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 2r6h_1_C DATA FIRST_RESID 124 DATA SEQUENCE NAVFGVKEWE CEVLSNKNVS TFIKEFVVKL PEGETXNFKS GSYAQIKIPK DATA SEQUENCE YNIRYADYDI QDRFRGDWDK XDAWSLTCKN EEETVRAYSX ANYPAEGNII DATA SEQUENCE TLNVRIATPP FDRAANKWKA GIKPGISSSY IFSLKPGDKV XXSGPYGDFH DATA SEQUENCE IQDTDAEXLY IGGGAGXAPL RAQILHLFRT LKTGRKVSYW YGARSKNEIF DATA SEQUENCE YEEDFREIER EFPNFKFHIA LSDPQPEDNW TGYVGFIHQV IYDNYLKDHD DATA SEQUENCE APEDIEYYXC GPGPXANAVK GXLENLGVPR NXLFFDDFG 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 124 N HA 0.000 nan 4.740 nan 0.000 0.220 124 N C 0.000 175.434 175.510 -0.127 0.000 1.280 124 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 124 N CB 0.000 38.421 38.487 -0.110 0.000 1.341 125 A N 0.486 123.174 122.820 -0.221 0.000 2.409 125 A HA 0.487 4.807 4.320 0.000 0.000 0.262 125 A C -0.202 177.150 177.584 -0.387 0.000 1.113 125 A CA -0.236 51.620 52.037 -0.302 0.000 0.790 125 A CB 0.040 18.804 19.000 -0.392 0.000 1.046 125 A HN 0.330 nan 8.150 nan 0.000 0.496 126 V N 4.117 123.890 119.914 -0.234 0.000 2.385 126 V HA 0.208 4.328 4.120 0.000 0.000 0.269 126 V C -0.246 175.761 176.094 -0.146 0.000 1.043 126 V CA -0.115 62.103 62.300 -0.138 0.000 0.906 126 V CB -0.071 31.742 31.823 -0.017 0.000 0.995 126 V HN 0.667 nan 8.190 nan 0.000 0.467 127 F N 2.825 122.781 119.950 0.010 0.000 2.459 127 F HA 0.496 5.023 4.527 0.000 0.000 0.346 127 F C 1.280 177.058 175.800 -0.035 0.000 1.128 127 F CA 0.073 58.069 58.000 -0.006 0.000 1.268 127 F CB 0.613 39.620 39.000 0.012 0.000 1.161 127 F HN 0.541 nan 8.300 nan 0.000 0.583 128 G N 1.613 110.536 108.800 0.205 0.000 2.432 128 G HA2 0.431 4.391 3.960 0.000 0.000 0.257 128 G HA3 0.431 4.391 3.960 0.000 0.000 0.257 128 G C -0.945 173.938 174.900 -0.029 0.000 1.238 128 G CA -0.580 44.552 45.100 0.053 0.000 0.838 128 G HN 0.478 nan 8.290 nan 0.000 0.547 129 V N 2.479 122.318 119.914 -0.125 0.000 2.530 129 V HA 0.294 4.414 4.120 0.000 0.000 0.282 129 V C 0.441 176.395 176.094 -0.233 0.000 1.048 129 V CA 0.002 62.157 62.300 -0.242 0.000 0.997 129 V CB 0.782 32.390 31.823 -0.359 0.000 0.987 129 V HN 0.751 nan 8.190 nan 0.000 0.477 130 K N 3.307 123.499 120.400 -0.347 0.000 2.349 130 K HA 0.719 5.039 4.320 0.000 0.000 0.243 130 K C -0.841 175.326 176.600 -0.720 0.000 1.058 130 K CA -0.921 55.018 56.287 -0.580 0.000 0.871 130 K CB 2.371 34.375 32.500 -0.827 0.000 1.337 130 K HN 0.626 nan 8.250 nan 0.000 0.469 131 E N 0.649 120.342 120.200 -0.845 0.000 2.314 131 E HA 0.339 4.689 4.350 0.000 0.000 0.272 131 E C -1.551 174.676 176.600 -0.622 0.000 0.884 131 E CA -0.684 55.407 56.400 -0.514 0.000 0.753 131 E CB 1.513 31.085 29.700 -0.212 0.000 1.213 131 E HN 0.359 nan 8.360 nan 0.000 0.432 132 W N 1.852 123.169 121.300 0.029 0.000 3.032 132 W HA 0.273 4.933 4.660 0.000 0.000 0.335 132 W C -0.280 176.257 176.519 0.030 0.000 1.154 132 W CA -0.588 56.769 57.345 0.020 0.000 1.204 132 W CB 1.639 31.104 29.460 0.007 0.000 1.416 132 W HN 0.538 nan 8.180 nan 0.000 0.521 133 E N 1.660 122.013 120.200 0.256 0.000 2.223 133 E HA 0.361 4.711 4.350 0.000 0.000 0.282 133 E C -0.884 175.808 176.600 0.152 0.000 1.046 133 E CA 0.295 56.796 56.400 0.168 0.000 0.857 133 E CB 0.745 30.515 29.700 0.117 0.000 1.055 133 E HN 0.302 nan 8.360 nan 0.000 0.409 134 C N 3.781 123.153 119.300 0.120 0.000 2.667 134 C HA 0.430 4.890 4.460 0.000 0.000 0.323 134 C C -0.169 174.835 174.990 0.023 0.000 1.214 134 C CA -0.687 58.364 59.018 0.055 0.000 1.721 134 C CB 1.593 29.361 27.740 0.046 0.000 2.275 134 C HN 0.776 nan 8.230 nan 0.000 0.491 135 E N 0.695 120.877 120.200 -0.030 0.000 2.179 135 E HA 0.416 4.766 4.350 0.000 0.000 0.275 135 E C -1.087 175.454 176.600 -0.099 0.000 0.945 135 E CA -0.307 56.070 56.400 -0.040 0.000 0.792 135 E CB 1.469 31.145 29.700 -0.040 0.000 1.125 135 E HN 0.504 nan 8.360 nan 0.000 0.397 136 V N 6.620 126.488 119.914 -0.077 0.000 2.400 136 V HA -0.077 4.043 4.120 0.000 0.000 0.263 136 V C 1.459 177.479 176.094 -0.123 0.000 1.026 136 V CA 0.411 62.632 62.300 -0.132 0.000 1.077 136 V CB 0.009 31.828 31.823 -0.008 0.000 1.054 136 V HN 0.802 nan 8.190 nan 0.000 0.477 137 L N 3.010 124.128 121.223 -0.174 0.000 2.071 137 L HA 0.123 4.463 4.340 0.000 0.000 0.201 137 L C 1.179 177.984 176.870 -0.108 0.000 1.076 137 L CA 1.441 56.205 54.840 -0.126 0.000 0.755 137 L CB 0.142 42.122 42.059 -0.132 0.000 0.915 137 L HN 0.684 nan 8.230 nan 0.000 0.445 138 S N -0.511 115.109 115.700 -0.133 0.000 2.547 138 S HA 0.378 4.848 4.470 0.000 0.000 0.281 138 S C -0.685 173.864 174.600 -0.086 0.000 1.118 138 S CA -0.543 57.599 58.200 -0.097 0.000 0.947 138 S CB 1.233 64.384 63.200 -0.081 0.000 1.053 138 S HN 0.213 nan 8.310 nan 0.000 0.482 139 N N 3.131 121.790 118.700 -0.068 0.000 2.733 139 N HA 0.348 5.088 4.740 0.000 0.000 0.271 139 N C -1.345 174.064 175.510 -0.169 0.000 1.720 139 N CA -0.196 52.810 53.050 -0.073 0.000 0.803 139 N CB 0.524 38.989 38.487 -0.035 0.000 1.208 139 N HN 0.537 nan 8.380 nan 0.000 0.498 140 K N 0.347 120.649 120.400 -0.164 0.000 2.156 140 K HA 0.421 4.741 4.320 0.000 0.000 0.250 140 K C -0.436 176.005 176.600 -0.265 0.000 0.955 140 K CA -0.773 55.407 56.287 -0.178 0.000 0.855 140 K CB 1.007 33.445 32.500 -0.103 0.000 1.101 140 K HN 0.219 nan 8.250 nan 0.000 0.434 141 N N 0.669 119.203 118.700 -0.276 0.000 2.483 141 N HA -0.013 4.727 4.740 0.000 0.000 0.264 141 N C 0.200 175.440 175.510 -0.449 0.000 1.197 141 N CA 0.035 52.832 53.050 -0.422 0.000 0.927 141 N CB 1.180 39.409 38.487 -0.429 0.000 1.065 141 N HN 0.244 nan 8.380 nan 0.000 0.461 142 V N 0.730 120.262 119.914 -0.637 0.000 3.455 142 V HA 0.177 4.297 4.120 0.000 0.000 0.250 142 V C 0.388 176.047 176.094 -0.726 0.000 1.230 142 V CA 0.844 62.757 62.300 -0.645 0.000 1.105 142 V CB 0.050 31.335 31.823 -0.897 0.000 0.850 142 V HN 0.819 nan 8.190 nan 0.000 0.461 143 S N -1.788 113.391 115.700 -0.867 0.000 2.806 143 S HA 0.255 4.725 4.470 0.000 0.000 0.306 143 S C 1.137 175.154 174.600 -0.971 0.000 1.167 143 S CA 0.417 58.203 58.200 -0.691 0.000 0.847 143 S CB 1.235 64.373 63.200 -0.104 0.000 1.216 143 S HN 0.303 nan 8.310 nan 0.000 0.532 144 T N -0.738 113.562 114.554 -0.423 0.000 2.803 144 T HA 0.005 4.355 4.350 0.000 0.000 0.269 144 T C 0.615 175.220 174.700 -0.159 0.000 1.052 144 T CA 1.388 63.343 62.100 -0.243 0.000 1.136 144 T CB -0.596 68.061 68.868 -0.353 0.000 0.864 144 T HN 0.520 nan 8.240 nan 0.000 0.467 145 F N 0.474 120.507 119.950 0.138 0.000 2.798 145 F HA 0.523 5.050 4.527 0.000 0.000 0.328 145 F C 0.035 175.975 175.800 0.232 0.000 1.098 145 F CA -2.213 55.909 58.000 0.202 0.000 1.172 145 F CB 0.432 39.462 39.000 0.051 0.000 1.072 145 F HN 0.174 nan 8.300 nan 0.000 0.555 146 I N -1.084 119.625 120.570 0.231 0.000 2.498 146 I HA 0.527 4.697 4.170 0.000 0.000 0.290 146 I C -0.864 175.158 176.117 -0.158 0.000 1.032 146 I CA -0.781 60.606 61.300 0.145 0.000 1.073 146 I CB 1.785 39.850 38.000 0.108 0.000 1.251 146 I HN -0.145 nan 8.210 nan 0.000 0.426 147 K N 4.553 124.847 120.400 -0.177 0.000 2.138 147 K HA 0.353 4.673 4.320 0.000 0.000 0.263 147 K C -0.661 175.799 176.600 -0.233 0.000 0.965 147 K CA -0.638 55.418 56.287 -0.385 0.000 0.868 147 K CB 1.378 33.467 32.500 -0.685 0.000 1.083 147 K HN 0.676 nan 8.250 nan 0.000 0.443 148 E N 3.322 123.379 120.200 -0.238 0.000 2.052 148 E HA 0.043 4.393 4.350 0.000 0.000 0.283 148 E C -1.404 175.188 176.600 -0.013 0.000 1.071 148 E CA -0.352 55.995 56.400 -0.089 0.000 0.851 148 E CB 0.323 29.969 29.700 -0.090 0.000 1.066 148 E HN 0.293 nan 8.360 nan 0.000 0.396 149 F N 6.321 126.188 119.950 -0.137 0.000 2.334 149 F HA 0.300 4.827 4.527 0.000 0.000 0.367 149 F C -1.229 174.514 175.800 -0.095 0.000 1.115 149 F CA -0.829 57.077 58.000 -0.156 0.000 1.116 149 F CB 0.542 39.427 39.000 -0.191 0.000 1.230 149 F HN 0.074 nan 8.300 nan 0.000 0.484 150 V N 6.273 125.935 119.914 -0.420 0.000 2.483 150 V HA 0.681 4.801 4.120 0.000 0.000 0.295 150 V C -0.493 175.292 176.094 -0.516 0.000 1.035 150 V CA -0.915 61.153 62.300 -0.387 0.000 0.896 150 V CB 1.435 33.143 31.823 -0.192 0.000 0.986 150 V HN 0.508 nan 8.190 nan 0.000 0.447 151 V N 3.651 123.321 119.914 -0.407 0.000 2.686 151 V HA 0.466 4.586 4.120 0.000 0.000 0.306 151 V C -0.216 175.747 176.094 -0.219 0.000 1.065 151 V CA -0.944 61.146 62.300 -0.349 0.000 0.894 151 V CB 2.156 33.754 31.823 -0.377 0.000 1.004 151 V HN 0.750 nan 8.190 nan 0.000 0.424 152 K N 2.908 123.205 120.400 -0.172 0.000 2.143 152 K HA 0.566 4.886 4.320 0.000 0.000 0.272 152 K C -0.665 175.840 176.600 -0.158 0.000 1.001 152 K CA -0.546 55.652 56.287 -0.149 0.000 0.915 152 K CB 1.716 34.149 32.500 -0.111 0.000 1.047 152 K HN 0.356 nan 8.250 nan 0.000 0.458 153 L N 4.082 125.172 121.223 -0.221 0.000 2.454 153 L HA 0.358 4.698 4.340 0.000 0.000 0.256 153 L C -1.932 174.832 176.870 -0.176 0.000 1.136 153 L CA -1.813 52.851 54.840 -0.294 0.000 0.804 153 L CB -0.117 41.578 42.059 -0.607 0.000 1.181 153 L HN 0.499 nan 8.230 nan 0.000 0.469 154 P HA -0.011 nan 4.420 nan 0.000 0.271 154 P C -0.796 176.467 