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_D 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 0.000 177.629 177.584 0.075 0.000 1.274 111 A CA 0.000 52.083 52.037 0.076 0.000 0.836 111 A CB 0.000 19.064 19.000 0.106 0.000 0.831 112 Y N 1.665 121.950 120.300 -0.026 0.000 2.425 112 Y HA 0.529 5.079 4.550 -0.001 0.000 0.331 112 Y C 0.199 176.029 175.900 -0.117 0.000 1.157 112 Y CA 0.317 58.350 58.100 -0.112 0.000 1.372 112 Y CB 0.481 38.816 38.460 -0.207 0.000 1.253 112 Y HN 0.486 nan 8.280 nan 0.000 0.536 113 M N 7.096 126.220 119.600 -0.793 0.000 2.205 113 M HA 0.175 4.654 4.480 -0.001 0.000 0.344 113 M C -1.544 174.322 176.300 -0.724 0.000 1.085 113 M CA -0.561 54.450 55.300 -0.482 0.000 1.001 113 M CB 0.899 33.324 32.600 -0.292 0.000 1.626 113 M HN 0.616 nan 8.290 nan 0.000 0.442 114 Y N 3.377 123.543 120.300 -0.223 0.000 2.452 114 Y HA 0.353 4.903 4.550 -0.001 0.000 0.348 114 Y C 0.346 176.245 175.900 -0.002 0.000 0.985 114 Y CA -0.013 58.047 58.100 -0.066 0.000 1.214 114 Y CB 0.504 38.932 38.460 -0.054 0.000 1.136 114 Y HN 0.429 nan 8.280 nan 0.000 0.523 115 R N 1.897 122.468 120.500 0.119 0.000 2.534 115 R HA 0.673 5.012 4.340 -0.001 0.000 0.301 115 R C -0.887 175.599 176.300 0.311 0.000 0.961 115 R CA -0.915 55.281 56.100 0.160 0.000 0.871 115 R CB 2.090 32.439 30.300 0.082 0.000 1.170 115 R HN 0.495 nan 8.270 nan 0.000 0.446 116 S N 1.425 117.352 115.700 0.379 0.000 2.461 116 S HA 0.638 5.108 4.470 -0.001 0.000 0.245 116 S C -1.760 173.177 174.600 0.561 0.000 1.039 116 S CA -0.381 58.209 58.200 0.650 0.000 1.077 116 S CB 0.979 64.689 63.200 0.851 0.000 1.171 116 S HN 0.799 nan 8.310 nan 0.000 0.433 117 A N 3.320 126.472 122.820 0.554 0.000 2.612 117 A HA 0.959 5.279 4.320 -0.001 0.000 0.293 117 A C -1.471 176.461 177.584 0.580 0.000 1.075 117 A CA -0.758 51.523 52.037 0.408 0.000 0.680 117 A CB 1.110 20.218 19.000 0.180 0.000 1.279 117 A HN 1.692 nan 8.150 nan 0.000 0.411 118 F N -1.129 118.964 119.950 0.239 0.000 2.654 118 F HA 0.860 5.386 4.527 -0.001 0.000 0.308 118 F C -0.649 175.182 175.800 0.051 0.000 1.108 118 F CA -0.638 57.492 58.000 0.216 0.000 0.957 118 F CB 1.580 40.675 39.000 0.157 0.000 1.309 118 F HN 0.729 nan 8.300 nan 0.000 0.446 119 S N 2.430 118.233 115.700 0.172 0.000 2.706 119 S HA 0.714 5.184 4.470 -0.001 0.000 0.270 119 S C -1.433 173.368 174.600 0.334 0.000 1.163 119 S CA -0.287 57.951 58.200 0.064 0.000 1.042 119 S CB 0.861 64.107 63.200 0.077 0.000 1.079 119 S HN 1.579 nan 8.310 nan 0.000 0.474 120 V N 1.942 122.001 119.914 0.241 0.000 3.102 120 V HA 1.095 5.215 4.120 -0.001 0.000 