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 1c3h_1_B DATA FIRST_RESID 111 DATA SEQUENCE AYMYRSAFSV GLETRVTVPN VPIRFTKIFY NQQNHYDGST GKFYCNIPGL DATA SEQUENCE YYFSYHITVY MKDVKVSLFK KDKAVLFTYD QYQEKNVDQA SGSVLLHLEV DATA SEQUENCE GDQVWLQVYG DGDHNGLYAD NVNDSTFTGF LLYHDTN 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 111 A HA 0.000 nan 4.320 nan 0.000 0.244 111 A C 0.000 177.615 177.584 0.052 0.000 1.274 111 A CA 0.000 52.066 52.037 0.049 0.000 0.836 111 A CB 0.000 19.015 19.000 0.025 0.000 0.831 112 Y N 2.702 122.973 120.300 -0.049 0.000 2.497 112 Y HA 0.625 5.312 4.550 0.228 0.000 0.334 112 Y C 0.190 176.018 175.900 -0.120 0.000 1.199 112 Y CA 0.564 58.604 58.100 -0.099 0.000 1.425 112 Y CB 0.512 38.880 38.460 -0.155 0.000 1.291 112 Y HN 0.617 nan 8.280 nan 0.000 0.562 113 M N 5.785 124.714 119.600 -1.119 0.000 2.326 113 M HA 0.226 4.842 4.480 0.227 0.000 0.292 113 M C -1.676 173.933 176.300 -1.153 0.000 1.081 113 M CA -0.623 54.196 55.300 -0.802 0.000 0.919 113 M CB 1.859 34.256 32.600 -0.339 0.000 1.634 113 M HN 0.506 nan 8.290 nan 0.000 0.451 114 Y N 3.154 123.130 120.300 -0.539 0.000 2.730 114 Y HA 0.199 4.884 4.550 0.226 0.000 0.357 114 Y C 0.101 175.905 175.900 -0.159 0.000 1.167 114 Y CA 0.522 58.437 58.100 -0.309 0.000 1.579 114 Y CB -0.159 38.108 38.460 -0.322 0.000 1.262 114 Y HN 0.376 nan 8.280 nan 0.000 0.510 115 R N 1.691 122.196 120.500 0.007 0.000 2.621 115 R HA 0.683 5.160 4.340 0.227 0.000 0.292 115 R C -0.912 175.562 176.300 0.289 0.000 0.969 115 R CA -0.945 55.216 56.100 0.102 0.000 0.887 115 R CB 2.201 32.517 30.300 0.026 0.000 1.180 115 R HN 0.409 nan 8.270 nan 0.000 0.450 116 S N 1.249 117.155 115.700 0.344 0.000 2.616 116 S HA 0.722 5.329 4.470 0.227 0.000 0.276 116 S C -1.864 173.052 174.600 0.528 0.000 1.159 116 S CA -0.375 58.188 58.200 0.604 0.000 1.000 116 S CB 1.361 65.060 63.200 0.831 0.000 1.117 116 S HN 0.798 nan 8.310 nan 0.000 0.464 117 A N 3.326 126.485 122.820 0.566 0.000 2.612 117 A HA 0.923 5.379 4.320 0.227 0.000 0.293 117 A C -1.500 176.447 177.584 0.605 0.000 1.075 117 A CA -0.710 51.584 52.037 0.427 0.000 0.680 117 A CB 1.026 20.142 19.000 0.193 0.000 1.279 117 A HN 1.828 nan 8.150 nan 0.000 0.411 118 F N -0.914 119.193 119.950 0.262 0.000 2.678 118 F HA 0.863 5.538 4.527 0.246 0.000 0.308 118 F C -0.712 175.128 175.800 0.066 0.000 1.118 118 F CA -0.602 57.548 58.000 0.249 0.000 0.959 118 F CB 1.500 40.624 39.000 0.207 0.000 1.305 118 F HN 0.781 nan 8.300 nan 0.000 0.443 119 S N 2.489 118.277 115.700 0.147 0.000 2.720 119 S HA 0.756 5.362 4.470 0.227 0.000 0.278 119 S C -1.493 173.295 174.600 0.313 0.000 1.172 119 S CA -0.239 57.972 58.200 0.017 0.000 1.019 119 S CB 1.018 64.234 63.200 0.026 0.000 1.049 119 S HN 1.698 nan 8.310 nan 0.000 0.483 120 V N 2.097 122.149 119.914 0.230 0.000 3.078 120 V HA 1.106 5.362 4.120 0.227 0.000 0.311 120 V C 0.258 176.613 176.094 0.434 0.000 1.138 120 V CA -0.128 62.369 62.300 0.328 0.000 1.007 120 V CB 1.340 33.149 31.823 -0.024 0.000 1.045 120 V HN 0.956 nan 8.190 nan 0.000 0.432 121 G N 0.003 109.179 108.800 0.627 0.000 3.135 121 G HA2 0.704 4.800 3.960 0.227 0.000 0.278 121 G HA3 0.704 4.800 3.960 0.227 0.000 0.278 121 G C -0.594 174.672 174.900 0.610 0.000 1.302 121 G CA -0.258 45.281 45.100 0.733 0.000 0.880 121 G HN 0.879 nan 8.290 nan 0.000 0.574 122 L N -2.426 119.073 121.223 0.459 0.000 2.885 122 L HA 0.357 4.833 4.340 0.227 0.000 0.263 122 L C 1.365 178.358 176.870 0.204 0.000 1.033 122 L CA 0.418 55.421 54.840 0.272 0.000 1.051 122 L CB 0.720 42.885 42.059 0.177 0.000 1.860 122 L HN 0.794 nan 8.230 nan 0.000 0.544 123 E N -0.348 119.992 120.200 0.233 0.000 4.174 123 E HA -0.222 4.264 4.350 0.227 0.000 0.374 123 E C 0.133 176.855 176.600 0.203 0.000 0.582 123 E CA 0.980 57.497 56.400 0.196 0.000 1.359 123 E CB -0.490 29.298 29.700 0.147 0.000 1.820 123 E HN 0.375 nan 8.360 nan 0.000 0.388 124 T N -2.223 112.455 114.554 0.206 0.000 3.091 124 T HA 0.188 4.674 4.350 0.227 0.000 0.393 124 T C -0.530 174.277 174.700 0.178 0.000 1.655 124 T CA 0.440 62.693 62.100 0.256 0.000 0.980 124 T CB 0.784 69.844 68.868 0.320 0.000 1.794 124 T HN 0.312 nan 8.240 nan 0.000 0.485 125 R N 2.190 122.809 120.500 0.198 0.000 1.831 125 R HA -0.014 4.462 4.340 0.227 0.000 0.035 125 R C -0.359 176.000 176.300 0.097 0.000 0.733 125 R CA 0.629 56.788 56.100 0.098 0.000 2.804 125 R CB -0.814 29.505 30.300 0.032 0.000 0.788 125 R HN 0.726 nan 8.270 nan 0.000 0.565 126 V N 3.968 123.949 119.914 0.111 0.000 2.450 126 V HA 0.097 4.354 4.120 0.227 0.000 0.264 126 V C 0.732 176.904 176.094 0.129 0.000 0.996 126 V CA 2.118 64.450 62.300 0.052 0.000 1.138 126 V CB 0.659 32.479 31.823 -0.004 0.000 1.051 126 V HN 0.575 nan 8.190 nan 0.000 0.470 127 T N 2.300 116.898 114.554 0.072 0.000 3.092 127 T HA 0.209 4.695 4.350 0.227 0.000 