177.300 -0.062 0.000 1.238 154 P CA -0.334 62.748 63.100 -0.030 0.000 0.794 154 P CB 0.300 32.039 31.700 0.064 0.000 0.959 155 E N 0.554 120.735 120.200 -0.032 0.000 2.344 155 E HA 0.231 4.581 4.350 0.000 0.000 0.270 155 E C 0.963 177.546 176.600 -0.028 0.000 1.021 155 E CA 0.622 56.999 56.400 -0.038 0.000 0.887 155 E CB -0.451 29.234 29.700 -0.024 0.000 0.997 155 E HN 0.734 nan 8.360 nan 0.000 0.429 156 G N 4.000 112.774 108.800 -0.044 0.000 2.241 156 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 156 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 156 G C 0.113 174.993 174.900 -0.032 0.000 0.998 156 G CA 0.142 45.224 45.100 -0.030 0.000 0.621 156 G HN 0.570 nan 8.290 nan 0.000 0.519 157 E N 0.886 121.052 120.200 -0.057 0.000 2.349 157 E HA 0.678 5.028 4.350 0.000 0.000 0.265 157 E C 0.221 176.691 176.600 -0.216 0.000 1.064 157 E CA 0.427 56.783 56.400 -0.074 0.000 0.886 157 E CB 1.474 31.124 29.700 -0.083 0.000 1.036 157 E HN 0.281 nan 8.360 nan 0.000 0.413 161 F N -0.908 118.733 119.950 -0.515 0.000 2.678 161 F HA 0.635 5.162 4.527 0.000 0.000 0.308 161 F C -1.126 174.653 175.800 -0.036 0.000 1.118 161 F CA -1.016 56.886 58.000 -0.163 0.000 0.959 161 F CB 1.352 40.322 39.000 -0.049 0.000 1.305 161 F HN -0.145 nan 8.300 nan 0.000 0.443 162 K N 2.030 122.525 120.400 0.158 0.000 2.172 162 K HA 0.363 4.683 4.320 0.000 0.000 0.276 162 K C -0.439 176.231 176.600 0.117 0.000 1.013 162 K CA -0.586 55.627 56.287 -0.125 0.000 0.913 162 K CB 1.755 33.944 32.500 -0.519 0.000 1.055 162 K HN 0.828 nan 8.250 nan 0.000 0.461 163 S N 0.609 116.271 115.700 -0.064 0.000 2.593 163 S HA 0.153 4.623 4.470 0.000 0.000 0.300 163 S C 1.325 176.132 174.600 0.345 0.000 1.267 163 S CA 0.761 59.070 58.200 0.181 0.000 1.065 163 S CB 0.184 63.402 63.200 0.030 0.000 0.807 163 S HN 0.915 nan 8.310 nan 0.000 0.499 164 G N 2.240 111.313 108.800 0.455 0.000 2.213 164 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 164 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 164 G C 0.262 175.499 174.900 0.561 0.000 0.992 164 G CA 0.034 45.477 45.100 0.571 0.000 0.632 164 G HN 0.721 nan 8.290 nan 0.000 0.511 165 S N -0.032 115.972 115.700 0.506 0.000 2.624 165 S HA 0.686 5.156 4.470 0.000 0.000 0.263 165 S C 0.006 174.814 174.600 0.346 0.000 1.287 165 S CA 0.266 58.704 58.200 0.396 0.000 0.990 165 S CB 0.543 63.971 63.200 0.381 0.000 0.950 165 S HN 0.964 nan 8.310 nan 0.000 0.561 166 Y N -1.172 119.266 120.300 0.231 0.000 2.686 166 Y HA 0.906 5.456 4.550 0.000 0.000 0.330 166 Y C -0.361 175.672 175.900 0.221 0.000 1.082 166 Y CA -1.467 56.738 58.100 0.175 0.000 1.158 166 Y CB 0.499 39.032 38.460 0.122 0.000 1.333 166 Y HN 0.651 nan 8.280 nan 0.000 0.519 167 A N 0.526 123.606 122.820 0.433 0.000 2.437 167 A HA 0.731 5.051 4.320 0.000 0.000 0.292 167 A C -1.503 176.347 177.584 0.444 0.000 1.173 167 A CA -1.158 51.114 52.037 0.392 0.000 0.785 167 A CB 1.767 20.918 19.000 0.252 0.000 1.351 167 A HN 0.790 nan 8.150 nan 0.000 0.431 168 Q N 0.724 120.746 119.800 0.371 0.000 2.310 168 Q HA 0.433 4.773 4.340 0.000 0.000 0.270 168 Q C -1.221 174.929 176.000 0.250 0.000 1.025 168 Q CA -0.604 55.347 55.803 0.246 0.000 0.772 168 Q CB 2.028 30.813 28.738 0.078 0.000 1.253 168 Q HN 0.581 nan 8.270 nan 0.000 0.450 169 I N 2.315 123.048 120.570 0.272 0.000 2.396 169 I HA 0.235 4.405 4.170 0.000 0.000 0.292 169 I C 0.302 176.530 176.117 0.185 0.000 0.999 169 I CA -0.347 61.105 61.300 0.254 0.000 1.310 169 I CB 0.977 39.151 38.000 0.291 0.000 1.404 169 I HN 0.412 nan 8.210 nan 0.000 0.496 170 K N 5.978 126.471 120.400 0.155 0.000 2.285 170 K HA 0.390 4.710 4.320 0.000 0.000 0.286 170 K C -0.596 176.034 176.600 0.049 0.000 1.072 170 K CA -0.574 55.768 56.287 0.091 0.000 0.913 170 K CB 1.138 33.683 32.500 0.076 0.000 1.067 170 K HN 0.347 nan 8.250 nan 0.000 0.479 171 I N 6.850 127.415 120.570 -0.008 0.000 2.297 171 I HA 0.189 4.359 4.170 0.000 0.000 0.291 171 I C -1.763 174.236 176.117 -0.196 0.000 1.033 171 I CA -2.798 58.407 61.300 -0.160 0.000 1.253 171 I CB 0.369 38.353 38.000 -0.027 0.000 1.396 171 I HN 0.368 nan 8.210 nan 0.000 0.476 172 P HA 0.197 nan 4.420 nan 0.000 0.279 172 P C -0.636 176.596 177.300 -0.112 0.000 1.282 172 P CA -0.660 62.342 63.100 -0.163 0.000 0.788 172 P CB 0.689 32.310 31.700 -0.130 0.000 1.139 173 K N 0.407 120.757 120.400 -0.083 0.000 2.237 173 K HA 0.406 4.726 4.320 0.000 0.000 0.270 173 K C -0.435 176.155 176.600 -0.016 0.000 1.015 173 K CA -0.210 55.993 56.287 -0.141 0.000 0.949 173 K CB 0.082 32.513 32.500 -0.115 0.000 0.976 173 K HN 0.663 nan 8.250 nan 0.000 0.472 174 Y N -2.188 118.106 120.300 -0.009 0.000 2.741 174 Y HA 0.423 4.973 4.550 0.000 0.000 0.339 174 Y C -1.754 174.188 175.900 0.070 0.000 1.226 174 Y CA -1.426 56.706 58.100 0.054 0.000 1.072 174 Y CB 1.456 39.990 38.460 0.123 0.000 1.331 174 Y HN 0.617 nan 8.280 nan 0.000 0.453 175 N N 1.848 120.814 118.700 0.443 0.000 2.581 175 N HA 0.417 5.157 4.740 0.000 0.000 0.279 175 N C -1.925 173.767 175.510 0.302 0.000 1.124 175 N CA -0.273 52.968 53.050 0.318 0.000 0.833 175 N CB 1.491 40.067 38.487 0.148 0.000 1.338 175 N HN 0.809 nan 8.380 nan 0.000 0.533 176 I N -0.444 120.330 120.570 0.341 0.000 2.797 176 I HA 0.675 4.845 4.170 0.000 0.000 0.307 176 I C -0.374 175.830 176.117 0.146 0.000 1.033 176 I CA -0.776 60.641 61.300 0.195 0.000 1.071 176 I CB 1.661 39.739 38.000 0.131 0.000 1.255 176 I HN 0.118 nan 8.210 nan 0.000 0.445 177 R N 3.058 123.598 120.500 0.067 0.000 2.437 177 R HA 0.387 4.727 4.340 0.000 0.000 0.310 177 R C -0.248 175.992 176.300 -0.100 0.000 0.955 177 R CA -0.565 55.564 56.100 0.048 0.000 0.851 177 R CB 1.271 31.605 30.300 0.056 0.000 1.161 177 R HN 0.751 nan 8.270 nan 0.000 0.446 178 Y N 1.250 121.335 120.300 -0.358 0.000 2.315 178 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 178 Y C 2.286 178.079 175.900 -0.178 0.000 1.154 178 Y CA 1.068 58.780 58.100 -0.648 0.000 1.229 178 Y CB 0.190 38.522 38.460 -0.214 0.000 0.980 178 Y HN 0.772 nan 8.280 nan 0.000 0.540 179 A N -0.526 122.426 122.820 0.219 0.000 2.225 179 A HA -0.160 4.160 4.320 0.000 0.000 0.215 179 A C 1.097 178.790 177.584 0.183 0.000 1.164 179 A CA 1.749 53.973 52.037 0.311 0.000 0.710 179 A CB -0.315 18.797 19.000 0.187 0.000 0.780 179 A HN 0.333 nan 8.150 nan 0.000 0.473 180 D N -2.032 118.413 120.400 0.076 0.000 2.431 180 D HA 0.162 4.802 4.640 0.000 0.000 0.213 180 D C -0.578 175.824 176.300 0.170 0.000 1.130 180 D CA -0.138 53.910 54.000 0.081 0.000 0.834 180 D CB 0.050 40.877 40.800 0.045 0.000 0.985 180 D HN 0.320 nan 8.370 nan 0.000 0.504 181 Y N 1.333 121.698 120.300 0.108 0.000 2.336 181 Y HA 0.211 4.761 4.550 0.000 0.000 0.331 181 Y C 0.936 176.833 175.900 -0.006 0.000 1.211 181 Y CA -0.981 57.111 58.100 -0.012 0.000 1.346 181 Y CB 0.410 38.803 38.460 -0.110 0.000 1.271 181 Y HN -0.216 nan 8.280 nan 0.000 0.538 182 D N 3.140 123.575 120.400 0.057 0.000 2.359 182 D HA 0.315 4.955 4.640 0.000 0.000 0.230 182 D C -0.976 175.270 176.300 -0.091 0.000 1.118 182 D CA -0.097 53.895 54.000 -0.012 0.000 0.844 182 D CB 0.104 40.873 40.800 -0.051 0.000 1.059 182 D HN 0.209 nan 8.370 nan 0.000 0.493 183 I N 2.677 123.227 120.570 -0.033 0.000 2.545 183 I HA 0.210 4.380 4.170 0.000 0.000 0.292 183 I C 0.257 176.394 176.117 0.034 0.000 1.040 183 I CA -0.848 60.407 61.300 -0.076 0.000 1.068 183 I CB 1.790 39.640 38.000 -0.249 0.000 1.251 183 I HN 0.256 nan 8.210 nan 0.000 0.424 184 Q N 2.251 122.113 119.800 0.103 0.000 2.394 184 Q HA 0.039 4.379 4.340 0.000 0.000 0.248 184 Q C 0.784 176.788 176.000 0.006 0.000 0.992 184 Q CA -0.016 55.823 55.803 0.059 0.000 0.888 184 Q CB 0.964 29.741 28.738 0.065 0.000 1.257 184 Q HN 0.558 nan 8.270 nan 0.000 0.462 185 D N 1.547 121.921 120.400 -0.043 0.000 2.116 185 D HA -0.265 4.375 4.640 0.000 0.000 0.193 185 D C 1.643 177.889 176.300 -0.090 0.000 0.998 185 D CA 1.865 55.842 54.000 -0.038 0.000 0.836 185 D CB 0.150 40.922 40.800 -0.047 0.000 0.951 185 D HN 0.639 nan 8.370 nan 0.000 0.449 186 R N -0.715 119.630 120.500 -0.259 0.000 2.193 186 R HA -0.114 4.226 4.340 0.000 0.000 0.229 186 R C 1.371 177.430 176.300 -0.402 0.000 1.110 186 R CA 1.196 57.066 56.100 -0.383 0.000 0.988 186 R CB -0.620 29.341 30.300 -0.564 0.000 0.871 186 R HN 0.244 nan 8.270 nan 0.000 0.458 187 F N 0.491 120.452 119.950 0.020 0.000 2.714 187 F HA 0.364 4.891 4.527 0.000 0.000 0.294 187 F C 2.160 178.033 175.800 0.121 0.000 1.120 187 F CA -0.292 57.730 58.000 0.037 0.000 1.398 187 F CB -0.121 38.876 39.000 -0.005 0.000 1.120 187 F HN -0.173 nan 8.300 nan 0.000 0.589 188 R N 0.575 121.219 120.500 0.240 0.000 2.241 188 R HA -0.082 4.258 4.340 0.000 0.000 0.224 188 R C 2.455 179.015 176.300 0.434 0.000 1.101 188 R CA 0.827 57.141 56.100 0.356 0.000 0.995 188 R CB -0.832 29.664 30.300 0.327 0.000 0.870 188 R HN 0.424 nan 8.270 nan 0.000 0.463 189 G N 1.517 110.487 108.800 0.283 0.000 2.553 189 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 189 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 189 G C 0.889 175.943 