0.312 120 V C 0.259 176.584 176.094 0.385 0.000 1.135 120 V CA -0.479 61.983 62.300 0.271 0.000 1.022 120 V CB 1.452 33.272 31.823 -0.006 0.000 1.056 120 V HN 0.901 nan 8.190 nan 0.000 0.436 121 G N 0.947 110.025 108.800 0.464 0.000 2.533 121 G HA2 0.635 4.595 3.960 -0.001 0.000 0.304 121 G HA3 0.635 4.595 3.960 -0.001 0.000 0.304 121 G C -1.565 173.683 174.900 0.579 0.000 1.263 121 G CA -1.061 44.397 45.100 0.596 0.000 0.964 121 G HN 0.965 nan 8.290 nan 0.000 0.479 122 L N 0.095 121.641 121.223 0.539 0.000 2.380 122 L HA 0.420 4.760 4.340 -0.001 0.000 0.273 122 L C 1.017 177.938 176.870 0.085 0.000 1.138 122 L CA 0.449 55.404 54.840 0.190 0.000 0.832 122 L CB 1.001 43.094 42.059 0.057 0.000 1.124 122 L HN 0.791 nan 8.230 nan 0.000 0.454 123 E N 0.970 121.182 120.200 0.020 0.000 2.421 123 E HA 0.040 4.390 4.350 -0.001 0.000 0.209 123 E C 0.464 177.037 176.600 -0.046 0.000 0.871 123 E CA 0.802 57.196 56.400 -0.010 0.000 1.064 123 E CB 0.596 30.300 29.700 0.005 0.000 1.075 123 E HN 0.936 nan 8.360 nan 0.000 0.513 124 T N -1.536 112.986 114.554 -0.054 0.000 2.292 124 T HA 0.459 4.808 4.350 -0.001 0.000 0.205 124 T C 0.225 174.886 174.700 -0.065 0.000 0.863 124 T CA -0.657 61.410 62.100 -0.054 0.000 1.243 124 T CB 0.816 69.658 68.868 -0.043 0.000 3.036 124 T HN -0.190 nan 8.240 nan 0.000 0.446 125 R N -0.219 120.252 120.500 -0.048 0.000 2.566 125 R HA 0.565 4.905 4.340 -0.001 0.000 0.271 125 R C -1.622 174.654 176.300 -0.040 0.000 1.071 125 R CA -0.661 55.423 56.100 -0.026 0.000 0.915 125 R CB 2.673 32.991 30.300 0.029 0.000 1.228 125 R HN 0.468 nan 8.270 nan 0.000 0.449 126 V N 1.865 121.752 119.914 -0.044 0.000 2.637 126 V HA 0.089 4.208 4.120 -0.001 0.000 0.296 126 V C 1.130 177.214 176.094 -0.018 0.000 1.046 126 V CA 0.430 62.699 62.300 -0.051 0.000 1.066 126 V CB 1.357 33.147 31.823 -0.054 0.000 0.968 126 V HN 0.974 nan 8.190 nan 0.000 0.483 127 T N 2.915 117.454 114.554 -0.025 0.000 3.115 127 T HA 0.143 4.492 4.350 -0.001 0.000 0.256 127 T C 0.334 175.030 174.700 -0.006 0.000 0.970 127 T CA 0.266 62.355 62.100 -0.018 0.000 1.010 127 T CB 0.411 69.258 68.868 -0.034 0.000 1.151 127 T HN 0.306 nan 8.240 nan 0.000 0.479 128 V N 4.590 124.493 119.914 -0.017 0.000 2.461 128 V HA 0.441 4.561 4.120 -0.001 0.000 0.275 128 V C -2.205 173.888 176.094 -0.002 0.000 1.047 128 V CA -1.742 60.553 62.300 -0.009 0.000 0.955 128 V CB 1.025 32.826 31.823 -0.036 0.000 0.988 128 V HN 0.350 nan 8.190 nan 0.000 0.471 129 P HA 0.164 nan 4.420 nan 0.000 0.277 129 P C 0.014 177.297 177.300 -0.027 0.000 1.276 129 P CA -0.541 62.565 63.100 0.010 0.000 