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 1kkl_1_C DATA FIRST_RESID 134 DATA SEQUENCE AERRSMHGVL VDIYGLGVLI TGDSGVGKSE TALELVQRGH RLIADDRVDV DATA SEQUENCE YQQDEQTIVG AAPPILSHLL EIRGLGIIDV MNLFGAGAVR EDTTISLIVH DATA SEQUENCE LENWTPDXXX XXXXXXEQTQ LIFDVPVPKI TVPVKVGRNL AIIIEVAAMN DATA SEQUENCE FRAKSMGYDA TKTFEKNLNH LIEHNEE 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 134 A HA 0.000 nan 4.320 nan 0.000 0.244 134 A C 0.000 177.513 177.584 -0.118 0.000 1.274 134 A CA 0.000 51.938 52.037 -0.164 0.000 0.836 134 A CB 0.000 18.885 19.000 -0.192 0.000 0.831 135 E N 1.489 121.612 120.200 -0.128 0.000 2.156 135 E HA 0.757 5.107 4.350 -0.001 0.000 0.279 135 E C -0.294 176.346 176.600 0.067 0.000 0.965 135 E CA -0.551 55.818 56.400 -0.051 0.000 0.789 135 E CB 1.169 30.819 29.700 -0.083 0.000 1.098 135 E HN 0.735 nan 8.360 nan 0.000 0.397 136 R N 1.056 121.695 120.500 0.232 0.000 2.778 136 R HA 0.779 5.119 4.340 -0.001 0.000 0.277 136 R C -0.345 176.180 176.300 0.376 0.000 0.977 136 R CA -0.778 55.552 56.100 0.383 0.000 0.950 136 R CB 2.242 32.675 30.300 0.222 0.000 1.165 136 R HN 0.573 nan 8.270 nan 0.000 0.474 137 R N 0.252 120.931 120.500 0.298 0.000 2.725 137 R HA 0.395 4.735 4.340 -0.001 0.000 0.277 137 R C -1.120 175.194 176.300 0.024 0.000 0.987 137 R CA -0.762 55.367 56.100 0.048 0.000 0.901 137 R CB 2.616 32.763 30.300 -0.256 0.000 1.207 137 R HN 0.474 nan 8.270 nan 0.000 0.463 138 S N 2.792 118.496 115.700 0.008 0.000 2.429 138 S HA 0.484 4.954 4.470 -0.001 0.000 0.302 138 S C -0.246 174.355 174.600 0.002 0.000 1.115 138 S CA -0.603 57.608 58.200 0.019 0.000 1.095 138 S CB 0.903 64.122 63.200 0.032 0.000 0.987 138 S HN 0.337 nan 8.310 nan 0.000 0.474 139 M N 2.325 121.929 119.600 0.006 0.000 2.537 139 M HA 0.357 4.836 4.480 -0.001 0.000 0.324 139 M C -0.562 175.779 176.300 0.069 0.000 1.187 139 M CA -0.776 54.533 55.300 0.014 0.000 0.993 139 M CB 1.273 33.858 32.600 -0.025 0.000 1.666 139 M HN 0.668 nan 8.290 nan 0.000 0.461 140 H N 0.534 119.596 119.070 -0.014 0.000 2.594 140 H HA 0.692 5.248 4.556 -0.001 0.000 0.304 140 H C -0.364 174.965 175.328 0.002 0.000 1.068 140 H CA 0.549 56.596 56.048 -0.003 0.000 1.308 140 H CB 0.459 30.222 29.762 0.001 0.000 1.409 140 H HN 0.759 nan 8.280 nan 0.000 0.460 141 G N 2.229 110.764 108.800 -0.441 0.000 2.333 141 G HA2 0.309 4.268 3.960 -0.001 0.000 0.288 141 G HA3 0.309 4.268 3.960 -0.001 0.000 0.288 141 G C -1.973 172.805 174.900 -0.204 0.000 1.286 141 G CA -0.224 44.654 45.100 -0.369 0.000 0.865 141 G HN 0.587 nan 8.290 nan 0.000 0.506 142 V N 0.654 120.482 119.914 -0.143 0.000 2.531 142 V HA 0.611 4.730 4.120 -0.001 0.000 0.301 142 V C -0.243 175.805 176.094 -0.077 0.000 1.034 142 V CA -0.595 61.651 62.300 -0.090 0.000 0.865 142 V CB 1.609 33.383 31.823 -0.082 0.000 0.995 142 V HN 0.720 nan 8.190 nan 0.000 0.424 143 L N 6.505 127.695 121.223 -0.056 0.000 2.265 143 L HA 0.733 5.072 4.340 -0.001 0.000 0.289 143 L C -0.519 176.319 176.870 -0.053 0.000 1.033 143 L CA -0.472 54.334 54.840 -0.056 0.000 0.814 143 L CB 1.434 43.469 42.059 -0.041 0.000 1.203 143 L HN 0.668 nan 8.230 nan 0.000 0.423 144 V N 0.471 120.340 119.914 -0.076 0.000 2.864 144 V HA 0.539 4.659 4.120 -0.001 0.000 0.314 144 V C -0.776 175.263 176.094 -0.092 0.000 1.073 144 V CA -0.898 61.355 62.300 -0.078 0.000 0.956 144 V CB 2.037 33.800 31.823 -0.101 0.000 1.023 144 V HN 0.635 nan 8.190 nan 0.000 0.435 145 D N 2.860 123.219 120.400 -0.068 0.000 2.396 145 D HA 0.459 5.098 4.640 -0.001 0.000 0.225 145 D C -0.552 175.693 176.300 -0.092 0.000 1.121 145 D CA -0.162 53.802 54.000 -0.060 0.000 0.853 145 D CB 0.565 41.354 40.800 -0.018 0.000 1.043 145 D HN 0.629 nan 8.370 nan 0.000 0.500 146 I N 4.657 125.118 120.570 -0.180 0.000 2.355 146 I HA 0.186 4.356 4.170 -0.001 0.000 0.288 146 I C -0.070 175.965 176.117 -0.137 0.000 0.999 146 I CA -0.868 60.189 61.300 -0.405 0.000 1.163 146 I CB 0.779 38.432 38.000 -0.579 0.000 1.316 146 I HN 0.447 nan 8.210 nan 0.000 0.454 147 Y N 5.029 125.370 120.300 0.068 0.000 3.491 147 Y HA -0.308 4.242 4.550 -0.001 0.000 0.215 147 Y C 1.614 177.538 175.900 0.040 0.000 1.219 147 Y CA 0.562 58.705 58.100 0.072 0.000 1.485 147 Y CB -1.454 37.037 38.460 0.051 0.000 1.450 147 Y HN 1.002 nan 8.280 nan 0.000 0.603 148 G N -0.741 108.144 108.800 0.141 0.000 2.225 148 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.254 148 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.254 148 G C 0.023 174.953 174.900 0.049 0.000 0.988 148 G CA 0.182 45.336 45.100 0.090 0.000 0.625 148 G HN 0.379 nan 8.290 nan 0.000 0.527 149 L N 1.534 122.773 121.223 0.027 0.000 2.289 149 L HA 0.614 4.954 4.340 -0.001 0.000 0.285 149 L C 1.238 178.049 176.870 -0.098 0.000 1.049 149 L CA -0.376 54.435 54.840 -0.048 0.000 0.804 149 L CB 1.606 43.605 42.059 -0.100 0.000 1.195 149 L HN 0.176 nan 8.230 nan 0.000 0.428 150 G N 3.343 112.081 108.800 -0.104 0.000 2.356 150 G HA2 0.409 4.368 3.960 -0.001 0.000 0.273 150 G HA3 0.409 4.368 3.960 -0.001 0.000 0.273 150 G C -0.502 174.306 174.900 -0.153 0.000 1.213 150 G CA -0.180 44.857 45.100 -0.106 0.000 0.955 150 G HN 0.328 nan 8.290 nan 0.000 0.454 151 V N 4.444 124.269 119.914 -0.148 0.000 2.378 151 V HA 0.286 4.406 4.120 -0.001 0.000 0.288 151 V C -0.206 175.816 176.094 -0.121 0.000 1.016 151 V CA -0.877 61.327 62.300 -0.160 0.000 0.840 151 V CB 1.410 33.127 31.823 -0.177 0.000 0.994 151 V HN 0.663 nan 8.190 nan 0.000 0.431 152 L N 6.855 128.015 121.223 -0.105 0.000 2.257 152 L HA 0.542 4.882 4.340 -0.001 0.000 0.290 152 L C -0.385 176.440 176.870 -0.076 0.000 1.044 152 L CA 0.156 54.946 54.840 -0.083 0.000 0.810 152 L CB 0.713 42.731 42.059 -0.069 0.000 1.193 152 L HN 0.410 nan 8.230 nan 0.000 0.425 153 I N 5.031 125.550 120.570 -0.085 0.000 2.304 153 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 153 I C 0.672 176.732 176.117 -0.095 0.000 1.018 153 I CA -0.111 61.139 