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_E 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 0.000 175.771 176.000 -0.382 0.000 1.003 127 Q CA 0.000 55.620 55.803 -0.304 0.000 1.022 127 Q CB 0.000 28.638 28.738 -0.167 0.000 1.108 128 W N 2.256 123.394 121.300 -0.270 0.000 2.112 128 W HA 0.573 5.233 4.660 0.001 0.000 0.349 128 W C 0.551 176.574 176.519 -0.826 0.000 1.289 128 W CA 0.518 57.549 57.345 -0.522 0.000 1.256 128 W CB 0.901 30.001 29.460 -0.599 0.000 1.148 128 W HN 0.709 nan 8.180 nan 0.000 0.590 129 A N 1.168 123.677 122.820 -0.519 0.000 2.612 129 A HA 0.387 4.707 4.320 0.001 0.000 0.293 129 A C 0.016 177.497 177.584 -0.172 0.000 1.075 129 A CA -0.773 50.999 52.037 -0.441 0.000 0.680 129 A CB 0.922 19.810 19.000 -0.186 0.000 1.279 129 A HN 0.737 nan 8.150 nan 0.000 0.411 130 L N -0.003 121.217 121.223 -0.005 0.000 2.127 130 L HA -0.185 4.156 4.340 0.001 0.000 0.211 130 L C 1.941 178.903 176.870 0.155 0.000 1.089 130 L CA 1.730 56.644 54.840 0.124 0.000 0.757 130 L CB -0.152 41.884 42.059 -0.038 0.000 0.899 130 L HN 0.955 nan 8.230 nan 0.000 0.434 131 E N -0.295 119.928 120.200 0.039 0.000 2.472 131 E HA -0.164 4.186 4.350 0.001 0.000 0.200 131 E C 1.292 177.871 176.600 -0.034 0.000 1.046 131 E CA 0.557 56.962 56.400 0.008 0.000 0.871 131 E CB -0.126 29.559 29.700 -0.025 0.000 0.806 131 E HN 0.407 nan 8.360 nan 0.000 0.533 132 D N -0.602 119.744 120.400 -0.090 0.000 2.363 132 D HA -0.015 4.626 4.640 0.001 0.000 0.226 132 D C -0.277 175.697 176.300 -0.543 0.000 1.020 132 D CA 0.523 54.333 54.000 -0.318 0.000 0.892 132 D CB 0.139 40.713 40.800 -0.378 0.000 0.900 132 D HN 0.133 nan 8.370 nan 0.000 0.531 133 F N 0.225 120.189 119.950 0.024 0.000 2.561 133 F HA 0.334 4.861 4.527 0.001 0.000 0.321 133 F C 0.553 176.351 175.800 -0.004 0.000 1.065 133 F CA -1.311 56.699 58.000 0.017 0.000 0.934 133 F CB 1.553 40.562 39.000 0.016 0.000 1.215 133 F HN -0.429 nan 8.300 nan 0.000 0.471 134 E N 2.474 122.787 120.200 0.188 0.000 2.035 134 E HA 0.407 4.757 4.350 0.001 0.000 0.271 134 E C -1.027 175.628 176.600 0.092 0.000 0.953 134 E CA -0.035 56.420 56.400 0.092 0.000 0.777 134 E CB 0.245 29.978 29.700 0.054 0.000 1.104 134 E HN 0.435 nan 8.360 nan 0.000 0.408 135 I N 4.423 125.028 120.570 0.057 0.000 2.322 135 I HA 0.330 4.501 4.170 0.001 0.000 0.292 135 I C 1.085 177.205 176.117 0.005 0.000 1.060 135 I CA -0.384 60.924 61.300 0.013 0.000 1.309 135 I CB 1.136 39.097 38.000 -0.065 0.000 1.415 135 I HN 0.568 nan 8.210 nan 0.000 0.492 136 G N 6.582 115.399 108.800 0.029 0.000 2.829 136 G HA2 0.312 4.273 3.960 0.001 0.000 0.173 136 G HA3 0.312 4.273 3.960 0.001 0.000 0.173 136 G C 0.022 174.984 174.900 0.104 0.000 1.476 136 G CA -0.726 44.397 45.100 0.038 0.000 1.072 136 G HN 0.705 nan 8.290 nan 0.000 0.577 137 R N 0.161 120.711 120.500 0.083 0.000 2.694 137 R HA 0.285 4.625 4.340 0.001 0.000 0.268 137 R C -2.690 173.703 176.300 0.155 0.000 1.061 137 R CA -0.940 55.228 56.100 0.113 0.000 1.133 137 R CB 0.026 30.359 30.300 0.055 0.000 1.020 137 R HN 0.091 nan 8.270 nan 0.000 0.475 138 P HA 0.026 nan 4.420 nan 0.000 0.271 138 P C -0.127 177.127 177.300 -0.077 0.000 1.216 138 P CA -0.098 62.962 63.100 -0.066 0.000 0.776 138 P CB 0.612 32.289 31.700 -0.039 0.000 0.881 139 L N 1.108 122.242 121.223 -0.148 0.000 2.672 139 L HA 0.443 4.783 4.340 0.001 0.000 0.236 139 L C 0.927 177.768 176.870 -0.049 0.000 1.092 139 L CA 0.272 55.089 54.840 -0.039 0.000 0.887 139 L CB 0.247 42.319 42.059 0.023 0.000 1.168 139 L HN 0.623 nan 8.230 nan 0.000 0.502 140 G N 0.096 108.824 108.800 -0.120 0.000 2.376 140 G HA2 0.200 4.161 3.960 0.001 0.000 0.302 140 G HA3 0.200 4.161 3.960 0.001 0.000 0.302 140 G C -1.844 172.991 174.900 -0.108 0.000 1.586 140 G CA -0.786 44.267 45.100 -0.078 0.000 0.907 140 G HN -0.277 nan 8.290 nan 0.000 0.655 141 K N 0.073 120.432 120.400 -0.067 0.000 2.221 141 K HA 0.838 5.159 4.320 0.001 0.000 0.258 141 K C 0.409 176.979 176.600 -0.049 0.000 0.944 141 K CA -0.234 56.017 56.287 -0.060 0.000 0.823 141 K CB 2.026 34.494 32.500 -0.054 0.000 1.113 141 K HN 0.976 nan 8.250 nan 0.000 0.431 142 G N 0.374 109.146 108.800 -0.047 0.000 3.140 142 G HA2 0.238 4.199 3.960 0.001 0.000 0.271 142 G HA3 0.238 4.199 3.960 0.001 0.000 0.271 142 G C 0.416 175.227 174.900 -0.148 0.000 1.370 142 G CA -0.466 44.593 45.100 -0.068 0.000 1.014 142 G HN 0.507 nan 8.290 nan 0.000 0.541 143 K N -1.266 118.976 120.400 -0.264 0.000 2.097 143 K HA 0.036 4.357 4.320 0.001 0.000 0.205 143 K C 1.369 177.645 176.600 -0.540 0.000 1.050 143 K CA 1.451 57.442 56.287 -0.494 0.000 0.938 143 K CB -0.188 31.841 32.500 -0.786 0.000 0.718 143 K HN 0.342 nan 8.250 nan 0.000 0.442 144 F N -0.514 119.423 119.950 -0.022 0.000 2.731 144 F HA 0.350 4.877 4.527 0.001 0.000 0.298 144 F C 1.005 176.884 175.800 0.131 0.000 1.106 144 F CA 0.195 58.205 58.000 0.017 0.000 1.329 144 F CB 1.252 40.256 39.000 0.007 0.000 1.100 144 F HN 0.122 nan 8.300 nan 0.000 0.592 145 G N -0.687 108.254 108.800 0.235 0.000 2.340 145 G HA2 0.336 4.297 3.960 0.001 0.000 0.299 145 G HA3 0.336 4.297 3.960 0.001 0.000 0.299 145 G C -1.820 173.205 174.900 0.207 0.000 1.291 145 G CA -0.927 44.392 45.100 0.365 0.000 0.841 145 G HN -0.113 nan 8.290 nan 0.000 0.500 146 N N -1.253 117.594 118.700 0.245 0.000 2.328 146 N HA 0.734 5.475 4.740 0.001 0.000 0.299 146 N C -0.978 174.486 175.510 -0.076 0.000 1.179 146 N CA -0.496 52.570 53.050 0.027 0.000 0.793 146 N CB 2.301 40.806 38.487 0.029 0.000 1.366 146 N HN 0.418 nan 8.380 nan 0.000 0.493 147 V N 1.396 121.126 119.914 -0.306 0.000 2.604 147 V HA 0.533 4.653 4.120 0.001 0.000 0.305 147 V C -1.252 174.556 176.094 -0.477 0.000 1.043 147 V CA -0.568 61.613 62.300 -0.200 0.000 0.888 147 V CB 0.957 32.752 31.823 -0.047 0.000 0.995 147 V HN 0.543 nan 8.190 nan 0.000 0.429 148 Y N 2.797 123.115 120.300 0.030 0.000 2.545 148 Y HA 0.645 5.196 4.550 0.001 0.000 0.348 148 Y C -0.288 175.592 175.900 -0.033 0.000 1.002 148 Y CA -1.093 57.011 58.100 0.006 0.000 1.039 148 Y CB 1.759 40.221 38.460 0.004 0.000 1.271 148 Y HN 0.506 nan 8.280 nan 0.000 0.467 149 L N 2.438 123.703 121.223 0.071 0.000 2.380 149 L HA 0.766 5.107 4.340 0.001 0.000 0.273 149 L C -0.350 176.491 176.870 -0.048 0.000 1.138 149 L CA 0.032 54.809 54.840 -0.105 0.000 0.832 149 L CB 0.101 42.024 42.059 -0.228 0.000 1.124 149 L HN 0.751 nan 8.230 nan 0.000 0.454 150 A N 5.675 128.447 122.820 -0.080 0.000 2.572 150 A HA 0.762 5.082 4.320 0.001 0.000 0.295 150 A C -1.084 176.512 177.584 0.019 0.000 1.072 150 A CA -0.810 51.228 52.037 0.002 0.000 0.691 150 A CB 1.303 20.319 19.000 0.027 0.000 1.291 150 A HN 0.697 nan 8.150 nan 0.000 0.404 151 R N 1.375 121.928 120.500 0.087 0.000 2.437 151 R HA 0.343 4.684 4.340 0.001 0.000 0.310 151 R C -0.882 175.514 176.300 0.161 0.000 0.955 151 R CA -0.427 55.717 56.100 0.074 0.000 0.851 151 R CB 1.253 31.565 30.300 0.020 0.000 1.161 151 R HN 0.830 nan 8.270 nan 0.000 0.446 152 E N 3.747 124.040 120.200 0.155 0.000 2.299 152 E HA -0.011 4.340 4.350 0.001 0.000 0.272 152 E C 0.158 176.740 176.600 -0.031 0.000 1.043 152 E CA 0.223 56.614 56.400 -0.014 0.000 0.895 152 E CB 0.981 30.705 29.700 0.040 0.000 1.011 152 E HN 0.565 nan 8.360 nan 0.000 0.432 153 K N 2.938 123.282 120.400 -0.094 0.000 2.089 153 K HA -0.241 4.079 4.320 0.001 0.000 0.210 153 K C 1.931 178.507 176.600 -0.040 0.000 1.048 153 K CA 1.429 57.684 56.287 -0.054 0.000 0.926 153 K CB 0.071 32.529 32.500 -0.071 0.000 0.714 153 K HN 0.514 nan 8.250 nan 0.000 0.448 154 Q N 0.348 120.114 119.800 -0.056 0.000 1.856 154 Q HA -0.164 4.177 4.340 0.001 0.000 0.233 154 Q C 2.399 178.395 176.000 -0.007 0.000 0.995 154 Q CA 2.308 58.088 55.803 -0.039 0.000 0.877 154 Q CB -0.544 28.163 28.738 -0.053 0.000 0.937 154 Q HN 0.425 nan 8.270 nan 0.000 0.423 155 S N -0.014 115.696 115.700 0.017 0.000 2.453 155 S HA -0.056 4.415 4.470 0.001 0.000 0.231 155 S C 0.516 175.162 174.600 0.076 0.000 1.005 155 S CA 0.683 58.908 58.200 0.041 0.000 0.949 155 S CB 0.132 63.359 63.200 0.046 0.000 0.774 155 S HN 0.253 nan 8.310 nan 0.000 0.510 156 K N -0.143 120.306 120.400 0.081 0.000 3.251 156 K HA -0.143 4.178 4.320 0.001 0.000 0.282 156 K C -0.582 176.096 176.600 0.129 0.000 1.201 156 K CA 0.492 56.825 56.287 0.077 0.000 0.827 156 K CB -2.495 30.035 32.500 0.049 0.000 1.286 156 K HN 0.588 nan 8.250 nan 0.000 0.503 157 F N 1.991 121.939 119.950 -0.002 0.000 2.420 157 F HA 0.360 4.887 4.527 0.001 0.000 0.352 157 F C 0.658 176.468 175.800 0.016 0.000 1.108 157 F CA -1.372 56.625 58.000 -0.005 0.000 1.162 157 F CB 0.528 39.500 39.000 -0.046 0.000 1.118 157 F HN -0.023 nan 8.300 nan 0.000 0.510 158 I N 7.945 128.112 120.570 -0.673 0.000 2.471 158 I HA 0.208 4.379 4.170 0.001 0.000 0.286 158 I C -0.160 175.507 176.117 -0.751 0.000 1.079 158 I CA -0.154 60.815 61.300 -0.551 0.000 1.398 158 