0.273 127 T C 0.040 174.753 174.700 0.023 0.000 0.898 127 T CA 0.171 62.325 62.100 0.091 0.000 0.868 127 T CB 0.060 68.995 68.868 0.112 0.000 1.228 127 T HN 0.385 nan 8.240 nan 0.000 0.555 128 V N 5.287 125.189 119.914 -0.021 0.000 2.406 128 V HA 0.503 4.759 4.120 0.227 0.000 0.272 128 V C -2.024 174.016 176.094 -0.090 0.000 1.043 128 V CA -1.734 60.537 62.300 -0.049 0.000 0.915 128 V CB 1.079 32.864 31.823 -0.063 0.000 0.988 128 V HN 0.344 nan 8.190 nan 0.000 0.466 129 P HA 0.376 nan 4.420 nan 0.000 0.284 129 P C 0.007 177.192 177.300 -0.192 0.000 1.287 129 P CA -0.484 62.519 63.100 -0.163 0.000 0.824 129 P CB 0.806 32.462 31.700 -0.074 0.000 1.180 130 N N -2.993 115.492 118.700 -0.360 0.000 2.815 130 N HA -0.122 4.754 4.740 0.227 0.000 0.247 130 N C 0.159 175.553 175.510 -0.193 0.000 1.030 130 N CA 1.380 54.293 53.050 -0.228 0.000 0.881 130 N CB -1.605 36.880 38.487 -0.003 0.000 1.134 130 N HN 0.483 nan 8.380 nan 0.000 0.582 131 V N -3.715 116.064 119.914 -0.225 0.000 3.040 131 V HA 0.747 5.003 4.120 0.227 0.000 0.312 131 V C -2.657 173.311 176.094 -0.211 0.000 1.115 131 V CA -2.157 60.017 62.300 -0.209 0.000 0.998 131 V CB 2.281 34.001 31.823 -0.172 0.000 1.042 131 V HN -0.277 nan 8.190 nan 0.000 0.433 132 P HA 0.321 nan 4.420 nan 0.000 0.267 132 P C -0.179 177.049 177.300 -0.120 0.000 1.209 132 P CA 0.198 63.173 63.100 -0.208 0.000 0.763 132 P CB 0.170 31.523 31.700 -0.579 0.000 0.816 133 I N 4.329 124.857 120.570 -0.070 0.000 2.581 133 I HA 0.015 4.322 4.170 0.227 0.000 0.285 133 I C 1.198 177.207 176.117 -0.181 0.000 1.129 133 I CA 0.340 61.498 61.300 -0.237 0.000 1.397 133 I CB 0.106 37.839 38.000 -0.445 0.000 1.399 133 I HN 0.135 nan 8.210 nan 0.000 0.537 134 R N 6.674 127.078 120.500 -0.161 0.000 2.408 134 R HA 0.282 4.759 4.340 0.227 0.000 0.308 134 R C -0.985 175.353 176.300 0.064 0.000 1.210 134 R CA -0.477 55.645 56.100 0.036 0.000 1.115 134 R CB 0.095 30.401 30.300 0.010 0.000 1.127 134 R HN 0.349 nan 8.270 nan 0.000 0.523 135 F N 0.772 120.931 119.950 0.349 0.000 2.495 135 F HA 0.037 4.707 4.527 0.238 0.000 0.365 135 F C 1.897 177.892 175.800 0.324 0.000 1.090 135 F CA 0.118 58.302 58.000 0.308 0.000 1.235 135 F CB 1.098 40.283 39.000 0.309 0.000 1.119 135 F HN 0.411 nan 8.300 nan 0.000 0.562 136 T N -1.598 113.167 114.554 0.351 0.000 2.959 136 T HA 0.106 4.592 4.350 0.227 0.000 0.254 136 T C 0.539 175.343 174.700 0.173 0.000 1.003 136 T CA -0.451 61.800 62.100 0.252 0.000 0.950 136 T CB -0.030 68.926 68.868 0.148 0.000 1.090 136 T HN 0.390 nan 8.240 nan 0.000 0.503 137 K N 2.200 122.688 120.400 0.146 0.000 2.349 137 K HA 0.281 4.737 4.320 0.227 0.000 0.289 137 K C -0.728 175.814 176.600 -0.097 0.000 1.064 137 K CA -0.580 55.686 56.287 -0.034 0.000 0.947 137 K CB 0.168 32.615 32.500 -0.088 0.000 1.007 137 K HN 0.168 nan 8.250 nan 0.000 0.478 138 I N 7.120 127.617 120.570 -0.120 0.000 2.291 138 I HA 0.069 4.375 4.170 0.227 0.000 0.290 138 I C 0.354 176.401 176.117 -0.118 0.000 1.050 138 I CA -0.234 61.047 61.300 -0.032 0.000 1.245 138 I CB -0.050 37.981 38.000 0.051 0.000 1.405 138 I HN 0.682 nan 8.210 nan 0.000 0.478 139 F N 5.436 125.461 119.950 0.126 0.000 2.335 139 F HA 0.034 4.708 4.527 0.246 0.000 0.296 139 F C 0.540 176.463 175.800 0.206 0.000 1.091 139 F CA 0.478 58.556 58.000 0.129 0.000 1.399 139 F CB 0.028 39.088 39.000 0.099 0.000 1.067 139 F HN 0.375 nan 8.300 nan 0.000 0.520 140 Y N -0.243 120.196 120.300 0.232 0.000 2.409 140 Y HA 0.341 5.030 4.550 0.231 0.000 0.321 140 Y C -0.974 175.043 175.900 0.196 0.000 1.209 140 Y CA -1.544 56.653 58.100 0.160 0.000 1.086 140 Y CB 0.946 39.474 38.460 0.113 0.000 1.320 140 Y HN -0.089 nan 8.280 nan 0.000 0.440 141 N N 3.663 122.119 118.700 -0.407 0.000 2.471 141 N HA 0.006 4.882 4.740 0.227 0.000 0.253 141 N C 0.410 175.732 175.510 -0.313 0.000 1.451 141 N CA 0.333 53.309 53.050 -0.124 0.000 1.068 141 N CB 0.229 38.804 38.487 0.147 0.000 1.396 141 N HN 0.893 nan 8.380 nan 0.000 0.524 142 Q N -0.063 119.272 119.800 -0.774 0.000 2.133 142 Q HA -0.200 4.276 4.340 0.227 0.000 0.208 142 Q C 0.520 176.396 176.000 -0.206 0.000 0.991 142 Q CA 1.938 57.475 55.803 -0.443 0.000 0.867 142 Q CB 0.253 28.733 28.738 -0.430 0.000 0.911 142 Q HN 0.402 nan 8.270 nan 0.000 0.417 143 Q N -0.100 119.583 119.800 -0.196 0.000 2.444 143 Q HA 0.074 4.551 4.340 0.227 0.000 0.206 143 Q C -0.274 175.494 176.000 -0.387 0.000 0.948 143 Q CA 0.446 56.042 55.803 -0.345 0.000 0.946 143 Q CB 0.317 28.662 28.738 -0.655 0.000 1.027 143 Q HN 0.415 nan 8.270 nan 0.000 0.513 144 N N -0.284 118.325 118.700 -0.151 0.000 2.708 144 N HA -0.214 4.662 4.740 0.227 0.000 0.249 144 N C -0.212 175.354 175.510 0.093 0.000 1.097 144 N CA 0.542 53.587 53.050 -0.009 0.000 0.710 144 N CB -0.790 37.685 38.487 -0.020 0.000 1.032 144 N HN 0.386 nan 8.380 nan 0.000 0.551 145 H N -1.760 117.444 119.070 0.225 0.000 2.535 145 H HA 0.058 4.749 4.556 0.225 0.000 0.273 145 H C 0.189 175.629 175.328 0.186 0.000 0.983 145 H CA 0.534 56.685 56.048 0.171 0.000 1.238 145 H CB -0.017 29.916 29.762 0.284 0.000 1.412 145 H HN 0.506 nan 8.280 nan 0.000 0.562 146 Y N 1.600 122.058 120.300 0.262 0.000 2.323 146 Y HA 0.301 4.992 4.550 0.234 0.000 0.331 146 Y C -0.470 175.525 175.900 0.157 0.000 1.092 146 Y CA -1.148 57.022 58.100 0.115 0.000 1.150 146 Y CB 0.943 39.364 38.460 -0.065 0.000 1.200 146 Y HN -0.112 nan 8.280 nan 0.000 0.472 147 D N 3.962 123.981 120.400 -0.635 0.000 2.440 147 D HA 0.226 5.002 4.640 0.227 0.000 0.239 147 D C 0.788 176.697 176.300 -0.652 0.000 1.084 147 D CA -0.069 53.689 54.000 -0.403 0.000 0.843 147 D CB 1.599 42.349 40.800 -0.082 0.000 1.097 147 D HN 0.984 nan 8.370 nan 0.000 0.531 148 G N 2.115 110.736 108.800 -0.298 0.000 2.559 148 G HA2 -0.171 3.925 3.960 0.227 0.000 0.216 148 G HA3 -0.171 3.925 3.960 0.227 0.000 0.216 148 G C 1.326 176.219 174.900 -0.012 0.000 1.126 148 G CA 0.321 45.424 45.100 0.004 0.000 0.778 148 G HN 0.461 nan 8.290 nan 0.000 0.543 149 S N -0.065 115.596 115.700 -0.065 0.000 2.436 149 S HA -0.068 4.538 4.470 0.227 0.000 0.228 149 S C 2.459 177.016 174.600 -0.072 0.000 1.014 149 S CA 1.644 59.813 58.200 -0.052 0.000 0.950 149 S CB -0.031 63.135 63.200 -0.058 0.000 0.784 149 S HN 0.679 nan 8.310 nan 0.000 0.504 150 T N -2.880 111.614 114.554 -0.100 0.000 2.971 150 T HA 0.444 4.931 4.350 0.227 0.000 0.252 150 T C 1.445 176.060 174.700 -0.141 0.000 1.022 150 T CA 0.777 62.801 62.100 -0.126 0.000 0.980 150 T CB 0.357 69.170 68.868 -0.092 0.000 1.044 150 T HN 0.485 nan 8.240 nan 0.000 0.501 151 G N 1.735 110.475 108.800 -0.101 0.000 2.148 151 G HA2 -0.237 3.859 3.960 0.227 0.000 0.254 151 G HA3 -0.237 3.859 3.960 0.227 0.000 0.254 151 G C -0.162 174.865 174.900 0.210 0.000 0.981 151 G CA 0.353 45.533 45.100 0.134 0.000 0.670 151 G HN 0.706 nan 8.290 nan 0.000 0.528 152 K N -0.637 119.710 120.400 -0.089 0.000 2.203 152 K HA 0.646 5.102 4.320 0.227 0.000 0.251 152 K C -0.682 175.834 176.600 -0.141 0.000 0.944 152 K CA -1.047 55.214 56.287 -0.044 0.000 0.829 152 K CB 1.787 34.048 32.500 -0.399 0.000 1.125 152 K HN 0.107 nan 8.250 nan 0.000 0.430 153 F N 2.303 122.202 119.950 -0.085 0.000 2.394 153 F HA 0.335 5.009 4.527 0.244 0.000 0.340 153 F C -1.137 174.522 175.800 -0.235 0.000 1.105 153 F CA -0.535 57.391 58.000 -0.123 0.000 1.124 153 F CB 0.539 39.484 39.000 -0.091 0.000 1.145 153 F HN 0.368 nan 8.300 nan 0.000 0.505 154 Y N 5.530 125.284 120.300 -0.911 0.000 2.328 154 Y HA 0.326 5.014 4.550 0.229 0.000 0.333 154 Y C 0.080 175.315 175.900 -1.109 0.000 0.958 154 Y CA -0.871 56.807 58.100 -0.703 0.000 1.167 154 Y CB 1.200 39.445 38.460 -0.357 0.000 1.151 154 Y HN 0.812 nan 8.280 nan 0.000 0.470 155 C N 3.936 122.865 119.300 -0.619 0.000 2.629 155 C HA 0.186 4.782 4.460 0.227 0.000 0.410 155 C C 0.808 175.662 174.990 -0.227 0.000 1.339 155 C CA 0.062 58.844 59.018 -0.393 0.000 1.810 155 C CB -1.055 26.600 27.740 -0.143 0.000 2.549 155 C HN 1.016 nan 8.230 nan 0.000 0.589 156 N N 3.146 121.697 118.700 -0.249 0.000 2.159 156 N HA 0.410 5.287 4.740 0.227 0.000 0.217 156 N C -0.890 174.642 175.510 0.037 0.000 1.223 156 N CA 0.091 53.040 53.050 -0.169 0.000 0.896 156 N CB 0.287 38.535 38.487 -0.399 0.000 1.064 156 N HN 0.684 nan 8.380 nan 0.000 0.518 157 I N 1.328 121.990 120.570 0.152 0.000 2.548 157 I HA 0.314 4.620 4.170 0.227 0.000 0.287 157 I C -2.593 173.710 176.117 0.310 0.000 1.103 157 I CA -2.112 59.329 61.300 0.235 0.000 1.049 157 I CB 2.909 41.071 38.000 0.270 0.000 1.232 157 I HN -0.230 nan 8.210 nan 0.000 0.429 158 P HA 0.363 nan 4.420 nan 0.000 0.271 158 P C -0.094 177.360 177.300 0.256 0.000 1.216 158 P CA 0.476 63.712 63.100 0.227 0.000 0.771 158 P CB 1.674 33.487 31.700 0.188 0.000 0.864 159 G N 2.009 110.865 108.800 0.093 0.000 2.333 159 G HA2 0.178 4.275 3.960 0.227 0.000 0.288 159 G HA3 0.178 4.275 3.960 0.227 0.000 0.288 159 G C -1.999 172.908 174.900 0.012 0.000 1.286 159 G CA -0.786 44.356 45.100 0.071 0.000 0.865 159 G HN 0.560 nan 8.290 nan 0.000 0.506 160 L N 0.700 121.970 121.223 0.079 0.000 2.276 160 L HA 0.653 5.129 4.340 0.227 0.000 0.286 160 L C -0.994 175.806 176.870 -0.118 0.000 1.061 160 L CA -0.691 54.212 54.840 0.105 0.000 0.807 160 L CB 0.675 42.818 42.059 0.140 0.000 1.177 160 L HN 0.571 nan 8.230 nan 0.000 0.429 161 Y N 3.494 123.765 120.300 -0.049 0.000 2.468 161 Y HA 0.307 4.989 4.550 0.220 0.000 0.342 161 Y C -0.474 175.209 175.900 -0.362 0.000 1.021 161 Y CA -0.493 57.449 58.100 -0.263 0.000 1.079 161 Y CB 1.672 39.967 38.460 -0.275 0.000 1.226 161 Y HN 0.396 nan 8.280 nan 0.000 0.460 162 Y N 2.981 122.797 120.300 -0.806 0.000 2.360 162 Y HA 0.645 5.176 4.550 -0.032 0.000 0.337 162 Y C -1.786 173.493 