61.300 -0.085 0.000 1.260 153 I CB 0.787 38.729 38.000 -0.097 0.000 1.390 153 I HN 0.713 nan 8.210 nan 0.000 0.475 154 T N 2.105 116.630 114.554 -0.049 0.000 2.938 154 T HA 0.945 5.295 4.350 -0.001 0.000 0.285 154 T C 0.082 174.748 174.700 -0.057 0.000 1.028 154 T CA -0.790 61.302 62.100 -0.015 0.000 1.005 154 T CB 2.421 71.370 68.868 0.136 0.000 1.157 154 T HN 1.020 nan 8.240 nan 0.000 0.550 155 G N 0.443 109.252 108.800 0.015 0.000 2.326 155 G HA2 0.318 4.278 3.960 -0.001 0.000 0.478 155 G HA3 0.318 4.278 3.960 -0.001 0.000 0.478 155 G C -1.508 173.431 174.900 0.064 0.000 1.551 155 G CA -1.092 43.955 45.100 -0.088 0.000 0.946 155 G HN 0.860 nan 8.290 nan 0.000 0.671 156 D N 0.453 120.910 120.400 0.095 0.000 2.601 156 D HA 0.315 4.954 4.640 -0.001 0.000 0.229 156 D C 1.202 177.574 176.300 0.121 0.000 1.140 156 D CA 1.201 55.270 54.000 0.115 0.000 0.862 156 D CB 0.932 41.774 40.800 0.070 0.000 1.192 156 D HN 0.571 nan 8.370 nan 0.000 0.480 157 S N 0.943 116.731 115.700 0.147 0.000 2.552 157 S HA 0.345 4.814 4.470 -0.001 0.000 0.289 157 S C 1.372 176.012 174.600 0.067 0.000 1.304 157 S CA 0.624 58.907 58.200 0.138 0.000 1.063 157 S CB 0.136 63.365 63.200 0.049 0.000 0.848 157 S HN 0.749 nan 8.310 nan 0.000 0.499 158 G N 2.774 111.608 108.800 0.056 0.000 2.213 158 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.226 158 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.226 158 G C 0.758 175.670 174.900 0.021 0.000 0.992 158 G CA 0.194 45.313 45.100 0.032 0.000 0.632 158 G HN 1.117 nan 8.290 nan 0.000 0.511 159 V N 1.058 120.982 119.914 0.016 0.000 2.970 159 V HA 0.425 4.545 4.120 -0.001 0.000 0.260 159 V C 1.939 178.026 176.094 -0.012 0.000 1.100 159 V CA 2.883 65.179 62.300 -0.006 0.000 1.122 159 V CB -0.297 31.505 31.823 -0.035 0.000 0.721 159 V HN 2.280 nan 8.190 nan 0.000 0.483 160 G N 0.136 108.934 108.800 -0.004 0.000 2.207 160 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 160 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 160 G C 0.548 175.434 174.900 -0.024 0.000 1.053 160 G CA 0.455 45.550 45.100 -0.008 0.000 0.764 160 G HN 0.472 nan 8.290 nan 0.000 0.495 161 K N 0.132 120.513 120.400 -0.032 0.000 2.032 161 K HA -0.070 4.249 4.320 -0.001 0.000 0.209 161 K C 2.654 179.228 176.600 -0.043 0.000 1.048 161 K CA 1.715 57.968 56.287 -0.057 0.000 0.927 161 K CB -0.235 32.210 32.500 -0.092 0.000 0.712 161 K HN 0.336 nan 8.250 nan 0.000 0.441 162 S N 1.192 116.879 115.700 -0.022 0.000 2.356 162 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 162 S C 1.833 176.427 174.600 -0.010 0.000 1.032 162 S CA 1.455 59.650 58.200 -0.009 0.000 1.005 162 S CB -0.173 63.033 63.200 0.011 0.000 0.867 162 S HN 0.272 nan 8.310 nan 0.000 0.449 163 E N 0.886 121.081 120.200 -0.007 0.000 2.077 163 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 163 E C 2.302 178.889 176.600 -0.022 0.000 0.989 163 E CA 1.498 57.894 56.400 -0.007 0.000 0.800 163 E CB -0.744 28.955 29.700 -0.003 0.000 0.746 163 E HN 0.369 nan 8.360 nan 0.000 0.452 164 T N 0.406 114.942 114.554 -0.030 0.000 2.746 164 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 164 T C 1.914 176.583 174.700 -0.052 0.000 1.039 164 T CA 1.393 63.468 62.100 -0.042 0.000 1.142 164 T CB -0.407 68.432 68.868 -0.049 0.000 0.866 164 T HN 0.300 nan 8.240 nan 0.000 0.444 165 A N 1.246 124.035 122.820 -0.052 0.000 1.933 165 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 165 A C 2.225 179.768 177.584 -0.068 0.000 1.175 165 A CA 1.266 53.267 52.037 -0.059 0.000 0.628 165 A CB -0.778 18.193 19.000 -0.048 0.000 0.814 165 A HN 0.412 nan 8.150 nan 0.000 0.444 166 L N 0.131 121.322 121.223 -0.054 0.000 2.046 166 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 166 L C 2.220 179.011 176.870 -0.132 0.000 1.077 166 L CA 2.698 57.495 54.840 -0.072 0.000 0.747 166 L CB -0.630 41.422 42.059 -0.011 0.000 0.896 166 L HN 0.600 nan 8.230 nan 0.000 0.432 167 E N -0.920 119.227 120.200 -0.087 0.000 2.204 167 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 167 E C 2.183 178.726 176.600 -0.096 0.000 0.989 167 E CA 0.843 57.189 56.400 -0.089 0.000 0.824 167 E CB -0.090 29.580 29.700 -0.051 0.000 0.756 167 E HN 0.607 nan 8.360 nan 0.000 0.477 168 L N 0.343 121.522 121.223 -0.074 0.000 2.109 168 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 168 L C 2.674 179.510 176.870 -0.056 0.000 1.086 168 L CA 0.853 55.696 54.840 0.005 0.000 0.760 168 L CB -0.370 41.679 42.059 -0.017 0.000 0.910 168 L HN 0.202 nan 8.230 nan 0.000 0.437 169 V N -2.344 117.461 119.914 -0.182 0.000 2.515 169 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 169 V C 2.118 177.950 176.094 -0.438 0.000 1.058 169 V CA 1.337 63.462 62.300 -0.292 0.000 1.064 169 V CB -0.456 31.153 31.823 -0.357 0.000 0.675 169 V HN 0.484 nan 8.190 nan 0.000 0.461 170 Q N 0.290 119.805 119.800 -0.474 0.000 2.170 170 Q HA -0.090 4.249 4.340 -0.001 0.000 0.203 170 Q C 2.281 178.127 176.000 -0.258 0.000 0.976 170 Q CA 1.666 57.219 55.803 -0.416 0.000 0.858 170 Q CB -0.150 28.413 28.738 -0.292 0.000 0.907 170 Q HN 0.666 nan 8.270 nan 0.000 0.433 171 R N -0.600 119.757 120.500 -0.239 0.000 2.323 171 R HA 0.037 4.376 4.340 -0.001 0.000 0.198 171 R C 0.842 176.871 176.300 -0.451 0.000 0.988 171 R CA 0.613 56.563 56.100 -0.250 0.000 1.041 171 R CB 0.306 30.511 30.300 -0.157 0.000 0.926 171 R HN 0.327 nan 8.270 nan 0.000 0.476 172 G N 0.942 109.474 108.800 -0.448 0.000 2.135 172 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.183 172 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.183 172 G C -0.235 174.332 174.900 -0.555 0.000 1.004 172 G CA -0.528 44.302 45.100 -0.450 0.000 0.677 172 G HN 0.343 nan 8.290 nan 0.000 0.512 173 H N -0.482 118.471 119.070 -0.194 0.000 2.615 173 H HA 0.674 5.230 4.556 -0.001 0.000 0.346 173 H C 0.444 175.684 175.328 -0.147 0.000 1.200 173 H CA -0.451 55.482 56.048 -0.193 0.000 1.264 173 H CB 1.054 