0.788 129 P CB 0.186 31.892 31.700 0.009 0.000 1.114 130 N N -2.036 116.647 118.700 -0.028 0.000 2.756 130 N HA -0.146 4.594 4.740 -0.001 0.000 0.269 130 N C -0.542 174.904 175.510 -0.106 0.000 0.949 130 N CA 0.773 53.792 53.050 -0.051 0.000 0.845 130 N CB -1.940 36.518 38.487 -0.048 0.000 0.919 130 N HN 0.266 nan 8.380 nan 0.000 0.566 131 V N -4.966 114.877 119.914 -0.119 0.000 2.808 131 V HA 0.616 4.736 4.120 -0.001 0.000 0.308 131 V C -2.554 173.417 176.094 -0.205 0.000 1.099 131 V CA -2.346 59.843 62.300 -0.185 0.000 0.920 131 V CB 2.716 34.450 31.823 -0.148 0.000 1.014 131 V HN -0.066 nan 8.190 nan 0.000 0.425 132 P HA 0.146 nan 4.420 nan 0.000 0.261 132 P C -0.049 177.168 177.300 -0.138 0.000 1.183 132 P CA 0.445 63.349 63.100 -0.326 0.000 0.761 132 P CB 0.490 31.723 31.700 -0.778 0.000 0.785 133 I N 4.634 125.180 120.570 -0.040 0.000 2.533 133 I HA 0.080 4.249 4.170 -0.001 0.000 0.284 133 I C 1.459 177.526 176.117 -0.084 0.000 1.109 133 I CA 0.015 61.223 61.300 -0.154 0.000 1.412 133 I CB 0.157 37.974 38.000 -0.306 0.000 1.396 133 I HN 0.113 nan 8.210 nan 0.000 0.543 134 R N 6.578 127.009 120.500 -0.115 0.000 2.408 134 R HA 0.293 4.633 4.340 -0.001 0.000 0.308 134 R C -1.044 175.296 176.300 0.066 0.000 1.210 134 R CA -0.432 55.700 56.100 0.053 0.000 1.115 134 R CB 0.076 30.380 30.300 0.007 0.000 1.127 134 R HN 0.346 nan 8.270 nan 0.000 0.523 135 F N 0.795 120.935 119.950 0.317 0.000 2.456 135 F HA 0.063 4.590 4.527 -0.001 0.000 0.358 135 F C 1.848 177.809 175.800 0.270 0.000 1.095 135 F CA 0.096 58.252 58.000 0.260 0.000 1.216 135 F CB 1.246 40.406 39.000 0.267 0.000 1.125 135 F HN 0.410 nan 8.300 nan 0.000 0.549 136 T N -1.732 113.004 114.554 0.302 0.000 3.004 136 T HA 0.118 4.468 4.350 -0.001 0.000 0.266 136 T C 0.434 175.208 174.700 0.124 0.000 0.986 136 T CA -0.493 61.733 62.100 0.210 0.000 0.902 136 T CB -0.034 68.903 68.868 0.115 0.000 1.118 136 T HN 0.401 nan 8.240 nan 0.000 0.522 137 K N 2.269 122.724 120.400 0.092 0.000 2.316 137 K HA 0.315 4.635 4.320 -0.001 0.000 0.289 137 K C -0.748 175.751 176.600 -0.169 0.000 1.070 137 K CA -0.631 55.601 56.287 -0.091 0.000 0.928 137 K CB 0.223 32.634 32.500 -0.148 0.000 1.039 137 K HN 0.156 nan 8.250 nan 0.000 0.480 138 I N 7.034 127.495 120.570 -0.182 0.000 2.306 138 I HA 0.082 4.252 4.170 -0.001 0.000 0.288 138 I C 0.350 176.358 176.117 -0.181 0.000 1.036 138 I CA -0.239 61.004 61.300 -0.094 0.000 1.221 138 I CB 0.118 38.127 38.000 0.017 0.000 1.385 138 I HN 0.699 nan 8.210 nan 0.000 0.472 139 F N 5.439 125.455 119.950 0.111 0.000 2.387 139 F HA 0.047 4.574 4.527 -0.001 