175.900 -1.035 0.000 1.039 162 Y CA -1.768 55.849 58.100 -0.805 0.000 1.109 162 Y CB 0.612 38.416 38.460 -1.092 0.000 1.201 162 Y HN 0.474 nan 8.280 nan 0.000 0.458 163 F N 2.916 122.348 119.950 -0.865 0.000 2.563 163 F HA 0.633 5.288 4.527 0.213 0.000 0.316 163 F C -0.239 175.088 175.800 -0.790 0.000 1.076 163 F CA -0.729 56.889 58.000 -0.638 0.000 0.921 163 F CB 2.333 41.217 39.000 -0.194 0.000 1.209 163 F HN 0.396 nan 8.300 nan 0.000 0.462 164 S N 2.297 117.828 115.700 -0.282 0.000 2.543 164 S HA 0.717 5.324 4.470 0.227 0.000 0.271 164 S C -1.952 172.612 174.600 -0.060 0.000 1.148 164 S CA -0.529 57.478 58.200 -0.321 0.000 0.914 164 S CB 0.815 63.826 63.200 -0.314 0.000 1.096 164 S HN 0.611 nan 8.310 nan 0.000 0.471 165 Y N 1.057 121.229 120.300 -0.213 0.000 2.562 165 Y HA 0.772 5.497 4.550 0.291 0.000 0.345 165 Y C -1.041 174.601 175.900 -0.430 0.000 1.045 165 Y CA -1.041 56.981 58.100 -0.131 0.000 1.028 165 Y CB 1.221 39.682 38.460 0.002 0.000 1.297 165 Y HN 0.655 nan 8.280 nan 0.000 0.463 166 H N 4.542 123.754 119.070 0.236 0.000 3.239 166 H HA 0.499 5.161 4.556 0.177 0.000 0.320 166 H C -1.105 174.351 175.328 0.213 0.000 1.074 166 H CA -0.515 55.621 56.048 0.146 0.000 1.553 166 H CB 1.844 31.634 29.762 0.046 0.000 1.752 166 H HN 0.942 nan 8.280 nan 0.000 0.513 167 I N -0.748 120.007 120.570 0.309 0.000 2.892 167 I HA 0.661 4.968 4.170 0.227 0.000 0.306 167 I C -0.657 175.519 176.117 0.098 0.000 1.078 167 I CA -0.846 60.591 61.300 0.228 0.000 1.032 167 I CB 2.760 40.893 38.000 0.222 0.000 1.229 167 I HN 0.101 nan 8.210 nan 0.000 0.435 168 T N 3.733 118.298 114.554 0.018 0.000 2.786 168 T HA 0.562 5.049 4.350 0.227 0.000 0.283 168 T C -0.442 174.095 174.700 -0.273 0.000 0.992 168 T CA -0.425 61.580 62.100 -0.157 0.000 0.954 168 T CB 1.601 70.336 68.868 -0.221 0.000 0.934 168 T HN 0.415 nan 8.240 nan 0.000 0.440 169 V N 4.103 123.842 119.914 -0.290 0.000 2.417 169 V HA 0.349 4.605 4.120 0.227 0.000 0.291 169 V C -1.074 174.843 176.094 -0.296 0.000 1.024 169 V CA -0.954 61.213 62.300 -0.223 0.000 0.861 169 V CB 1.083 32.851 31.823 -0.091 0.000 0.985 169 V HN 0.824 nan 8.190 nan 0.000 0.436 170 Y N 6.925 127.242 120.300 0.029 0.000 2.751 170 Y HA 0.719 5.408 4.550 0.232 0.000 0.333 170 Y C 0.397 176.327 175.900 0.049 0.000 1.122 170 Y CA -0.438 57.679 58.100 0.028 0.000 1.367 170 Y CB 0.259 38.756 38.460 0.063 0.000 1.242 170 Y HN 0.745 nan 8.280 nan 0.000 0.505 171 M N -0.947 118.735 119.600 0.136 0.000 3.277 171 M HA 0.715 5.332 4.480 0.227 0.000 0.282 171 M C -1.473 174.875 176.300 0.079 0.000 1.009 171 M CA -1.173 54.193 55.300 0.112 0.000 0.822 171 M CB 0.860 33.515 32.600 0.092 0.000 1.620 171 M HN 0.095 nan 8.290 nan 0.000 0.557 172 K N -0.102 120.345 120.400 0.078 0.000 2.166 172 K HA 0.635 5.092 4.320 0.227 0.000 0.245 172 K C -0.142 176.498 176.600 0.067 0.000 0.967 172 K CA 0.083 56.413 56.287 0.072 0.000 0.863 172 K CB 0.828 33.370 32.500 0.070 0.000 1.107 172 K HN 1.053 nan 8.250 nan 0.000 0.436 173 D N -0.067 120.387 120.400 0.090 0.000 2.697 173 D HA -0.136 4.641 4.640 0.227 0.000 0.238 173 D C -0.483 175.809 176.300 -0.013 0.000 1.152 173 D CA 0.880 54.938 54.000 0.097 0.000 0.666 173 D CB -1.489 39.353 40.800 0.070 0.000 1.037 173 D HN 0.451 nan 8.370 nan 0.000 0.423 174 V N 1.207 121.137 119.914 0.027 0.000 2.583 174 V HA 0.324 4.580 4.120 0.227 0.000 0.287 174 V C 0.979 176.993 176.094 -0.135 0.000 1.051 174 V CA 0.261 62.545 62.300 -0.028 0.000 1.010 174 V CB 1.555 33.382 31.823 0.008 0.000 0.988 174 V HN 0.178 nan 8.190 nan 0.000 0.478 175 K N 3.373 123.673 120.400 -0.167 0.000 2.427 175 K HA 0.736 5.192 4.320 0.227 0.000 0.252 175 K C -1.583 174.919 176.600 -0.163 0.000 0.931 175 K CA -0.693 55.398 56.287 -0.327 0.000 0.793 175 K CB 2.566 34.810 32.500 -0.427 0.000 1.211 175 K HN 0.395 nan 8.250 nan 0.000 0.426 176 V N 1.782 121.520 119.914 -0.293 0.000 2.495 176 V HA 0.420 4.677 4.120 0.227 0.000 0.298 176 V C -0.647 175.330 176.094 -0.194 0.000 1.031 176 V CA -0.671 61.523 62.300 -0.178 0.000 0.871 176 V CB 1.857 33.587 31.823 -0.155 0.000 0.988 176 V HN 0.775 nan 8.190 nan 0.000 0.432 177 S N 4.520 120.229 115.700 0.014 0.000 2.532 177 S HA 0.661 5.267 4.470 0.227 0.000 0.299 177 S C -0.847 173.754 174.600 0.001 0.000 1.105 177 S CA -0.458 57.817 58.200 0.125 0.000 1.018 177 S CB 1.718 65.229 63.200 0.519 0.000 1.021 177 S HN 0.624 nan 8.310 nan 0.000 0.483 178 L N 3.871 125.017 121.223 -0.129 0.000 2.264 178 L HA 0.656 5.132 4.340 0.227 0.000 0.289 178 L C -1.566 175.132 176.870 -0.288 0.000 1.044 178 L CA -0.074 54.633 54.840 -0.222 0.000 0.807 178 L CB -0.138 41.828 42.059 -0.155 0.000 1.192 178 L HN 0.480 nan 8.230 nan 0.000 0.425 179 F N 4.373 123.901 119.950 -0.703 0.000 2.425 179 F HA 0.544 5.205 4.527 0.224 0.000 0.331 179 F C 0.235 175.563 175.800 -0.787 