30.672 29.762 -0.239 0.000 1.699 173 H HN 0.194 nan 8.280 nan 0.000 0.567 174 R N 0.813 121.326 120.500 0.023 0.000 2.294 174 R HA 0.230 4.570 4.340 -0.001 0.000 0.319 174 R C -0.602 175.686 176.300 -0.019 0.000 0.984 174 R CA -0.877 55.214 56.100 -0.014 0.000 0.861 174 R CB 1.007 31.303 30.300 -0.006 0.000 1.104 174 R HN 0.218 nan 8.270 nan 0.000 0.451 175 L N 4.370 125.580 121.223 -0.022 0.000 2.281 175 L HA 0.260 4.599 4.340 -0.001 0.000 0.285 175 L C -0.093 176.788 176.870 0.018 0.000 1.074 175 L CA 0.448 55.282 54.840 -0.009 0.000 0.817 175 L CB 0.672 42.730 42.059 -0.000 0.000 1.168 175 L HN 0.709 nan 8.230 nan 0.000 0.434 176 I N 4.365 124.943 120.570 0.014 0.000 2.681 176 I HA 0.442 4.612 4.170 -0.001 0.000 0.247 176 I C 0.624 176.768 176.117 0.045 0.000 1.091 176 I CA 1.054 62.374 61.300 0.033 0.000 1.442 176 I CB -0.238 37.769 38.000 0.012 0.000 1.219 176 I HN 0.740 nan 8.210 nan 0.000 0.451 177 A N -0.124 122.709 122.820 0.023 0.000 2.455 177 A HA 0.601 4.920 4.320 -0.001 0.000 0.300 177 A C -1.650 175.940 177.584 0.011 0.000 1.040 177 A CA -0.444 51.609 52.037 0.026 0.000 0.697 177 A CB 1.093 20.107 19.000 0.024 0.000 1.265 177 A HN 0.116 nan 8.150 nan 0.000 0.407 178 D N 1.774 122.187 120.400 0.022 0.000 2.308 178 D HA 0.503 5.142 4.640 -0.001 0.000 0.242 178 D C 0.574 176.890 176.300 0.026 0.000 1.059 178 D CA 0.719 54.726 54.000 0.013 0.000 0.830 178 D CB 1.226 42.041 40.800 0.026 0.000 1.161 178 D HN 0.554 nan 8.370 nan 0.000 0.494 179 D N 2.128 122.535 120.400 0.012 0.000 3.507 179 D HA -0.238 4.401 4.640 -0.001 0.000 0.208 179 D C -0.152 176.222 176.300 0.124 0.000 1.223 179 D CA 1.262 55.310 54.000 0.080 0.000 2.248 179 D CB -0.509 40.359 40.800 0.114 0.000 1.247 179 D HN 0.584 nan 8.370 nan 0.000 0.475 180 R N 0.733 121.281 120.500 0.081 0.000 2.337 180 R HA 0.560 4.900 4.340 -0.001 0.000 0.319 180 R C -1.156 175.170 176.300 0.044 0.000 0.954 180 R CA -0.503 55.642 56.100 0.075 0.000 0.840 180 R CB 1.307 31.645 30.300 0.064 0.000 1.164 180 R HN -0.045 nan 8.270 nan 0.000 0.472 181 V N 4.531 124.465 119.914 0.033 0.000 2.334 181 V HA 0.192 4.311 4.120 -0.001 0.000 0.281 181 V C -0.573 175.542 176.094 0.036 0.000 1.016 181 V CA -0.851 61.463 62.300 0.022 0.000 0.832 181 V CB 1.379 33.199 31.823 -0.004 0.000 0.999 181 V HN 0.730 nan 8.190 nan 0.000 0.439 182 D N 4.226 124.661 120.400 0.058 0.000 2.336 182 D HA 0.349 4.989 4.640 -0.001 0.000 0.249 182 D C 0.101 176.476 176.300 0.125 0.000 1.213 182 D CA 0.263 54.319 54.000 0.093 0.000 0.870 182 D CB 1.717 42.581 40.800 0.107 0.000 1.076 182 D HN 0.496 nan 8.370 nan 0.000 0.483 183 V N 1.046 121.045 119.914 0.142 0.000 2.850 183 V HA 0.840 4.959 4.120 -0.001 0.000 0.315 183 V C -0.905 175.465 176.094 0.460 0.000 1.064 183 V CA -0.866 61.539 62.300 0.174 0.000 0.979 183 V CB 1.559 33.436 31.823 0.090 0.000 1.039 183 V HN 0.428 nan 8.190 nan 0.000 0.452 184 Y N 0.147 120.638 120.300 0.319 0.000 2.482 184 Y HA 0.591 5.141 4.550 -0.001 0.000 0.334 184 Y C -0.657 175.237 175.900 -0.010 0.000 1.091 184 Y CA -1.231 56.967 58.100 0.164 0.000 1.027 184 Y CB 1.494 39.969 38.460 0.025 0.000 1.306 184 Y HN 0.876 nan 8.280 nan 0.000 0.446 185 Q N 3.567 123.236 119.800 -0.218 0.000 2.286 185 Q HA 0.088 4.427 4.340 -0.001 0.000 0.267 185 Q C 0.550 176.575 176.000 0.042 0.000 1.028 185 Q CA 0.021 55.749 55.803 -0.124 0.000 0.901 185 Q CB 1.243 29.819 28.738 -0.270 0.000 1.183 185 Q HN 1.013 nan 8.270 nan 0.000 0.392 186 Q N 3.214 123.032 119.800 0.030 0.000 2.408 186 Q HA 0.004 4.343 4.340 -0.001 0.000 0.205 186 Q C -0.665 175.368 176.000 0.056 0.000 0.919 186 Q CA 0.880 56.755 55.803 0.119 0.000 0.932 186 Q CB 0.558 29.340 28.738 0.074 0.000 1.058 186 Q HN 0.854 nan 8.270 nan 0.000 0.517 187 D N -4.026 116.386 120.400 0.021 0.000 2.896 187 D HA -0.082 4.557 4.640 -0.001 0.000 0.326 187 D C 0.187 176.494 176.300 0.012 0.000 1.348 187 D CA 0.429 54.438 54.000 0.014 0.000 0.746 187 D CB -0.147 40.665 40.800 0.020 0.000 1.307 187 D HN -0.082 nan 8.370 nan 0.000 0.447 188 E N -0.657 119.551 120.200 0.014 0.000 2.267 188 E HA -0.153 4.197 4.350 -0.001 0.000 0.197 188 E C 1.457 178.073 176.600 0.025 0.000 0.998 188 E CA 2.365 58.776 56.400 0.019 0.000 0.830 188 E CB -0.773 28.937 29.700 0.017 0.000 0.751 188 E HN 0.517 nan 8.360 nan 0.000 0.491 189 Q N -1.196 118.619 119.800 0.024 0.000 2.086 189 Q HA 0.289 4.629 4.340 -0.001 0.000 0.220 189 Q C -0.399 175.617 176.000 0.026 0.000 0.792 189 Q CA -0.056 55.764 55.803 0.029 0.000 1.062 189 Q CB 1.204 29.959 28.738 0.029 0.000 1.198 189 Q HN 0.158 nan 8.270 nan 0.000 0.466 190 T N 0.691 115.256 114.554 0.017 0.000 2.921 190 T HA 0.583 4.933 4.350 -0.001 0.000 0.297 190 T C -1.199 173.487 174.700 -0.024 0.000 1.013 190 T CA -0.432 61.667 62.100 -0.001 0.000 0.990 190 T CB 1.561 70.425 68.868 -0.005 0.000 1.023 190 T HN -0.004 nan 8.240 nan 0.000 0.447 191 I N 3.041 123.586 120.570 -0.042 0.000 2.406 191 I HA 0.507 4.676 4.170 -0.001 0.000 0.290 191 I C -0.560 175.452 176.117 -0.176 0.000 0.999 191 I CA -0.598 60.659 61.300 -0.072 0.000 1.124 191 I CB 1.825 39.828 38.000 0.004 0.000 1.289 191 I HN 0.377 nan 8.210 nan 0.000 0.441 192 V N 5.711 125.388 119.914 -0.394 0.000 2.483 192 V HA 0.869 4.989 4.120 -0.001 0.000 0.295 192 V C 0.437 176.329 176.094 -0.337 0.000 1.035 192 V CA -0.504 61.529 62.300 -0.444 0.000 0.896 192 V CB 1.532 32.910 31.823 -0.743 0.000 0.986 192 V HN 0.837 nan 8.190 nan 0.000 0.447 193 G N 1.990 110.701 108.800 -0.149 0.000 2.537 193 G HA2 0.917 4.877 3.960 -0.001 0.000 0.308 193 G HA3 0.917 4.877 3.960 -0.001 0.000 0.308 193 G C -0.916 173.988 174.900 0.007 0.000 1.237 193 G CA -0.114 44.957 45.100 -0.049 0.000 0.968 193 G HN 1.230 nan 8.290 nan 0.000 0.481 194 A N -0.924 121.924 122.820 0.046 0.000 2.564 194 A HA 0.917 5.237 4.320 -0.001 0.000 0.291 194 A C -0.766 176.851 177.584 0.055 0.000 1.102 194 A CA -0.020 52.053 52.037 