I CB 0.132 37.928 38.000 -0.340 0.000 1.403 158 I HN 0.630 nan 8.210 nan 0.000 0.530 159 L N 4.130 125.151 121.223 -0.337 0.000 2.510 159 L HA 1.004 5.345 4.340 0.001 0.000 0.252 159 L C -0.666 176.207 176.870 0.004 0.000 1.091 159 L CA -0.976 53.817 54.840 -0.079 0.000 0.888 159 L CB 1.575 43.681 42.059 0.078 0.000 1.507 159 L HN 0.438 nan 8.230 nan 0.000 0.407 160 A N 0.922 123.821 122.820 0.132 0.000 2.318 160 A HA 0.794 5.114 4.320 0.001 0.000 0.317 160 A C -1.264 176.363 177.584 0.071 0.000 1.159 160 A CA -0.366 51.737 52.037 0.109 0.000 0.799 160 A CB 1.092 20.213 19.000 0.202 0.000 1.194 160 A HN 0.774 nan 8.150 nan 0.000 0.479 161 L N 2.236 123.478 121.223 0.033 0.000 2.265 161 L HA 0.476 4.817 4.340 0.001 0.000 0.289 161 L C 0.109 177.036 176.870 0.096 0.000 1.033 161 L CA -0.060 54.772 54.840 -0.014 0.000 0.814 161 L CB 0.924 42.911 42.059 -0.121 0.000 1.203 161 L HN 0.659 nan 8.230 nan 0.000 0.423 162 K N 4.151 124.588 120.400 0.061 0.000 2.234 162 K HA 0.519 4.840 4.320 0.001 0.000 0.277 162 K C -1.383 175.231 176.600 0.024 0.000 1.038 162 K CA -0.608 55.718 56.287 0.064 0.000 0.888 162 K CB 1.078 33.604 32.500 0.043 0.000 1.091 162 K HN 0.482 nan 8.250 nan 0.000 0.467 163 V N 6.927 126.883 119.914 0.069 0.000 2.333 163 V HA 0.276 4.397 4.120 0.001 0.000 0.274 163 V C -0.180 175.834 176.094 -0.133 0.000 1.028 163 V CA -0.719 61.523 62.300 -0.097 0.000 0.851 163 V CB 0.761 32.603 31.823 0.033 0.000 1.000 163 V HN 0.691 nan 8.190 nan 0.000 0.456 164 L N 5.097 126.155 121.223 -0.275 0.000 2.309 164 L HA 0.574 4.915 4.340 0.001 0.000 0.282 164 L C -0.702 176.048 176.870 -0.200 0.000 1.036 164 L CA -0.453 54.333 54.840 -0.089 0.000 0.806 164 L CB 1.428 43.413 42.059 -0.124 0.000 1.220 164 L HN 0.425 nan 8.230 nan 0.000 0.429 165 F N 2.293 122.210 119.950 -0.055 0.000 2.390 165 F HA 0.270 4.798 4.527 0.001 0.000 0.361 165 F C 1.374 177.149 175.800 -0.042 0.000 1.124 165 F CA -0.610 57.363 58.000 -0.044 0.000 1.149 165 F CB 0.699 39.704 39.000 0.009 0.000 1.160 165 F HN 0.422 nan 8.300 nan 0.000 0.501 166 K N 2.256 122.669 120.400 0.022 0.000 2.127 166 K HA -0.259 4.062 4.320 0.001 0.000 0.208 166 K C 2.183 178.809 176.600 0.043 0.000 1.047 166 K CA 1.624 57.905 56.287 -0.010 0.000 0.927 166 K CB -0.137 32.340 32.500 -0.038 0.000 0.716 166 K HN 0.760 nan 8.250 nan 0.000 0.450 167 A N 1.338 124.216 122.820 0.098 0.000 1.865 167 A HA -0.250 4.071 4.320 0.001 0.000 0.217 167 A C 2.104 179.751 177.584 0.105 0.000 1.191 167 A CA 1.551 53.643 52.037 0.091 0.000 0.623 167 A CB -0.492 18.572 19.000 0.107 0.000 0.826 167 A HN 0.226 nan 8.150 nan 0.000 0.444 168 Q N -0.175 119.725 119.800 0.167 0.000 2.096 168 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 168 Q C 2.210 178.379 176.000 0.281 0.000 0.982 168 Q CA 1.363 57.309 55.803 0.239 0.000 0.850 168 Q CB -0.633 28.296 28.738 0.318 0.000 0.901 168 Q HN 0.744 nan 8.270 nan 0.000 0.422 169 L N 0.416 121.696 121.223 0.095 0.000 2.046 169 L HA -0.191 4.149 4.340 0.001 0.000 0.208 169 L C 2.306 179.121 176.870 -0.091 0.000 1.077 169 L CA 1.287 56.016 54.840 -0.186 0.000 0.747 169 L CB -0.403 41.507 42.059 -0.248 0.000 0.896 169 L HN 0.263 nan 8.230 nan 0.000 0.432 170 E N 0.203 120.388 120.200 -0.024 0.000 2.072 170 E HA -0.265 4.085 4.350 0.001 0.000 0.191 170 E C 2.050 178.660 176.600 0.017 0.000 0.985 170 E CA 1.054 57.448 56.400 -0.010 0.000 0.801 170 E CB -0.016 29.684 29.700 0.000 0.000 0.750 170 E HN 0.228 nan 8.360 nan 0.000 0.452 171 K N 1.179 121.608 120.400 0.048 0.000 2.160 171 K HA -0.162 4.159 4.320 0.001 0.000 0.206 171 K C 1.408 178.048 176.600 0.065 0.000 1.047 171 K CA 1.610 57.931 56.287 0.057 0.000 0.930 171 K CB -0.047 32.498 32.500 0.074 0.000 0.720 171 K HN 0.100 nan 8.250 nan 0.000 0.450 172 A N -0.663 122.213 122.820 0.093 0.000 2.430 172 A HA 0.399 4.719 4.320 0.001 0.000 0.243 172 A C 1.048 178.647 177.584 0.025 0.000 1.254 172 A CA 0.225 52.319 52.037 0.095 0.000 0.914 172 A CB -0.244 18.899 19.000 0.240 0.000 0.998 172 A HN 0.466 nan 8.150 nan 0.000 0.515 173 G N -0.214 108.584 108.800 -0.004 0.000 2.341 173 G HA2 -0.236 3.724 3.960 0.001 0.000 0.292 173 G HA3 -0.236 3.724 3.960 0.001 0.000 0.292 173 G C 0.756 175.627 174.900 -0.049 0.000 1.021 173 G CA 1.014 46.100 45.100 -0.023 0.000 0.905 173 G HN 1.523 nan 8.290 nan 0.000 0.508 174 V N -3.590 116.258 119.914 -0.109 0.000 3.528 174 V HA 0.412 4.532 4.120 0.001 0.000 0.294 174 V C 1.814 177.797 176.094 -0.183 0.000 1.404 174 V CA 1.336 63.540 62.300 -0.160 0.000 1.065 174 V CB 0.471 32.126 31.823 -0.280 0.000 0.904 174 V HN 0.438 nan 8.190 nan 0.000 0.435 175 E N 0.757 120.861 120.200 -0.160 0.000 2.097 175 E HA -0.340 4.011 4.350 0.001 0.000 0.196 175 E C 2.195 178.716 176.600 -0.132 0.000 1.000 175 E CA 1.885 58.187 56.400 -0.165 0.000 0.804 175 E CB -0.266 29.360 29.700 -0.123 0.000 0.740 175 E HN 0.767 nan 8.360 nan 0.000 0.454 176 H N 0.327 119.323 119.070 -0.123 0.000 2.428 176 H HA -0.062 4.495 4.556 0.001 0.000 0.296 176 H C 2.074 177.341 175.328 -0.102 0.000 1.062 176 H CA 1.650 57.638 56.048 -0.100 0.000 1.350 176 H CB 0.202 29.920 29.762 -0.072 0.000 1.403 176 H HN 0.341 nan 8.280 nan 0.000 0.533 177 Q N 0.097 119.918 119.800 0.036 0.000 2.020 177 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 177 Q C 2.452 178.409 176.000 -0.072 0.000 0.982 177 Q CA 1.527 57.326 55.803 -0.007 0.000 0.838 177 Q CB -0.069 28.645 28.738 -0.041 0.000 0.899 177 Q HN 0.343 nan 8.270 nan 0.000 0.423 178 L N 1.107 122.241 121.223 -0.149 0.000 2.013 178 L HA -0.221 4.120 4.340 0.001 0.000 0.212 178 L C 2.466 179.197 176.870 -0.232 0.000 1.073 178 L CA 2.052 56.765 54.840 -0.212 0.000 0.753 178 L CB -0.634 41.249 42.059 -0.292 0.000 0.890 178 L HN 0.159 nan 8.230 nan 0.000 0.432 179 R N -0.023 120.328 120.500 -0.248 0.000 2.119 179 R HA -0.251 4.089 4.340 0.001 0.000 0.246 179 R C 2.495 178.672 176.300 -0.207 0.000 1.146 179 R CA 2.200 58.134 56.100 -0.277 0.000 0.962 179 R CB -0.555 29.544 30.300 -0.336 0.000 0.863 179 R HN 0.499 nan 8.270 nan 0.000 0.442 180 R N 0.296 120.721 120.500 -0.125 0.000 2.073 180 R HA -0.037 4.304 4.340 0.001 0.000 0.229 180 R C 1.937 178.222 176.300 -0.026 0.000 1.120 180 R CA 1.890 57.961 56.100 -0.049 0.000 0.967 180 R CB -0.145 30.166 30.300 0.018 0.000 0.862 180 R HN 0.411 nan 8.270 nan 0.000 0.436 181 E N -0.332 119.864 120.200 -0.008 0.000 2.051 181 E HA -0.153 4.198 4.350 0.001 0.000 0.192 181 E C 1.954 178.613 176.600 0.099 0.000 0.991 181 E CA 1.572 58.036 56.400 0.106 0.000 0.799 181 E CB -0.035 29.754 29.700 0.149 0.000 0.748 181 E HN 0.124 nan 8.360 nan 0.000 0.449 182 V N 1.514 121.378 119.914 -0.084 0.000 2.392 182 V HA -0.273 3.848 4.120 0.001 0.000 0.249 182 V C 2.344 178.347 176.094 -0.151 0.000 1.059 182 V CA 2.038 64.224 62.300 -0.190 0.000 1.051 182 V CB -0.468 31.015 31.823 -0.566 0.000 0.658 182 V HN 0.231 nan 8.190 nan 0.000 0.455 183 E N 0.647 120.751 120.200 -0.160 0.000 2.031 183 E HA -0.203 4.148 4.350 0.001 0.000 0.193 183 E C 1.965 178.423 176.600 -0.236 0.000 0.994 183 E CA 1.804 58.121 56.400 -0.139 0.000 0.800 183 E CB -0.374 29.271 29.700 -0.091 0.000 0.752 183 E HN 0.588 nan 8.360 nan 0.000 0.447 184 I N 0.430 120.930 120.570 -0.117 0.000 2.142 184 I HA -0.302 3.868 4.170 0.001 0.000 0.240 184 I C 2.674 178.711 176.117 -0.134 0.000 1.078 184 I CA 1.371 62.608 61.300 -0.105 0.000 1.343 184 I CB -0.503 37.508 38.000 0.019 0.000 1.046 184 I HN 0.230 nan 8.210 nan 0.000 0.405 185 Q N 0.681 120.446 119.800 -0.058 0.000 2.152 185 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 185 Q C 2.365 178.373 176.000 0.012 0.000 0.985 185 Q CA 2.264 58.036 55.803 -0.052 0.000 0.863 185 Q CB -0.299 28.568 28.738 0.215 0.000 0.904 185 Q HN 0.641 nan 8.270 nan 0.000 0.422 186 S N -1.244 114.479 115.700 0.039 0.000 2.537 186 S HA -0.132 4.339 4.470 0.001 0.000 0.240 186 S C 1.037 175.782 174.600 0.241 0.000 0.981 186 S CA 0.926 59.213 58.200 0.145 0.000 0.948 186 S CB -0.392 62.941 63.200 0.222 0.000 0.759 186 S HN 0.513 nan 8.310 nan 0.000 0.531 187 H N -0.422 118.686 119.070 0.064 0.000 2.755 187 H HA 0.437 4.993 4.556 0.001 0.000 0.273 187 H C -0.228 175.123 175.328 0.038 0.000 1.055 187 H CA -0.575 55.504 56.048 0.051 0.000 1.191 187 H CB 0.430 30.215 29.762 0.038 0.000 1.536 187 H HN 0.284 nan 8.280 nan 0.000 0.529 188 L N 1.666 122.953 121.223 0.108 0.000 2.275 188 L HA 0.401 4.742 4.340 0.001 0.000 0.288 188 L C -0.133 176.799 176.870 0.103 0.000 1.046 188 L CA -0.469 54.426 54.840 0.093 0.000 0.805 188 L CB 1.491 43.467 42.059 -0.139 0.000 1.193 188 L HN 0.019 nan 8.230 nan 0.000 0.426 189 R N 2.912 123.503 120.500 0.152 0.000 2.467 189 R HA 0.423 4.764 4.340 0.001 0.000 0.299 189 R C -1.303 174.881 176.300 -0.194 0.000 1.120 189 R CA -0.380 55.721 56.100 0.001 0.000 0.940 189 R CB 0.463 30.773 30.300 