174.900 0.256 0.000 1.195 189 G CA 1.255 46.490 45.100 0.225 0.000 0.779 189 G HN 0.308 nan 8.290 nan 0.000 0.577 190 D N -0.402 120.138 120.400 0.233 0.000 2.323 190 D HA -0.019 4.621 4.640 0.000 0.000 0.209 190 D C 2.033 178.447 176.300 0.190 0.000 0.973 190 D CA 0.275 54.354 54.000 0.131 0.000 0.874 190 D CB -0.180 40.597 40.800 -0.038 0.000 0.930 190 D HN 0.535 nan 8.370 nan 0.000 0.521 191 W N 1.988 123.364 121.300 0.126 0.000 2.381 191 W HA -0.066 4.594 4.660 0.000 0.000 0.301 191 W C 1.969 178.609 176.519 0.203 0.000 1.205 191 W CA 0.448 57.815 57.345 0.038 0.000 1.285 191 W CB -0.420 28.831 29.460 -0.349 0.000 1.133 191 W HN -0.122 nan 8.180 nan 0.000 0.521 192 D N 0.307 121.117 120.400 0.683 0.000 2.092 192 D HA -0.107 4.533 4.640 0.000 0.000 0.193 192 D C 1.060 177.573 176.300 0.355 0.000 0.994 192 D CA 1.274 55.632 54.000 0.596 0.000 0.828 192 D CB -0.550 40.502 40.800 0.420 0.000 0.963 192 D HN 0.086 nan 8.370 nan 0.000 0.450 196 A N -0.356 122.764 122.820 0.501 0.000 1.969 196 A HA -0.044 4.276 4.320 0.000 0.000 0.218 196 A C 1.789 179.557 177.584 0.307 0.000 1.169 196 A CA 1.137 53.391 52.037 0.361 0.000 0.635 196 A CB -0.906 18.159 19.000 0.108 0.000 0.810 196 A HN 0.504 nan 8.150 nan 0.000 0.445 197 W N 0.458 122.067 121.300 0.516 0.000 2.331 197 W HA -0.158 4.502 4.660 0.000 0.000 0.291 197 W C 2.354 179.005 176.519 0.220 0.000 1.214 197 W CA 1.111 58.679 57.345 0.371 0.000 1.228 197 W CB -0.403 29.231 29.460 0.290 0.000 1.135 197 W HN 0.243 nan 8.180 nan 0.000 0.537 198 S N 0.202 116.138 115.700 0.393 0.000 2.561 198 S HA 0.075 4.545 4.470 0.000 0.000 0.225 198 S C 0.849 175.486 174.600 0.061 0.000 0.977 198 S CA 0.139 58.475 58.200 0.227 0.000 0.926 198 S CB -0.348 62.988 63.200 0.227 0.000 0.769 198 S HN 0.008 nan 8.310 nan 0.000 0.533 199 L N 2.497 123.653 121.223 -0.112 0.000 2.461 199 L HA 0.226 4.566 4.340 0.000 0.000 0.272 199 L C 0.778 177.458 176.870 -0.316 0.000 1.197 199 L CA -0.127 54.434 54.840 -0.465 0.000 0.836 199 L CB 0.445 41.772 42.059 -1.220 0.000 1.105 199 L HN 0.172 nan 8.230 nan 0.000 0.477 200 T N -0.782 113.631 114.554 -0.235 0.000 2.906 200 T HA 0.553 4.903 4.350 0.000 0.000 0.295 200 T C -0.940 173.753 174.700 -0.013 0.000 1.061 200 T CA -0.797 61.278 62.100 -0.043 0.000 1.000 200 T CB 1.854 70.727 68.868 0.008 0.000 1.103 200 T HN 0.636 nan 8.240 nan 0.000 0.486 201 C N 2.021 121.406 119.300 0.142 0.000 2.551 201 C HA 0.776 5.236 4.460 0.000 0.000 0.332 201 C C -0.853 174.279 174.990 0.237 0.000 1.139 201 C CA -0.605 58.526 59.018 0.190 0.000 1.328 201 C CB 0.679 28.607 27.740 0.314 0.000 1.903 201 C HN 1.166 nan 8.230 nan 0.000 0.459 202 K N 3.722 124.154 120.400 0.054 0.000 2.292 202 K HA 0.533 4.853 4.320 0.000 0.000 0.257 202 K C -0.915 175.502 176.600 -0.305 0.000 0.940 202 K CA -0.267 55.968 56.287 -0.087 0.000 0.811 202 K CB 0.942 33.410 32.500 -0.053 0.000 1.120 202 K HN 0.713 nan 8.250 nan 0.000 0.428 203 N N 2.625 120.917 118.700 -0.679 0.000 2.442 203 N HA 0.120 4.860 4.740 0.000 0.000 0.274 203 N C -0.644 174.642 175.510 -0.373 0.000 1.002 203 N CA -0.474 52.217 53.050 -0.599 0.000 0.910 203 N CB 1.455 39.381 38.487 -0.934 0.000 1.244 203 N HN 0.574 nan 8.380 nan 0.000 0.492 204 E N 1.487 121.559 120.200 -0.213 0.000 2.452 204 E HA 0.088 4.438 4.350 0.000 0.000 0.197 204 E C -0.460 176.075 176.600 -0.108 0.000 1.022 204 E CA 0.156 56.473 56.400 -0.138 0.000 0.890 204 E CB 0.057 29.701 29.700 -0.094 0.000 0.918 204 E HN 0.762 nan 8.360 nan 0.000 0.496 205 E N 1.006 121.139 120.200 -0.111 0.000 2.266 205 E HA 0.332 4.682 4.350 0.000 0.000 0.268 205 E C -0.841 175.708 176.600 -0.085 0.000 0.879 205 E CA -0.983 55.368 56.400 -0.081 0.000 0.762 205 E CB 1.411 31.076 29.700 -0.058 0.000 1.199 205 E HN -0.031 nan 8.360 nan 0.000 0.422 206 E N 1.171 121.332 120.200 -0.066 0.000 2.410 206 E HA 0.298 4.648 4.350 0.000 0.000 0.255 206 E C -0.131 176.445 176.600 -0.041 0.000 1.194 206 E CA -0.136 56.229 56.400 -0.058 0.000 0.955 206 E CB 1.028 30.703 29.700 -0.042 0.000 0.988 206 E HN 0.568 nan 8.360 nan 0.000 0.461 207 T N -0.950 113.586 114.554 -0.029 0.000 2.661 207 T HA 0.428 4.778 4.350 0.000 0.000 0.305 207 T C -1.966 172.737 174.700 0.005 0.000 1.441 207 T CA -0.659 61.433 62.100 -0.014 0.000 0.999 207 T CB 1.478 70.338 68.868 -0.013 0.000 1.650 207 T HN 0.172 nan 8.240 nan 0.000 0.489 208 V N 1.452 121.370 119.914 0.007 0.000 2.808 208 V HA 0.871 4.991 4.120 0.000 0.000 0.308 208 V C -0.900 175.197 176.094 0.005 0.000 1.099 208 V CA -0.698 61.615 62.300 0.022 0.000 0.920 208 V CB 2.170 33.998 31.823 0.008 0.000 1.014 208 V HN 0.936 nan 8.190 nan 0.000 0.425 209 R N 2.854 123.380 120.500 0.043 0.000 2.725 209 R HA 0.866 5.206 4.340 0.000 0.000 0.277 209 R C -0.783 175.458 176.300 -0.098 0.000 0.987 209 R CA 0.046 56.119 56.100 -0.045 0.000 0.901 209 R CB 2.067 32.386 30.300 0.032 0.000 1.207 209 R HN 0.924 nan 8.270 nan 0.000 0.463 210 A N 2.806 125.383 122.820 -0.405 0.000 2.306 210 A HA 0.697 5.017 4.320 0.000 0.000 0.314 210 A C -1.424 175.671 177.584 -0.814 0.000 1.164 210 A CA -0.153 51.630 52.037 -0.423 0.000 0.822 210 A CB 0.369 18.945 19.000 -0.707 0.000 1.130 210 A HN 0.608 nan 8.150 nan 0.000 0.496 211 Y N 0.175 120.453 120.300 -0.036 0.000 2.544 211 Y HA 0.475 5.025 4.550 0.000 0.000 0.342 211 Y C 0.572 176.537 175.900 0.108 0.000 1.062 211 Y CA -0.414 57.661 58.100 -0.041 0.000 1.023 211 Y CB 2.286 40.771 38.460 0.041 0.000 1.308 211 Y HN 0.677 nan 8.280 nan 0.000 0.457 215 N N 0.070 118.854 118.700 0.141 0.000 2.459 215 N HA 0.597 5.337 4.740 0.000 0.000 0.288 215 N C -0.122 175.619 175.510 0.385 0.000 1.186 215 N CA -0.513 52.637 53.050 0.166 0.000 0.917 215 N CB 0.651 39.236 38.487 0.163 0.000 1.219 215 N HN 0.418 nan 8.380 nan 0.000 0.525 216 Y N -0.835 119.518 120.300 0.088 0.000 2.299 216 Y HA 0.401 4.951 4.550 0.000 0.000 0.335 216 Y C -1.718 174.158 175.900 -0.039 0.000 1.287 216 Y CA -1.957 56.174 58.100 0.052 0.000 1.424 216 Y CB 0.235 38.706 38.460 0.018 0.000 1.326 216 Y HN 0.453 nan 8.280 nan 0.000 0.567 217 P HA -0.069 nan 4.420 nan 0.000 0.230 217 P C 1.171 178.105 177.300 -0.610 0.000 1.158 217 P CA 1.736 64.256 63.100 -0.968 0.000 0.769 217 P CB 0.010 31.024 31.700 -1.145 0.000 0.807 218 A N -0.224 122.118 122.820 -0.797 0.000 1.972 218 A HA -0.157 4.163 4.320 0.000 0.000 0.219 218 A C 1.415 178.717 177.584 -0.469 0.000 1.169 218 A CA 1.189 52.773 52.037 -0.755 0.000 0.635 218 A CB -0.829 17.412 19.000 -1.265 0.000 0.810 218 A HN 0.091 nan 8.150 nan 0.000 0.446 219 E N 0.034 120.017 120.200 -0.361 0.000 2.014 219 E HA 0.487 4.837 4.350 0.000 0.000 0.275 219 E C 0.675 177.266 176.600 -0.014 0.000 0.997 219 E CA 0.098 56.445 56.400 -0.088 0.000 0.804 219 E CB 0.525 30.272 29.700 0.078 0.000 1.090 219 E HN 0.139 nan 8.360 nan 0.000 0.401 220 G N 3.924 112.685 108.800 -0.065 0.000 3.044 220 G HA2 -0.094 3.866 3.960 0.000 0.000 0.223 220 G HA3 -0.094 3.866 3.960 0.000 0.000 0.223 220 G C 1.044 175.868 174.900 -0.128 0.000 1.123 220 G CA -0.153 44.926 45.100 -0.034 0.000 0.765 220 G HN 0.557 nan 8.290 nan 0.000 0.546 221 N N 0.139 118.758 118.700 -0.136 0.000 2.388 221 N HA 0.090 4.830 4.740 0.000 0.000 0.176 221 N C -0.149 175.258 175.510 -0.171 0.000 1.062 221 N CA 0.075 53.013 53.050 -0.188 0.000 0.895 221 N CB 0.333 38.731 38.487 -0.149 0.000 1.018 221 N HN -0.007 nan 8.380 nan 0.000 0.456 222 I N 3.288 123.790 120.570 -0.113 0.000 2.460 222 I HA 0.288 4.458 4.170 0.000 0.000 0.277 222 I C -0.543 175.524 176.117 -0.084 0.000 1.057 222 I CA -0.601 60.637 61.300 -0.104 0.000 1.179 222 I CB 0.851 38.809 38.000 -0.071 0.000 1.329 222 I HN -0.058 nan 8.210 nan 0.000 0.478 223 I N 5.101 125.592 120.570 -0.131 0.000 2.471 223 I HA 0.143 4.313 4.170 0.000 0.000 0.286 223 I C 0.849 176.903 176.117 -0.106 0.000 1.079 223 I CA 0.214 61.441 61.300 -0.121 0.000 1.398 223 I CB 0.488 38.393 38.000 -0.158 0.000 1.403 223 I HN 0.388 nan 8.210 nan 0.000 0.530 224 T N 7.806 122.336 114.554 -0.040 0.000 2.779 224 T HA 0.702 5.052 4.350 0.000 0.000 0.280 224 T C 0.114 174.853 174.700 0.064 0.000 0.987 224 T CA -0.521 61.576 62.100 -0.004 0.000 0.966 224 T CB 1.309 70.200 68.868 0.037 0.000 0.933 224 T HN 0.260 nan 8.240 nan 0.000 0.442 225 L N 3.071 124.350 121.223 0.093 0.000 2.323 225 L HA 0.588 4.928 4.340 0.000 0.000 0.265 225 L C 0.023 177.023 176.870 0.216 0.000 1.012 225 L CA -1.080 53.872 54.840 0.187 0.000 0.820 225 L CB 1.845 44.035 42.059 0.219 0.000 1.334 225 L HN 0.580 nan 8.230 nan 0.000 0.427 226 N N 0.537 119.396 118.700 0.266 0.000 2.569 226 N HA 0.407 5.147 4.740 0.000 0.000 0.254 226 N C -1.298 174.357 175.510 0.241 0.000 1.004 226 N CA -0.400 52.800 53.050 0.251 0.000 0.904 226 N CB 2.111 40.829 38.487 0.385 0.000 1.165 226 N HN 0.180 nan 8.380 nan 0.000 0.513 227 V N 1.974 121.969 119.914 0.135 0.000 2.394 227 V HA 0.381 4.501 4.120 0.000 0.000 0.282 227 V C 0.405 176.661 176.094 0.270 0.000 1.031 227 V CA -0.739 61.649 62.300 0.145 0.000 0.881 227 V CB 1.266 33.045 31.823 -0.073 0.000 0.982 227 