0.061 0.000 0.660 194 A CB 0.835 19.892 19.000 0.095 0.000 1.283 194 A HN 2.212 nan 8.150 nan 0.000 0.430 195 A N 0.648 123.498 122.820 0.050 0.000 2.324 195 A HA 0.821 5.140 4.320 -0.001 0.000 0.330 195 A C -2.780 174.824 177.584 0.033 0.000 1.165 195 A CA -1.708 50.354 52.037 0.041 0.000 0.813 195 A CB 0.082 19.105 19.000 0.040 0.000 1.197 195 A HN 0.467 nan 8.150 nan 0.000 0.484 196 P HA 0.176 nan 4.420 nan 0.000 0.268 196 P C -1.981 175.322 177.300 0.005 0.000 1.204 196 P CA -0.900 62.214 63.100 0.024 0.000 0.768 196 P CB 0.247 31.962 31.700 0.025 0.000 0.842 197 P HA -0.243 nan 4.420 nan 0.000 0.220 197 P C 1.380 178.658 177.300 -0.035 0.000 1.155 197 P CA 1.070 64.152 63.100 -0.029 0.000 0.880 197 P CB -0.238 31.448 31.700 -0.023 0.000 0.790 198 I N -1.708 118.853 120.570 -0.016 0.000 2.454 198 I HA -0.173 3.997 4.170 -0.001 0.000 0.254 198 I C 1.699 177.812 176.117 -0.007 0.000 1.156 198 I CA 1.591 62.884 61.300 -0.011 0.000 1.433 198 I CB -0.397 37.603 38.000 -0.000 0.000 1.082 198 I HN -0.116 nan 8.210 nan 0.000 0.432 199 L N -1.006 120.216 121.223 -0.001 0.000 2.616 199 L HA 0.188 4.528 4.340 -0.001 0.000 0.229 199 L C 1.167 178.045 176.870 0.013 0.000 1.110 199 L CA -0.104 54.744 54.840 0.013 0.000 0.884 199 L CB -0.307 41.767 42.059 0.026 0.000 1.115 199 L HN 0.044 nan 8.230 nan 0.000 0.481 200 S N 0.058 115.738 115.700 -0.032 0.000 2.626 200 S HA -0.114 4.355 4.470 -0.001 0.000 0.303 200 S C 0.910 175.492 174.600 -0.031 0.000 1.256 200 S CA 0.232 58.382 58.200 -0.084 0.000 1.069 200 S CB -0.234 62.809 63.200 -0.261 0.000 0.807 200 S HN 0.574 nan 8.310 nan 0.000 0.500 201 H N 0.301 119.389 119.070 0.030 0.000 3.882 201 H HA -0.164 4.391 4.556 -0.001 0.000 0.165 201 H C -0.122 175.231 175.328 0.042 0.000 0.896 201 H CA 1.343 57.413 56.048 0.037 0.000 1.243 201 H CB -2.134 27.649 29.762 0.035 0.000 0.958 201 H HN 0.561 nan 8.280 nan 0.000 0.400 202 L N 0.887 122.199 121.223 0.150 0.000 2.379 202 L HA 0.547 4.887 4.340 -0.001 0.000 0.269 202 L C 0.522 177.439 176.870 0.078 0.000 1.084 202 L CA -0.432 54.467 54.840 0.099 0.000 0.802 202 L CB 1.411 43.511 42.059 0.068 0.000 1.175 202 L HN -0.024 nan 8.230 nan 0.000 0.448 203 L N 2.029 123.294 121.223 0.069 0.000 2.431 203 L HA 0.422 4.762 4.340 -0.001 0.000 0.266 203 L C -0.631 176.269 176.870 0.049 0.000 0.978 203 L CA -0.495 54.379 54.840 0.056 0.000 0.822 203 L CB 2.529 44.626 42.059 0.062 0.000 1.310 203 L HN 0.571 nan 8.230 nan 0.000 0.409 204 E N 4.544 124.769 120.200 0.042 0.000 2.129 204 E HA 0.438 4.787 4.350 -0.001 0.000 0.268 204 E C -1.470 175.150 176.600 0.034 0.000 0.900 204 E CA -0.494 55.928 56.400 0.037 0.000 0.755 204 E CB 1.516 31.238 29.700 0.037 0.000 1.117 204 E HN 0.481 nan 8.360 nan 0.000 0.410 205 I N 3.519 124.108 120.570 0.032 0.000 2.382 205 I HA 0.267 4.437 4.170 -0.001 0.000 0.286 205 I C 0.796 176.928 176.117 0.024 0.000 1.002 205 I CA -0.531 60.786 61.300 0.028 0.000 1.135 205 I CB 1.485 39.504 38.000 0.032 0.000 1.288 205 I HN 0.524 nan 8.210 nan 0.000 0.448 206 R N 4.492 125.005 120.500 0.021 0.000 2.485 206 R HA 0.345 4.684 4.340 -0.001 0.000 0.304 206 R C 1.171 177.481 176.300 0.016 0.000 0.934 206 R CA 0.857 56.968 56.100 0.018 0.000 1.102 206 R CB -1.224 29.086 30.300 0.017 0.000 0.906 206 R HN 1.188 nan 8.270 nan 0.000 0.407 207 G N 0.483 109.292 108.800 0.015 0.000 2.490 207 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.214 207 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.214 207 G C 1.265 176.173 174.900 0.013 0.000 1.151 207 G CA 0.502 45.610 45.100 0.013 0.000 0.684 207 G HN 0.656 nan 8.290 nan 0.000 0.518 208 L N 1.007 122.240 121.223 0.017 0.000 2.168 208 L HA 0.459 4.798 4.340 -0.001 0.000 0.203 208 L C 2.018 178.897 176.870 0.016 0.000 1.078 208 L CA 1.514 56.364 54.840 0.017 0.000 0.780 208 L CB -0.751 41.321 42.059 0.023 0.000 0.939 208 L HN 1.449 nan 8.230 nan 0.000 0.451 209 G N 0.382 109.193 108.800 0.019 0.000 2.443 209 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.209 209 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.209 209 G C -0.877 174.038 174.900 0.024 0.000 1.176 209 G CA -0.661 44.450 45.100 0.019 0.000 1.074 209 G HN -0.029 nan 8.290 nan 0.000 0.577 210 I N 2.819 123.403 120.570 0.023 0.000 2.353 210 I HA 0.600 4.770 4.170 -0.001 0.000 0.293 210 I C 0.748 176.884 176.117 0.031 0.000 0.992 210 I CA -0.659 60.659 61.300 0.030 0.000 1.268 210 I CB 1.505 39.522 38.000 0.027 0.000 1.387 210 I HN 0.691 nan 8.210 nan 0.000 0.478 211 I N 1.837 122.434 120.570 0.044 0.000 2.689 211 I HA 0.551 4.720 4.170 -0.001 0.000 0.299 211 I C -1.096 175.059 176.117 0.062 0.000 1.059 211 I CA -0.633 60.694 61.300 0.045 0.000 1.055 211 I CB 2.070 40.106 38.000 0.060 0.000 1.243 211 I HN 0.427 nan 8.210 nan 0.000 0.425 212 D N 4.645 125.074 120.400 0.049 0.000 2.454 212 D HA 0.270 4.909 4.640 -0.001 0.000 0.225 212 D C 1.097 177.434 176.300 0.063 0.000 1.081 212 D CA -0.482 53.560 54.000 0.071 0.000 0.864 212 D CB 1.692 42.526 40.800 0.058 0.000 1.040 212 D HN 0.509 nan 8.370 nan 0.000 0.517 213 V N 2.866 122.857 119.914 0.129 0.000 2.759 213 V HA -0.166 3.953 4.120 -0.001 0.000 0.256 213 V C 2.081 178.262 176.094 0.145 0.000 1.080 213 V CA 1.377 63.830 62.300 0.255 0.000 1.101 213 V CB -0.833 31.162 31.823 0.286 0.000 0.698 213 V HN 0.509 nan 8.190 nan 0.000 0.477 214 M N 1.874 121.463 119.600 -0.017 0.000 2.229 214 M HA -0.060 4.420 4.480 -0.001 0.000 0.264 214 M C 1.928 178.197 176.300 -0.052 0.000 1.063 214 M CA 2.137 57.361 55.300 -0.127 0.000 1.114 214 M CB -1.067 31.326 32.600 -0.344 0.000 1.387 214 M HN 0.508 nan 8.290 nan 0.000 0.420 215 N N -0.268 118.409 118.700 -0.039 0.000 2.376 215 N HA -0.024 4.716 4.740 -0.001 0.000 0.177 215 N C 1.429 176.843 175.510 -0.161 0.000 1.024 215 N CA 0.916 53.927 53.050 -0.065 0.000 0.893 215 N CB 0.147 38.612 38.487 -0.036 0.000 0.980 215 N HN 0.475 nan 8.380 nan 