0.017 0.000 1.161 189 R HN 0.533 nan 8.270 nan 0.000 0.506 190 H N 4.560 123.466 119.070 -0.272 0.000 3.086 190 H HA 0.210 4.767 4.556 0.001 0.000 0.353 190 H C -2.230 172.995 175.328 -0.172 0.000 1.134 190 H CA -1.823 54.006 56.048 -0.365 0.000 1.248 190 H CB 2.554 32.003 29.762 -0.522 0.000 1.878 190 H HN 0.336 nan 8.280 nan 0.000 0.527 191 P HA -0.116 nan 4.420 nan 0.000 0.218 191 P C 0.052 177.390 177.300 0.063 0.000 1.146 191 P CA 1.283 64.289 63.100 -0.156 0.000 0.813 191 P CB 0.427 31.967 31.700 -0.267 0.000 0.778 192 N N -0.982 117.949 118.700 0.386 0.000 2.238 192 N HA 0.236 4.977 4.740 0.001 0.000 0.222 192 N C 0.047 175.643 175.510 0.143 0.000 1.133 192 N CA -0.127 53.060 53.050 0.229 0.000 0.854 192 N CB 0.266 38.882 38.487 0.215 0.000 1.041 192 N HN 0.164 nan 8.380 nan 0.000 0.510 193 I N 1.275 121.934 120.570 0.149 0.000 2.389 193 I HA 0.202 4.373 4.170 0.001 0.000 0.288 193 I C -0.587 175.548 176.117 0.030 0.000 0.999 193 I CA -1.141 60.214 61.300 0.091 0.000 1.129 193 I CB 1.747 39.787 38.000 0.066 0.000 1.288 193 I HN -0.052 nan 8.210 nan 0.000 0.444 194 L N 6.677 127.903 121.223 0.004 0.000 2.601 194 L HA 0.029 4.370 4.340 0.001 0.000 0.277 194 L C 0.542 177.374 176.870 -0.063 0.000 1.219 194 L CA 0.431 55.255 54.840 -0.026 0.000 0.915 194 L CB 0.046 42.087 42.059 -0.030 0.000 1.160 194 L HN 0.514 nan 8.230 nan 0.000 0.494 195 R N 4.149 124.583 120.500 -0.111 0.000 2.491 195 R HA 0.390 4.731 4.340 0.001 0.000 0.283 195 R C -1.207 174.913 176.300 -0.301 0.000 1.072 195 R CA -0.180 55.769 56.100 -0.252 0.000 1.048 195 R CB 0.471 30.509 30.300 -0.437 0.000 0.983 195 R HN 0.603 nan 8.270 nan 0.000 0.450 196 L N 6.097 127.218 121.223 -0.170 0.000 2.277 196 L HA 0.303 4.644 4.340 0.001 0.000 0.284 196 L C -0.696 176.176 176.870 0.003 0.000 1.028 196 L CA -0.051 54.798 54.840 0.015 0.000 0.835 196 L CB 0.884 43.074 42.059 0.218 0.000 1.215 196 L HN 0.762 nan 8.230 nan 0.000 0.425 197 Y N 3.836 124.258 120.300 0.204 0.000 2.457 197 Y HA 0.481 5.032 4.550 0.001 0.000 0.292 197 Y C 1.531 177.550 175.900 0.199 0.000 1.125 197 Y CA 0.359 58.570 58.100 0.185 0.000 1.254 197 Y CB -0.020 38.541 38.460 0.168 0.000 1.012 197 Y HN 0.672 nan 8.280 nan 0.000 0.555 198 G N -1.602 107.389 108.800 0.318 0.000 2.315 198 G HA2 0.418 4.379 3.960 0.001 0.000 0.294 198 G HA3 0.418 4.379 3.960 0.001 0.000 0.294 198 G C -2.094 172.983 174.900 0.294 0.000 1.300 198 G CA -0.444 44.815 45.100 0.266 0.000 0.843 198 G HN 0.110 nan 8.290 nan 0.000 0.527 199 Y N -1.972 118.500 120.300 0.288 0.000 2.702 199 Y HA 0.815 5.366 4.550 0.001 0.000 0.336 199 Y C -1.016 175.206 175.900 0.536 0.000 1.203 199 Y CA -1.736 56.528 58.100 0.274 0.000 1.072 199 Y CB 0.792 39.321 38.460 0.115 0.000 1.327 199 Y HN 1.633 nan 8.280 nan 0.000 0.456 200 F N -1.450 118.763 119.950 0.439 0.000 3.090 200 F HA 0.871 5.399 4.527 0.001 0.000 0.324 200 F C -1.260 174.822 175.800 0.469 0.000 1.189 200 F CA -0.764 57.475 58.000 0.399 0.000 0.907 200 F CB 1.405 40.576 39.000 0.285 0.000 1.445 200 F HN 1.041 nan 8.300 nan 0.000 0.500 201 H N -1.271 118.054 119.070 0.425 0.000 2.902 201 H HA 0.668 5.225 4.556 0.001 0.000 0.297 201 H C -2.329 173.194 175.328 0.324 0.000 1.406 201 H CA -0.506 55.686 56.048 0.240 0.000 1.134 201 H CB 1.639 31.453 29.762 0.086 0.000 1.833 201 H HN 0.797 nan 8.280 nan 0.000 0.527 202 D N -0.805 119.749 120.400 0.257 0.000 2.867 202 D HA 0.504 5.145 4.640 0.001 0.000 0.308 202 D C 1.252 177.678 176.300 0.209 0.000 1.202 202 D CA -0.169 53.945 54.000 0.190 0.000 1.035 202 D CB 0.523 41.459 40.800 0.227 0.000 1.427 202 D HN 0.590 nan 8.370 nan 0.000 0.570 203 A N -0.633 122.271 122.820 0.140 0.000 1.903 203 A HA -0.087 4.234 4.320 0.001 0.000 0.219 203 A C 1.808 179.432 177.584 0.068 0.000 1.191 203 A CA 3.234 55.334 52.037 0.106 0.000 0.638 203 A CB -1.347 17.698 19.000 0.076 0.000 0.823 203 A HN 0.864 nan 8.150 nan 0.000 0.451 204 T N -4.979 109.596 114.554 0.035 0.000 3.091 204 T HA 0.562 4.912 4.350 0.001 0.000 0.277 204 T C 0.302 174.935 174.700 -0.111 0.000 0.996 204 T CA -0.401 61.693 62.100 -0.011 0.000 0.897 204 T CB 0.194 69.070 68.868 0.012 0.000 1.109 204 T HN 0.220 nan 8.240 nan 0.000 0.534 205 R N 0.169 120.565 120.500 -0.173 0.000 2.771 205 R HA 0.786 5.127 4.340 0.001 0.000 0.274 205 R C -1.641 174.375 176.300 -0.473 0.000 0.987 205 R CA -0.613 55.212 56.100 -0.457 0.000 0.908 205 R CB 2.359 32.197 30.300 -0.769 0.000 1.213 205 R HN 0.118 nan 8.270 nan 0.000 0.468 206 V N 2.974 122.533 119.914 -0.592 0.000 2.495 206 V HA 0.492 4.613 4.120 0.001 0.000 0.298 206 V C -1.250 174.429 176.094 -0.693 0.000 1.031 206 V CA -0.759 61.281 62.300 -0.434 0.000 0.871 206 V CB 1.489 33.142 31.823 -0.284 0.000 0.988 206 V HN 0.594 nan 8.190 nan 0.000 0.432 207 Y N 4.689 124.731 120.300 -0.431 0.000 2.341 207 Y HA 0.674 5.225 4.550 0.001 0.000 0.338 207 Y C -0.083 175.571 175.900 -0.411 0.000 0.965 207 Y CA -0.756 56.978 58.100 -0.609 0.000 1.108 207 Y CB 1.625 39.261 38.460 -1.373 0.000 1.180 207 Y HN 0.391 nan 8.280 nan 0.000 0.458 208 L N 5.201 126.359 121.223 -0.108 0.000 2.313 208 L HA 0.544 4.884 4.340 0.001 0.000 0.283 208 L C -0.611 176.272 176.870 0.023 0.000 1.013 208 L CA -0.719 54.117 54.840 -0.007 0.000 0.816 208 L CB 1.675 43.704 42.059 -0.049 0.000 1.236 208 L HN 0.577 nan 8.230 nan 0.000 0.419 209 I N 4.985 125.600 120.570 0.075 0.000 2.281 209 I HA 0.285 4.455 4.170 0.001 0.000 0.293 209 I C -0.201 176.057 176.117 0.235 0.000 1.085 209 I CA -0.035 61.308 61.300 0.071 0.000 1.257 209 I CB 0.403 38.394 38.000 -0.015 0.000 1.430 209 I HN 0.387 nan 8.210 nan 0.000 0.489 210 L N 5.112 126.475 121.223 0.233 0.000 2.334 210 L HA 0.452 4.792 4.340 0.001 0.000 0.270 210 L C 0.480 177.554 176.870 0.340 0.000 1.018 210 L CA -0.846 54.139 54.840 0.242 0.000 0.811 210 L CB 1.541 43.729 42.059 0.214 0.000 1.271 210 L HN 0.531 nan 8.230 nan 0.000 0.443 211 E N 0.812 121.141 120.200 0.215 0.000 2.392 211 E HA -0.064 4.287 4.350 0.001 0.000 0.264 211 E C -1.496 175.274 176.600 0.285 0.000 1.024 211 E CA -0.295 56.304 56.400 0.333 0.000 0.903 211 E CB 0.643 30.413 29.700 0.117 0.000 0.963 211 E HN 0.402 nan 8.360 nan 0.000 0.432 212 Y N 3.560 123.945 120.300 0.141 0.000 2.383 212 Y HA 0.442 4.993 4.550 0.002 0.000 0.344 212 Y C -0.858 175.070 175.900 0.046 0.000 0.986 212 Y CA -1.109 57.024 58.100 0.055 0.000 1.175 212 Y CB 0.823 39.273 38.460 -0.016 0.000 1.152 212 Y HN 0.502 nan 8.280 nan 0.000 0.511 213 A N 9.778 132.360 122.820 -0.397 0.000 2.341 213 A HA 0.415 4.736 4.320 0.001 0.000 0.326 213 A C -1.879 175.283 177.584 -0.704 0.000 1.402 213 A CA -1.547 50.238 52.037 -0.420 0.000 0.957 213 A CB 0.203 19.097 19.000 -0.177 0.000 1.151 213 A HN 0.714 nan 8.150 nan 0.000 0.533 214 P HA -0.081 nan 4.420 nan 0.000 0.230 214 P C 0.642 177.809 177.300 -0.221 0.000 1.158 214 P CA 0.861 63.601 63.100 -0.600 0.000 0.769 214 P CB 0.252 31.730 31.700 -0.370 0.000 0.807 215 L N -1.515 119.600 121.223 -0.180 0.000 2.667 215 L HA 0.326 4.667 4.340 0.001 0.000 0.232 215 L C 1.282 178.112 176.870 -0.066 0.000 1.138 215 L CA 0.122 54.905 54.840 -0.095 0.000 0.921 215 L CB -0.555 41.453 42.059 -0.086 0.000 1.180 215 L HN 0.084 nan 8.230 nan 0.000 0.487 216 G N 0.938 109.695 108.800 -0.070 0.000 2.698 216 G HA2 -0.278 3.683 3.960 0.001 0.000 0.233 216 G HA3 -0.278 3.683 3.960 0.001 0.000 0.233 216 G C 0.063 174.952 174.900 -0.019 0.000 1.352 216 G CA -0.208 44.878 45.100 -0.023 0.000 0.879 216 G HN 0.281 nan 8.290 nan 0.000 0.567 217 T N -2.144 112.424 114.554 0.023 0.000 2.910 217 T HA 0.540 4.891 4.350 0.001 0.000 0.293 217 T C 1.590 176.326 174.700 0.060 0.000 1.015 217 T CA 0.184 62.313 62.100 0.049 0.000 1.094 217 T CB 1.725 70.659 68.868 0.111 0.000 0.968 217 T HN 1.314 nan 8.240 nan 0.000 0.521 218 V N 1.759 121.704 119.914 0.051 0.000 2.490 218 V HA -0.118 4.003 4.120 0.001 0.000 0.250 218 V C 2.035 178.264 176.094 0.224 0.000 1.061 218 V CA 1.580 63.925 62.300 0.075 0.000 1.064 218 V CB -1.356 30.467 31.823 0.001 0.000 0.670 218 V HN 0.932 nan 8.190 nan 0.000 0.461 219 Y N 1.398 121.762 120.300 0.107 0.000 2.145 219 Y HA -0.235 4.316 4.550 0.001 0.000 0.286 219 Y C 2.673 178.622 175.900 0.081 0.000 1.145 219 Y CA 2.097 60.259 58.100 0.103 0.000 1.148 219 Y CB -0.246 38.260 38.460 0.075 0.000 0.981 219 Y HN 0.087 nan 8.280 nan 0.000 0.507 220 R N 1.018 121.550 120.500 0.054 0.000 2.083 220 R HA -0.196 4.145 4.340 0.001 0.000 0.237 220 R C 2.367 178.643 176.300 -0.040 0.000 1.137 220 R CA 2.089 58.169 56.100 -0.033 0.000 0.951 220 R CB -0.803 29.520 30.300 0.039 0.000 0.851 220 R HN 0.610 nan 8.270 nan 0.000 0.434 221 E N -0.498 119.731 120.200 0.047 0.000 2.085 221 E HA -0.220 4.131 4.350 0.001 0.000 0.194 221 E C 1.793 178.507 176.600 0.190 0.000 0.994 221 E CA 1.399 57.867 56.400 0.114 0.000 0.801 221 E CB -0.193 