0.000 1.085 179 F CA -0.438 57.026 58.000 -0.894 0.000 1.028 179 F CB 1.433 39.382 39.000 -1.752 0.000 1.177 179 F HN 0.411 nan 8.300 nan 0.000 0.487 180 K N 3.461 123.629 120.400 -0.386 0.000 2.579 180 K HA 0.374 4.831 4.320 0.227 0.000 0.250 180 K C -0.128 176.412 176.600 -0.100 0.000 0.952 180 K CA -0.399 55.756 56.287 -0.221 0.000 0.857 180 K CB 0.870 33.280 32.500 -0.150 0.000 1.123 180 K HN 0.739 nan 8.250 nan 0.000 0.433 181 K N 1.302 121.713 120.400 0.017 0.000 10.062 181 K HA -0.265 4.191 4.320 0.227 0.000 0.515 181 K C 0.144 176.909 176.600 0.275 0.000 0.373 181 K CA 2.230 58.606 56.287 0.148 0.000 1.953 181 K CB -1.103 31.450 32.500 0.089 0.000 0.729 181 K HN 0.871 nan 8.250 nan 0.000 1.124 182 D N -0.055 120.472 120.400 0.212 0.000 2.489 182 D HA 0.068 4.845 4.640 0.227 0.000 0.343 182 D C -0.477 176.026 176.300 0.339 0.000 1.295 182 D CA 0.066 54.275 54.000 0.348 0.000 0.908 182 D CB 0.141 41.081 40.800 0.234 0.000 1.382 182 D HN 0.499 nan 8.370 nan 0.000 0.468 183 K N 0.234 120.685 120.400 0.084 0.000 2.435 183 K HA 0.804 5.260 4.320 0.227 0.000 0.251 183 K C -0.702 175.467 176.600 -0.717 0.000 0.954 183 K CA -1.065 55.102 56.287 -0.200 0.000 0.820 183 K CB 2.516 34.936 32.500 -0.133 0.000 1.292 183 K HN -0.039 nan 8.250 nan 0.000 0.436 184 A N 1.658 123.788 122.820 -1.149 0.000 2.492 184 A HA 0.268 4.724 4.320 0.227 0.000 0.254 184 A C 0.892 178.187 177.584 -0.482 0.000 1.091 184 A CA -0.300 51.087 52.037 -1.084 0.000 0.768 184 A CB -0.079 18.441 19.000 -0.799 0.000 1.028 184 A HN 0.761 nan 8.150 nan 0.000 0.498 185 V N 1.273 120.974 119.914 -0.355 0.000 3.263 185 V HA 0.377 4.633 4.120 0.227 0.000 0.248 185 V C 0.516 176.551 176.094 -0.099 0.000 1.145 185 V CA 0.368 62.556 62.300 -0.186 0.000 1.107 185 V CB -0.745 30.988 31.823 -0.149 0.000 0.797 185 V HN 0.587 nan 8.190 nan 0.000 0.467 186 L N 0.723 121.896 121.223 -0.084 0.000 2.385 186 L HA 0.623 5.100 4.340 0.227 0.000 0.273 186 L C -1.609 175.326 176.870 0.107 0.000 0.990 186 L CA -0.532 54.322 54.840 0.024 0.000 0.821 186 L CB 2.620 44.711 42.059 0.053 0.000 1.279 186 L HN 0.237 nan 8.230 nan 0.000 0.412 187 F N 1.784 121.715 119.950 -0.033 0.000 2.499 187 F HA 0.455 5.119 4.527 0.229 0.000 0.333 187 F C -0.308 175.527 175.800 0.058 0.000 1.138 187 F CA -0.333 57.663 58.000 -0.008 0.000 0.945 187 F CB 1.899 40.876 39.000 -0.038 0.000 1.181 187 F HN 0.201 nan 8.300 nan 0.000 0.435 188 T N 6.391 120.758 114.554 -0.311 0.000 2.791 188 T HA 0.234 4.720 4.350 0.227 0.000 0.288 188 T C -1.182 173.396 174.700 -0.204 0.000 0.999 188 T CA -0.246 61.769 62.100 -0.142 0.000 0.952 188 T CB 0.392 69.264 68.868 0.007 0.000 0.938 188 T HN 0.590 nan 8.240 nan 0.000 0.444 189 Y N 3.451 123.624 120.300 -0.212 0.000 2.584 189 Y HA 0.182 4.866 4.550 0.224 0.000 0.358 189 Y C -0.427 175.441 175.900 -0.053 0.000 1.028 189 Y CA -1.261 56.749 58.100 -0.149 0.000 1.148 189 Y CB 0.333 38.749 38.460 -0.072 0.000 1.126 189 Y HN 0.560 nan 8.280 nan 0.000 0.658 190 D N 3.140 123.614 120.400 0.123 0.000 2.533 190 D HA -0.078 4.698 4.640 0.227 0.000 0.236 190 D C 1.038 177.282 176.300 -0.092 0.000 1.137 190 D CA 0.784 54.788 54.000 0.006 0.000 0.867 190 D CB 1.622 42.441 40.800 0.031 0.000 1.170 190 D HN 0.846 nan 8.370 nan 0.000 0.474 191 Q N 1.272 120.979 119.800 -0.155 0.000 2.424 191 Q HA 0.011 4.487 4.340 0.227 0.000 0.204 191 Q C 1.565 177.513 176.000 -0.087 0.000 0.933 191 Q CA 0.832 56.520 55.803 -0.191 0.000 0.929 191 Q CB -0.956 27.672 28.738 -0.184 0.000 1.037 191 Q HN 0.747 nan 8.270 nan 0.000 0.511 192 Y N 0.906 121.177 120.300 -0.048 0.000 2.706 192 Y HA 0.455 5.141 4.550 0.227 0.000 0.362 192 Y C 0.685 176.582 175.900 -0.005 0.000 1.107 192 Y CA -0.312 57.774 58.100 -0.023 0.000 1.477 192 Y CB -0.886 37.565 38.460 -0.016 0.000 1.326 192 Y HN 0.570 nan 8.280 nan 0.000 0.499 193 Q N 0.939 120.741 119.800 0.003 0.000 2.243 193 Q HA 0.564 5.040 4.340 0.227 0.000 0.252 193 Q C -1.097 174.916 176.000 0.021 0.000 0.909 193 Q CA -0.270 55.549 55.803 0.026 0.000 0.922 193 Q CB 1.766 30.544 28.738 0.066 0.000 1.215 193 Q HN 0.714 nan 8.270 nan 0.000 0.427 194 E N 0.973 121.186 120.200 0.021 0.000 2.478 194 E HA 0.197 4.683 4.350 0.227 0.000 0.293 194 E C -1.514 175.098 176.600 0.021 0.000 1.011 194 E CA -0.381 56.031 56.400 0.019 0.000 0.834 194 E CB 0.845 30.552 29.700 0.011 0.000 1.226 194 E HN 0.429 nan 8.360 nan 0.000 0.419 195 K N 1.543 121.958 120.400 0.025 0.000 3.434 195 K HA -0.174 4.282 4.320 0.227 0.000 0.303 195 K C -0.483 176.143 176.600 0.044 0.000 1.351 195 K CA 0.937 57.242 56.287 0.030 0.000 0.900 195 K CB -2.233 30.282 32.500 0.024 0.000 1.385 195 K HN 0.825 nan 8.250 nan 0.000 0.477 196 N N -1.263 117.465 118.700 0.047 0.000 2.725 196 N HA -0.212 4.664 4.740 0.227 0.000 0.249 196 N C -1.201 174.346 175.510 0.062 0.000 1.103 196 