0.000 0.439 216 L N -0.961 120.089 121.223 -0.288 0.000 2.463 216 L HA 0.158 4.498 4.340 -0.001 0.000 0.219 216 L C 0.703 177.021 176.870 -0.920 0.000 1.088 216 L CA 0.397 54.843 54.840 -0.656 0.000 0.849 216 L CB 0.042 41.535 42.059 -0.943 0.000 1.012 216 L HN 0.051 nan 8.230 nan 0.000 0.468 217 F N -0.728 119.198 119.950 -0.040 0.000 2.817 217 F HA 0.459 4.986 4.527 -0.000 0.000 0.333 217 F C 1.278 177.047 175.800 -0.052 0.000 1.085 217 F CA 0.122 58.094 58.000 -0.046 0.000 1.170 217 F CB 0.517 39.486 39.000 -0.051 0.000 1.066 217 F HN 0.019 nan 8.300 nan 0.000 0.564 218 G N 1.069 109.901 108.800 0.054 0.000 2.757 218 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.638 218 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.638 218 G C 0.814 175.712 174.900 -0.005 0.000 1.344 218 G CA -0.409 44.699 45.100 0.014 0.000 0.855 218 G HN 0.464 nan 8.290 nan 0.000 0.537 219 A N -0.607 122.202 122.820 -0.017 0.000 1.986 219 A HA 0.168 4.487 4.320 -0.001 0.000 0.220 219 A C 2.833 180.403 177.584 -0.025 0.000 1.171 219 A CA 2.800 54.819 52.037 -0.029 0.000 0.640 219 A CB -0.909 18.086 19.000 -0.008 0.000 0.811 219 A HN 2.472 nan 8.150 nan 0.000 0.451 220 G N -1.577 107.218 108.800 -0.008 0.000 2.708 220 G HA2 0.186 4.146 3.960 -0.001 0.000 0.210 220 G HA3 0.186 4.146 3.960 -0.001 0.000 0.210 220 G C 1.103 175.986 174.900 -0.029 0.000 1.141 220 G CA 0.970 46.061 45.100 -0.015 0.000 0.788 220 G HN 0.842 nan 8.290 nan 0.000 0.531 221 A N -0.564 122.241 122.820 -0.025 0.000 2.303 221 A HA 0.590 4.910 4.320 -0.001 0.000 0.217 221 A C 0.861 178.411 177.584 -0.056 0.000 1.205 221 A CA 0.816 52.828 52.037 -0.042 0.000 0.875 221 A CB 0.235 19.247 19.000 0.020 0.000 0.910 221 A HN 0.710 nan 8.150 nan 0.000 0.501 222 V N -3.377 116.493 119.914 -0.074 0.000 3.155 222 V HA 0.868 4.988 4.120 -0.001 0.000 0.313 222 V C -0.602 175.486 176.094 -0.010 0.000 1.162 222 V CA -1.269 60.989 62.300 -0.069 0.000 1.048 222 V CB 1.756 33.446 31.823 -0.222 0.000 1.092 222 V HN 0.312 nan 8.190 nan 0.000 0.447 223 R N -0.425 120.098 120.500 0.037 0.000 2.563 223 R HA 0.520 4.859 4.340 -0.001 0.000 0.262 223 R C 0.790 177.139 176.300 0.080 0.000 1.128 223 R CA 0.444 56.575 56.100 0.051 0.000 0.969 223 R CB 1.873 32.191 30.300 0.029 0.000 1.251 223 R HN 1.077 nan 8.270 nan 0.000 0.442 224 E N 2.299 122.549 120.200 0.084 0.000 2.097 224 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 224 E C 0.184 176.824 176.600 0.067 0.000 1.000 224 E CA 2.227 58.677 56.400 0.083 0.000 0.804 224 E CB -0.533 29.210 29.700 0.071 0.000 0.740 224 E HN 0.768 nan 8.360 nan 0.000 0.454 225 D N -4.704 115.729 120.400 0.054 0.000 2.792 225 D HA 0.534 5.173 4.640 -0.001 0.000 0.335 225 D C -0.582 175.729 176.300 0.019 0.000 1.353 225 D CA 0.262 54.286 54.000 0.040 0.000 0.839 225 D CB 0.910 41.745 40.800 0.058 0.000 1.396 225 D HN 0.230 nan 8.370 nan 0.000 0.479 226 T N -1.031 113.519 114.554 -0.005 0.000 3.003 226 T HA 0.509 4.858 4.350 -0.001 0.000 0.354 226 T C -1.297 173.373 174.700 -0.050 0.000 1.651 226 T CA -0.134 61.954 62.100 -0.020 0.000 1.103 226 T CB 0.848 69.703 68.868 -0.021 0.000 1.450 226 T HN 0.893 nan 8.240 nan 0.000 0.484 227 T N 2.553 117.078 114.554 -0.048 0.000 2.919 227 T HA 0.569 4.918 4.350 -0.001 0.000 0.302 227 T C 0.491 175.151 174.700 -0.066 0.000 1.031 227 T CA -0.569 61.492 62.100 -0.066 0.000 1.127 227 T CB -0.094 68.750 68.868 -0.039 0.000 0.952 227 T HN 0.549 nan 8.240 nan 0.000 0.540 228 I N 3.635 124.161 120.570 -0.074 0.000 2.337 228 I HA 0.132 4.302 4.170 -0.001 0.000 0.291 228 I C 1.007 177.075 176.117 -0.083 0.000 1.046 228 I CA -0.383 60.869 61.300 -0.080 0.000 1.324 228 I CB 1.147 39.105 38.000 -0.069 0.000 1.409 228 I HN 0.800 nan 8.210 nan 0.000 0.494 229 S N 5.607 121.223 115.700 -0.139 0.000 2.502 229 S HA 0.204 4.674 4.470 -0.001 0.000 0.228 229 S C 0.088 174.505 174.600 -0.305 0.000 1.061 229 S CA 0.086 58.172 58.200 -0.190 0.000 0.935 229 S CB 0.285 63.316 63.200 -0.281 0.000 0.809 229 S HN 0.486 nan 8.310 nan 0.000 0.510 230 L N 0.913 121.921 121.223 -0.357 0.000 2.388 230 L HA 0.640 4.980 4.340 -0.001 0.000 0.264 230 L C -1.871 174.904 176.870 -0.158 0.000 0.998 230 L CA -0.667 53.986 54.840 -0.311 0.000 0.817 230 L CB 1.589 43.330 42.059 -0.529 0.000 1.338 230 L HN 0.058 nan 8.230 nan 0.000 0.414 231 I N 4.614 125.136 120.570 -0.080 0.000 2.410 231 I HA 0.445 4.614 4.170 -0.001 0.000 0.286 231 I C -0.983 175.128 176.117 -0.011 0.000 1.009 231 I CA -0.783 60.492 61.300 -0.042 0.000 1.111 231 I CB 1.907 39.897 38.000 -0.016 0.000 1.262 231 I HN 0.244 nan 8.210 nan 0.000 0.443 232 V N 5.659 125.563 119.914 -0.016 0.000 2.293 232 V HA 0.201 4.320 4.120 -0.001 0.000 0.275 232 V C -0.331 175.779 176.094 0.027 0.000 1.021 232 V CA -0.649 61.653 62.300 0.004 0.000 0.815 232 V CB 0.860 32.664 31.823 -0.033 0.000 1.025 232 V HN 0.602 nan 8.190 nan 0.000 0.448 233 H N 5.406 124.463 119.070 -0.023 0.000 2.620 233 H HA 0.527 5.083 4.556 -0.001 0.000 0.313 233 H C -0.499 174.825 175.328 -0.005 0.000 1.075 233 H CA -0.402 55.635 56.048 -0.018 0.000 1.397 233 H CB 1.004 30.761 29.762 -0.010 0.000 1.446 233 H HN 0.575 nan 8.280 nan 0.000 0.493 234 L N 5.267 126.158 121.223 -0.554 0.000 2.302 234 L HA 0.219 4.559 4.340 -0.001 0.000 0.285 234 L C 0.060 176.654 176.870 -0.459 0.000 1.090 234 L CA -0.332 54.288 54.840 -0.367 0.000 0.866 234 L CB 0.366 42.293 42.059 -0.220 0.000 1.244 234 L HN 0.656 nan 8.230 nan 0.000 0.435 235 E N 2.474 122.530 120.200 -0.239 0.000 2.216 235 E HA 0.142 4.492 4.350 -0.001 0.000 0.279 235 E C -0.244 176.363 176.600 0.012 0.000 0.997 235 E CA -0.603 55.760 56.400 -0.062 0.000 0.817 235 E CB 0.987 30.759 29.700 0.120 0.000 1.096 235 E HN 0.355 nan 8.360 nan 0.000 0.393 236 N N 3.875 122.588 118.700 0.023 0.000 2.452 236 N HA 0.037 4.777 4.740 -0.001 0.000 0.266 236 N C -1.299 174.268 175.510 0.094 0.000 1.175 236 N CA -0.295 