V HN 0.591 nan 8.190 nan 0.000 0.451 228 R N 3.669 124.322 120.500 0.255 0.000 2.297 228 R HA 0.505 4.845 4.340 0.000 0.000 0.308 228 R C -0.544 175.748 176.300 -0.013 0.000 1.029 228 R CA -0.809 55.413 56.100 0.203 0.000 0.929 228 R CB 1.145 31.567 30.300 0.204 0.000 1.046 228 R HN 0.655 nan 8.270 nan 0.000 0.461 229 I N 3.891 124.295 120.570 -0.276 0.000 2.533 229 I HA 0.111 4.281 4.170 0.000 0.000 0.284 229 I C -0.352 175.553 176.117 -0.353 0.000 1.109 229 I CA 0.315 61.209 61.300 -0.677 0.000 1.412 229 I CB 1.100 38.410 38.000 -1.150 0.000 1.396 229 I HN 0.731 nan 8.210 nan 0.000 0.543 230 A N 6.517 129.188 122.820 -0.249 0.000 3.016 230 A HA 0.442 4.762 4.320 0.000 0.000 0.303 230 A C 0.603 178.067 177.584 -0.200 0.000 1.507 230 A CA -0.194 51.742 52.037 -0.169 0.000 1.196 230 A CB -1.132 17.818 19.000 -0.082 0.000 1.169 230 A HN 0.812 nan 8.150 nan 0.000 0.544 231 T N 0.066 114.434 114.554 -0.311 0.000 2.802 231 T HA 0.432 4.782 4.350 0.000 0.000 0.305 231 T C -2.281 172.231 174.700 -0.314 0.000 1.053 231 T CA -1.076 60.761 62.100 -0.439 0.000 1.058 231 T CB 0.030 68.500 68.868 -0.662 0.000 0.988 231 T HN 0.316 nan 8.240 nan 0.000 0.539 232 P HA 0.364 nan 4.420 nan 0.000 0.274 232 P C -2.540 174.831 177.300 0.119 0.000 1.256 232 P CA -1.664 61.358 63.100 -0.130 0.000 0.795 232 P CB -0.845 30.761 31.700 -0.157 0.000 1.038 233 P HA 0.038 nan 4.420 nan 0.000 0.266 233 P C -0.877 176.621 177.300 0.329 0.000 1.193 233 P CA 0.472 63.685 63.100 0.188 0.000 0.770 233 P CB 0.093 31.848 31.700 0.092 0.000 0.836 234 F N 2.431 122.453 119.950 0.119 0.000 2.388 234 F HA 0.269 4.796 4.527 0.000 0.000 0.358 234 F C 0.068 175.835 175.800 -0.055 0.000 1.122 234 F CA -0.763 57.223 58.000 -0.022 0.000 1.056 234 F CB 0.641 39.510 39.000 -0.217 0.000 1.155 234 F HN 0.131 nan 8.300 nan 0.000 0.461 235 D N 5.097 125.248 120.400 -0.416 0.000 2.295 235 D HA 0.216 4.856 4.640 0.000 0.000 0.248 235 D C 0.720 176.853 176.300 -0.280 0.000 1.154 235 D CA -0.121 53.731 54.000 -0.247 0.000 0.857 235 D CB 0.972 41.647 40.800 -0.209 0.000 1.117 235 D HN 0.659 nan 8.370 nan 0.000 0.468 236 R N 2.833 123.302 120.500 -0.051 0.000 2.297 236 R HA 0.176 4.516 4.340 0.000 0.000 0.197 236 R C 1.415 177.703 176.300 -0.021 0.000 0.943 236 R CA 0.466 56.582 56.100 0.027 0.000 1.038 236 R CB 0.342 30.693 30.300 0.086 0.000 0.957 236 R HN 0.424 nan 8.270 nan 0.000 0.484 237 A N 0.788 123.574 122.820 -0.056 0.000 1.975 237 A HA 0.140 4.460 4.320 0.000 0.000 0.215 237 A C 2.065 179.611 177.584 -0.063 0.000 1.170 237 A CA 1.158 53.167 52.037 -0.046 0.000 0.656 237 A CB 0.004 18.981 19.000 -0.040 0.000 0.821 237 A HN 0.298 nan 8.150 nan 0.000 0.449 238 A N -1.251 121.504 122.820 -0.109 0.000 2.169 238 A HA 0.294 4.614 4.320 0.000 0.000 0.210 238 A C 0.929 178.423 177.584 -0.151 0.000 1.168 238 A CA 0.902 52.868 52.037 -0.117 0.000 0.813 238 A CB -0.259 18.662 19.000 -0.131 0.000 0.861 238 A HN 0.823 nan 8.150 nan 0.000 0.481 239 N N -0.884 117.688 118.700 -0.213 0.000 2.758 239 N HA -0.178 4.562 4.740 0.000 0.000 0.248 239 N C -0.274 174.984 175.510 -0.420 0.000 1.076 239 N CA 1.530 54.460 53.050 -0.200 0.000 0.696 239 N CB -1.580 36.902 38.487 -0.008 0.000 0.979 239 N HN 0.788 nan 8.380 nan 0.000 0.550 240 K N -1.957 117.929 120.400 -0.857 0.000 2.367 240 K HA 0.518 4.838 4.320 0.000 0.000 0.272 240 K C -0.588 175.267 176.600 -1.241 0.000 1.046 240 K CA -1.082 54.658 56.287 -0.912 0.000 0.895 240 K CB 0.279 32.577 32.500 -0.336 0.000 1.512 240 K HN 0.045 nan 8.250 nan 0.000 0.433 241 W N 1.662 122.673 121.300 -0.482 0.000 2.170 241 W HA 0.171 4.831 4.660 0.000 0.000 0.342 241 W C 0.446 176.800 176.519 -0.274 0.000 1.294 241 W CA -0.160 56.995 57.345 -0.316 0.000 1.246 241 W CB 0.270 29.645 29.460 -0.142 0.000 1.156 241 W HN 0.357 nan 8.180 nan 0.000 0.572 242 K N 2.382 122.813 120.400 0.052 0.000 2.447 242 K HA 0.235 4.555 4.320 0.000 0.000 0.281 242 K C 0.246 176.848 176.600 0.005 0.000 1.031 242 K CA -0.179 56.101 56.287 -0.012 0.000 1.019 242 K CB 0.247 32.753 32.500 0.010 0.000 0.918 242 K HN 0.520 nan 8.250 nan 0.000 0.476 243 A N 3.625 126.432 122.820 -0.022 0.000 2.561 243 A HA 0.304 4.624 4.320 0.000 0.000 0.251 243 A C 1.071 178.647 177.584 -0.014 0.000 1.062 243 A CA 0.699 52.726 52.037 -0.015 0.000 0.761 243 A CB -0.718 18.267 19.000 -0.025 0.000 0.986 243 A HN 1.041 nan 8.150 nan 0.000 0.510 244 G N 1.701 110.492 108.800 -0.015 0.000 2.248 244 G HA2 -0.176 3.784 3.960 0.000 0.000 0.263 244 G HA3 -0.176 3.784 3.960 0.000 0.000 0.263 244 G C -0.233 174.650 174.900 -0.029 0.000 1.082 244 G CA 0.318 45.404 45.100 -0.022 0.000 0.863 244 G HN 0.971 nan 8.290 nan 0.000 0.495 245 I N -0.062 120.486 120.570 -0.037 0.000 2.447 245 I HA 0.293 4.463 4.170 0.000 0.000 0.287 245 I C 0.549 176.617 176.117 -0.081 0.000 1.023 245 I CA -0.976 60.295 61.300 -0.047 0.000 1.083 245 I CB 1.685 39.664 38.000 -0.034 0.000 1.245 245 I HN -0.026 nan 8.210 nan 0.000 0.434 246 K N 6.337 126.693 120.400 -0.074 0.000 2.485 246 K HA 0.162 4.482 4.320 0.000 0.000 0.277 246 K C -2.267 174.265 176.600 -0.113 0.000 0.990 246 K CA -1.080 55.155 56.287 -0.086 0.000 0.994 246 K CB 0.107 32.577 32.500 -0.050 0.000 0.906 246 K HN 0.226 nan 8.250 nan 0.000 0.488 247 P HA -0.028 nan 4.420 nan 0.000 0.271 247 P C -0.235 177.042 177.300 -0.037 0.000 1.244 247 P CA -0.379 62.633 63.100 -0.147 0.000 0.793 247 P CB 0.358 31.965 31.700 -0.155 0.000 0.984 248 G N 0.900 109.681 108.800 -0.032 0.000 2.321 248 G HA2 -0.028 3.932 3.960 0.000 0.000 0.237 248 G HA3 -0.028 3.932 3.960 0.000 0.000 0.237 248 G C 1.039 175.988 174.900 0.082 0.000 1.282 248 G CA -0.313 44.791 45.100 0.007 0.000 0.886 248 G HN 0.371 nan 8.290 nan 0.000 0.528 249 I N 2.103 122.730 120.570 0.096 0.000 2.233 249 I HA -0.124 4.046 4.170 0.000 0.000 0.243 249 I C 2.757 179.027 176.117 0.255 0.000 1.093 249 I CA 1.448 62.858 61.300 0.182 0.000 1.380 249 I CB -0.970 37.087 38.000 0.094 0.000 1.067 249 I HN 0.572 nan 8.210 nan 0.000 0.413 250 S N 1.003 116.809 115.700 0.176 0.000 2.338 250 S HA -0.147 4.323 4.470 0.000 0.000 0.218 250 S C 2.347 177.042 174.600 0.158 0.000 1.032 250 S CA 2.082 60.407 58.200 0.208 0.000 0.999 250 S CB -0.294 63.048 63.200 0.237 0.000 0.905 250 S HN 0.594 nan 8.310 nan 0.000 0.439 251 S N 1.037 116.798 115.700 0.101 0.000 2.374 251 S HA -0.096 4.374 4.470 0.000 0.000 0.227 251 S C 2.015 176.543 174.600 -0.120 0.000 1.037 251 S CA 1.727 59.902 58.200 -0.042 0.000 1.024 251 S CB -0.975 62.161 63.200 -0.107 0.000 0.861 251 S HN 0.458 nan 8.310 nan 0.000 0.456 252 S N 0.477 116.177 115.700 -0.001 0.000 2.423 252 S HA 0.010 4.480 4.470 0.000 0.000 0.231 252 S C 1.446 176.045 174.600 -0.001 0.000 1.014 252 S CA 0.997 59.241 58.200 0.073 0.000 0.965 252 S CB -0.498 62.886 63.200 0.306 0.000 0.785 252 S HN 0.700 nan 8.310 nan 0.000 0.495 253 Y N 2.680 122.843 120.300 -0.228 0.000 2.176 253 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 253 Y C 1.907 177.621 175.900 -0.310 0.000 1.122 253 Y CA 1.006 58.831 58.100 -0.458 0.000 1.128 253 Y CB -0.419 37.787 38.460 -0.424 0.000 1.005 253 Y HN 0.102 nan 8.280 nan 0.000 0.509 254 I N -0.575 119.767 120.570 -0.381 0.000 2.151 254 I HA -0.355 3.815 4.170 0.000 0.000 0.243 254 I C 2.165 177.936 176.117 -0.578 0.000 1.080 254 I CA 1.788 62.686 61.300 -0.670 0.000 1.339 254 I CB -1.494 36.080 38.000 -0.711 0.000 1.039 254 I HN 0.195 nan 8.210 nan 0.000 0.409 255 F N 1.976 121.508 119.950 -0.696 0.000 2.333 255 F HA -0.156 4.371 4.527 0.000 0.000 0.300 255 F C 2.852 178.177 175.800 -0.791 0.000 1.083 255 F CA 1.407 58.865 58.000 -0.904 0.000 1.395 255 F CB -0.765 37.386 39.000 -1.414 0.000 1.056 255 F HN 0.173 nan 8.300 nan 0.000 0.529 256 S N -0.678 114.838 115.700 -0.307 0.000 2.603 256 S HA 0.127 4.597 4.470 0.000 0.000 0.220 256 S C 0.482 174.947 174.600 -0.226 0.000 0.967 256 S CA -0.100 58.054 58.200 -0.076 0.000 0.920 256 S CB -0.799 62.383 63.200 -0.030 0.000 0.773 256 S HN 0.135 nan 8.310 nan 0.000 0.529 257 L N 1.227 122.240 121.223 -0.351 0.000 2.343 257 L HA 0.573 4.913 4.340 0.000 0.000 0.275 257 L C 0.087 176.876 176.870 -0.135 0.000 1.056 257 L CA -0.638 54.045 54.840 -0.262 0.000 0.804 257 L CB 1.313 43.199 42.059 -0.288 0.000 1.203 257 L HN 0.084 nan 8.230 nan 0.000 0.440 258 K N 2.162 122.519 120.400 -0.071 0.000 2.435 258 K HA 0.473 4.793 4.320 0.000 0.000 0.251 258 K C -2.591 173.993 176.600 -0.026 0.000 0.954 258 K CA -1.864 54.395 56.287 -0.048 0.000 0.820 258 K CB 2.021 34.497 32.500 -0.039 0.000 1.292 258 K HN 0.280 nan 8.250 nan 0.000 0.436 259 P HA -0.120 nan 4.420 nan 0.000 0.264 259 P C 0.505 177.791 177.300 -0.024 0.000 1.183 259 P CA 1.079 64.158 63.100 -0.035 0.000 0.763 259 P CB 0.592 32.267 31.700 -0.042 0.000 0.807 260 G N 2.190 110.977 108.800 -0.022 0.000 2.313 260 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 260 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 260 G C -0.011 174.892 174.900 0.005 0.000 1.023 260 G CA -0.151 44.943 45.100 -0.010 0.000 0.626 260 G HN 0.515 