N CA 0.795 53.884 53.050 0.064 0.000 0.707 196 N CB -0.597 37.942 38.487 0.087 0.000 1.043 196 N HN 0.062 nan 8.380 nan 0.000 0.553 197 V N 0.674 120.600 119.914 0.020 0.000 2.419 197 V HA 0.261 4.517 4.120 0.227 0.000 0.287 197 V C -0.469 175.585 176.094 -0.067 0.000 1.017 197 V CA -0.617 61.654 62.300 -0.050 0.000 0.844 197 V CB 1.866 33.669 31.823 -0.033 0.000 1.011 197 V HN 0.098 nan 8.190 nan 0.000 0.429 198 D N 3.610 123.954 120.400 -0.094 0.000 2.308 198 D HA 0.469 5.245 4.640 0.227 0.000 0.242 198 D C -0.316 175.941 176.300 -0.071 0.000 1.059 198 D CA -0.253 53.717 54.000 -0.050 0.000 0.830 198 D CB 1.495 42.290 40.800 -0.008 0.000 1.161 198 D HN 0.536 nan 8.370 nan 0.000 0.494 199 Q N 2.423 122.204 119.800 -0.031 0.000 2.506 199 Q HA 0.596 5.072 4.340 0.227 0.000 0.242 199 Q C -0.899 175.126 176.000 0.042 0.000 1.060 199 Q CA -0.903 54.897 55.803 -0.004 0.000 0.826 199 Q CB 1.728 30.464 28.738 -0.002 0.000 1.169 199 Q HN 0.462 nan 8.270 nan 0.000 0.521 200 A N 1.941 124.805 122.820 0.073 0.000 2.303 200 A HA 0.778 5.234 4.320 0.227 0.000 0.317 200 A C -0.056 177.628 177.584 0.166 0.000 1.149 200 A CA -0.420 51.686 52.037 0.115 0.000 0.822 200 A CB 1.049 20.128 19.000 0.130 0.000 1.131 200 A HN 0.655 nan 8.150 nan 0.000 0.493 201 S N 0.182 115.905 115.700 0.037 0.000 2.627 201 S HA 0.958 5.564 4.470 0.227 0.000 0.283 201 S C -0.296 173.934 174.600 -0.617 0.000 1.127 201 S CA -0.184 57.840 58.200 -0.293 0.000 0.863 201 S CB 1.749 64.856 63.200 -0.156 0.000 1.121 201 S HN 2.247 nan 8.310 nan 0.000 0.479 202 G N 0.019 108.076 108.800 -1.239 0.000 2.519 202 G HA2 0.609 4.706 3.960 0.227 0.000 0.292 202 G HA3 0.609 4.706 3.960 0.227 0.000 0.292 202 G C -1.249 173.177 174.900 -0.791 0.000 1.507 202 G CA -0.157 44.390 45.100 -0.920 0.000 0.806 202 G HN 1.746 nan 8.290 nan 0.000 0.523 203 S N -1.565 113.901 115.700 -0.389 0.000 2.541 203 S HA 0.879 5.485 4.470 0.227 0.000 0.271 203 S C -1.273 173.225 174.600 -0.171 0.000 1.133 203 S CA -0.604 57.389 58.200 -0.346 0.000 0.876 203 S CB 1.956 65.021 63.200 -0.225 0.000 1.105 203 S HN 2.122 nan 8.310 nan 0.000 0.470 204 V N 2.116 121.910 119.914 -0.201 0.000 3.225 204 V HA 0.554 4.810 4.120 0.227 0.000 0.293 204 V C -2.009 174.114 176.094 0.048 0.000 1.405 204 V CA -0.983 61.313 62.300 -0.008 0.000 1.038 204 V CB 2.075 33.917 31.823 0.031 0.000 1.123 204 V HN 1.054 nan 8.190 nan 0.000 0.447 205 L N 4.857 126.165 121.223 0.140 0.000 2.296 205 L HA 0.654 5.131 4.340 0.227 0.000 0.286 205 L C -0.985 176.002 176.870 0.195 0.000 1.023 205 L CA -0.494 54.451 54.840 0.176 0.000 0.812 205 L CB 1.595 43.744 42.059 0.150 0.000 1.223 205 L HN 0.451 nan 8.230 nan 0.000 0.421 206 L N 3.080 124.469 121.223 0.277 0.000 2.385 206 L HA 0.448 4.924 4.340 0.227 0.000 0.273 206 L C -0.410 176.660 176.870 0.333 0.000 0.990 206 L CA -0.734 54.274 54.840 0.280 0.000 0.821 206 L CB 2.045 44.267 42.059 0.271 0.000 1.279 206 L HN 0.550 nan 8.230 nan 0.000 0.412 207 H N 4.854 124.055 119.070 0.218 0.000 2.580 207 H HA 0.551 5.243 4.556 0.226 0.000 0.322 207 H C -1.496 173.974 175.328 0.237 0.000 1.082 207 H CA -0.162 56.031 56.048 0.242 0.000 1.383 207 H CB 1.195 31.059 29.762 0.169 0.000 1.450 207 H HN 0.458 nan 8.280 nan 0.000 0.505 208 L N 3.745 124.873 121.223 -0.158 0.000 2.354 208 L HA 0.359 4.836 4.340 0.227 0.000 0.264 208 L C -0.076 176.765 176.870 -0.049 0.000 1.008 208 L CA -1.016 53.821 54.840 -0.006 0.000 0.819 208 L CB 2.304 44.358 42.059 -0.008 0.000 1.339 208 L HN 0.554 nan 8.230 nan 0.000 0.420 209 E N 0.823 121.068 120.200 0.076 0.000 2.235 209 E HA 0.368 4.855 4.350 0.227 0.000 0.265 209 E C -0.827 175.821 176.600 0.080 0.000 0.940 209 E CA -0.881 55.585 56.400 0.110 0.000 0.819 209 E CB 2.596 32.382 29.700 0.142 0.000 1.206 209 E HN 0.159 nan 8.360 nan 0.000 0.409 210 V N 1.373 121.339 119.914 0.086 0.000 2.644 210 V HA 0.149 4.405 4.120 0.227 0.000 0.305 210 V C 1.502 177.625 176.094 0.049 0.000 1.053 210 V CA 1.999 64.334 62.300 0.059 0.000 1.186 210 V CB 0.118 31.982 31.823 0.068 0.000 0.895 210 V HN 1.044 nan 8.190 nan 0.000 0.490 211 G N 3.743 112.561 108.800 0.030 0.000 2.234 211 G HA2 -0.194 3.903 3.960 0.227 0.000 0.235 211 G HA3 -0.194 3.903 3.960 0.227 0.000 0.235 211 G C -0.026 174.912 174.900 0.064 0.000 0.997 211 G CA 0.020 45.155 45.100 0.058 0.000 0.623 211 G HN 0.678 nan 8.290 nan 0.000 0.514 212 D N 1.982 122.406 120.400 0.040 0.000 2.458 212 D HA 0.406 5.183 4.640 0.227 0.000 0.243 212 D C 0.833 177.142 176.300 0.013 0.000 1.146 212 D CA 0.648 54.676 54.000 0.047 0.000 0.877 212 D CB 0.612 41.443 40.800 0.051 0.000 1.176 212 D HN 0.590 nan 8.370 nan 0.000 0.461 213 Q N 0.490 120.324 119.800 0.057 0.000 2.274 213 Q HA 0.661 5.138 4.340 0.227 0.000 0.260 213 Q C -0.812 175.292 176.000 0.173 0.000 0.974 213 Q CA -0.945 54.880 55.803 