0.000 0.294 139 F C 0.519 176.431 175.800 0.187 0.000 1.093 139 F CA 0.466 58.533 58.000 0.111 0.000 1.420 139 F CB 0.131 39.179 39.000 0.080 0.000 1.086 139 F HN 0.369 nan 8.300 nan 0.000 0.531 140 Y N -0.182 120.243 120.300 0.208 0.000 2.474 140 Y HA 0.359 4.908 4.550 -0.001 0.000 0.326 140 Y C -1.084 174.920 175.900 0.173 0.000 1.160 140 Y CA -1.558 56.627 58.100 0.141 0.000 1.056 140 Y CB 1.090 39.608 38.460 0.096 0.000 1.330 140 Y HN -0.080 nan 8.280 nan 0.000 0.447 141 N N 3.540 121.994 118.700 -0.410 0.000 2.600 141 N HA 0.061 4.801 4.740 -0.001 0.000 0.246 141 N C -0.138 175.169 175.510 -0.339 0.000 1.454 141 N CA 0.099 53.060 53.050 -0.148 0.000 1.120 141 N CB 0.316 38.883 38.487 0.134 0.000 1.478 141 N HN 0.871 nan 8.380 nan 0.000 0.541 142 Q N -0.431 118.887 119.800 -0.805 0.000 2.234 142 Q HA -0.102 4.238 4.340 -0.001 0.000 0.206 142 Q C 0.481 176.347 176.000 -0.223 0.000 0.980 142 Q CA 1.422 56.948 55.803 -0.461 0.000 0.869 142 Q CB 0.232 28.692 28.738 -0.463 0.000 0.912 142 Q HN 0.431 nan 8.270 nan 0.000 0.436 143 Q N -0.395 119.278 119.800 -0.212 0.000 2.360 143 Q HA 0.089 4.429 4.340 -0.001 0.000 0.202 143 Q C -0.179 175.637 176.000 -0.307 0.000 0.915 143 Q CA -0.002 55.599 55.803 -0.338 0.000 0.943 143 Q CB 0.511 28.826 28.738 -0.706 0.000 1.064 143 Q HN 0.236 nan 8.270 nan 0.000 0.511 144 N N 0.053 118.694 118.700 -0.097 0.000 2.714 144 N HA -0.228 4.512 4.740 -0.001 0.000 0.250 144 N C -0.107 175.511 175.510 0.181 0.000 1.117 144 N CA 0.730 53.807 53.050 0.045 0.000 0.719 144 N CB -0.949 37.550 38.487 0.020 0.000 1.081 144 N HN 0.433 nan 8.380 nan 0.000 0.557 145 H N -1.205 118.019 119.070 0.256 0.000 2.495 145 H HA 0.018 4.574 4.556 -0.001 0.000 0.287 145 H C 0.484 175.968 175.328 0.261 0.000 1.033 145 H CA 0.615 56.808 56.048 0.242 0.000 1.307 145 H CB -0.023 29.970 29.762 0.384 0.000 1.401 145 H HN 0.497 nan 8.280 nan 0.000 0.555 146 Y N 1.410 121.899 120.300 0.315 0.000 2.323 146 Y HA 0.296 4.846 4.550 -0.001 0.000 0.331 146 Y C -0.446 175.544 175.900 0.149 0.000 1.092 146 Y CA -1.167 56.996 58.100 0.104 0.000 1.150 146 Y CB 0.950 39.318 38.460 -0.153 0.000 1.200 146 Y HN -0.116 nan 8.280 nan 0.000 0.472 147 D N 4.062 124.068 120.400 -0.657 0.000 2.441 147 D HA 0.222 4.861 4.640 -0.001 0.000 0.231 147 D C 0.870 176.765 176.300 -0.676 0.000 1.073 147 D CA 0.096 53.860 54.000 -0.394 0.000 0.850 147 D CB 1.593 42.383 40.800 -0.016 0.000 1.062 147 D HN 0.996 nan 8.370 nan 0.000 0.524 148 G N 2.180 110.800 108.800 -0.299 0.000 2.432 148 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.219 148 