52.793 53.050 0.063 0.000 0.945 236 N CB 0.267 38.779 38.487 0.041 0.000 1.063 236 N HN 0.487 nan 8.380 nan 0.000 0.472 237 W N 4.086 125.382 121.300 -0.006 0.000 2.293 237 W HA 0.132 4.792 4.660 -0.001 0.000 0.342 237 W C -0.507 176.014 176.519 0.003 0.000 1.274 237 W CA 0.465 57.810 57.345 0.000 0.000 1.290 237 W CB 0.416 29.874 29.460 -0.003 0.000 1.176 237 W HN 0.360 nan 8.180 nan 0.000 0.570 238 T N 7.644 121.430 114.554 -1.281 0.000 2.912 238 T HA 0.211 4.561 4.350 -0.001 0.000 0.299 238 T C -1.783 171.937 174.700 -1.633 0.000 1.052 238 T CA -0.894 60.508 62.100 -1.163 0.000 0.996 238 T CB 1.984 70.538 68.868 -0.523 0.000 1.070 238 T HN 0.173 nan 8.240 nan 0.000 0.465 239 P HA -0.048 nan 4.420 nan 0.000 0.210 239 P C 0.232 177.335 177.300 -0.328 0.000 1.185 239 P CA 1.068 63.812 63.100 -0.594 0.000 0.924 239 P CB 0.182 31.762 31.700 -0.199 0.000 0.786 251 Q N -0.408 119.412 119.800 0.033 0.000 2.395 251 Q HA 0.674 5.014 4.340 -0.001 0.000 0.271 251 Q C 0.504 176.523 176.000 0.031 0.000 1.026 251 Q CA 0.768 56.586 55.803 0.026 0.000 0.900 251 Q CB 1.004 29.756 28.738 0.023 0.000 1.266 251 Q HN 0.718 nan 8.270 nan 0.000 0.430 252 T N 1.045 115.611 114.554 0.020 0.000 2.933 252 T HA 0.521 4.871 4.350 -0.001 0.000 0.305 252 T C -1.333 173.371 174.700 0.007 0.000 1.092 252 T CA -0.408 61.705 62.100 0.022 0.000 1.008 252 T CB 1.545 70.428 68.868 0.025 0.000 1.102 252 T HN 0.752 nan 8.240 nan 0.000 0.469 253 Q N 3.346 123.148 119.800 0.004 0.000 2.342 253 Q HA 0.643 4.983 4.340 -0.001 0.000 0.267 253 Q C -1.360 174.637 176.000 -0.005 0.000 1.038 253 Q CA -0.805 54.991 55.803 -0.011 0.000 0.832 253 Q CB 1.393 30.116 28.738 -0.025 0.000 1.323 253 Q HN 0.579 nan 8.270 nan 0.000 0.448 254 L N 4.252 125.468 121.223 -0.010 0.000 2.290 254 L HA 0.381 4.721 4.340 -0.001 0.000 0.284 254 L C -0.911 175.948 176.870 -0.019 0.000 1.078 254 L CA -0.367 54.472 54.840 -0.001 0.000 0.815 254 L CB 0.858 42.919 42.059 0.003 0.000 1.162 254 L HN 0.584 nan 8.230 nan 0.000 0.435 255 I N 4.272 124.844 120.570 0.003 0.000 2.468 255 I HA 0.277 4.447 4.170 -0.001 0.000 0.284 255 I C -0.103 176.079 176.117 0.109 0.000 1.038 255 I CA -0.239 61.042 61.300 -0.030 0.000 1.083 255 I CB 0.946 38.935 38.000 -0.019 0.000 1.223 255 I HN 0.445 nan 8.210 nan 0.000 0.443 256 F N 4.110 124.065 119.950 0.008 0.000 3.091 256 F HA -0.326 4.200 4.527 -0.001 0.000 0.288 256 F C 0.775 176.583 175.800 0.014 0.000 0.907 256 F CA 0.779 58.788 58.000 0.015 0.000 1.028 256 F CB -0.754 38.259 39.000 0.021 0.000 1.022 256 F HN 0.754 nan 8.300 nan 0.000 0.665 257 D N -0.192 120.310 120.400 0.171 0.000 2.835 257 D HA -0.137 4.502 4.640 -0.001 0.000 0.230 257 D C -1.002 175.352 176.300 0.090 0.000 1.130 257 D CA 0.991 55.056 54.000 0.109 0.000 0.738 257 D CB -0.632 40.230 40.800 0.103 0.000 1.090 257 D HN 0.127 nan 8.370 nan 0.000 0.433 258 V N 0.672 120.639 119.914 0.089 0.000 2.612 258 V HA 0.462 4.582 4.120 -0.001 0.000 0.301 258 V C -2.265 173.859 176.094 0.050 0.000 1.059 258 V CA -1.384 60.957 62.300 0.068 0.000 0.886 258 V CB 2.341 34.211 31.823 0.078 0.000 1.007 258 V HN -0.049 nan 8.190 nan 0.000 0.426 259 P HA 0.237 nan 4.420 nan 0.000 0.268 259 P C -0.428 176.896 177.300 0.039 0.000 1.541 259 P CA -0.047 63.074 63.100 0.034 0.000 1.093 259 P CB 0.519 32.238 31.700 0.032 0.000 1.551 260 V N 6.511 126.444 119.914 0.032 0.000 2.546 260 V HA 0.267 4.387 4.120 -0.001 0.000 0.284 260 V C -1.586 174.533 176.094 0.042 0.000 1.050 260 V CA -1.999 60.321 62.300 0.033 0.000 0.981 260 V CB 0.797 32.625 31.823 0.008 0.000 0.990 260 V HN 0.424 nan 8.190 nan 0.000 0.474 261 P HA 0.213 nan 4.420 nan 0.000 0.272 261 P C -0.895 176.442 177.300 0.063 0.000 1.223 261 P CA -0.299 62.860 63.100 0.098 0.000 0.784 261 P CB 1.170 32.995 31.700 0.209 0.000 0.923 262 K N 2.269 122.705 120.400 0.061 0.000 2.527 262 K HA 0.585 4.904 4.320 -0.001 0.000 0.260 262 K C -1.050 175.585 176.600 0.058 0.000 0.937 262 K CA -0.945 55.369 56.287 0.044 0.000 0.826 262 K CB 1.784 34.298 32.500 0.024 0.000 1.359 262 K HN 0.578 nan 8.250 nan 0.000 0.434 263 I N -0.805 119.801 120.570 0.060 0.000 2.865 263 I HA 0.519 4.688 4.170 -0.001 0.000 0.302 263 I C -1.164 175.000 176.117 0.078 0.000 1.140 263 I CA -0.602 60.737 61.300 0.065 0.000 1.021 263 I CB 2.602 40.641 38.000 0.065 0.000 1.233 263 I HN 0.377 nan 8.210 nan 0.000 0.427 264 T N 4.988 119.592 114.554 0.083 0.000 2.786 264 T HA 0.538 4.887 4.350 -0.001 0.000 0.283 264 T C -0.331 174.417 174.700 0.080 0.000 0.992 264 T CA -0.534 61.633 62.100 0.112 0.000 0.954 264 T CB 1.447 70.399 68.868 0.140 0.000 0.934 264 T HN 0.629 nan 8.240 nan 0.000 0.440 265 V N 2.338 122.285 119.914 0.054 0.000 2.513 265 V HA 0.803 4.922 4.120 -0.001 0.000 0.299 265 V C -2.674 173.449 176.094 0.049 0.000 1.035 265 V CA -2.888 59.437 62.300 0.041 0.000 0.889 265 V CB 1.443 33.274 31.823 0.013 0.000 0.988 265 V HN 0.575 nan 8.190 nan 0.000 0.440 266 P HA 0.285 nan 4.420 nan 0.000 0.281 266 P C -0.487 176.867 177.300 0.091 0.000 1.252 266 P CA -0.174 63.011 63.100 0.141 0.000 0.778 266 P CB 1.729 33.585 31.700 0.261 0.000 0.895 267 V N 5.110 125.085 119.914 0.103 0.000 2.408 267 V HA 0.273 4.393 4.120 -0.001 0.000 0.267 267 V C 0.618 176.777 176.094 0.109 0.000 1.047 267 V CA 0.352 62.690 62.300 0.064 0.000 0.937 267 V CB 0.086 31.932 31.823 0.039 0.000 0.999 267 V HN 0.608 nan 8.190 nan 0.000 0.472 268 K N 3.773 124.190 120.400 0.027 0.000 2.542 268 K HA 0.530 4.850 4.320 -0.001 0.000 0.259 268 K C -0.575 175.989 176.600 -0.060 0.000 0.932 268 K CA -0.836 55.438 56.287 -0.022 0.000 0.820 268 K CB 2.380 34.748 32.500 -0.220 0.000 1.345 268 K HN 0.517 nan 8.250 nan 0.000 0.432 269 V N 1.296 121.181 119.914 -0.049 0.000 2.790 269 V HA 0.224 4.343 4.120 -0.001 0.000 0.304 269 V C 0.971 177.023 176.094 -0.071 0.000 1.142 269 V CA 1.397 63.668 62.300 -0.047 0.000 1.282 269 V CB -0.010 31.790 31.823 -0.039 