0.037 0.000 0.876 213 Q CB 2.372 31.156 28.738 0.078 0.000 1.297 213 Q HN 0.149 nan 8.270 nan 0.000 0.446 214 V N 2.293 122.348 119.914 0.236 0.000 2.686 214 V HA 0.670 4.927 4.120 0.227 0.000 0.306 214 V C -1.253 175.102 176.094 0.434 0.000 1.065 214 V CA -0.716 61.664 62.300 0.134 0.000 0.894 214 V CB 0.976 32.747 31.823 -0.087 0.000 1.004 214 V HN 0.915 nan 8.190 nan 0.000 0.424 215 W N 4.043 125.412 121.300 0.115 0.000 2.959 215 W HA 0.840 5.638 4.660 0.231 0.000 0.358 215 W C -2.453 173.983 176.519 -0.138 0.000 1.228 215 W CA -1.147 56.242 57.345 0.072 0.000 1.183 215 W CB 0.995 30.463 29.460 0.013 0.000 1.467 215 W HN 0.425 nan 8.180 nan 0.000 0.578 216 L N 1.970 123.146 121.223 -0.079 0.000 2.334 216 L HA 0.636 5.113 4.340 0.227 0.000 0.272 216 L C -0.246 176.630 176.870 0.011 0.000 1.020 216 L CA -1.004 53.691 54.840 -0.242 0.000 0.812 216 L CB 1.891 43.679 42.059 -0.451 0.000 1.264 216 L HN 0.664 nan 8.230 nan 0.000 0.439 217 Q N 1.373 121.129 119.800 -0.073 0.000 2.353 217 Q HA 0.607 5.083 4.340 0.227 0.000 0.275 217 Q C -1.656 174.181 176.000 -0.272 0.000 1.029 217 Q CA -0.647 55.070 55.803 -0.144 0.000 0.848 217 Q CB 2.996 31.651 28.738 -0.139 0.000 1.390 217 Q HN 0.489 nan 8.270 nan 0.000 0.401 218 V N -0.116 119.539 119.914 -0.433 0.000 3.046 218 V HA 0.792 5.048 4.120 0.227 0.000 0.316 218 V C -1.609 174.099 176.094 -0.643 0.000 1.104 218 V CA -0.434 61.640 62.300 -0.377 0.000 1.006 218 V CB 1.689 33.399 31.823 -0.189 0.000 1.058 218 V HN 0.777 nan 8.190 nan 0.000 0.440 219 Y N 0.703 120.983 120.300 -0.033 0.000 2.562 219 Y HA 0.975 5.660 4.550 0.225 0.000 0.345 219 Y C 0.518 176.389 175.900 -0.047 0.000 1.045 219 Y CA 0.027 58.117 58.100 -0.018 0.000 1.028 219 Y CB 2.462 40.930 38.460 0.014 0.000 1.297 219 Y HN 1.330 nan 8.280 nan 0.000 0.463 220 G N -0.896 107.980 108.800 0.125 0.000 2.341 220 G HA2 0.401 4.498 3.960 0.227 0.000 0.293 220 G HA3 0.401 4.498 3.960 0.227 0.000 0.293 220 G C -2.226 172.713 174.900 0.065 0.000 1.298 220 G CA -0.318 44.820 45.100 0.064 0.000 0.868 220 G HN 0.771 nan 8.290 nan 0.000 0.540 221 D N -0.740 119.698 120.400 0.064 0.000 2.329 221 D HA 0.647 5.423 4.640 0.227 0.000 0.232 221 D C 0.846 177.197 176.300 0.085 0.000 1.088 221 D CA 0.190 54.234 54.000 0.073 0.000 0.835 221 D CB 1.326 42.173 40.800 0.078 0.000 1.078 221 D HN 1.597 nan 8.370 nan 0.000 0.495 222 G N 0.253 109.100 108.800 0.078 0.000 3.899 222 G HA2 0.277 4.373 3.960 0.227 0.000 0.293 222 G HA3 0.277 4.373 3.960 0.227 0.000 0.293 222 G C 0.026 174.969 174.900 0.072 0.000 1.054 222 G CA -0.195 44.956 45.100 0.085 0.000 0.846 222 G HN 0.530 nan 8.290 nan 0.000 0.525 223 D N 0.344 120.790 120.400 0.076 0.000 2.525 223 D HA 0.152 4.928 4.640 0.227 0.000 0.229 223 D C -0.047 176.260 176.300 0.013 0.000 1.202 223 D CA -0.131 53.887 54.000 0.030 0.000 0.828 223 D CB 0.544 41.358 40.800 0.023 0.000 1.008 223 D HN 0.275 nan 8.370 nan 0.000 0.493 224 H N 0.598 119.693 119.070 0.042 0.000 3.591 224 H HA 0.086 4.778 4.556 0.227 0.000 0.232 224 H C -0.447 174.912 175.328 0.051 0.000 1.304 224 H CA -0.356 55.717 56.048 0.041 0.000 1.112 224 H CB 0.036 29.820 29.762 0.037 0.000 2.909 224 H HN -0.011 nan 8.280 nan 0.000 0.595 225 N N 0.568 119.362 118.700 0.157 0.000 2.488 225 N HA 0.154 5.030 4.740 0.227 0.000 0.274 225 N C 1.110 176.698 175.510 0.129 0.000 1.111 225 N CA 0.404 53.542 53.050 0.146 0.000 0.974 225 N CB 1.792 40.370 38.487 0.152 0.000 1.089 225 N HN 0.375 nan 8.380 nan 0.000 0.465 226 G N 0.778 109.648 108.800 0.118 0.000 2.447 226 G HA2 0.136 4.232 3.960 0.227 0.000 0.269 226 G HA3 0.136 4.232 3.960 0.227 0.000 0.269 226 G C -0.065 174.892 174.900 0.094 0.000 1.455 226 G CA -0.306 44.851 45.100 0.096 0.000 1.061 226 G HN 0.453 nan 8.290 nan 0.000 0.545 227 L N -0.564 120.704 121.223 0.076 0.000 2.367 227 L HA 0.390 4.867 4.340 0.227 0.000 0.275 227 L C 0.471 177.399 176.870 0.097 0.000 1.129 227 L CA -0.564 54.327 54.840 0.084 0.000 0.839 227 L CB 0.438 42.532 42.059 0.058 0.000 1.133 227 L HN 0.515 nan 8.230 nan 0.000 0.453 228 Y N 4.048 124.314 120.300 -0.056 0.000 2.954 228 Y HA 0.450 5.136 4.550 0.227 0.000 0.518 228 Y C 0.872 176.735 175.900 -0.062 0.000 1.438 228 Y CA 0.854 58.890 58.100 -0.106 0.000 2.214 228 Y CB 0.108 38.475 38.460 -0.155 0.000 1.794 228 Y HN 0.800 nan 8.280 nan 0.000 0.678 229 A N -1.182 121.702 122.820 0.106 0.000 2.415 229 A HA 0.192 4.648 4.320 0.227 0.000 0.294 229 A C 0.518 178.157 177.584 0.091 0.000 1.019 229 A CA -0.069 51.998 52.037 0.050 0.000 0.603 229 A CB -0.610 18.378 19.000 -0.018 0.000 1.382 229 A HN 0.623 nan 8.150 nan 0.000 0.483 230 D N 0.659 121.097 120.400 0.062 0.000 2.160 230 D HA -0.298 4.479 4.640 0.227 0.000 0.189 230 D C 0.925 177.280 176.300 0.090 0.000 1.003 230 D CA 2.251 56.292 54.000 0.068 0.000 0.846 230 D CB -0.315 40.516 