29.590 29.700 0.138 0.000 0.743 221 E HN 0.250 nan 8.360 nan 0.000 0.453 222 L N 1.220 122.529 121.223 0.143 0.000 2.046 222 L HA -0.202 4.139 4.340 0.001 0.000 0.208 222 L C 2.257 178.997 176.870 -0.216 0.000 1.077 222 L CA 1.783 56.528 54.840 -0.158 0.000 0.747 222 L CB -0.373 41.507 42.059 -0.298 0.000 0.896 222 L HN 0.170 nan 8.230 nan 0.000 0.432 223 Q N -0.719 118.911 119.800 -0.284 0.000 2.167 223 Q HA -0.261 4.080 4.340 0.001 0.000 0.202 223 Q C 2.235 178.158 176.000 -0.128 0.000 0.970 223 Q CA 1.625 57.274 55.803 -0.256 0.000 0.855 223 Q CB -0.122 28.415 28.738 -0.336 0.000 0.911 223 Q HN 0.506 nan 8.270 nan 0.000 0.438 224 K N 0.867 121.220 120.400 -0.077 0.000 2.057 224 K HA -0.067 4.253 4.320 0.001 0.000 0.206 224 K C 1.712 178.302 176.600 -0.016 0.000 1.050 224 K CA 0.863 57.131 56.287 -0.032 0.000 0.935 224 K CB 0.143 32.640 32.500 -0.006 0.000 0.715 224 K HN 0.121 nan 8.250 nan 0.000 0.439 225 L N -0.213 121.019 121.223 0.015 0.000 2.592 225 L HA 0.121 4.462 4.340 0.001 0.000 0.227 225 L C 1.055 177.903 176.870 -0.037 0.000 1.127 225 L CA 0.039 54.896 54.840 0.028 0.000 0.884 225 L CB 0.225 42.377 42.059 0.154 0.000 1.065 225 L HN 0.215 nan 8.230 nan 0.000 0.457 226 S N 0.014 115.659 115.700 -0.092 0.000 1.619 226 S HA -0.257 4.213 4.470 0.001 0.000 0.235 226 S C 0.322 174.806 174.600 -0.194 0.000 0.805 226 S CA 2.337 60.461 58.200 -0.127 0.000 1.403 226 S CB -0.494 62.648 63.200 -0.097 0.000 1.782 226 S HN 0.722 nan 8.310 nan 0.000 0.524 227 K N -0.482 119.801 120.400 -0.195 0.000 2.587 227 K HA 0.641 4.961 4.320 0.001 0.000 0.276 227 K C -1.380 175.155 176.600 -0.108 0.000 0.956 227 K CA -0.980 55.143 56.287 -0.273 0.000 0.857 227 K CB 0.753 33.147 32.500 -0.177 0.000 1.431 227 K HN 0.070 nan 8.250 nan 0.000 0.420 228 F N 1.307 121.246 119.950 -0.020 0.000 2.403 228 F HA 0.280 4.807 4.527 0.001 0.000 0.326 228 F C 0.731 176.513 175.800 -0.030 0.000 1.081 228 F CA -0.926 57.038 58.000 -0.061 0.000 1.041 228 F CB 0.697 39.624 39.000 -0.122 0.000 1.234 228 F HN 0.754 nan 8.300 nan 0.000 0.503 229 D N -0.669 119.821 120.400 0.150 0.000 2.447 229 D HA 0.145 4.786 4.640 0.001 0.000 0.265 229 D C 0.570 176.939 176.300 0.113 0.000 1.250 229 D CA -0.303 53.748 54.000 0.086 0.000 1.046 229 D CB 0.431 41.239 40.800 0.013 0.000 1.095 229 D HN 0.598 nan 8.370 nan 0.000 0.555 230 E N -1.364 118.906 120.200 0.116 0.000 2.106 230 E HA -0.202 4.149 4.350 0.001 0.000 0.192 230 E C 1.723 178.236 176.600 -0.145 0.000 0.984 230 E CA 0.573 57.044 56.400 0.118 0.000 0.806 230 E CB -0.077 29.738 29.700 0.192 0.000 0.750 230 E HN 0.490 nan 8.360 nan 0.000 0.458 231 Q N 1.805 121.512 119.800 -0.156 0.000 2.050 231 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 231 Q C 2.195 178.035 176.000 -0.267 0.000 0.980 231 Q CA 1.562 57.234 55.803 -0.218 0.000 0.840 231 Q CB -0.123 28.516 28.738 -0.165 0.000 0.898 231 Q HN 0.157 nan 8.270 nan 0.000 0.424 232 R N -0.489 119.832 120.500 -0.300 0.000 2.070 232 R HA -0.099 4.242 4.340 0.001 0.000 0.233 232 R C 2.287 178.225 176.300 -0.603 0.000 1.137 232 R CA 2.077 57.832 56.100 -0.575 0.000 0.945 232 R CB -0.464 29.423 30.300 -0.689 0.000 0.845 232 R HN 0.205 nan 8.270 nan 0.000 0.430 233 T N 0.739 115.174 114.554 -0.199 0.000 2.635 233 T HA -0.189 4.162 4.350 0.001 0.000 0.267 233 T C 1.847 176.626 174.700 0.133 0.000 1.040 233 T CA 1.727 63.924 62.100 0.162 0.000 1.156 233 T CB -0.499 68.646 68.868 0.461 0.000 0.863 233 T HN 0.521 nan 8.240 nan 0.000 0.430 234 A N 0.989 123.747 122.820 -0.102 0.000 1.978 234 A HA -0.140 4.181 4.320 0.001 0.000 0.220 234 A C 2.532 180.069 177.584 -0.078 0.000 1.170 234 A CA 2.148 54.059 52.037 -0.211 0.000 0.636 234 A CB -1.134 17.489 19.000 -0.629 0.000 0.810 234 A HN 0.517 nan 8.150 nan 0.000 0.448 235 T N -1.207 113.273 114.554 -0.123 0.000 2.812 235 T HA -0.087 4.263 4.350 0.001 0.000 0.264 235 T C 1.775 176.551 174.700 0.127 0.000 1.042 235 T CA 1.384 63.454 62.100 -0.050 0.000 1.140 235 T CB -0.389 68.402 68.868 -0.128 0.000 0.870 235 T HN 0.491 nan 8.240 nan 0.000 0.445 236 Y N 1.308 121.614 120.300 0.009 0.000 2.181 236 Y HA -0.026 4.525 4.550 0.001 0.000 0.288 236 Y C 2.447 178.439 175.900 0.153 0.000 1.146 236 Y CA -0.408 57.730 58.100 0.063 0.000 1.164 236 Y CB -0.929 37.563 38.460 0.053 0.000 0.982 236 Y HN 0.152 nan 8.280 nan 0.000 0.515 237 I N -0.414 120.375 120.570 0.365 0.000 2.226 237 I HA -0.260 3.910 4.170 0.001 0.000 0.245 237 I C 2.151 178.365 176.117 0.163 0.000 1.100 237 I CA 1.582 63.037 61.300 0.258 0.000 1.374 237 I CB -1.680 36.467 38.000 0.246 0.000 1.057 237 I HN 0.174 nan 8.210 nan 0.000 0.413 238 T N 0.292 114.925 114.554 0.133 0.000 2.788 238 T HA -0.168 4.182 4.350 0.001 0.000 0.268 238 T C 1.835 176.594 174.700 0.099 0.000 1.044 238 T CA 1.242 63.399 62.100 0.095 0.000 1.139 238 T CB -0.122 68.784 68.868 0.062 0.000 0.867 238 T HN 0.376 nan 8.240 nan 0.000 0.454 239 E N 0.608 120.880 120.200 0.120 0.000 2.051 239 E HA -0.044 4.307 4.350 0.001 0.000 0.192 239 E C 2.201 178.850 176.600 0.082 0.000 0.991 239 E CA 0.867 57.335 56.400 0.114 0.000 0.799 239 E CB -0.237 29.535 29.700 0.119 0.000 0.748 239 E HN 0.388 nan 8.360 nan 0.000 0.449 240 L N 0.365 121.635 121.223 0.079 0.000 2.017 240 L HA -0.206 4.134 4.340 0.001 0.000 0.208 240 L C 2.580 179.451 176.870 0.001 0.000 1.073 240 L CA 1.104 55.962 54.840 0.029 0.000 0.745 240 L CB -0.511 41.577 42.059 0.047 0.000 0.894 240 L HN 0.176 nan 8.230 nan 0.000 0.432 241 A N 0.192 123.030 122.820 0.030 0.000 1.902 241 A HA -0.247 4.073 4.320 0.001 0.000 0.217 241 A C 2.010 179.594 177.584 0.001 0.000 1.181 241 A CA 2.212 54.256 52.037 0.013 0.000 0.623 241 A CB -0.868 18.160 19.000 0.047 0.000 0.818 241 A HN 0.533 nan 8.150 nan 0.000 0.443 242 N N -0.180 118.540 118.700 0.034 0.000 2.120 242 N HA -0.071 4.669 4.740 0.001 0.000 0.188 242 N C 1.975 177.464 175.510 -0.036 0.000 1.024 242 N CA 0.998 54.088 53.050 0.066 0.000 0.852 242 N CB -0.220 38.355 38.487 0.148 0.000 1.003 242 N HN 0.510 nan 8.380 nan 0.000 0.424 243 A N 1.187 123.879 122.820 -0.213 0.000 1.855 243 A HA -0.063 4.258 4.320 0.001 0.000 0.215 243 A C 2.123 179.620 177.584 -0.145 0.000 1.191 243 A CA 0.966 52.691 52.037 -0.520 0.000 0.613 243 A CB -0.748 18.046 19.000 -0.343 0.000 0.829 243 A HN 0.158 nan 8.150 nan 0.000 0.442 244 L N -0.451 120.717 121.223 -0.093 0.000 2.083 244 L HA -0.156 4.185 4.340 0.001 0.000 0.209 244 L C 2.889 179.573 176.870 -0.311 0.000 1.083 244 L CA 1.448 56.205 54.840 -0.138 0.000 0.752 244 L CB -0.384 41.566 42.059 -0.181 0.000 0.899 244 L HN 0.509 nan 8.230 nan 0.000 0.433 245 S N -0.695 114.900 115.700 -0.176 0.000 2.383 245 S HA -0.248 4.223 4.470 0.001 0.000 0.227 245 S C 2.093 176.699 174.600 0.010 0.000 1.026 245 S CA 1.099 59.238 58.200 -0.102 0.000 0.981 245 S CB -0.328 62.874 63.200 0.002 0.000 0.818 245 S HN 0.536 nan 8.310 nan 0.000 0.472 246 Y N 1.231 121.496 120.300 -0.057 0.000 2.200 246 Y HA -0.091 4.459 4.550 0.001 0.000 0.290 246 Y C 2.463 178.373 175.900 0.017 0.000 1.137 246 Y CA 1.337 59.441 58.100 0.006 0.000 1.163 246 Y CB -1.058 37.418 38.460 0.027 0.000 0.988 246 Y HN 0.382 nan 8.280 nan 0.000 0.518 247 C N 0.555 119.691 119.300 -0.273 0.000 2.429 247 C HA -0.167 4.293 4.460 0.001 0.000 0.277 247 C C 2.556 177.548 174.990 0.004 0.000 1.262 247 C CA 1.558 60.424 59.018 -0.252 0.000 1.733 247 C CB -1.530 26.256 27.740 0.076 0.000 2.010 247 C HN 0.677 nan 8.230 nan 0.000 0.483 248 H N 0.469 119.513 119.070 -0.045 0.000 2.457 248 H HA -0.114 4.442 4.556 0.001 0.000 0.294 248 H C 2.347 177.652 175.328 -0.039 0.000 1.064 248 H CA 1.344 57.388 56.048 -0.006 0.000 1.330 248 H CB -0.042 29.742 29.762 0.038 0.000 1.395 248 H HN 0.594 nan 8.280 nan 0.000 0.541 249 S N 0.430 116.159 115.700 0.049 0.000 2.603 249 S HA -0.014 4.457 4.470 0.001 0.000 0.229 249 S C 1.325 175.894 174.600 -0.053 0.000 0.972 249 S CA 0.506 58.710 58.200 0.007 0.000 0.935 249 S CB 0.159 63.368 63.200 0.016 0.000 0.769 249 S HN 0.209 nan 8.310 nan 0.000 0.536 250 K N 0.824 121.159 120.400 -0.110 0.000 2.478 250 K HA 0.319 4.640 4.320 0.001 0.000 0.205 250 K C 0.009 176.578 176.600 -0.052 0.000 1.033 250 K CA -0.267 55.948 56.287 -0.119 0.000 1.091 250 K CB 0.200 32.545 32.500 -0.258 0.000 0.844 250 K HN 0.353 nan 8.250 nan 0.000 0.507 251 R N -0.136 120.354 120.500 -0.017 0.000 3.875 251 R HA -0.135 4.206 4.340 0.001 0.000 0.321 251 R C -0.375 175.932 176.300 0.012 0.000 1.196 251 R CA 0.523 56.619 56.100 -0.006 0.000 0.868 251 R CB -2.150 28.148 30.300 -0.003 0.000 1.333 251 R HN -0.083 nan 8.270 nan 0.000 0.522 252 V N 1.685 121.622 119.914 0.039 0.000 2.435 252 V HA 0.511 4.631 4.120 0.001 0.000 0.290 252 V C 0.665 176.905 176.094 0.243 0.000 1.030 252 V CA -0.492 61.876 62.300 0.113 0.000 0.881 252 V CB 1.978 33.834 31.823 0.054 0.000 0.983 252 V HN 