nan 8.290 nan 0.000 0.503 261 D N 1.229 121.635 120.400 0.011 0.000 2.361 261 D HA 0.593 5.233 4.640 0.000 0.000 0.239 261 D C 0.586 176.917 176.300 0.051 0.000 1.200 261 D CA 0.444 54.464 54.000 0.034 0.000 0.915 261 D CB 0.627 41.443 40.800 0.028 0.000 1.170 261 D HN 0.268 nan 8.370 nan 0.000 0.444 262 K N -0.286 120.164 120.400 0.083 0.000 2.318 262 K HA 0.693 5.013 4.320 0.000 0.000 0.249 262 K C -0.804 175.888 176.600 0.154 0.000 0.942 262 K CA -0.821 55.524 56.287 0.097 0.000 0.808 262 K CB 2.001 34.552 32.500 0.085 0.000 1.189 262 K HN 0.251 nan 8.250 nan 0.000 0.428 267 G N 0.888 109.758 108.800 0.117 0.000 2.489 267 G HA2 0.737 4.697 3.960 0.000 0.000 0.291 267 G HA3 0.737 4.697 3.960 0.000 0.000 0.291 267 G C -3.725 171.109 174.900 -0.109 0.000 1.487 267 G CA -0.774 44.325 45.100 -0.003 0.000 0.795 267 G HN 0.700 nan 8.290 nan 0.000 0.513 268 P HA 0.734 nan 4.420 nan 0.000 0.288 268 P C -1.762 175.230 177.300 -0.514 0.000 1.300 268 P CA -0.758 62.224 63.100 -0.198 0.000 0.910 268 P CB 1.981 33.701 31.700 0.033 0.000 1.256 269 Y N -1.180 118.920 120.300 -0.333 0.000 2.602 269 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 269 Y C 0.983 176.566 175.900 -0.528 0.000 1.029 269 Y CA -0.045 57.746 58.100 -0.513 0.000 1.080 269 Y CB 1.936 39.821 38.460 -0.959 0.000 1.284 269 Y HN 0.922 nan 8.280 nan 0.000 0.485 270 G N 0.996 109.759 108.800 -0.061 0.000 2.479 270 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 270 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 270 G C -0.722 174.192 174.900 0.022 0.000 1.295 270 G CA -0.257 44.914 45.100 0.119 0.000 0.922 270 G HN 0.586 nan 8.290 nan 0.000 0.582 271 D N -1.172 119.235 120.400 0.013 0.000 2.514 271 D HA 0.146 4.786 4.640 0.000 0.000 0.225 271 D C 0.456 176.613 176.300 -0.237 0.000 1.159 271 D CA -0.151 53.763 54.000 -0.144 0.000 0.823 271 D CB 0.286 41.126 40.800 0.065 0.000 1.097 271 D HN 0.243 nan 8.370 nan 0.000 0.519 272 F N 2.363 122.182 119.950 -0.219 0.000 2.566 272 F HA 0.227 4.754 4.527 0.000 0.000 0.349 272 F C -0.330 175.550 175.800 0.132 0.000 1.245 272 F CA 0.044 58.070 58.000 0.044 0.000 1.169 272 F CB -0.215 38.894 39.000 0.183 0.000 1.470 272 F HN -0.142 nan 8.300 nan 0.000 0.634 273 H N 5.006 124.005 119.070 -0.119 0.000 2.589 273 H HA 0.368 4.924 4.556 0.000 0.000 0.351 273 H C 0.009 175.200 175.328 -0.229 0.000 1.074 273 H CA -1.369 54.601 56.048 -0.130 0.000 1.203 273 H CB 1.829 31.581 29.762 -0.017 0.000 1.558 273 H HN 0.327 nan 8.280 nan 0.000 0.522 274 I N 3.319 123.809 120.570 -0.134 0.000 2.996 274 I HA -0.199 3.971 4.170 0.000 0.000 0.310 274 I C 0.447 176.506 176.117 -0.097 0.000 1.225 274 I CA 0.754 61.926 61.300 -0.213 0.000 1.442 274 I CB 0.120 38.016 38.000 -0.174 0.000 1.334 274 I HN 0.430 nan 8.210 nan 0.000 0.550 275 Q N 5.215 124.963 119.800 -0.087 0.000 2.286 275 Q HA 0.096 4.436 4.340 0.000 0.000 0.257 275 Q C -0.481 175.505 176.000 -0.022 0.000 0.941 275 Q CA -0.340 55.424 55.803 -0.066 0.000 0.912 275 Q CB 1.150 29.817 28.738 -0.118 0.000 1.192 275 Q HN 0.460 nan 8.270 nan 0.000 0.410 276 D N 2.073 122.465 120.400 -0.014 0.000 2.374 276 D HA 0.188 4.828 4.640 0.000 0.000 0.240 276 D C -0.930 175.372 176.300 0.003 0.000 1.229 276 D CA 0.421 54.413 54.000 -0.012 0.000 0.895 276 D CB 0.512 41.303 40.800 -0.015 0.000 1.046 276 D HN 0.300 nan 8.370 nan 0.000 0.498 277 T N 2.218 116.775 114.554 0.006 0.000 2.711 277 T HA 0.180 4.530 4.350 0.000 0.000 0.302 277 T C -0.226 174.488 174.700 0.023 0.000 1.373 277 T CA -0.690 61.425 62.100 0.025 0.000 1.000 277 T CB 1.302 70.198 68.868 0.046 0.000 1.483 277 T HN 0.121 nan 8.240 nan 0.000 0.499 278 D N 0.415 120.837 120.400 0.037 0.000 2.389 278 D HA 0.345 4.985 4.640 0.000 0.000 0.206 278 D C 0.951 177.289 176.300 0.063 0.000 1.055 278 D CA 0.103 54.128 54.000 0.042 0.000 0.856 278 D CB 0.078 40.903 40.800 0.042 0.000 0.957 278 D HN 0.684 nan 8.370 nan 0.000 0.509 279 A N 1.196 124.059 122.820 0.071 0.000 2.547 279 A HA -0.021 4.299 4.320 0.000 0.000 0.233 279 A C 0.830 178.478 177.584 0.107 0.000 1.067 279 A CA 0.060 52.148 52.037 0.086 0.000 0.763 279 A CB 0.214 19.264 19.000 0.083 0.000 1.007 279 A HN 0.143 nan 8.150 nan 0.000 0.506 283 Y N 5.354 125.999 120.300 0.575 0.000 2.316 283 Y HA 0.574 5.124 4.550 0.000 0.000 0.331 283 Y C 0.288 176.647 175.900 0.765 0.000 1.083 283 Y CA -0.112 58.370 58.100 0.636 0.000 1.206 283 Y CB 1.260 39.986 38.460 0.443 0.000 1.195 283 Y HN 0.304 nan 8.280 nan 0.000 0.497 284 I N 3.583 124.592 120.570 0.732 0.000 2.411 284 I HA 0.587 4.757 4.170 0.000 0.000 0.284 284 I C 0.308 176.765 176.117 0.566 0.000 1.012 284 I CA -0.504 61.140 61.300 0.574 0.000 1.119 284 I CB 1.447 39.660 38.000 0.356 0.000 1.261 284 I HN 0.706 nan 8.210 nan 0.000 0.448 285 G N 3.344 112.483 108.800 0.565 0.000 2.569 285 G HA2 0.853 4.813 3.960 0.000 0.000 0.300 285 G HA3 0.853 4.813 3.960 0.000 0.000 0.300 285 G C -1.010 173.971 174.900 0.135 0.000 1.269 285 G CA -1.018 44.398 45.100 0.528 0.000 0.959 285 G HN 0.799 nan 8.290 nan 0.000 0.478 286 G N -1.641 107.219 108.800 0.100 0.000 2.742 286 G HA2 0.735 4.695 3.960 0.000 0.000 0.296 286 G HA3 0.735 4.695 3.960 0.000 0.000 0.296 286 G C 0.352 175.325 174.900 0.122 0.000 1.436 286 G CA 0.693 45.682 45.100 -0.184 0.000 0.928 286 G HN 2.063 nan 8.290 nan 0.000 0.520 287 G N 0.540 109.438 108.800 0.163 0.000 2.574 287 G HA2 0.153 4.113 3.960 0.000 0.000 0.286 287 G HA3 0.153 4.113 3.960 0.000 0.000 0.286 287 G C 1.457 176.693 174.900 0.560 0.000 1.212 287 G CA 1.317 46.638 45.100 0.368 0.000 0.979 287 G HN 2.176 nan 8.290 nan 0.000 0.557 288 A N 1.168 124.286 122.820 0.497 0.000 2.252 288 A HA 0.569 4.889 4.320 0.000 0.000 0.207 288 A C 1.761 179.690 177.584 0.576 0.000 1.194 288 A CA 1.619 54.001 52.037 0.576 0.000 0.809 288 A CB -0.968 18.357 19.000 0.540 0.000 0.814 288 A HN 2.169 nan 8.150 nan 0.000 0.482 292 P HA -0.095 nan 4.420 nan 0.000 0.214 292 P C 1.445 178.983 177.300 0.397 0.000 1.163 292 P CA 1.214 64.586 63.100 0.453 0.000 0.883 292 P CB -0.114 31.903 31.700 0.527 0.000 0.788 293 L N -0.294 121.165 121.223 0.394 0.000 2.021 293 L HA -0.187 4.153 4.340 0.000 0.000 0.215 293 L C 2.696 179.501 176.870 -0.107 0.000 1.074 293 L CA 1.828 56.786 54.840 0.196 0.000 0.760 293 L CB -1.749 40.432 42.059 0.202 0.000 0.889 293 L HN 0.008 nan 8.230 nan 0.000 0.433 294 R N -0.534 119.998 120.500 0.054 0.000 2.075 294 R HA -0.128 4.212 4.340 0.000 0.000 0.232 294 R C 2.254 178.550 176.300 -0.007 0.000 1.126 294 R CA 1.358 57.486 56.100 0.046 0.000 0.963 294 R CB -0.180 30.179 30.300 0.098 0.000 0.858 294 R HN 0.305 nan 8.270 nan 0.000 0.435 295 A N 1.067 123.941 122.820 0.090 0.000 1.892 295 A HA -0.249 4.071 4.320 0.000 0.000 0.218 295 A C 2.112 179.768 177.584 0.120 0.000 1.188 295 A CA 1.707 53.833 52.037 0.147 0.000 0.631 295 A CB -0.624 18.541 19.000 0.276 0.000 0.822 295 A HN 0.541 nan 8.150 nan 0.000 0.447 296 Q N -0.774 119.077 119.800 0.085 0.000 2.050 296 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 296 Q C 2.103 178.058 176.000 -0.076 0.000 0.980 296 Q CA 1.627 57.446 55.803 0.025 0.000 0.840 296 Q CB -0.333 28.414 28.738 0.014 0.000 0.898 296 Q HN 0.750 nan 8.270 nan 0.000 0.424 297 I N 0.532 120.961 120.570 -0.236 0.000 2.286 297 I HA -0.279 3.891 4.170 0.000 0.000 0.248 297 I C 2.101 178.153 176.117 -0.108 0.000 1.115 297 I CA 1.000 62.151 61.300 -0.249 0.000 1.392 297 I CB -0.129 37.631 38.000 -0.400 0.000 1.065 297 I HN 0.181 nan 8.210 nan 0.000 0.418 298 L N -0.513 120.630 121.223 -0.133 0.000 2.109 298 L HA -0.215 4.125 4.340 0.000 0.000 0.207 298 L C 2.690 179.535 176.870 -0.040 0.000 1.086 298 L CA 1.185 55.897 54.840 -0.214 0.000 0.760 298 L CB -0.845 40.939 42.059 -0.459 0.000 0.910 298 L HN 0.296 nan 8.230 nan 0.000 0.437 299 H N 0.684 119.760 119.070 0.010 0.000 2.290 299 H HA -0.196 4.360 4.556 0.000 0.000 0.298 299 H C 2.195 177.476 175.328 -0.079 0.000 1.087 299 H CA 1.881 57.965 56.048 0.060 0.000 1.291 299 H CB -0.235 29.523 29.762 -0.006 0.000 1.369 299 H HN 0.106 nan 8.280 nan 0.000 0.492 300 L N -1.240 119.842 121.223 -0.235 0.000 2.043 300 L HA -0.217 4.123 4.340 0.000 0.000 0.212 300 L C 1.889 178.325 176.870 -0.723 0.000 1.075 300 L CA 1.590 56.133 54.840 -0.495 0.000 0.752 300 L CB -0.315 41.476 42.059 -0.446 0.000 0.891 300 L HN 0.280 nan 8.230 nan 0.000 0.432 301 F N -1.798 117.886 119.950 -0.443 0.000 2.419 301 F HA 0.076 4.603 4.527 0.000 0.000 0.283 301 F C 2.558 178.166 175.800 -0.320 0.000 1.044 301 F CA 0.149 57.783 58.000 -0.610 0.000 1.376 301 F CB -0.159 38.336 39.000 -0.842 0.000 1.131 301 F HN -0.234 nan 8.300 nan 0.000 0.585 302 R N -0.220 120.266 120.500 -0.023 0.000 2.090 302 R HA 0.009 4.349 4.340 0.000 0.000 0.228 302 R C 1.652 178.009 176.300 0.095 0.000 1.110 302 R CA 1.682 57.819 56.100 0.061 0.000 0.973 302 R CB -1.022 29.269 30.300 -0.015 0.000 0.869 302 R HN 0.258 nan 8.270 nan 0.000 0.440 303 T N 1.121 115.684 114.554 0.016 0.000 3.146 303 T HA 0.164 4.514 4.350 0.000 0.000 0.235 303 T C 1.918 176.500 