390 P C -1.124 176.190 177.300 0.024 0.000 1.205 390 P CA -0.299 62.804 63.100 0.005 0.000 0.771 390 P CB 0.894 32.595 31.700 0.002 0.000 0.858 391 S N 1.723 117.442 115.700 0.031 0.000 2.523 391 S HA 0.207 4.678 4.470 0.001 0.000 0.275 391 S C -0.075 174.556 174.600 0.053 0.000 1.281 391 S CA -0.671 57.559 58.200 0.049 0.000 1.050 391 S CB -0.013 63.220 63.200 0.054 0.000 0.937 391 S HN 0.520 nan 8.310 nan 0.000 0.492 392 N N 2.695 121.437 118.700 0.070 0.000 2.626 392 N HA 0.263 5.004 4.740 0.001 0.000 0.249 392 N C -1.138 174.429 175.510 0.095 0.000 1.021 392 N CA -0.666 52.429 53.050 0.075 0.000 0.886 392 N CB 0.800 39.333 38.487 0.077 0.000 1.149 392 N HN 0.728 nan 8.380 nan 0.000 0.517 393 C N 4.464 123.813 119.300 0.082 0.000 2.514 393 C HA 0.188 4.648 4.460 0.001 0.000 0.392 393 C C 0.743 175.792 174.990 0.098 0.000 1.294 393 C CA 0.107 59.177 59.018 0.087 0.000 1.957 393 C CB -0.598 27.187 27.740 0.074 0.000 2.541 393 C HN 0.976 nan 8.230 nan 0.000 0.569 394 Q N 0.000 119.865 119.800 0.109 0.000 2.315 394 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 394 Q CA 0.000 55.875 55.803 0.119 0.000 1.022 394 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481