0.110 nan 8.190 nan 0.000 0.445 253 I N 3.742 124.459 120.570 0.244 0.000 2.750 253 I HA 0.541 4.712 4.170 0.001 0.000 0.308 253 I C -0.470 175.851 176.117 0.340 0.000 1.016 253 I CA -0.738 60.713 61.300 0.251 0.000 1.098 253 I CB 2.036 40.066 38.000 0.050 0.000 1.279 253 I HN 0.601 nan 8.210 nan 0.000 0.454 254 H N 4.023 123.203 119.070 0.182 0.000 2.747 254 H HA 0.551 5.108 4.556 0.001 0.000 0.371 254 H C -0.648 174.640 175.328 -0.066 0.000 1.161 254 H CA -0.572 55.431 56.048 -0.074 0.000 1.167 254 H CB 2.104 31.713 29.762 -0.254 0.000 1.732 254 H HN 0.568 nan 8.280 nan 0.000 0.544 255 R N 0.652 120.923 120.500 -0.383 0.000 2.615 255 R HA 0.099 4.439 4.340 0.001 0.000 0.178 255 R C 0.229 176.599 176.300 0.116 0.000 0.958 255 R CA -0.489 55.536 56.100 -0.124 0.000 1.275 255 R CB -0.108 30.052 30.300 -0.232 0.000 1.207 255 R HN 0.682 nan 8.270 nan 0.000 0.535 256 D N 0.553 120.985 120.400 0.054 0.000 2.360 256 D HA 0.137 4.778 4.640 0.001 0.000 0.242 256 D C -0.162 176.223 176.300 0.142 0.000 1.184 256 D CA 0.062 54.123 54.000 0.103 0.000 0.930 256 D CB 0.793 41.632 40.800 0.064 0.000 1.161 256 D HN 0.241 nan 8.370 nan 0.000 0.447 257 I N -0.469 120.154 120.570 0.088 0.000 2.499 257 I HA 0.256 4.427 4.170 0.001 0.000 0.288 257 I C 0.050 176.182 176.117 0.025 0.000 1.048 257 I CA -0.884 60.441 61.300 0.041 0.000 1.062 257 I CB 1.908 39.876 38.000 -0.054 0.000 1.238 257 I HN 0.071 nan 8.210 nan 0.000 0.426 258 K N 5.941 126.355 120.400 0.023 0.000 2.156 258 K HA 0.439 4.759 4.320 0.001 0.000 0.250 258 K C -2.052 174.573 176.600 0.041 0.000 0.955 258 K CA -1.642 54.652 56.287 0.011 0.000 0.855 258 K CB 1.843 34.331 32.500 -0.020 0.000 1.101 258 K HN 0.140 nan 8.250 nan 0.000 0.434 259 P HA -0.135 nan 4.420 nan 0.000 0.218 259 P C 0.281 177.670 177.300 0.148 0.000 1.149 259 P CA 1.173 64.398 63.100 0.209 0.000 0.817 259 P CB 0.310 32.232 31.700 0.370 0.000 0.785 260 E N -0.776 119.429 120.200 0.009 0.000 2.265 260 E HA -0.106 4.245 4.350 0.001 0.000 0.196 260 E C 0.890 177.510 176.600 0.032 0.000 0.996 260 E CA 0.853 57.247 56.400 -0.011 0.000 0.832 260 E CB -0.720 28.895 29.700 -0.141 0.000 0.756 260 E HN 0.286 nan 8.360 nan 0.000 0.491 261 N N -0.003 118.716 118.700 0.031 0.000 2.238 261 N HA 0.131 4.871 4.740 0.001 0.000 0.222 261 N C -0.682 174.841 175.510 0.022 0.000 1.133 261 N CA 0.098 53.168 53.050 0.033 0.000 0.854 261 N CB 0.680 39.186 38.487 0.032 0.000 1.041 261 N HN 0.115 nan 8.380 nan 0.000 0.510 262 L N 1.172 122.413 121.223 0.030 0.000 2.305 262 L HA 0.509 4.850 4.340 0.001 0.000 0.284 262 L C -0.177 176.680 176.870 -0.022 0.000 1.013 262 L CA -0.506 54.332 54.840 -0.003 0.000 0.819 262 L CB 1.779 43.843 42.059 0.008 0.000 1.227 262 L HN -0.216 nan 8.230 nan 0.000 0.417 263 L N 3.735 124.930 121.223 -0.046 0.000 2.332 263 L HA 0.607 4.948 4.340 0.001 0.000 0.269 263 L C -0.594 176.210 176.870 -0.110 0.000 1.016 263 L CA -0.765 54.039 54.840 -0.060 0.000 0.809 263 L CB 2.100 44.134 42.059 -0.041 0.000 1.280 263 L HN 0.434 nan 8.230 nan 0.000 0.447 264 L N 0.713 121.864 121.223 -0.119 0.000 2.313 264 L HA 0.554 4.894 4.340 0.001 0.000 0.283 264 L C 0.530 177.324 176.870 -0.127 0.000 1.013 264 L CA -0.507 54.251 54.840 -0.138 0.000 0.816 264 L CB 1.604 43.582 42.059 -0.135 0.000 1.236 264 L HN 0.635 nan 8.230 nan 0.000 0.419 265 G N 0.390 109.127 108.800 -0.103 0.000 2.621 265 G HA2 0.218 4.178 3.960 0.001 0.000 0.271 265 G HA3 0.218 4.178 3.960 0.001 0.000 0.271 265 G C 1.018 175.868 174.900 -0.083 0.000 1.236 265 G CA 0.182 45.227 45.100 -0.091 0.000 0.958 265 G HN 0.743 nan 8.290 nan 0.000 0.512 266 S N -0.707 114.952 115.700 -0.068 0.000 2.383 266 S HA -0.098 4.373 4.470 0.001 0.000 0.229 266 S C 2.055 176.636 174.600 -0.032 0.000 1.030 266 S CA 1.528 59.699 58.200 -0.047 0.000 1.002 266 S CB -0.252 62.937 63.200 -0.019 0.000 0.829 266 S HN 1.094 nan 8.310 nan 0.000 0.467 267 A N 0.335 123.139 122.820 -0.027 0.000 2.337 267 A HA 0.620 4.941 4.320 0.001 0.000 0.227 267 A C 1.624 179.194 177.584 -0.024 0.000 1.259 267 A CA 0.376 52.400 52.037 -0.021 0.000 0.870 267 A CB -1.042 17.949 19.000 -0.014 0.000 0.927 267 A HN 1.518 nan 8.150 nan 0.000 0.497 268 G N -0.665 108.116 108.800 -0.033 0.000 2.179 268 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 268 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 268 G C -0.091 174.805 174.900 -0.005 0.000 0.977 268 G CA 0.234 45.320 45.100 -0.023 0.000 0.641 268 G HN 0.545 nan 8.290 nan 0.000 0.533 269 E N 0.468 120.655 120.200 -0.021 0.000 2.360 269 E HA 0.368 4.719 4.350 0.001 0.000 0.269 269 E C 1.107 177.654 176.600 -0.089 0.000 1.022 269 E CA -0.339 56.050 56.400 -0.018 0.000 0.887 269 E CB 1.492 31.186 29.700 -0.009 0.000 0.990 269 E HN 0.658 nan 8.360 nan 0.000 0.426 270 L N 1.364 122.498 121.223 -0.148 0.000 2.418 270 L HA 0.328 4.669 4.340 0.001 0.000 0.265 270 L C -0.498 176.315 176.870 -0.094 0.000 1.143 270 L CA -0.431 54.272 54.840 -0.228 0.000 0.809 270 L CB 0.667 42.471 42.059 -0.425 0.000 1.124 270 L HN 0.200 nan 8.230 nan 0.000 0.456 271 K N 5.783 126.133 120.400 -0.083 0.000 2.545 271 K HA 0.447 4.768 4.320 0.001 0.000 0.252 271 K C -0.856 175.730 176.600 -0.023 0.000 0.948 271 K CA -0.484 55.786 56.287 -0.028 0.000 0.827 271 K CB 2.209 34.693 32.500 -0.026 0.000 1.128 271 K HN 0.674 nan 8.250 nan 0.000 0.429 272 I N 2.308 122.881 120.570 0.005 0.000 2.581 272 I HA -0.088 4.083 4.170 0.001 0.000 0.285 272 I C 1.132 177.248 176.117 -0.002 0.000 1.129 272 I CA 0.398 61.696 61.300 -0.004 0.000 1.397 272 I CB 0.735 38.755 38.000 0.034 0.000 1.399 272 I HN 0.733 nan 8.210 nan 0.000 0.537 273 A N 4.650 127.449 122.820 -0.035 0.000 2.469 273 A HA 0.126 4.447 4.320 0.001 0.000 0.245 273 A C 0.436 177.959 177.584 -0.103 0.000 1.221 273 A CA -0.305 51.689 52.037 -0.073 0.000 0.946 273 A CB -0.304 18.697 19.000 0.002 0.000 1.049 273 A HN 0.781 nan 8.150 nan 0.000 0.529 274 D N -1.908 118.462 120.400 -0.050 0.000 2.414 274 D HA 0.313 4.954 4.640 0.001 0.000 0.251 274 D C -0.172 176.057 176.300 -0.118 0.000 1.252 274 D CA -0.226 53.795 54.000 0.035 0.000 0.999 274 D CB 0.084 40.904 40.800 0.033 0.000 1.093 274 D HN 0.029 nan 8.370 nan 0.000 0.515 275 F N -1.589 118.345 119.950 -0.027 0.000 2.764 275 F HA 0.375 4.903 4.527 0.002 0.000 0.310 275 F C 1.585 177.214 175.800 -0.284 0.000 1.124 275 F CA -0.801 57.206 58.000 0.012 0.000 1.252 275 F CB 0.711 39.776 39.000 0.109 0.000 1.010 275 F HN 0.521 nan 8.300 nan 0.000 0.518 276 G N 0.467 108.965 108.800 -0.502 0.000 2.894 276 G HA2 0.024 3.985 3.960 0.001 0.000 0.265 276 G HA3 0.024 3.985 3.960 0.001 0.000 0.265 276 G C -0.533 173.812 174.900 -0.925 0.000 0.735 276 G CA -0.126 44.554 45.100 -0.700 0.000 2.064 276 G HN 0.284 nan 8.290 nan 0.000 0.590 277 W N 0.185 121.419 121.300 -0.111 0.000 2.578 277 W HA 0.659 5.319 4.660 0.001 0.000 0.353 277 W C 0.478 176.980 176.519 -0.028 0.000 1.088 277 W CA -0.609 56.713 57.345 -0.038 0.000 1.235 277 W CB 1.846 31.331 29.460 0.041 0.000 1.362 277 W HN 0.396 nan 8.180 nan 0.000 0.592 278 S N -0.791 115.056 115.700 0.245 0.000 2.615 278 S HA 0.763 5.233 4.470 0.001 0.000 0.268 278 S C -1.390 173.277 174.600 0.112 0.000 1.146 278 S CA -1.070 57.206 58.200 0.126 0.000 0.818 278 S CB 0.947 64.178 63.200 0.052 0.000 1.111 278 S HN 0.292 nan 8.310 nan 0.000 0.465 293 L N 1.446 122.696 121.223 0.043 0.000 1.976 293 L HA -0.221 4.119 4.340 0.001 0.000 0.223 293 L C 2.529 179.386 176.870 -0.022 0.000 1.081 293 L CA 2.502 57.347 54.840 0.009 0.000 0.784 293 L CB -1.064 40.984 42.059 -0.018 0.000 0.896 293 L HN 0.725 nan 8.230 nan 0.000 0.438 294 D N -0.835 119.509 120.400 -0.094 0.000 2.382 294 D HA -0.269 4.372 4.640 0.001 0.000 0.194 294 D C 1.603 177.601 176.300 -0.504 0.000 1.026 294 D CA 2.133 55.938 54.000 -0.324 0.000 0.913 294 D CB -0.215 40.300 40.800 -0.476 0.000 0.894 294 D HN 0.515 nan 8.370 nan 0.000 0.453 295 Y N -0.460 119.834 120.300 -0.010 0.000 2.467 295 Y HA 0.290 4.841 4.550 0.001 0.000 0.250 295 Y C 0.880 176.773 175.900 -0.010 0.000 1.155 295 Y CA -0.310 57.784 58.100 -0.010 0.000 1.249 295 Y CB 0.336 38.790 38.460 -0.010 0.000 1.146 295 Y HN -0.174 nan 8.280 nan 0.000 0.524 296 L N 4.090 125.359 121.223 0.076 0.000 2.331 296 L HA 0.284 4.624 4.340 0.001 0.000 0.278 296 L C -1.874 175.006 176.870 0.016 0.000 1.106 296 L CA -1.999 52.868 54.840 0.046 0.000 0.824 296 L CB 0.543 42.620 42.059 0.030 0.000 1.142 296 L HN -0.054 nan 8.230 nan 0.000 0.443 297 P HA 0.178 nan 4.420 nan 0.000 0.274 297 P C -2.273 175.029 177.300 0.003 0.000 1.256 297 P CA -1.434 61.670 63.100 0.008 0.000 0.795 297 P CB 0.208 31.915 31.700 0.011 0.000 1.038 298 P HA -0.121 nan 4.420 nan 0.000 0.222 298 P C 0.817 178.119 177.300 0.002 0.000 1.147 298 P CA 1.345 64.446 63.100 0.002 0.000 0.790 298 P CB 0.134 31.837 31.700 0.005 0.000 0.780 299 E N -0.194 120.008 120.200 0.004 0.000 2.152 299 E HA -0.019 4.332 4.350 0.001 0.000 0.192 299 E C 2.006 178.604 176.600 -0.004 0.000 0.983 299 E CA 1.038 57.439 56.400 0.002 0.000 0.818 299 E CB -0.699 29.005 29.700 0.006 0.000 0.758 299 E HN 0.290 nan 8.360 nan 0.000 0.467 300 M N -0.215 119.384 119.600 -0.002 0.000 2.495 300 M HA 0.239 4.719 4.480 0.001 0.000 0.237 300 M C 1.580 177.876 176.300 -0.007 0.000 1.131 300 M CA 0.425 55.722 55.300 -0.004 0.000 1.032 300 M CB 0.551 33.152 32.600 0.001 0.000 1.513 300 M HN 0.148 nan 8.290 nan 0.000 0.488 301 I N -0.578 119.987 120.570 -0.007 0.000 4.338 301 I HA 0.011 4.182 4.170 0.001 0.000 0.315 301 I C 1.217 177.328 176.117 -0.011 0.000 1.262 301 I CA 0.403 61.697 61.300 -0.010 0.000 1.298 301 I CB 0.500 38.495 38.000 -0.009 0.000 1.257 301 I HN 0.131 nan 8.210 nan 0.000 0.444 302 E N 0.940 121.136 120.200 -0.007 0.000 2.515 302 E HA -0.069 4.282 4.350 0.001 0.000 0.201 302 E C 1.689 178.281 176.600 -0.014 0.000 1.071 302 E CA 0.689 57.090 56.400 0.000 0.000 0.880 302 E CB 0.041 29.740 29.700 -0.001 0.000 0.828 302 E HN 0.643 nan 8.360 nan 0.000 0.540 303 G N 1.644 110.430 108.800 -0.024 0.000 2.595 303 G HA2 -0.172 3.789 3.960 0.001 0.000 0.213 303 G HA3 -0.172 3.789 3.960 0.001 0.000 0.213 303 G C 1.551 176.434 174.900 -0.027 0.000 1.141 303 G CA -0.156 44.923 45.100 -0.035 0.000 0.806 303 G HN 0.183 nan 8.290 nan 0.000 0.530 304 R N -1.455 119.032 120.500 -0.023 0.000 2.280 304 R HA 0.409 4.749 4.340 0.001 0.000 0.195 304 R C 0.926 177.208 176.300 -0.031 0.000 0.935 304 R CA -0.123 55.962 56.100 -0.025 0.000 1.033 304 R CB -0.093 30.192 30.300 -0.025 0.000 0.964 304 R HN 0.319 nan 8.270 nan 0.000 0.489 305 M N 0.121 119.703 119.600 -0.029 0.000 2.823 305 M HA 0.235 4.715 4.480 0.001 0.000 0.282 305 M C -0.324 175.975 176.300 -0.000 0.000 1.177 305 M CA -0.598 54.661 55.300 -0.067 0.000 0.871 305 M CB 0.913 33.441 32.600 -0.121 0.000 1.595 305 M HN 0.201 nan 8.290 nan 0.000 0.524 306 H N 0.903 119.957 119.070 -0.025 0.000 2.594 306 H HA -0.193 4.364 4.556 0.001 0.000 0.316 306 H C 0.055 175.370 175.328 -0.021 0.000 1.107 306 H CA 1.011 57.048 56.048 -0.020 0.000 1.133 306 H CB -1.226 28.525 29.762 -0.018 0.000 1.459 306 H HN 0.706 nan 8.280 nan 0.000 0.411 307 D N 0.829 121.256 120.400 0.046 0.000 2.097 307 D HA -0.122 4.519 4.640 0.001 0.000 0.195 307 D C 1.499 177.825 176.300 0.045 0.000 0.989 307 D CA 1.031 55.045 54.000 0.024 0.000 0.827 307 D CB -0.019 40.773 40.800 -0.014 0.000 0.966 307 D HN 0.652 nan 8.370 nan 0.000 0.456 308 E N 0.424 120.627 120.200 0.005 0.000 2.501 308 E HA -0.114 4.237 4.350 0.001 0.000 0.203 308 E C 1.231 177.927 176.600 0.160 0.000 1.072 308 E CA 0.505 56.915 56.400 0.016 0.000 0.885 308 E CB 0.167 29.786 29.700 -0.134 0.000 0.813 308 E HN 0.115 nan 8.360 nan 0.000 0.556 309 K N -0.133 120.347 120.400 0.133 0.000 2.373 309 K HA 0.106 4.426 4.320 0.001 0.000 0.200 309 K C 1.632 178.304 176.600 0.119 0.000 1.054 309 K CA 0.105 56.468 56.287 0.126 0.000 1.065 309 K CB 0.836 33.387 32.500 0.085 0.000 0.886 309 K HN -0.003 nan 8.250 nan 0.000 0.546 310 V N 1.872 121.849 119.914 0.106 0.000 2.488 310 V HA -0.179 3.942 4.120 0.001 0.000 0.246 310 V C 1.510 177.699 176.094 0.159 0.000 1.046 310 V CA 1.670 64.025 62.300 0.092 0.000 1.053 310 V CB -0.245 31.602 31.823 0.040 0.000 0.679 310 V HN 0.211 nan 8.190 nan 0.000 0.458 311 D N 0.620 121.117 120.400 0.162 0.000 2.123 311 D HA -0.184 4.457 4.640 0.001 0.000 0.196 311 D C 2.147 178.523 176.300 0.126 0.000 0.992 311 D CA 1.308 55.394 54.000 0.144 0.000 0.833 311 D CB -0.289 40.599 40.800 0.146 0.000 0.954 311 D HN 0.348 nan 8.370 nan 0.000 0.455 312 L N 0.095 121.405 121.223 0.145 0.000 2.012 312 L HA -0.156 4.185 4.340 0.001 0.000 0.210 312 L C 2.631 179.580 176.870 0.130 0.000 1.073 312 L CA 1.103 56.016 54.840 0.122 0.000 0.748 312 L CB -0.462 41.676 42.059 0.132 0.000 0.891 312 L HN 0.245 nan 8.230 nan 0.000 0.431 313 W N 0.810 122.102 121.300 -0.013 0.000 2.358 313 W HA -0.211 4.450 4.660 0.001 0.000 0.303 313 W C 2.429 178.920 176.519 -0.047 0.000 1.208 313 W CA 1.846 59.170 57.345 -0.035 0.000 1.274 313 W CB -0.228 29.201 29.460 -0.052 0.000 1.138 313 W HN 0.121 nan 8.180 nan 0.000 0.515 314 S N 1.414 117.230 115.700 0.193 0.000 2.370 314 S HA -0.193 4.278 4.470 0.001 0.000 0.226 314 S C 1.981 176.531 174.600 -0.083 0.000 1.033 314 S CA 1.643 59.880 58.200 0.062 0.000 1.011 314 S CB -0.690 62.565 63.200 0.091 0.000 0.852 314 S HN 0.258 nan 8.310 nan 0.000 0.457 315 L N 0.766 121.954 121.223 -0.058 0.000 2.042 315 L HA -0.114 4.227 4.340 0.001 0.000 0.210 315 L C 2.744 179.512 176.870 -0.170 0.000 1.076 315 L CA 1.338 56.127 54.840 -0.085 0.000 0.749 315 L CB -1.185 40.861 42.059 -0.021 0.000 0.893 315 L HN 0.429 nan 8.230 nan 0.000 0.432 316 G N -0.595 108.071 108.800 -0.224 0.000 2.422 316 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 316 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 316 G C 1.589 176.224 174.900 -0.442 0.000 1.146 316 G CA 0.773 45.672 45.100 -0.336 0.000 0.769 316 G HN 0.201 nan 8.290 nan 0.000 0.547 317 V N 0.669 120.297 119.914 -0.476 0.000 2.453 317 V HA -0.035 4.086 4.120 0.001 0.000 0.247 317 V C 2.853 178.743 176.094 -0.339 0.000 1.048 317 V CA 1.119 63.162 62.300 -0.428 0.000 1.049 317 V CB -0.243 31.400 31.823 -0.301 0.000 0.672 317 V HN 0.325 nan 8.190 nan 0.000 0.457 318 L N -0.966 120.029 121.223 -0.380 0.000 2.072 318 L HA -0.197 4.144 4.340 0.001 0.000 0.205 318 L C 2.662 179.001 176.870 -0.886 0.000 1.079 318 L CA 1.563 56.001 54.840 -0.671 0.000 0.752 318 L CB -0.665 41.032 42.059 -0.603 0.000 0.906 318 L HN 0.433 nan 8.230 nan 0.000 0.436 319 C N -0.749 118.277 119.300 -0.456 0.000 2.413 319 C HA -0.261 4.199 4.460 0.001 0.000 0.276 319 C C 2.844 177.729 174.990 -0.175 0.000 1.248 319 C CA 0.845 59.743 59.018 -0.201 0.000 1.742 319 C CB -0.635 27.056 27.740 -0.082 0.000 2.017 319 C HN 0.583 nan 8.230 nan 0.000 0.481 320 Y N 1.484 121.553 120.300 -0.384 0.000 2.114 320 Y HA -0.154 4.397 4.550 0.001 0.000 0.284 320 Y C 2.464 178.190 175.900 -0.290 0.000 1.143 320 Y CA 2.468 60.320 58.100 -0.413 0.000 1.135 320 Y CB -0.708 37.382 38.460 -0.617 0.000 0.980 320 Y HN 0.480 nan 8.280 nan 0.000 0.499 321 E N -0.673 119.397 120.200 -0.217 0.000 2.110 321 E HA -0.198 4.153 4.350 0.001 0.000 0.193 321 E C 1.904 178.457 176.600 -0.079 0.000 0.988 321 E CA 1.388 57.683 56.400 -0.174 0.000 0.804 321 E CB -0.318 29.323 29.700 -0.098 0.000 0.745 321 E HN 0.443 nan 8.360 nan 0.000 0.458 322 F N 0.666 120.547 119.950 -0.115 0.000 2.134 322 F HA -0.101 4.426 4.527 0.001 0.000 0.299 322 F C 2.122 177.828 175.800 -0.156 0.000 1.097 322 F CA 0.846 58.764 58.000 -0.138 0.000 1.264 322 F CB -0.720 38.411 39.000 0.218 0.000 1.001 322 F HN 0.095 nan 8.300 nan 0.000 0.479 323 L N -1.363 119.918 121.223 0.097 0.000 2.179 323 L HA -0.081 4.260 4.340 0.001 0.000 0.208 323 L C 2.144 179.045 176.870 0.051 0.000 1.096 323 L CA 0.443 55.335 54.840 0.087 0.000 0.779 323 L CB -0.433 41.675 42.059 0.081 0.000 0.922 323 L HN -0.080 nan 8.230 nan 0.000 0.443 324 V N -0.963 118.833 119.914 -0.197 0.000 2.795 324 V HA 0.217 4.337 4.120 0.001 0.000 0.243 324 V C 1.662 177.695 176.094 -0.101 0.000 1.069 324 V CA 1.262 63.457 62.300 -0.175 0.000 1.089 324 V CB 0.279 31.645 31.823 -0.761 0.000 0.756 324 V HN 0.618 nan 8.190 nan 0.000 0.471 325 G N 1.019 109.723 108.800 -0.160 0.000 2.201 325 G HA2 -0.187 3.774 3.960 0.001 0.000 0.212 325 G HA3 -0.187 3.774 3.960 0.001 0.000 0.212 325 G C 0.177 175.035 174.900 -0.071 0.000 0.994 325 G CA 0.231 45.255 45.100 -0.127 0.000 0.644 325 G HN 0.694 nan 8.290 nan 0.000 0.508 326 K N -0.675 119.685 120.400 -0.066 0.000 2.551 326 K HA 0.648 4.968 4.320 0.001 0.000 0.269 326 K C -3.559 173.069 176.600 0.048 0.000 0.949 326 K CA -2.174 54.119 56.287 0.010 0.000 0.849 326 K CB 2.568 35.083 32.500 0.025 0.000 1.411 326 K HN -0.030 nan 8.250 nan 0.000 0.432 327 P HA 0.057 nan 4.420 nan 0.000 0.269 327 P C -1.926 175.344 177.300 -0.049 0.000 1.209 327 P CA -1.159 61.954 63.100 0.022 0.000 0.776 327 P CB 0.304 32.015 31.700 0.018 0.000 0.876 328 P HA -0.117 nan 4.420 nan 0.000 0.220 328 P C 0.377 177.165 177.300 -0.853 0.000 1.148 328 P CA 1.694 64.118 63.100 -1.127 0.000 0.803 328 P CB -0.087 30.242 31.700 -2.285 0.000 0.782 329 F N -0.222 119.625 119.950 -0.171 0.000 2.639 329 F HA 0.288 4.816 4.527 0.001 0.000 0.302 329 F C 1.086 176.871 175.800 -0.025 0.000 1.097 329 F CA -1.093 56.868 58.000 -0.066 0.000 1.294 329 F CB -0.648 38.327 39.000 -0.042 0.000 1.027 329 F HN -0.105 nan 8.300 nan 0.000 0.550 330 E N 1.944 122.186 120.200 0.070 0.000 2.480 330 E HA 0.373 4.724 4.350 0.001 0.000 0.258 330 E C -0.188 176.455 176.600 0.072 0.000 0.984 330 E CA -0.042 56.401 56.400 0.072 0.000 0.930 330 E CB 0.567 30.299 