174.700 -0.197 0.000 0.985 303 T CA 0.107 62.159 62.100 -0.081 0.000 1.265 303 T CB -0.115 68.683 68.868 -0.116 0.000 0.946 303 T HN 0.020 nan 8.240 nan 0.000 0.418 304 L N 0.961 121.954 121.223 -0.384 0.000 2.456 304 L HA 0.074 4.414 4.340 0.000 0.000 0.224 304 L C 0.607 177.327 176.870 -0.250 0.000 1.148 304 L CA 0.769 55.406 54.840 -0.338 0.000 0.825 304 L CB -0.614 41.178 42.059 -0.445 0.000 0.937 304 L HN 0.387 nan 8.230 nan 0.000 0.450 305 K N 0.322 120.578 120.400 -0.241 0.000 3.071 305 K HA -0.201 4.119 4.320 0.000 0.000 0.262 305 K C 0.561 177.053 176.600 -0.181 0.000 0.977 305 K CA 0.569 56.796 56.287 -0.100 0.000 0.721 305 K CB -1.851 30.714 32.500 0.108 0.000 1.293 305 K HN 0.305 nan 8.250 nan 0.000 0.475 306 T N -1.377 112.856 114.554 -0.536 0.000 2.855 306 T HA 0.218 4.568 4.350 0.000 0.000 0.322 306 T C 1.491 176.056 174.700 -0.224 0.000 1.088 306 T CA 0.711 62.547 62.100 -0.439 0.000 1.104 306 T CB 0.854 69.342 68.868 -0.633 0.000 0.996 306 T HN 0.444 nan 8.240 nan 0.000 0.549 307 G N 2.899 111.645 108.800 -0.090 0.000 3.159 307 G HA2 0.156 4.116 3.960 0.000 0.000 0.232 307 G HA3 0.156 4.116 3.960 0.000 0.000 0.232 307 G C 0.566 175.497 174.900 0.052 0.000 1.116 307 G CA -0.327 44.794 45.100 0.036 0.000 0.767 307 G HN 0.614 nan 8.290 nan 0.000 0.547 308 R N 0.704 121.199 120.500 -0.007 0.000 2.679 308 R HA 0.143 4.483 4.340 0.000 0.000 0.268 308 R C -0.039 176.359 176.300 0.162 0.000 1.044 308 R CA -0.139 55.997 56.100 0.060 0.000 1.105 308 R CB 0.808 31.121 30.300 0.022 0.000 0.989 308 R HN 0.048 nan 8.270 nan 0.000 0.447 309 K N 1.896 122.410 120.400 0.190 0.000 2.349 309 K HA 0.147 4.467 4.320 0.000 0.000 0.288 309 K C -1.045 175.730 176.600 0.291 0.000 1.058 309 K CA -0.101 56.334 56.287 0.246 0.000 0.953 309 K CB 0.599 33.239 32.500 0.235 0.000 0.997 309 K HN 0.236 nan 8.250 nan 0.000 0.477 310 V N 3.859 123.996 119.914 0.371 0.000 2.577 310 V HA 0.342 4.462 4.120 0.000 0.000 0.303 310 V C -0.757 175.529 176.094 0.321 0.000 1.042 310 V CA -0.860 61.712 62.300 0.453 0.000 0.872 310 V CB 1.679 33.907 31.823 0.675 0.000 0.998 310 V HN 0.909 nan 8.190 nan 0.000 0.423 311 S N 4.256 120.141 115.700 0.309 0.000 2.513 311 S HA 0.779 5.249 4.470 0.000 0.000 0.299 311 S C -1.405 173.423 174.600 0.379 0.000 1.087 311 S CA -0.672 57.596 58.200 0.112 0.000 1.012 311 S CB 2.067 65.340 63.200 0.122 0.000 1.044 311 S HN 0.688 nan 8.310 nan 0.000 0.485 312 Y N 2.137 122.396 120.300 -0.069 0.000 2.341 312 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 312 Y C -2.101 173.811 175.900 0.020 0.000 0.965 312 Y CA -2.130 56.084 58.100 0.190 0.000 1.108 312 Y CB 1.028 39.550 38.460 0.103 0.000 1.180 312 Y HN 0.857 nan 8.280 nan 0.000 0.458 313 W N 7.424 128.843 121.300 0.198 0.000 2.362 313 W HA 0.430 5.090 4.660 0.000 0.000 0.316 313 W C -1.404 175.031 176.519 -0.140 0.000 1.024 313 W CA -1.085 56.255 57.345 -0.008 0.000 1.270 313 W CB 0.642 30.175 29.460 0.121 0.000 1.273 313 W HN 0.488 nan 8.180 nan 0.000 0.424 314 Y N 2.533 122.665 120.300 -0.280 0.000 2.393 314 Y HA 0.785 5.335 4.550 0.000 0.000 0.341 314 Y C 0.176 176.056 175.900 -0.034 0.000 0.988 314 Y CA -1.007 56.974 58.100 -0.197 0.000 1.078 314 Y CB 1.645 39.915 38.460 -0.317 0.000 1.203 314 Y HN 0.478 nan 8.280 nan 0.000 0.453 315 G N 3.160 111.611 108.800 -0.581 0.000 2.513 315 G HA2 0.748 4.708 3.960 0.000 0.000 0.317 315 G HA3 0.748 4.708 3.960 0.000 0.000 0.317 315 G C -1.733 172.914 174.900 -0.421 0.000 1.277 315 G CA -0.386 44.512 45.100 -0.336 0.000 0.955 315 G HN 0.943 nan 8.290 nan 0.000 0.484 316 A N 2.219 124.926 122.820 -0.188 0.000 2.593 316 A HA 0.744 5.064 4.320 0.000 0.000 0.290 316 A C 1.022 178.554 177.584 -0.088 0.000 1.126 316 A CA -0.703 51.282 52.037 -0.087 0.000 0.695 316 A CB 1.213 20.256 19.000 0.071 0.000 1.290 316 A HN 0.646 nan 8.150 nan 0.000 0.414 317 R N 0.225 120.699 120.500 -0.043 0.000 2.132 317 R HA -0.098 4.242 4.340 0.000 0.000 0.233 317 R C 0.683 176.913 176.300 -0.118 0.000 1.125 317 R CA 2.463 58.525 56.100 -0.064 0.000 0.914 317 R CB -0.329 29.963 30.300 -0.014 0.000 0.845 317 R HN 0.918 nan 8.270 nan 0.000 0.431 318 S N -2.222 113.412 115.700 -0.110 0.000 2.705 318 S HA 0.258 4.728 4.470 0.000 0.000 0.280 318 S C 0.177 174.666 174.600 -0.185 0.000 1.174 318 S CA -1.084 57.009 58.200 -0.178 0.000 0.823 318 S CB 2.009 65.151 63.200 -0.096 0.000 1.162 318 S HN 0.140 nan 8.310 nan 0.000 0.487 319 K N 0.745 120.999 120.400 -0.242 0.000 2.074 319 K HA -0.211 4.109 4.320 0.000 0.000 0.209 319 K C 1.594 178.187 176.600 -0.012 0.000 1.048 319 K CA 2.049 58.226 56.287 -0.183 0.000 0.926 319 K CB -0.585 31.852 32.500 -0.105 0.000 0.713 319 K HN 0.588 nan 8.250 nan 0.000 0.444 320 N N 0.864 119.579 118.700 0.025 0.000 2.417 320 N HA -0.144 4.596 4.740 0.000 0.000 0.187 320 N C 0.819 176.461 175.510 0.221 0.000 1.027 320 N CA 1.094 54.210 53.050 0.111 0.000 0.891 320 N CB 0.098 38.637 38.487 0.087 0.000 0.956 320 N HN 0.236 nan 8.380 nan 0.000 0.442 321 E N -0.555 119.744 120.200 0.166 0.000 2.479 321 E HA 0.128 4.478 4.350 0.000 0.000 0.193 321 E C 0.023 176.826 176.600 0.338 0.000 1.049 321 E CA -0.007 56.536 56.400 0.238 0.000 0.870 321 E CB 0.334 30.141 29.700 0.177 0.000 0.944 321 E HN 0.446 nan 8.360 nan 0.000 0.492 322 I N 1.611 122.330 120.570 0.249 0.000 2.428 322 I HA 0.179 4.349 4.170 0.000 0.000 0.289 322 I C -0.045 176.217 176.117 0.243 0.000 1.019 322 I CA -0.588 60.831 61.300 0.197 0.000 1.351 322 I CB 0.376 38.459 38.000 0.138 0.000 1.412 322 I HN -0.173 nan 8.210 nan 0.000 0.513 323 F N 3.447 123.392 119.950 -0.009 0.000 2.643 323 F HA 0.549 5.076 4.527 0.000 0.000 0.314 323 F C -0.619 175.133 175.800 -0.080 0.000 1.096 323 F CA -1.202 56.721 58.000 -0.130 0.000 0.953 323 F CB 0.587 39.379 39.000 -0.347 0.000 1.345 323 F HN 0.391 nan 8.300 nan 0.000 0.468 324 Y N -0.887 119.487 120.300 0.123 0.000 4.604 324 Y HA -0.245 4.305 4.550 0.000 0.000 0.230 324 Y C 1.748 177.508 175.900 -0.232 0.000 1.066 324 Y CA 0.680 58.709 58.100 -0.118 0.000 1.990 324 Y CB -2.217 36.122 38.460 -0.201 0.000 1.619 324 Y HN 0.906 nan 8.280 nan 0.000 0.649 325 E N 0.554 120.818 120.200 0.108 0.000 2.051 325 E HA -0.281 4.069 4.350 0.000 0.000 0.192 325 E C 1.969 178.602 176.600 0.056 0.000 0.991 325 E CA 1.584 58.095 56.400 0.185 0.000 0.799 325 E CB 0.050 29.925 29.700 0.292 0.000 0.748 325 E HN 0.521 nan 8.360 nan 0.000 0.449 326 E N 0.961 121.176 120.200 0.024 0.000 2.204 326 E HA -0.180 4.170 4.350 0.000 0.000 0.195 326 E C 1.421 177.951 176.600 -0.117 0.000 0.990 326 E CA 1.436 57.831 56.400 -0.008 0.000 0.821 326 E CB -0.148 29.555 29.700 0.006 0.000 0.750 326 E HN 0.260 nan 8.360 nan 0.000 0.477 327 D N -0.403 119.835 120.400 -0.270 0.000 2.103 327 D HA -0.202 4.438 4.640 0.000 0.000 0.190 327 D C 1.582 177.599 176.300 -0.472 0.000 0.997 327 D CA 1.379 55.091 54.000 -0.480 0.000 0.833 327 D CB -0.430 39.872 40.800 -0.830 0.000 0.961 327 D HN 0.289 nan 8.370 nan 0.000 0.447 328 F N 0.795 120.597 119.950 -0.247 0.000 2.163 328 F HA 0.010 4.537 4.527 0.000 0.000 0.297 328 F C 2.407 178.202 175.800 -0.008 0.000 1.094 328 F CA 0.507 58.378 58.000 -0.216 0.000 1.290 328 F CB -0.499 38.154 39.000 -0.578 0.000 1.017 328 F HN -0.174 nan 8.300 nan 0.000 0.483 329 R N 0.904 121.500 120.500 0.160 0.000 2.117 329 R HA -0.186 4.154 4.340 0.000 0.000 0.243 329 R C 1.996 178.342 176.300 0.077 0.000 1.143 329 R CA 1.376 57.561 56.100 0.140 0.000 0.968 329 R CB -0.954 29.413 30.300 0.112 0.000 0.863 329 R HN 0.438 nan 8.270 nan 0.000 0.444 330 E N 0.322 120.531 120.200 0.014 0.000 2.031 330 E HA -0.112 4.238 4.350 0.000 0.000 0.193 330 E C 2.151 178.760 176.600 0.016 0.000 0.994 330 E CA 1.053 57.447 56.400 -0.010 0.000 0.800 330 E CB -0.140 29.523 29.700 -0.062 0.000 0.752 330 E HN 0.241 nan 8.360 nan 0.000 0.447 331 I N 1.651 122.212 120.570 -0.015 0.000 2.194 331 I HA -0.310 3.860 4.170 0.000 0.000 0.246 331 I C 2.478 178.682 176.117 0.145 0.000 1.093 331 I CA 1.613 62.900 61.300 -0.022 0.000 1.355 331 I CB -0.587 37.133 38.000 -0.466 0.000 1.046 331 I HN 0.238 nan 8.210 nan 0.000 0.413 332 E N 0.974 121.318 120.200 0.240 0.000 2.409 332 E HA -0.195 4.155 4.350 0.000 0.000 0.198 332 E C 2.116 178.798 176.600 0.138 0.000 1.024 332 E CA 0.599 57.160 56.400 0.268 0.000 0.861 332 E CB -0.238 29.585 29.700 0.206 0.000 0.788 332 E HN 0.465 nan 8.360 nan 0.000 0.521 333 R N 0.317 120.869 120.500 0.086 0.000 2.240 333 R HA 0.033 4.373 4.340 0.000 0.000 0.203 333 R C 1.725 178.012 176.300 -0.021 0.000 1.011 333 R CA 0.929 57.046 56.100 0.028 0.000 1.007 333 R CB 0.182 30.489 30.300 0.011 0.000 0.911 333 R HN 0.271 nan 8.270 nan 0.000 0.468 334 E N -1.007 119.165 120.200 -0.046 0.000 2.413 334 E HA 0.073 4.423 4.350 0.000 0.000 0.203 334 E C -0.799 175.493 176.600 -0.514 0.000 0.957 334 E CA 0.113 56.338 56.400 -0.292 0.000 0.950 334 E CB 0.594 30.068 29.700 -0.377 0.000 0.957 334 E HN -0.001 nan 8.360 nan 0.000 0.497 335 F N 0.724 120.711 119.950 0.062 0.000 2.610 335 F HA 0.304 4.831 4.527 0.000 0.000 