40.800 0.052 0.000 0.949 230 D HN 0.908 nan 8.370 nan 0.000 0.446 231 N N -0.424 118.326 118.700 0.084 0.000 2.134 231 N HA -0.281 4.596 4.740 0.227 0.000 0.204 231 N C -0.177 175.404 175.510 0.119 0.000 0.732 231 N CA 2.397 55.518 53.050 0.118 0.000 1.443 231 N CB -1.071 37.519 38.487 0.171 0.000 1.597 231 N HN 0.420 nan 8.380 nan 0.000 0.388 232 V N 0.625 120.615 119.914 0.127 0.000 5.915 232 V HA -0.228 4.028 4.120 0.227 0.000 0.250 232 V C 0.066 176.232 176.094 0.121 0.000 0.647 232 V CA 1.458 63.826 62.300 0.114 0.000 0.573 232 V CB -1.732 30.142 31.823 0.086 0.000 0.266 232 V HN 0.691 nan 8.190 nan 0.000 0.580 233 N N 1.578 120.369 118.700 0.151 0.000 2.540 233 N HA 0.213 5.089 4.740 0.227 0.000 0.275 233 N C -0.726 174.887 175.510 0.171 0.000 1.053 233 N CA -0.640 52.496 53.050 0.144 0.000 0.876 233 N CB 1.701 40.272 38.487 0.140 0.000 1.284 233 N HN 0.407 nan 8.380 nan 0.000 0.518 234 D N 1.554 122.056 120.400 0.170 0.000 2.417 234 D HA 0.083 4.860 4.640 0.227 0.000 0.250 234 D C -0.347 176.085 176.300 0.219 0.000 1.166 234 D CA 0.701 54.836 54.000 0.224 0.000 0.881 234 D CB 1.014 41.963 40.800 0.248 0.000 1.164 234 D HN 0.275 nan 8.370 nan 0.000 0.467 235 S N 0.845 116.720 115.700 0.293 0.000 2.451 235 S HA 0.558 5.164 4.470 0.227 0.000 0.301 235 S C 0.207 175.062 174.600 0.426 0.000 1.116 235 S CA -0.792 57.609 58.200 0.335 0.000 1.093 235 S CB 1.563 64.972 63.200 0.348 0.000 1.017 235 S HN 0.533 nan 8.310 nan 0.000 0.482 236 T N 0.235 114.990 114.554 0.336 0.000 2.907 236 T HA 0.786 5.272 4.350 0.227 0.000 0.292 236 T C -1.280 173.484 174.700 0.107 0.000 1.043 236 T CA -0.710 61.507 62.100 0.195 0.000 1.003 236 T CB 1.396 70.286 68.868 0.038 0.000 1.084 236 T HN 0.331 nan 8.240 nan 0.000 0.483 237 F N 1.437 121.165 119.950 -0.369 0.000 2.579 237 F HA 0.669 5.322 4.527 0.210 0.000 0.325 237 F C -1.012 174.641 175.800 -0.244 0.000 1.162 237 F CA -0.720 57.062 58.000 -0.364 0.000 0.946 237 F CB 1.731 40.184 39.000 -0.911 0.000 1.211 237 F HN 0.862 nan 8.300 nan 0.000 0.447 238 T N 3.582 117.897 114.554 -0.397 0.000 2.906 238 T HA 0.891 5.378 4.350 0.227 0.000 0.295 238 T C -0.558 173.472 174.700 -1.116 0.000 1.061 238 T CA -0.841 60.771 62.100 -0.814 0.000 1.000 238 T CB 1.918 70.571 68.868 -0.359 0.000 1.103 238 T HN 0.932 nan 8.240 nan 0.000 0.486 239 G N 1.476 109.345 108.800 -1.551 0.000 2.732 239 G HA2 0.680 4.776 3.960 0.227 0.000 0.296 239 G HA3 0.680 4.776 3.960 0.227 0.000 0.296 239 G C -1.824 172.584 174.900 -0.819 0.000 1.448 239 G CA -0.856 43.396 45.100 -1.414 0.000 0.911 239 G HN 0.727 nan 8.290 nan 0.000 0.528 240 F N -0.015 119.565 119.950 -0.617 0.000 2.678 240 F HA 0.730 5.376 4.527 0.199 0.000 0.308 240 F C -1.243 174.336 175.800 -0.368 0.000 1.118 240 F CA -1.711 56.096 58.000 -0.320 0.000 0.959 240 F CB 1.554 40.389 39.000 -0.274 0.000 1.305 240 F HN 0.530 nan 8.300 nan 0.000 0.443 241 L N 3.737 124.831 121.223 -0.214 0.000 2.418 241 L HA 0.334 4.811 4.340 0.227 0.000 0.274 241 L C -0.188 176.533 176.870 -0.248 0.000 1.135 241 L CA 0.145 54.562 54.840 -0.705 0.000 0.870 241 L CB 0.765 42.526 42.059 -0.497 0.000 1.154 241 L HN 0.985 nan 8.230 nan 0.000 0.462 242 L N 4.526 125.540 121.223 -0.348 0.000 2.185 242 L HA 0.165 4.642 4.340 0.227 0.000 0.198 242 L C -0.391 176.347 176.870 -0.221 0.000 1.079 242 L CA 0.278 54.930 54.840 -0.313 0.000 0.780 242 L CB 0.210 41.907 42.059 -0.603 0.000 0.955 242 L HN 0.525 nan 8.230 nan 0.000 0.462 243 Y N -0.725 119.540 120.300 -0.058 0.000 2.338 243 Y HA 0.300 4.994 4.550 0.240 0.000 0.333 243 Y C -0.086 175.838 175.900 0.040 0.000 0.968 243 Y CA -1.458 56.645 58.100 0.005 0.000 1.123 243 Y CB 0.275 38.750 38.460 0.025 0.000 1.165 243 Y HN 0.047 nan 8.280 nan 0.000 0.452 244 H N 2.919 122.053 119.070 0.108 0.000 2.732 244 H HA 0.111 4.802 4.556 0.226 0.000 0.351 244 H C -0.651 174.691 175.328 0.023 0.000 1.090 244 H CA -0.584 55.471 56.048 0.011 0.000 1.431 244 H CB 0.825 30.550 29.762 -0.063 0.000 1.447 244 H HN 0.643 nan 8.280 nan 0.000 0.582 245 D N 3.029 123.398 120.400 -0.051 0.000 2.399 245 D HA -0.031 4.745 4.640 0.227 0.000 0.241 245 D C 1.137 177.231 176.300 -0.344 0.000 1.133 245 D CA 0.390 54.320 54.000 -0.116 0.000 0.890 245 D CB 1.024 41.864 40.800 0.067 0.000 1.201 245 D HN 0.727 nan 8.370 nan 0.000 0.432 246 T N 2.438 116.901 114.554 -0.152 0.000 1.694 246 T HA -0.367 4.120 4.350 0.227 0.000 0.107 246 T C 0.703 175.288 174.700 -0.193 0.000 1.851 246 T CA 1.650 63.668 62.100 -0.136 0.000 0.800 246 T CB -0.877 67.946 68.868 -0.075 0.000 0.771 246 T HN 0.747 nan 8.240 nan 0.000 0.400 247 N N 0.000 118.596 118.700 -0.173 0.000 1.763 247 N HA 0.000 4.876 4.740 0.227 0.000 0.220 247 N CA 0.000 52.974 53.050 -0.128 0.000 0.885 247 N CB 0.000 38.382 38.487 -0.175 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667