29.700 0.054 0.000 0.936 330 E HN 0.312 nan 8.360 nan 0.000 0.466 331 A N 4.372 127.234 122.820 0.071 0.000 2.483 331 A HA 0.328 4.649 4.320 0.001 0.000 0.286 331 A C 0.372 177.991 177.584 0.059 0.000 1.207 331 A CA -0.721 51.354 52.037 0.064 0.000 0.764 331 A CB 1.150 20.191 19.000 0.067 0.000 1.341 331 A HN 0.780 nan 8.150 nan 0.000 0.428 332 N N -0.148 118.585 118.700 0.056 0.000 2.216 332 N HA -0.027 4.714 4.740 0.001 0.000 0.183 332 N C 0.707 176.255 175.510 0.064 0.000 1.017 332 N CA 1.879 54.961 53.050 0.054 0.000 0.861 332 N CB -0.062 38.453 38.487 0.047 0.000 0.986 332 N HN 0.888 nan 8.380 nan 0.000 0.428 333 T N -3.815 110.784 114.554 0.074 0.000 2.887 333 T HA 0.237 4.588 4.350 0.001 0.000 0.292 333 T C 0.804 175.579 174.700 0.126 0.000 1.087 333 T CA -0.832 61.328 62.100 0.101 0.000 1.009 333 T CB 1.453 70.380 68.868 0.097 0.000 1.203 333 T HN 0.031 nan 8.240 nan 0.000 0.518 334 Y N 1.231 121.556 120.300 0.041 0.000 2.097 334 Y HA -0.160 4.391 4.550 0.002 0.000 0.282 334 Y C 2.818 178.762 175.900 0.073 0.000 1.152 334 Y CA 2.199 60.327 58.100 0.047 0.000 1.136 334 Y CB -0.368 38.105 38.460 0.022 0.000 0.975 334 Y HN 0.763 nan 8.280 nan 0.000 0.498 335 Q N -0.089 119.833 119.800 0.203 0.000 2.084 335 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 335 Q C 2.014 178.073 176.000 0.098 0.000 0.978 335 Q CA 1.857 57.744 55.803 0.140 0.000 0.844 335 Q CB -0.378 28.446 28.738 0.143 0.000 0.898 335 Q HN 0.637 nan 8.270 nan 0.000 0.426 336 E N 0.507 120.754 120.200 0.078 0.000 2.118 336 E HA -0.167 4.184 4.350 0.001 0.000 0.195 336 E C 2.019 178.646 176.600 0.044 0.000 0.992 336 E CA 1.568 58.006 56.400 0.064 0.000 0.804 336 E CB -0.154 29.583 29.700 0.061 0.000 0.741 336 E HN 0.322 nan 8.360 nan 0.000 0.458 337 T N 0.518 115.078 114.554 0.011 0.000 2.737 337 T HA -0.192 4.159 4.350 0.001 0.000 0.265 337 T C 1.602 176.256 174.700 -0.077 0.000 1.038 337 T CA 1.212 63.300 62.100 -0.019 0.000 1.144 337 T CB -0.473 68.355 68.868 -0.067 0.000 0.866 337 T HN 0.280 nan 8.240 nan 0.000 0.434 338 Y N 2.273 122.440 120.300 -0.221 0.000 2.241 338 Y HA -0.185 4.366 4.550 0.002 0.000 0.286 338 Y C 2.114 177.935 175.900 -0.131 0.000 1.166 338 Y CA 1.312 59.282 58.100 -0.216 0.000 1.203 338 Y CB -0.170 38.166 38.460 -0.207 0.000 0.977 338 Y HN 0.117 nan 8.280 nan 0.000 0.529 339 K N -0.350 120.001 120.400 -0.083 0.000 2.031 339 K HA -0.104 4.217 4.320 0.001 0.000 0.205 339 K C 2.199 178.718 176.600 -0.136 0.000 1.049 339 K CA 1.230 57.451 56.287 -0.109 0.000 0.939 339 K CB -0.153 32.363 32.500 0.026 0.000 0.717 339 K HN 0.219 nan 8.250 nan 0.000 0.438 340 R N 0.972 121.443 120.500 -0.050 0.000 2.083 340 R HA -0.113 4.227 4.340 0.001 0.000 0.237 340 R C 2.345 178.573 176.300 -0.120 0.000 1.137 340 R CA 1.364 57.501 56.100 0.061 0.000 0.951 340 R CB -0.745 29.688 30.300 0.221 0.000 0.851 340 R HN 0.274 nan 8.270 nan 0.000 0.434 341 I N 0.391 120.686 120.570 -0.458 0.000 2.163 341 I HA -0.250 3.921 4.170 0.001 0.000 0.240 341 I C 2.752 178.543 176.117 -0.543 0.000 1.081 341 I CA 1.208 61.962 61.300 -0.910 0.000 1.353 341 I CB -0.437 37.146 38.000 -0.696 0.000 1.054 341 I HN 0.146 nan 8.210 nan 0.000 0.407 342 S N 0.914 116.300 115.700 -0.524 0.000 2.365 342 S HA -0.195 4.275 4.470 0.001 0.000 0.225 342 S C 2.040 176.574 174.600 -0.111 0.000 1.039 342 S CA 1.563 59.511 58.200 -0.420 0.000 1.033 342 S CB -0.197 62.599 63.200 -0.674 0.000 0.887 342 S HN 0.340 nan 8.310 nan 0.000 0.447 343 R N 0.145 120.588 120.500 -0.095 0.000 2.310 343 R HA 0.200 4.541 4.340 0.001 0.000 0.202 343 R C 0.298 176.661 176.300 0.104 0.000 0.933 343 R CA 0.447 56.550 56.100 0.005 0.000 1.054 343 R CB 0.079 30.375 30.300 -0.008 0.000 0.985 343 R HN 0.285 nan 8.270 nan 0.000 0.489 344 V N 2.552 122.551 119.914 0.142 0.000 5.820 344 V HA -0.267 3.854 4.120 0.001 0.000 0.300 344 V C -0.238 176.130 176.094 0.457 0.000 0.585 344 V CA 1.615 64.143 62.300 0.380 0.000 0.629 344 V CB -2.125 29.949 31.823 0.418 0.000 0.291 344 V HN 0.524 nan 8.190 nan 0.000 0.887 345 E N 1.564 122.032 120.200 0.447 0.000 2.129 345 E HA 0.759 5.109 4.350 0.001 0.000 0.268 345 E C -0.488 176.299 176.600 0.312 0.000 0.900 345 E CA -0.819 55.731 56.400 0.250 0.000 0.755 345 E CB 1.866 31.634 29.700 0.112 0.000 1.117 345 E HN 0.651 nan 8.360 nan 0.000 0.410 346 F N -0.667 119.274 119.950 -0.016 0.000 2.713 346 F HA 0.704 5.231 4.527 0.001 0.000 0.311 346 F C -1.244 174.485 175.800 -0.118 0.000 1.141 346 F CA -0.930 56.940 58.000 -0.218 0.000 0.939 346 F CB 1.607 40.202 39.000 -0.675 0.000 1.325 346 F HN 0.341 nan 8.300 nan 0.000 0.453 347 T N -1.060 113.489 114.554 -0.008 0.000 2.906 347 T HA 0.712 5.063 4.350 0.001 0.000 0.295 347 T C -1.418 173.430 174.700 0.247 0.000 1.061 347 T CA -0.607 61.536 62.100 0.071 0.000 1.000 347 T CB 1.871 70.752 68.868 0.022 0.000 1.103 347 T HN 0.476 nan 8.240 nan 0.000 0.486 348 F N 1.712 121.672 119.950 0.016 0.000 2.408 348 F HA 0.556 5.084 4.527 0.002 0.000 0.344 348 F C -1.986 173.727 175.800 -0.145 0.000 1.112 348 F CA -2.265 55.748 58.000 0.021 0.000 1.096 348 F CB 0.448 39.427 39.000 -0.035 0.000 1.129 348 F HN 0.373 nan 8.300 nan 0.000 0.486 349 P HA 0.062 nan 4.420 nan 0.000 0.271 349 P C 0.327 177.407 177.300 -0.367 0.000 1.233 349 P CA -0.054 62.835 63.100 -0.353 0.000 0.789 349 P CB 0.764 32.015 31.700 -0.750 0.000 0.951 350 D N -0.002 120.276 120.400 -0.204 0.000 2.149 350 D HA -0.164 4.477 4.640 0.001 0.000 0.198 350 D C 1.420 177.679 176.300 -0.068 0.000 0.990 350 D CA 1.277 55.225 54.000 -0.088 0.000 0.839 350 D CB -0.458 40.348 40.800 0.011 0.000 0.948 350 D HN 0.479 nan 8.370 nan 0.000 0.460 351 F N -0.407 119.561 119.950 0.030 0.000 2.546 351 F HA 0.088 4.616 4.527 0.001 0.000 0.298 351 F C 0.554 176.378 175.800 0.040 0.000 1.120 351 F CA -0.139 57.877 58.000 0.027 0.000 1.456 351 F CB -1.098 37.910 39.000 0.013 0.000 1.088 351 F HN -0.315 nan 8.300 nan 0.000 0.572 352 V N 3.503 123.285 119.914 -0.221 0.000 2.421 352 V HA 0.085 4.206 4.120 0.001 0.000 0.271 352 V C 1.083 177.196 176.094 0.031 0.000 1.031 352 V CA -0.207 62.074 62.300 -0.032 0.000 1.032 352 V CB -0.398 31.404 31.823 -0.034 0.000 1.009 352 V HN 0.532 nan 8.190 nan 0.000 0.477 353 T N 2.291 116.889 114.554 0.074 0.000 2.680 353 T HA 0.066 4.417 4.350 0.001 0.000 0.314 353 T C 1.112 175.785 174.700 -0.045 0.000 1.045 353 T CA -0.174 61.956 62.100 0.050 0.000 1.025 353 T CB 0.748 69.701 68.868 0.141 0.000 1.000 353 T HN 0.653 nan 8.240 nan 0.000 0.535 354 E N 1.191 121.373 120.200 -0.031 0.000 2.047 354 E HA -0.046 4.305 4.350 0.001 0.000 0.191 354 E C 2.444 178.989 176.600 -0.091 0.000 0.987 354 E CA 1.421 57.779 56.400 -0.071 0.000 0.799 354 E CB -1.130 28.555 29.700 -0.024 0.000 0.752 354 E HN 0.914 nan 8.360 nan 0.000 0.449 355 G N 1.601 110.378 108.800 -0.038 0.000 2.440 355 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 355 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 355 G C 1.768 176.372 174.900 -0.492 0.000 1.154 355 G CA 1.491 46.581 45.100 -0.016 0.000 0.767 355 G HN 0.389 nan 8.290 nan 0.000 0.552 356 A N 0.672 122.888 122.820 -1.006 0.000 1.898 356 A HA 0.041 4.362 4.320 0.001 0.000 0.216 356 A C 2.456 179.802 177.584 -0.396 0.000 1.181 356 A CA 1.461 52.774 52.037 -1.207 0.000 0.620 356 A CB -0.328 18.040 19.000 -1.053 0.000 0.819 356 A HN 0.360 nan 8.150 nan 0.000 0.442 357 R N -0.293 120.104 120.500 -0.171 0.000 2.081 357 R HA -0.138 4.203 4.340 0.001 0.000 0.235 357 R C 1.964 178.206 176.300 -0.098 0.000 1.131 357 R CA 1.375 57.415 56.100 -0.100 0.000 0.960 357 R CB -0.508 29.442 30.300 -0.583 0.000 0.856 357 R HN 0.672 nan 8.270 nan 0.000 0.436 358 D N 1.117 121.458 120.400 -0.098 0.000 2.084 358 D HA -0.173 4.468 4.640 0.001 0.000 0.194 358 D C 1.922 178.264 176.300 0.070 0.000 0.990 358 D CA 1.063 55.074 54.000 0.019 0.000 0.826 358 D CB 0.103 40.974 40.800 0.119 0.000 0.971 358 D HN 0.050 nan 8.370 nan 0.000 0.453 359 L N 1.087 122.278 121.223 -0.053 0.000 2.017 359 L HA -0.099 4.242 4.340 0.001 0.000 0.208 359 L C 2.475 179.294 176.870 -0.085 0.000 1.073 359 L CA 1.338 56.064 54.840 -0.189 0.000 0.745 359 L CB -0.636 41.088 42.059 -0.558 0.000 0.894 359 L HN 0.101 nan 8.230 nan 0.000 0.432 360 I N -1.290 119.236 120.570 -0.074 0.000 2.226 360 I HA -0.291 3.880 4.170 0.001 0.000 0.245 360 I C 2.345 178.491 176.117 0.048 0.000 1.100 360 I CA 1.388 62.663 61.300 -0.040 0.000 1.374 360 I CB -0.449 37.558 38.000 0.012 0.000 1.057 360 I HN 0.202 nan 8.210 nan 0.000 0.413 361 S N 0.238 116.050 115.700 0.187 0.000 2.402 361 S HA -0.072 4.399 4.470 0.001 0.000 0.229 361 S C 2.050 176.722 174.600 0.121 0.000 1.021 361 S CA 0.849 59.179 58.200 0.217 0.000 0.974 361 S CB -0.147 63.141 63.200 0.146 0.000 0.800 361 S HN 0.322 nan 8.310 nan 0.000 0.484 362 R N 0.868 121.418 120.500 0.083 0.000 2.092 362 R HA 