0.355 335 F C -1.868 174.009 175.800 0.128 0.000 1.140 335 F CA -2.134 55.944 58.000 0.131 0.000 1.037 335 F CB 1.854 40.987 39.000 0.221 0.000 1.287 335 F HN -0.116 nan 8.300 nan 0.000 0.457 336 P HA -0.182 nan 4.420 nan 0.000 0.221 336 P C 0.739 178.163 177.300 0.207 0.000 1.145 336 P CA 1.319 64.521 63.100 0.170 0.000 0.795 336 P CB 0.183 31.957 31.700 0.123 0.000 0.775 337 N N -0.782 118.101 118.700 0.304 0.000 2.521 337 N HA -0.077 4.663 4.740 0.000 0.000 0.188 337 N C -0.177 175.555 175.510 0.369 0.000 1.146 337 N CA -0.021 53.215 53.050 0.310 0.000 0.893 337 N CB -0.635 38.052 38.487 0.333 0.000 0.975 337 N HN 0.148 nan 8.380 nan 0.000 0.451 338 F N 1.335 121.361 119.950 0.127 0.000 2.467 338 F HA 0.533 5.060 4.527 0.000 0.000 0.336 338 F C -0.625 175.134 175.800 -0.069 0.000 1.123 338 F CA -1.066 56.910 58.000 -0.041 0.000 0.964 338 F CB 1.365 40.088 39.000 -0.462 0.000 1.136 338 F HN -0.318 nan 8.300 nan 0.000 0.447 339 K N 6.759 126.615 120.400 -0.908 0.000 2.378 339 K HA 0.373 4.693 4.320 0.000 0.000 0.252 339 K C -1.812 174.054 176.600 -1.224 0.000 0.931 339 K CA -0.553 55.196 56.287 -0.898 0.000 0.794 339 K CB 2.167 34.319 32.500 -0.580 0.000 1.181 339 K HN 0.733 nan 8.250 nan 0.000 0.425 340 F N 3.725 122.986 119.950 -1.148 0.000 2.449 340 F HA 0.378 4.905 4.527 0.000 0.000 0.342 340 F C -0.475 174.815 175.800 -0.851 0.000 1.127 340 F CA -0.631 56.845 58.000 -0.874 0.000 0.975 340 F CB 0.962 39.723 39.000 -0.398 0.000 1.146 340 F HN 0.426 nan 8.300 nan 0.000 0.444 341 H N 7.606 125.944 119.070 -1.219 0.000 2.589 341 H HA 0.444 5.000 4.556 0.000 0.000 0.335 341 H C -0.457 174.362 175.328 -0.849 0.000 1.019 341 H CA -0.544 54.909 56.048 -0.992 0.000 1.213 341 H CB 2.169 31.179 29.762 -1.254 0.000 1.472 341 H HN 0.566 nan 8.280 nan 0.000 0.508 342 I N 2.070 122.400 120.570 -0.400 0.000 2.392 342 I HA 0.476 4.646 4.170 0.000 0.000 0.295 342 I C 0.286 176.521 176.117 0.198 0.000 0.985 342 I CA -0.771 60.462 61.300 -0.112 0.000 1.221 342 I CB 1.588 39.594 38.000 0.009 0.000 1.366 342 I HN 0.472 nan 8.210 nan 0.000 0.467 343 A N 6.921 129.843 122.820 0.170 0.000 2.355 343 A HA 0.766 5.086 4.320 0.000 0.000 0.317 343 A C -1.171 176.426 177.584 0.022 0.000 1.094 343 A CA -0.490 51.683 52.037 0.228 0.000 0.764 343 A CB 1.289 20.438 19.000 0.249 0.000 1.230 343 A HN 0.493 nan 8.150 nan 0.000 0.448 344 L N 2.209 123.407 121.223 -0.041 0.000 2.296 344 L HA 0.434 4.774 4.340 0.000 0.000 0.286 344 L C 1.573 178.359 176.870 -0.141 0.000 1.023 344 L CA 0.535 55.238 54.840 -0.228 0.000 0.812 344 L CB 1.518 43.229 42.059 -0.580 0.000 1.223 344 L HN 0.892 nan 8.230 nan 0.000 0.421 345 S N 0.477 116.073 115.700 -0.174 0.000 2.456 345 S HA 0.090 4.560 4.470 0.000 0.000 0.224 345 S C 0.543 175.026 174.600 -0.195 0.000 1.035 345 S CA 0.200 58.261 58.200 -0.232 0.000 0.940 345 S CB 0.102 63.118 63.200 -0.307 0.000 0.799 345 S HN 0.587 nan 8.310 nan 0.000 0.508 346 D N 2.838 123.149 120.400 -0.148 0.000 2.613 346 D HA 0.379 5.019 4.640 0.000 0.000 0.312 346 D C -2.910 173.334 176.300 -0.093 0.000 1.202 346 D CA -2.106 51.832 54.000 -0.105 0.000 0.825 346 D CB 1.116 41.866 40.800 -0.084 0.000 1.113 346 D HN 0.160 nan 8.370 nan 0.000 0.502 347 P HA -0.025 nan 4.420 nan 0.000 0.262 347 P C -0.342 176.936 177.300 -0.038 0.000 1.182 347 P CA -0.075 62.961 63.100 -0.107 0.000 0.761 347 P CB 0.762 32.444 31.700 -0.029 0.000 0.795 348 Q N 4.396 124.173 119.800 -0.039 0.000 2.259 348 Q HA 0.178 4.518 4.340 0.000 0.000 0.249 348 Q C -1.437 174.579 176.000 0.027 0.000 0.914 348 Q CA -1.996 53.803 55.803 -0.006 0.000 0.904 348 Q CB 0.115 28.847 28.738 -0.010 0.000 1.213 348 Q HN 0.312 nan 8.270 nan 0.000 0.428 349 P HA -0.221 nan 4.420 nan 0.000 0.218 349 P C 0.774 178.101 177.300 0.045 0.000 1.146 349 P CA 1.429 64.553 63.100 0.040 0.000 0.820 349 P CB 0.310 32.027 31.700 0.028 0.000 0.778 350 E N -1.258 118.964 120.200 0.036 0.000 2.494 350 E HA -0.078 4.272 4.350 0.000 0.000 0.193 350 E C 0.326 176.959 176.600 0.056 0.000 1.074 350 E CA 0.649 57.072 56.400 0.038 0.000 0.867 350 E CB -0.528 29.186 29.700 0.023 0.000 0.924 350 E HN 0.267 nan 8.360 nan 0.000 0.502 351 D N 1.511 121.959 120.400 0.081 0.000 2.366 351 D HA -0.006 4.634 4.640 0.000 0.000 0.205 351 D C 0.058 176.480 176.300 0.203 0.000 1.022 351 D CA 0.025 54.103 54.000 0.130 0.000 0.868 351 D CB -0.026 40.833 40.800 0.099 0.000 0.953 351 D HN 0.101 nan 8.370 nan 0.000 0.514 352 N N 0.587 119.380 118.700 0.154 0.000 2.710 352 N HA -0.218 4.522 4.740 0.000 0.000 0.249 352 N C -0.378 175.234 175.510 0.170 0.000 1.059 352 N CA 0.420 53.545 53.050 0.126 0.000 0.720 352 N CB -1.638 36.898 38.487 0.082 0.000 0.983 352 N HN 0.528 nan 8.380 nan 0.000 0.544 353 W N 0.506 121.803 121.300 -0.005 0.000 2.308 353 W HA 0.065 4.725 4.660 0.000 0.000 0.324 353 W C 0.740 177.247 176.519 -0.020 0.000 1.387 353 W CA 0.387 57.725 57.345 -0.012 0.000 1.250 353 W CB 0.623 30.079 29.460 -0.006 0.000 1.257 353 W HN -0.044 nan 8.180 nan 0.000 0.554 354 T N 4.019 118.098 114.554 -0.792 0.000 3.003 354 T HA 0.165 4.515 4.350 0.000 0.000 0.261 354 T C 0.796 174.977 174.700 -0.865 0.000 1.003 354 T CA 0.288 62.012 62.100 -0.626 0.000 0.917 354 T CB 0.256 68.883 68.868 -0.402 0.000 1.084 354 T HN 0.555 nan 8.240 nan 0.000 0.522 355 G N -0.451 107.316 108.800 -1.722 0.000 2.509 355 G HA2 0.465 4.426 3.960 0.000 0.000 0.269 355 G HA3 0.465 4.426 3.960 0.000 0.000 0.269 355 G C -0.767 173.976 174.900 -0.261 0.000 1.416 355 G CA -0.683 43.767 45.100 -1.084 0.000 1.052 355 G HN 0.434 nan 8.290 nan 0.000 0.542 356 Y N -1.118 119.283 120.300 0.167 0.000 2.511 356 Y HA 0.349 4.899 4.550 0.000 0.000 0.332 356 Y C 0.331 176.434 175.900 0.338 0.000 1.177 356 Y CA -0.414 57.816 58.100 0.218 0.000 1.422 356 Y CB 1.043 39.617 38.460 0.191 0.000 1.271 356 Y HN -0.003 nan 8.280 nan 0.000 0.550 357 V N 2.934 123.076 119.914 0.380 0.000 2.525 357 V HA 0.833 4.953 4.120 0.000 0.000 0.299 357 V C 0.160 176.318 176.094 0.108 0.000 1.034 357 V CA -0.186 62.257 62.300 0.237 0.000 0.863 357 V CB 1.084 33.041 31.823 0.224 0.000 0.999 357 V HN 1.064 nan 8.190 nan 0.000 0.423 358 G N 3.733 112.539 108.800 0.010 0.000 2.350 358 G HA2 0.248 4.208 3.960 0.000 0.000 0.276 358 G HA3 0.248 4.208 3.960 0.000 0.000 0.276 358 G C -1.177 173.617 174.900 -0.177 0.000 1.313 358 G CA -0.898 44.151 45.100 -0.084 0.000 0.903 358 G HN 0.352 nan 8.290 nan 0.000 0.490 359 F N 1.046 120.915 119.950 -0.135 0.000 2.444 359 F HA 0.378 4.905 4.527 0.000 0.000 0.331 359 F C 2.306 177.966 175.800 -0.234 0.000 1.167 359 F CA -0.050 57.834 58.000 -0.193 0.000 1.262 359 F CB 0.593 39.387 39.000 -0.344 0.000 1.196 359 F HN 0.411 nan 8.300 nan 0.000 0.583 360 I N 0.460 121.059 120.570 0.049 0.000 2.202 360 I HA -0.266 3.904 4.170 0.000 0.000 0.242 360 I C 2.568 178.648 176.117 -0.061 0.000 1.091 360 I CA 1.437 62.755 61.300 0.029 0.000 1.368 360 I CB -1.064 36.990 38.000 0.090 0.000 1.058 360 I HN 0.716 nan 8.210 nan 0.000 0.410 361 H N 1.661 120.740 119.070 0.015 0.000 2.353 361 H HA -0.258 4.298 4.556 0.000 0.000 0.298 361 H C 2.029 177.330 175.328 -0.044 0.000 1.103 361 H CA 2.097 58.104 56.048 -0.068 0.000 1.293 361 H CB -0.590 29.100 29.762 -0.120 0.000 1.372 361 H HN 0.342 nan 8.280 nan 0.000 0.501 362 Q N 1.243 120.679 119.800 -0.607 0.000 2.079 362 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 362 Q C 2.673 178.613 176.000 -0.100 0.000 0.974 362 Q CA 1.707 57.372 55.803 -0.230 0.000 0.840 362 Q CB -0.330 28.270 28.738 -0.228 0.000 0.898 362 Q HN 0.343 nan 8.270 nan 0.000 0.430 363 V N 0.245 120.080 119.914 -0.133 0.000 2.295 363 V HA -0.259 3.861 4.120 0.000 0.000 0.246 363 V C 2.142 178.043 176.094 -0.321 0.000 1.049 363 V CA 1.836 64.043 62.300 -0.154 0.000 1.024 363 V CB -0.474 31.335 31.823 -0.023 0.000 0.648 363 V HN 0.386 nan 8.190 nan 0.000 0.447 364 I N -1.237 119.083 120.570 -0.417 0.000 2.179 364 I HA -0.274 3.896 4.170 0.000 0.000 0.242 364 I C 2.415 178.306 176.117 -0.376 0.000 1.088 364 I CA 1.958 62.785 61.300 -0.788 0.000 1.357 364 I CB -0.501 37.054 38.000 -0.742 0.000 1.051 364 I HN 0.352 nan 8.210 nan 0.000 0.409 365 Y N 1.955 122.088 120.300 -0.279 0.000 2.145 365 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 365 Y C 2.161 177.976 175.900 -0.142 0.000 1.145 365 Y CA 1.805 59.803 58.100 -0.170 0.000 1.148 365 Y CB -0.352 38.044 38.460 -0.107 0.000 0.981 365 Y HN 0.175 nan 8.280 nan 0.000 0.507 366 D N -0.550 119.741 120.400 -0.181 0.000 2.144 366 D HA -0.150 4.490 4.640 0.000 0.000 0.200 366 D C 1.627 177.791 176.300 -0.227 0.000 0.978 366 D CA 1.288 55.156 54.000 -0.220 0.000 0.833 366 D CB -0.113 40.628 40.800 -0.098 0.000 0.961 366 D HN 0.454 nan 8.370 nan 0.000 0.470 367 N N -0.862 117.708 118.700 -0.218 0.000 2.413 367 N HA -0.090 4.650 4.740 0.000 0.000 0.193 367 N C 1.770 177.286 175.510 0.009 0.000 1.043 367 N CA 0.363 53.339 53.050 -0.125 0.000 0.910 367 N CB -0.501 37.852 38.487 -0.224 0.000 1.111 367 N HN 0.136 nan 8.380 nan 0.000 0.452 368 Y N 1.925 122.148 120.300 -0.128 0.000 2.176 368 Y HA 0.177 4.727 4.550 0.000 0.000 0.291 368 Y C 2.265 178.160 175.900 -0.009 0.000 1.122 368 Y CA 0.975 59.084 58.100 0.014 0.000 1.128 368 Y CB -0.519 37.999 38.460 0.097 0.000 1.005 368 Y HN -0.073 nan 8.280 nan 0.000 0.509 369 L N 0.203 121.337 121.223 -0.149 0.000 2.068 369 L HA -0.151 4.189 4.340 0.000 0.000 0.204 369 L C 2.429 179.168 176.870 -0.218 0.000 1.076 369 L CA 1.624 56.350 54.840 -0.189 0.000 0.753 369 L CB -0.624 41.403 42.059 -0.053 0.000 0.910 369 L HN 0.155 nan 8.230 nan 0.000 0.439 370 K N -0.245 119.891 120.400 -0.441 0.000 2.218 370 K HA -0.220 4.100 4.320 0.000 0.000 0.205 370 K C 0.703 177.156 176.600 -0.247 0.000 1.046 370 K CA 1.689 57.652 56.287 -0.541 0.000 0.933 370 K CB 0.100 32.083 32.500 -0.861 0.000 0.728 370 K HN 0.241 nan 8.250 nan 0.000 0.454 371 D N -0.469 119.819 120.400 -0.186 0.000 2.440 371 D HA 0.005 4.645 4.640 0.000 0.000 0.216 371 D C -0.448 175.786 176.300 -0.110 0.000 1.150 371 D CA -0.061 53.868 54.000 -0.119 0.000 0.832 371 D CB 0.133 40.878 40.800 -0.093 0.000 0.992 371 D HN 0.274 nan 8.370 nan 0.000 0.502 372 H N 1.356 120.288 119.070 -0.230 0.000 2.629 372 H HA -0.004 4.552 4.556 0.000 0.000 0.357 372 H C 0.788 176.037 175.328 -0.131 0.000 1.121 372 H CA 0.339 56.234 56.048 -0.254 0.000 1.406 372 H CB 1.805 31.337 29.762 -0.383 0.000 1.456 372 H HN -0.111 nan 8.280 nan 0.000 0.579 373 D N 2.736 122.909 120.400 -0.379 0.000 2.084 373 D HA -0.023 4.617 4.640 0.000 0.000 0.196 373 D C -0.301 176.052 176.300 0.088 0.000 0.985 373 D CA 1.320 55.241 54.000 -0.131 0.000 0.826 373 D CB 0.141 40.826 40.800 -0.191 0.000 0.978 373 D HN 0.579 nan 8.370 nan 0.000 0.456 374 A N -0.233 122.785 122.820 0.329 0.000 2.651 374 A HA 0.498 4.818 4.320 0.000 0.000 0.290 374 A C -2.281 175.441 177.584 0.231 0.000 1.185 374 A CA -0.975 51.218 52.037 0.260 0.000 0.746 374 A CB 1.768 20.864 19.000 0.160 0.000 1.213 374 A HN -0.047 nan 8.150 nan 0.000 0.429 375 P HA 0.034 nan 4.420 nan 0.000 0.240 375 P C 0.752 178.099 177.300 0.080 0.000 1.190 375 P CA 0.814 63.885 63.100 -0.049 0.000 0.781 375 P CB 0.470 32.170 31.700 0.001 0.000 0.931 376 E N -0.443 119.803 120.200 0.076 0.000 2.208 376 E HA -0.134 4.216 4.350 0.000 0.000 0.193 376 E C 1.113 177.762 176.600 0.081 0.000 0.988 376 E CA 0.967 57.416 56.400 0.081 0.000 0.828 376 E CB -0.796 28.936 29.700 0.054 0.000 0.763 376 E HN 0.206 nan 8.360 nan 0.000 0.478 377 D N -0.030 120.411 120.400 0.068 0.000 2.355 377 D HA 0.079 4.719 4.640 0.000 0.000 0.218 377 D C 0.036 176.354 176.300 0.031 0.000 1.004 377 D CA 0.263 54.301 54.000 0.064 0.000 0.880 377 D CB 0.197 41.051 40.800 0.089 0.000 0.911 377 D HN 0.192 nan 8.370 nan 0.000 0.528 378 I N 1.327 121.874 120.570 -0.040 0.000 2.365 378 I HA 0.115 4.285 4.170 0.000 0.000 0.291 378 I C 0.381 176.319 176.117 -0.299 0.000 1.004 378 I CA -0.512 60.659 61.300 -0.214 0.000 1.311 378 I CB 1.141 38.859 38.000 -0.471 0.000 1.401 378 I HN -0.289 nan 8.210 nan 0.000 0.491 379 E N 5.767 125.860 120.200 -0.179 0.000 2.223 379 E HA 0.189 4.539 4.350 0.000 0.000 0.282 379 E C -1.481 174.927 176.600 -0.319 0.000 1.046 379 E CA -0.212 56.128 56.400 -0.100 0.000 0.857 379 E CB 0.629 30.350 29.700 0.036 0.000 1.055 379 E HN 0.328 nan 8.360 nan 0.000 0.409 380 Y N 2.711 122.985 120.300 -0.043 0.000 2.404 380 Y HA 0.218 4.768 4.550 0.000 0.000 0.344 380 Y C -0.337 175.514 175.900 -0.082 0.000 0.970 380 Y CA -0.480 57.606 58.100 -0.023 0.000 1.180 380 Y CB 0.327 38.783 38.460 -0.005 0.000 1.138 380 Y HN 0.483 nan 8.280 nan 0.000 0.510 384 G N 4.990 113.781 108.800 -0.016 0.000 2.341 384 G HA2 0.471 4.431 3.960 0.000 0.000 0.293 384 G HA3 0.471 4.431 3.960 0.000 0.000 0.293 384 G C -3.504 171.448 174.900 0.088 0.000 1.298 384 G CA -0.570 44.552 45.100 0.036 0.000 0.868 384 G HN 0.603 nan 8.290 nan 0.000 0.540 385 P HA 0.282 nan 4.420 nan 0.000 0.269 385 P C 1.415 178.783 177.300 0.113 0.000 1.209 385 P CA 0.599 63.768 63.100 0.115 0.000 0.776 385 P CB 0.809 32.572 31.700 0.104 0.000 0.876 386 G N 3.403 112.272 108.800 0.116 0.000 2.679 386 G HA2 -0.195 3.765 3.960 0.000 0.000 0.222 386 G HA3 -0.195 3.765 3.960 0.000 0.000 0.222 386 G C -1.450 173.464 174.900 0.023 0.000 1.164 386 G CA 0.741 45.892 45.100 0.084 0.000 0.769 386 G HN 0.451 nan 8.290 nan 0.000 0.610 390 N N 1.178 119.736 118.700 -0.237 0.000 2.376 390 N HA 0.119 4.859 4.740 0.000 0.000 0.177 390 N C 1.801 177.134 175.510 -0.294 0.000 1.024 390 N CA 1.367 54.270 53.050 -0.244 0.000 0.893 390 N CB -0.283 38.104 38.487 -0.167 0.000 0.980 390 N HN 0.582 nan 8.380 nan 0.000 0.439 391 A N 0.762 123.387 122.820 -0.326 0.000 1.933 391 A HA -0.061 4.259 4.320 0.000 0.000 0.218 391 A C 2.394 179.591 177.584 -0.645 0.000 1.175 391 A CA 1.114 52.803 52.037 -0.580 0.000 0.628 391 A CB -0.661 17.928 19.000 -0.686 0.000 0.814 391 A HN 0.084 nan 8.150 nan 0.000 0.444 392 V N -0.032 119.645 119.914 -0.395 0.000 2.427 392 V HA -0.245 3.875 4.120 0.000 0.000 0.248 392 V C 2.424 178.318 176.094 -0.332 0.000 1.051 392 V CA 2.317 64.438 62.300 -0.298 0.000 1.048 392 V CB -0.578 31.130 31.823 -0.191 0.000 0.666 392 V HN 0.554 nan 8.190 nan 0.000 0.456 393 K N 0.171 120.369 120.400 -0.337 0.000 2.103 393 K HA 0.039 4.359 4.320 0.000 0.000 0.204 393 K C 1.397 177.826 176.600 -0.286 0.000 1.052 393 K CA 0.843 56.947 56.287 -0.305 0.000 0.945 393 K CB -0.457 31.873 32.500 -0.285 0.000 0.722 393 K HN 0.557 nan 8.250 nan 0.000 0.443 397 E N 1.762 121.832 120.200 -0.217 0.000 2.015 397 E HA -0.188 4.162 4.350 0.000 0.000 0.191 397 E C 1.568 178.080 176.600 -0.145 0.000 0.991 397 E CA 2.255 58.553 56.400 -0.169 0.000 0.802 397 E CB -0.113 29.489 29.700 -0.164 0.000 0.759 397 E HN 0.411 nan 8.360 nan 0.000 0.447 398 N N -0.122 118.479 118.700 -0.164 0.000 2.149 398 N HA -0.184 4.556 4.740 0.000 0.000 0.188 398 N C 1.907 177.349 175.510 -0.112 0.000 1.019 398 N CA 1.342 54.307 53.050 -0.140 0.000 0.857 398 N CB -0.175 38.208 38.487 -0.174 0.000 0.997 398 N HN 0.270 nan 8.380 nan 0.000 0.426 399 L N 0.535 121.680 121.223 -0.129 0.000 2.191 399 L HA 0.019 4.359 4.340 0.000 0.000 0.212 399 L C 1.366 178.212 176.870 -0.040 0.000 1.103 399 L CA 2.136 56.941 54.840 -0.058 0.000 0.769 399 L CB -0.845 41.182 42.059 -0.052 0.000 0.908 399 L HN 0.459 nan 8.230 nan 0.000 0.438 400 G N -1.389 107.370 108.800 -0.068 0.000 2.176 400 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 400 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 400 G C 0.358 175.230 174.900 -0.046 0.000 0.986 400 G CA 0.340 45.410 45.100 -0.050 0.000 0.643 400 G HN 0.926 nan 8.290 nan 0.000 0.522 401 V N 0.089 119.963 119.914 -0.066 0.000 2.637 401 V HA 0.650 4.770 4.120 0.000 0.000 0.296 401 V C -1.386 174.670 176.094 -0.064 0.000 1.046 401 V CA -1.469 60.805 62.300 -0.043 0.000 1.066 401 V CB 0.701 32.499 31.823 -0.042 0.000 0.968 401 V HN 0.103 nan 8.190 nan 0.000 0.483 402 P HA 0.258 nan 4.420 nan 0.000 0.268 402 P C 0.628 177.880 177.300 -0.080 0.000 1.205 402 P CA -0.244 62.827 63.100 -0.048 0.000 0.771 402 P CB 0.400 32.086 31.700 -0.023 0.000 0.858 403 R N 1.437 121.881 120.500 -0.092 0.000 2.159 403 R HA -0.080 4.260 4.340 0.000 0.000 0.237 403 R C 1.079 177.285 176.300 -0.155 0.000 1.131 403 R CA 1.015 57.043 56.100 -0.119 0.000 0.982 403 R CB -0.908 29.334 30.300 -0.097 0.000 0.868 403 R HN 0.658 nan 8.270 nan 0.000 0.453 407 F N 6.015 125.993 119.950 0.046 0.000 2.361 407 F HA 0.531 5.058 4.527 0.000 0.000 0.364 407 F C -0.391 175.736 175.800 0.545 0.000 1.117 407 F CA -0.384 57.747 58.000 0.219 0.000 1.071 407 F CB 1.340 40.349 39.000 0.016 0.000 1.188 407 F HN 0.403 nan 8.300 nan 0.000 0.464 408 F N 3.432 123.599 119.950 0.362 0.000 2.445 408 F HA 0.358 4.885 4.527 0.000 0.000 0.348 408 F C -0.395 175.381 175.800 -0.040 0.000 1.125 408 F CA -1.006 57.077 58.000 0.138 0.000 0.983 408 F CB 0.662 39.686 39.000 0.040 0.000 1.198 408 F HN 0.323 nan 8.300 nan 0.000 0.436 409 D N 5.161 125.064 120.400 -0.828 0.000 2.374 409 D HA 0.035 4.675 4.640 0.000 0.000 0.240 409 D C -0.739 174.908 176.300 -1.089 0.000 1.229 409 D CA 0.147 53.559 54.000 -0.979 0.000 0.895 409 D CB 0.438 40.523 40.800 -1.192 0.000 1.046 409 D HN 0.394 nan 8.370 nan 0.000 0.498 410 D N 3.589 123.449 120.400 -0.899 0.000 2.336 410 D HA 0.015 4.655 4.640 0.000 0.000 0.249 410 D C 0.687 176.917 176.300 -0.116 0.000 1.213 410 D CA -0.204 53.383 54.000 -0.688 0.000 0.870 410 D CB 0.207 40.748 40.800 -0.432 0.000 1.076 410 D HN 0.452 nan 8.370 nan 0.000 0.483 411 F N 2.272 122.055 119.950 -0.279 0.000 2.558 411 F HA 0.100 4.627 4.527 0.000 0.000 0.298 411 F C 1.837 177.542 175.800 -0.159 0.000 1.119 411 F CA 0.214 58.095 58.000 -0.197 0.000 1.451 411 F CB 0.378 39.315 39.000 -0.105 0.000 1.091 411 F HN 0.582 nan 8.300 nan 0.000 0.563 412 G N 0.000 108.843 108.800 0.071 0.000 5.446 412 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 412 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 412 G CA 0.000 45.115 45.100 0.026 0.000 0.502 412 G HN 0.000 nan 8.290 nan 0.000 0.925