0.000 0.877 269 V HN 1.126 nan 8.190 nan 0.000 0.504 270 G N 3.453 112.223 108.800 -0.050 0.000 2.241 270 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.244 270 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.244 270 G C 0.351 175.220 174.900 -0.051 0.000 0.998 270 G CA 0.189 45.257 45.100 -0.052 0.000 0.621 270 G HN 0.962 nan 8.290 nan 0.000 0.519 271 R N 0.910 121.376 120.500 -0.055 0.000 2.438 271 R HA 0.298 4.638 4.340 -0.001 0.000 0.287 271 R C -0.320 175.960 176.300 -0.034 0.000 1.077 271 R CA -0.636 55.435 56.100 -0.048 0.000 1.034 271 R CB 0.556 30.825 30.300 -0.052 0.000 0.993 271 R HN 0.287 nan 8.270 nan 0.000 0.459 272 N N 4.421 123.103 118.700 -0.029 0.000 2.589 272 N HA 0.066 4.806 4.740 -0.001 0.000 0.232 272 N C 1.105 176.601 175.510 -0.023 0.000 1.015 272 N CA -0.092 52.944 53.050 -0.023 0.000 0.931 272 N CB 0.551 39.027 38.487 -0.019 0.000 1.150 272 N HN 0.522 nan 8.380 nan 0.000 0.512 273 L N 2.176 123.384 121.223 -0.026 0.000 2.043 273 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 273 L C 2.310 179.160 176.870 -0.033 0.000 1.075 273 L CA 1.615 56.437 54.840 -0.030 0.000 0.752 273 L CB -0.448 41.591 42.059 -0.033 0.000 0.891 273 L HN 0.510 nan 8.230 nan 0.000 0.432 274 A N 0.280 123.080 122.820 -0.032 0.000 1.902 274 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 274 A C 2.157 179.726 177.584 -0.025 0.000 1.181 274 A CA 1.486 53.502 52.037 -0.036 0.000 0.623 274 A CB -0.482 18.500 19.000 -0.030 0.000 0.818 274 A HN 0.299 nan 8.150 nan 0.000 0.443 275 I N -0.109 120.454 120.570 -0.012 0.000 2.226 275 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 275 I C 2.387 178.507 176.117 0.005 0.000 1.100 275 I CA 1.274 62.577 61.300 0.005 0.000 1.374 275 I CB -1.219 36.783 38.000 0.004 0.000 1.057 275 I HN 0.307 nan 8.210 nan 0.000 0.413 276 I N 0.328 120.893 120.570 -0.008 0.000 2.252 276 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 276 I C 2.423 178.535 176.117 -0.007 0.000 1.102 276 I CA 1.100 62.397 61.300 -0.005 0.000 1.385 276 I CB -0.223 37.770 38.000 -0.012 0.000 1.064 276 I HN 0.064 nan 8.210 nan 0.000 0.414 277 I N 0.731 121.284 120.570 -0.028 0.000 2.226 277 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 277 I C 2.551 178.633 176.117 -0.059 0.000 1.100 277 I CA 1.447 62.717 61.300 -0.050 0.000 1.374 277 I CB -0.791 37.161 38.000 -0.080 0.000 1.057 277 I HN 0.261 nan 8.210 nan 0.000 0.413 278 E N 0.616 120.777 120.200 -0.064 0.000 2.085 278 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 278 E C 2.255 178.919 176.600 0.105 0.000 0.994 278 E CA 1.612 57.976 56.400 -0.059 0.000 0.801 278 E CB 0.081 29.776 29.700 -0.010 0.000 0.743 278 E HN 0.290 nan 8.360 nan 0.000 0.453 279 V N 1.059 121.024 119.914 0.086 0.000 2.548 279 V HA -0.191 3.928 4.120 -0.001 0.000 0.249 279 V C 2.419 178.562 176.094 0.082 0.000 1.055 279 V CA 1.462 63.818 62.300 0.093 0.000 1.065 279 V CB -0.595 31.260 31.823 0.052 0.000 0.681 279 V HN 0.420 nan 8.190 nan 0.000 0.462 280 A N 0.343 123.198 122.820 0.058 0.000 1.908 280 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 280 A C 2.439 180.088 177.584 0.109 0.000 1.181 280 A CA 2.267 54.346 52.037 0.069 0.000 0.627 280 A CB -0.771 18.249 19.000 0.034 0.000 0.818 280 A HN 0.561 nan 8.150 nan 0.000 0.445 281 A N -0.958 121.909 122.820 0.079 0.000 1.873 281 A HA -0.105 4.215 4.320 -0.001 0.000 0.215 281 A C 2.293 180.003 177.584 0.211 0.000 1.186 281 A CA 1.812 53.908 52.037 0.099 0.000 0.616 281 A CB -0.544 18.479 19.000 0.037 0.000 0.823 281 A HN 0.561 nan 8.150 nan 0.000 0.442 282 M N -0.214 119.514 119.600 0.213 0.000 2.108 282 M HA -0.199 4.280 4.480 -0.001 0.000 0.261 282 M C 2.153 178.490 176.300 0.062 0.000 1.066 282 M CA 2.134 57.478 55.300 0.073 0.000 1.107 282 M CB -0.365 32.241 32.600 0.010 0.000 1.356 282 M HN 0.668 nan 8.290 nan 0.000 0.406 283 N N -0.299 118.458 118.700 0.094 0.000 2.216 283 N HA -0.181 4.558 4.740 -0.001 0.000 0.183 283 N C 1.828 177.411 175.510 0.123 0.000 1.017 283 N CA 1.151 54.249 53.050 0.080 0.000 0.861 283 N CB -0.158 38.371 38.487 0.071 0.000 0.986 283 N HN 0.374 nan 8.380 nan 0.000 0.428 284 F N 2.340 122.305 119.950 0.025 0.000 2.095 284 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 284 F C 2.793 178.612 175.800 0.033 0.000 1.104 284 F CA 1.448 59.465 58.000 0.028 0.000 1.232 284 F CB -0.291 38.725 39.000 0.027 0.000 0.987 284 F HN -0.058 nan 8.300 nan 0.000 0.475 285 R N 0.505 121.220 120.500 0.358 0.000 2.091 285 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 285 R C 2.359 178.709 176.300 0.083 0.000 1.136 285 R CA 1.437 57.670 56.100 0.223 0.000 0.959 285 R CB -0.731 29.671 30.300 0.169 0.000 0.856 285 R HN 0.402 nan 8.270 nan 0.000 0.437 286 A N 1.179 124.037 122.820 0.065 0.000 1.908 286 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 286 A C 1.981 179.639 177.584 0.122 0.000 1.181 286 A CA 1.685 53.779 52.037 0.094 0.000 0.627 286 A CB -0.376 18.648 19.000 0.040 0.000 0.818 286 A HN 0.367 nan 8.150 nan 0.000 0.445 287 K N -0.155 120.248 120.400 0.004 0.000 2.209 287 K HA -0.058 4.262 4.320 -0.001 0.000 0.204 287 K C 2.251 178.784 176.600 -0.112 0.000 1.048 287 K CA 1.305 57.553 56.287 -0.064 0.000 0.940 287 K CB -0.134 32.275 32.500 -0.153 0.000 0.729 287 K HN 0.441 nan 8.250 nan 0.000 0.451 288 S N 1.113 116.731 115.700 -0.136 0.000 2.383 288 S HA -0.035 4.434 4.470 -0.001 0.000 0.227 288 S C 1.698 176.276 174.600 -0.037 0.000 1.026 288 S CA 1.083 59.217 58.200 -0.110 0.000 0.981 288 S CB -0.025 63.135 63.200 -0.066 0.000 0.818 288 S HN 0.270 nan 8.310 nan 0.000 0.472 289 M N 0.441 120.061 119.600 0.033 0.000 2.659 289 M HA 0.129 4.609 4.480 -0.001 0.000 0.243 289 M C 1.446 177.678 176.300 -0.115 0.000 1.111 289 M CA 0.649 55.989 55.300 0.066 0.000 1.070 289 M CB 0.019 32.775 32.600 0.259 0.000 1.525 289 M HN 0.494 nan 8.290 nan 0.000 0.517 290 G N -0.117 108.591 108.800 -0.153 0.000 2.163 290 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.213 290 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.213 290 G C -0.459 174.193 174.900 -0.414 0.000 0.991 290 G CA -0.645 44.265 45.100 -0.317 0.000 0.653 290 G HN 0.499 nan 8.290 nan 0.000 0.518 291 Y N 1.352 121.631 120.300 -0.035 0.000 2.721 291 Y HA 0.541 5.091 4.550 -0.001 0.000 0.328 291 Y C -0.056 175.828 175.900 -0.026 0.000 1.003 291 Y CA -1.416 56.670 58.100 -0.024 0.000 1.275 291 Y CB 1.193 39.641 38.460 -0.021 0.000 1.097 291 Y HN 0.074 nan 8.280 nan 0.000 0.514 292 D N 2.374 122.821 120.400 0.079 0.000 2.467 292 D HA 0.342 4.982 4.640 -0.001 0.000 0.220 292 D C 0.900 177.242 176.300 0.070 0.000 1.103 292 D CA -0.007 54.023 54.000 0.049 0.000 0.886 292 D CB 1.501 42.305 40.800 0.007 0.000 1.025 292 D HN 0.617 nan 8.370 nan 0.000 0.514 293 A N 3.099 125.964 122.820 0.074 0.000 1.940 293 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 293 A C 2.003 179.648 177.584 0.102 0.000 1.176 293 A CA 1.802 53.886 52.037 0.079 0.000 0.631 293 A CB -0.410 18.617 19.000 0.044 0.000 0.814 293 A HN 0.583 nan 8.150 nan 0.000 0.446 294 T N 0.029 114.630 114.554 0.077 0.000 2.668 294 T HA -0.133 4.217 4.350 -0.001 0.000 0.262 294 T C 1.939 176.720 174.700 0.135 0.000 1.045 294 T CA 1.642 63.804 62.100 0.103 0.000 1.152 294 T CB -0.237 68.667 68.868 0.060 0.000 0.864 294 T HN 0.536 nan 8.240 nan 0.000 0.419 295 K N 0.575 121.022 120.400 0.078 0.000 2.103 295 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 295 K C 2.551 179.186 176.600 0.057 0.000 1.048 295 K CA 1.502 57.821 56.287 0.052 0.000 0.930 295 K CB -0.336 32.176 32.500 0.021 0.000 0.716 295 K HN 0.271 nan 8.250 nan 0.000 0.444 296 T N 0.759 115.363 114.554 0.082 0.000 2.821 296 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 296 T C 1.418 176.181 174.700 0.105 0.000 1.046 296 T CA 0.960 63.109 62.100 0.082 0.000 1.139 296 T CB -0.243 68.683 68.868 0.097 0.000 0.871 296 T HN 0.227 nan 8.240 nan 0.000 0.454 297 F N 2.015 121.972 119.950 0.012 0.000 2.113 297 F HA -0.036 4.490 4.527 -0.001 0.000 0.297 297 F C 2.320 178.121 175.800 0.001 0.000 1.103 297 F CA 1.276 59.282 58.000 0.011 0.000 1.248 297 F CB -0.140 38.866 39.000 0.010 0.000 0.999 297 F HN 0.114 nan 8.300 nan 0.000 0.475 298 E N 0.323 120.535 120.200 0.020 0.000 2.160 298 E HA -0.283 4.066 4.350 -0.001 0.000 0.195 298 E C 2.118 178.602 176.600 -0.193 0.000 0.991 298 E CA 1.355 57.694 56.400 -0.102 0.000 0.810 298 E CB -0.249 29.465 29.700 0.022 0.000 0.742 298 E HN 0.447 nan 8.360 nan 0.000 0.466 299 K N 0.870 121.184 120.400 -0.144 0.000 2.025 299 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 299 K C 1.811 178.264 176.600 -0.245 0.000 1.049 299 K CA 1.121 57.296 56.287 -0.187 0.000 0.933 299 K CB 0.088 32.534 32.500 -0.090 0.000 0.714 299 K HN 0.011 nan 8.250 nan 0.000 0.438 300 N N 1.250 119.846 118.700 -0.173 0.000 2.244 300 N HA -0.159 4.581 4.740 -0.001 0.000 0.183 300 N C 1.758 177.120 175.510 -0.247 0.000 1.016 300 N CA 0.742 53.718 53.050 -0.124 0.000 0.866 300 N CB -0.164 38.258 38.487 -0.109 0.000 0.980 300 N HN 0.167 nan 8.380 nan 0.000 0.430 301 L N 1.905 122.848 121.223 -0.467 0.000 2.093 301 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 301 L C 1.594 178.338 176.870 -0.211 0.000 1.085 301 L CA 1.510 56.101 54.840 -0.415 0.000 0.755 301 L CB -0.678 41.055 42.059 -0.544 0.000 0.904 301 L HN 0.050 nan 8.230 nan 0.000 0.435 302 N N -1.108 117.457 118.700 -0.226 0.000 2.188 302 N HA -0.178 4.562 4.740 -0.001 0.000 0.184 302 N C 1.793 177.228 175.510 -0.125 0.000 1.018 302 N CA 1.178 54.120 53.050 -0.179 0.000 0.858 302 N CB -0.388 37.961 38.487 -0.230 0.000 0.989 302 N HN 0.488 nan 8.380 nan 0.000 0.426 303 H N 0.823 119.851 119.070 -0.069 0.000 2.321 303 H HA -0.055 4.501 4.556 -0.001 0.000 0.300 303 H C 2.105 177.425 175.328 -0.014 0.000 1.087 303 H CA 0.661 56.684 56.048 -0.041 0.000 1.319 303 H CB -0.540 29.186 29.762 -0.061 0.000 1.379 303 H HN 0.117 nan 8.280 nan 0.000 0.501 304 L N 0.945 122.215 121.223 0.078 0.000 1.989 304 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 304 L C 2.349 179.282 176.870 0.104 0.000 1.071 304 L CA 1.374 56.252 54.840 0.063 0.000 0.749 304 L CB -0.931 41.126 42.059 -0.004 0.000 0.890 304 L HN 0.136 nan 8.230 nan 0.000 0.431 305 I N -0.391 120.202 120.570 0.040 0.000 2.076 305 I HA -0.347 3.822 4.170 -0.001 0.000 0.237 305 I C 2.563 178.708 176.117 0.046 0.000 1.059 305 I CA 1.880 63.198 61.300 0.030 0.000 1.317 305 I CB -0.541 37.455 38.000 -0.006 0.000 1.037 305 I HN 0.438 nan 8.210 nan 0.000 0.398 306 E N 0.254 120.484 120.200 0.049 0.000 2.136 306 E HA -0.384 3.965 4.350 -0.001 0.000 0.202 306 E C 2.099 178.745 176.600 0.077 0.000 1.019 306 E CA 2.133 58.567 56.400 0.055 0.000 0.819 306 E CB -0.143 29.602 29.700 0.073 0.000 0.739 306 E HN 0.571 nan 8.360 nan 0.000 0.458 307 H N 0.418 119.500 119.070 0.019 0.000 2.299 307 H HA -0.012 4.543 4.556 -0.001 0.000 0.302 307 H C 1.750 177.082 175.328 0.006 0.000 1.078 307 H CA 2.134 58.190 56.048 0.013 0.000 1.323 307 H CB -0.128 29.642 29.762 0.013 0.000 1.381 307 H HN 0.134 nan 8.280 nan 0.000 0.498 308 N N 0.781 119.451 118.700 -0.049 0.000 2.519 308 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 308 N C 1.273 176.722 175.510 -0.101 0.000 1.062 308 N CA 0.907 53.892 53.050 -0.107 0.000 0.910 308 N CB -0.213 38.283 38.487 0.015 0.000 0.958 308 N HN 0.651 nan 8.380 nan 0.000 0.445 309 E N 0.964 121.121 120.200 -0.073 0.000 2.511 309 E HA -0.078 4.271 4.350 -0.001 0.000 0.196 309 E C -0.543 176.013 176.600 -0.073 0.000 1.066 309 E CA 0.018 56.387 56.400 -0.052 0.000 0.871 309 E CB 0.188 29.873 29.700 -0.025 0.000 0.863 309 E HN 0.051 nan 8.360 nan 0.000 0.520 310 E N 0.000 120.121 120.200 -0.132 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 310 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440