0.096 4.436 4.340 0.001 0.000 0.231 362 R C 2.062 178.404 176.300 0.070 0.000 1.119 362 R CA 0.805 56.955 56.100 0.083 0.000 0.970 362 R CB -0.719 29.643 30.300 0.103 0.000 0.864 362 R HN 0.418 nan 8.270 nan 0.000 0.440 363 L N 0.305 121.540 121.223 0.021 0.000 2.162 363 L HA 0.019 4.360 4.340 0.001 0.000 0.205 363 L C 1.373 178.217 176.870 -0.043 0.000 1.086 363 L CA 0.537 55.371 54.840 -0.010 0.000 0.778 363 L CB -0.142 41.868 42.059 -0.083 0.000 0.928 363 L HN 0.008 nan 8.230 nan 0.000 0.446 364 L N 1.277 122.406 121.223 -0.156 0.000 2.727 364 L HA 0.116 4.456 4.340 0.001 0.000 0.237 364 L C 0.008 176.982 176.870 0.173 0.000 1.370 364 L CA 0.141 54.786 54.840 -0.324 0.000 1.248 364 L CB -0.559 41.141 42.059 -0.599 0.000 1.556 364 L HN 0.104 nan 8.230 nan 0.000 0.420 365 K N -0.635 119.951 120.400 0.309 0.000 2.138 365 K HA 0.160 4.481 4.320 0.001 0.000 0.263 365 K C 0.920 177.738 176.600 0.364 0.000 0.965 365 K CA -0.709 55.767 56.287 0.315 0.000 0.868 365 K CB 1.660 34.274 32.500 0.190 0.000 1.083 365 K HN 0.113 nan 8.250 nan 0.000 0.443 366 H N 2.391 121.586 119.070 0.208 0.000 2.387 366 H HA -0.129 4.427 4.556 0.001 0.000 0.299 366 H C -0.111 175.208 175.328 -0.015 0.000 1.090 366 H CA 1.401 57.489 56.048 0.066 0.000 1.332 366 H CB 0.485 30.262 29.762 0.026 0.000 1.386 366 H HN 0.603 nan 8.280 nan 0.000 0.516 367 N N 1.017 119.811 118.700 0.157 0.000 2.406 367 N HA 0.015 4.755 4.740 0.001 0.000 0.251 367 N C -1.964 173.523 175.510 -0.039 0.000 1.069 367 N CA -1.588 51.493 53.050 0.053 0.000 0.947 367 N CB 1.509 40.028 38.487 0.054 0.000 1.111 367 N HN 0.002 nan 8.380 nan 0.000 0.497 368 P HA -0.257 nan 4.420 nan 0.000 0.217 368 P C 1.285 178.465 177.300 -0.199 0.000 1.162 368 P CA 1.644 64.629 63.100 -0.192 0.000 0.901 368 P CB 0.108 31.605 31.700 -0.339 0.000 0.793 369 S N -1.785 113.732 115.700 -0.305 0.000 2.469 369 S HA -0.164 4.307 4.470 0.001 0.000 0.238 369 S C 1.859 176.435 174.600 -0.039 0.000 0.998 369 S CA 0.800 58.898 58.200 -0.171 0.000 0.957 369 S CB -0.922 62.196 63.200 -0.138 0.000 0.764 369 S HN 0.111 nan 8.310 nan 0.000 0.514 370 Q N 1.177 120.967 119.800 -0.017 0.000 2.245 370 Q HA 0.164 4.504 4.340 0.001 0.000 0.201 370 Q C 0.556 176.588 176.000 0.054 0.000 0.955 370 Q CA 0.603 56.424 55.803 0.031 0.000 0.870 370 Q CB -0.171 28.599 28.738 0.053 0.000 0.945 370 Q HN 0.661 nan 8.270 nan 0.000 0.461 371 R N 2.102 122.637 120.500 0.059 0.000 2.537 371 R HA 0.121 4.462 4.340 0.001 0.000 0.280 371 R C -2.010 174.338 176.300 0.079 0.000 1.058 371 R CA -1.225 54.926 56.100 0.084 0.000 1.057 371 R CB -0.220 30.144 30.300 0.105 0.000 0.973 371 R HN 0.069 nan 8.270 nan 0.000 0.438 372 P HA -0.043 nan 4.420 nan 0.000 0.272 372 P C -0.411 176.947 177.300 0.097 0.000 1.254 372 P CA 0.036 63.191 63.100 0.091 0.000 0.795 372 P CB 0.596 32.358 31.700 0.103 0.000 1.022 373 M N 0.606 120.265 119.600 0.097 0.000 2.291 373 M HA 0.167 4.648 4.480 0.001 0.000 0.324 373 M C 1.907 178.269 176.300 0.103 0.000 1.148 373 M CA -0.560 54.803 55.300 0.106 0.000 1.104 373 M CB 0.122 32.781 32.600 0.098 0.000 1.483 373 M HN 0.293 nan 8.290 nan 0.000 0.467 374 L N 0.766 122.050 121.223 0.102 0.000 2.081 374 L HA -0.232 4.109 4.340 0.001 0.000 0.212 374 L C 2.516 179.432 176.870 0.077 0.000 1.080 374 L CA 1.469 56.352 54.840 0.073 0.000 0.754 374 L CB -0.613 41.462 42.059 0.026 0.000 0.893 374 L HN 0.726 nan 8.230 nan 0.000 0.433 375 R N 0.475 121.024 120.500 0.082 0.000 2.105 375 R HA -0.197 4.143 4.340 0.001 0.000 0.239 375 R C 2.066 178.420 176.300 0.090 0.000 1.135 375 R CA 1.675 57.822 56.100 0.080 0.000 0.967 375 R CB -0.084 30.262 30.300 0.075 0.000 0.861 375 R HN 0.447 nan 8.270 nan 0.000 0.442 376 E N -0.382 119.876 120.200 0.097 0.000 2.150 376 E HA -0.139 4.212 4.350 0.001 0.000 0.193 376 E C 1.957 178.650 176.600 0.155 0.000 0.985 376 E CA 1.259 57.727 56.400 0.112 0.000 0.814 376 E CB 0.137 29.901 29.700 0.106 0.000 0.752 376 E HN 0.184 nan 8.360 nan 0.000 0.466 377 V N 1.403 121.401 119.914 0.140 0.000 2.379 377 V HA -0.213 3.908 4.120 0.001 0.000 0.245 377 V C 2.233 178.421 176.094 0.156 0.000 1.044 377 V CA 1.292 63.683 62.300 0.151 0.000 1.036 377 V CB -0.322 31.564 31.823 0.104 0.000 0.664 377 V HN 0.272 nan 8.190 nan 0.000 0.453 378 L N -0.274 121.021 121.223 0.119 0.000 2.191 378 L HA -0.138 4.202 4.340 0.001 0.000 0.212 378 L C 2.123 179.060 176.870 0.112 0.000 1.103 378 L CA 1.448 56.350 54.840 0.104 0.000 0.769 378 L CB -0.387 41.721 42.059 0.082 0.000 0.908 378 L HN 0.430 nan 8.230 nan 0.000 0.438 379 E N -2.170 118.105 120.200 0.124 0.000 2.481 379 E HA 0.007 4.357 4.350 0.001 0.000 0.198 379 E C 0.357 177.043 176.600 0.143 0.000 1.027 379 E CA -0.259 56.206 56.400 0.109 0.000 0.900 379 E CB 0.253 30.000 29.700 0.077 0.000 0.993 379 E HN 0.302 nan 8.360 nan 0.000 0.482 380 H N 1.791 120.917 119.070 0.093 0.000 2.928 380 H HA -0.004 4.554 4.556 0.003 0.000 0.338 380 H C -1.787 173.619 175.328 0.131 0.000 1.047 380 H CA -1.340 54.779 56.048 0.119 0.000 1.435 380 H CB 1.230 31.085 29.762 0.156 0.000 1.428 380 H HN -0.140 nan 8.280 nan 0.000 0.590 381 P HA -0.216 nan 4.420 nan 0.000 0.217 381 P C 1.421 178.927 177.300 0.343 0.000 1.162 381 P CA 1.818 65.008 63.100 0.151 0.000 0.901 381 P CB -0.255 31.452 31.700 0.012 0.000 0.793 382 W N -0.150 121.406 121.300 0.426 0.000 2.363 382 W HA -0.158 4.501 4.660 -0.000 0.000 0.296 382 W C 1.887 178.491 176.519 0.141 0.000 1.212 382 W CA 1.266 58.753 57.345 0.236 0.000 1.260 382 W CB -0.622 28.943 29.460 0.175 0.000 1.131 382 W HN -0.208 nan 8.180 nan 0.000 0.530 383 I N 0.634 121.365 120.570 0.268 0.000 2.133 383 I HA -0.273 3.898 4.170 0.001 0.000 0.238 383 I C 2.621 178.700 176.117 -0.063 0.000 1.074 383 I CA 2.343 63.648 61.300 0.009 0.000 1.342 383 I CB -1.893 36.194 38.000 0.145 0.000 1.053 383 I HN 0.123 nan 8.210 nan 0.000 0.404 384 T N -0.263 114.312 114.554 0.035 0.000 2.881 384 T HA -0.080 4.270 4.350 0.001 0.000 0.270 384 T C 1.963 176.636 174.700 -0.045 0.000 1.068 384 T CA 1.198 63.299 62.100 0.002 0.000 1.131 384 T CB -0.493 68.396 68.868 0.036 0.000 0.871 384 T HN 0.295 nan 8.240 nan 0.000 0.479 385 A N 2.610 125.394 122.820 -0.060 0.000 1.872 385 A HA 0.016 4.336 4.320 0.001 0.000 0.214 385 A C 2.220 179.703 177.584 -0.167 0.000 1.187 385 A CA 1.499 53.485 52.037 -0.085 0.000 0.614 385 A CB -0.608 18.365 19.000 -0.045 0.000 0.826 385 A HN 0.551 nan 8.150 nan 0.000 0.442 386 N N -0.481 118.025 118.700 -0.323 0.000 2.405 386 N HA 0.081 4.822 4.740 0.001 0.000 0.175 386 N C 0.655 175.987 175.510 -0.297 0.000 1.051 386 N CA 0.597 53.423 53.050 -0.373 0.000 0.899 386 N CB -0.018 38.065 38.487 -0.674 0.000 1.000 386 N HN 0.287 nan 8.380 nan 0.000 0.451 387 S N -0.114 115.433 115.700 -0.254 0.000 2.549 387 S HA 0.167 4.638 4.470 0.001 0.000 0.279 387 S C 1.167 175.698 174.600 -0.116 0.000 1.321 387 S CA -0.412 57.686 58.200 -0.170 0.000 1.054 387 S CB 0.434 63.569 63.200 -0.109 0.000 0.899 387 S HN 0.373 nan 8.310 nan 0.000 0.497 388 S N 2.772 118.412 115.700 -0.101 0.000 2.524 388 S HA 0.260 4.731 4.470 0.001 0.000 0.215 388 S C 0.198 174.770 174.600 -0.047 0.000 0.986 388 S CA -0.371 57.784 58.200 -0.075 0.000 0.911 388 S CB -0.016 63.134 63.200 -0.084 0.000 0.805 388 S HN 0.585 nan 8.310 nan 0.000 0.501 389 K N 3.160 123.539 120.400 -0.036 0.000 2.213 389 K HA 0.573 4.893 4.320 0.001 0.000 0.270 389 K C -3.203 173.395 176.600 -0.002 0.000 1.002 389 K CA -2.256 54.025 56.287 -0.011 0.000 0.868 389 K CB 0.733 33.240 32.500 0.011 0.000 1.093 389 K HN -0.037 nan 8.250 nan 0.000 0.454 390 P HA 0.069 nan 4.420 nan 0.000 0.271 390 P C -1.138 176.177 177.300 0.026 0.000 1.218 390 P CA -0.352 62.754 63.100 0.009 0.000 0.780 390 P CB 0.904 32.607 31.700 0.006 0.000 0.901 391 S N 1.444 117.163 115.700 0.032 0.000 2.523 391 S HA 0.234 4.704 4.470 0.001 0.000 0.275 391 S C -0.072 174.559 174.600 0.052 0.000 1.281 391 S CA -0.673 57.556 58.200 0.049 0.000 1.050 391 S CB 0.075 63.307 63.200 0.053 0.000 0.937 391 S HN 0.544 nan 8.310 nan 0.000 0.492 392 N N 2.225 120.966 118.700 0.068 0.000 2.664 392 N HA 0.217 4.958 4.740 0.001 0.000 0.257 392 N C -1.209 174.357 175.510 0.094 0.000 1.108 392 N CA -0.616 52.479 53.050 0.074 0.000 0.822 392 N CB 0.793 39.325 38.487 0.074 0.000 1.199 392 N HN 0.725 nan 8.380 nan 0.000 0.529 393 C N 3.508 122.857 119.300 0.081 0.000 2.629 393 C HA 0.221 4.681 4.460 0.001 0.000 0.410 393 C C 0.585 175.634 174.990 0.098 0.000 1.339 393 C CA 0.758 59.826 59.018 0.083 0.000 1.810 393 C CB -1.415 26.367 27.740 0.071 0.000 2.549 393 C HN 0.920 nan 8.230 nan 0.000 0.589 394 Q N 0.000 119.870 119.800 0.116 0.000 2.315 394 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 394 Q CA 0.000 55.888 55.803 0.141 0.000 1.022 394 Q CB 0.000 28.802 28.738 0.106 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481