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.219 148 G C 1.460 176.345 174.900 -0.025 0.000 1.135 148 G CA 1.192 46.287 45.100 -0.008 0.000 0.767 148 G HN 0.535 nan 8.290 nan 0.000 0.550 149 S N 0.317 115.980 115.700 -0.062 0.000 2.428 149 S HA -0.103 4.367 4.470 -0.001 0.000 0.230 149 S C 2.195 176.750 174.600 -0.074 0.000 1.014 149 S CA 1.946 60.116 58.200 -0.050 0.000 0.957 149 S CB -0.473 62.699 63.200 -0.047 0.000 0.784 149 S HN 0.512 nan 8.310 nan 0.000 0.499 150 T N -3.711 110.779 114.554 -0.107 0.000 2.990 150 T HA 0.500 4.849 4.350 -0.001 0.000 0.250 150 T C 1.630 176.234 174.700 -0.160 0.000 1.041 150 T CA 0.741 62.765 62.100 -0.127 0.000 1.010 150 T CB -0.168 68.657 68.868 -0.072 0.000 1.003 150 T HN 1.227 nan 8.240 nan 0.000 0.499 151 G N 1.672 110.377 108.800 -0.159 0.000 2.148 151 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.254 151 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.254 151 G C -0.135 174.821 174.900 0.093 0.000 0.981 151 G CA 0.363 45.488 45.100 0.043 0.000 0.670 151 G HN 0.700 nan 8.290 nan 0.000 0.528 152 K N -0.647 119.631 120.400 -0.204 0.000 2.156 152 K HA 0.655 4.974 4.320 -0.001 0.000 0.254 152 K C -0.710 175.671 176.600 -0.364 0.000 0.950 152 K CA -1.018 55.162 56.287 -0.180 0.000 0.849 152 K CB 1.716 33.940 32.500 -0.461 0.000 1.100 152 K HN 0.119 nan 8.250 nan 0.000 0.434 153 F N 2.258 122.048 119.950 -0.267 0.000 2.404 153 F HA 0.357 4.883 4.527 -0.001 0.000 0.339 153 F C -1.241 174.333 175.800 -0.377 0.000 1.105 153 F CA -0.679 57.185 58.000 -0.226 0.000 1.087 153 F CB 0.612 39.589 39.000 -0.039 0.000 1.143 153 F HN 0.362 nan 8.300 nan 0.000 0.491 154 Y N 5.615 125.342 120.300 -0.956 0.000 2.328 154 Y HA 0.321 4.871 4.550 -0.001 0.000 0.333 154 Y C 0.145 175.411 175.900 -1.058 0.000 0.958 154 Y CA -0.913 56.747 58.100 -0.734 0.000 1.167 154 Y CB 1.062 39.306 38.460 -0.360 0.000 1.151 154 Y HN 0.817 nan 8.280 nan 0.000 0.470 155 C N 3.918 122.851 119.300 -0.612 0.000 2.648 155 C HA 0.142 4.601 4.460 -0.001 0.000 0.415 155 C C 0.892 175.758 174.990 -0.207 0.000 1.366 155 C CA 0.206 59.003 59.018 -0.368 0.000 1.756 155 C CB -1.031 26.612 27.740 -0.160 0.000 2.549 155 C HN 1.034 nan 8.230 nan 0.000 0.597 156 N N 2.915 121.501 118.700 -0.190 0.000 2.166 156 N HA 0.383 5.123 4.740 -0.001 0.000 0.213 156 N C -0.843 174.716 175.510 0.081 0.000 1.222 156 N CA 0.061 53.046 53.050 -0.107 0.000 0.900 156 N CB 0.314 38.642 38.487 -0.264 0.000 1.055 156 N HN 0.656 nan 8.380 nan 0.000 0.515 157 I N 1.792 122.484 120.570 0.203 0.000 2.468 157 I HA 0.343 4.513 4.170 -0.001 0.000 0.285 157 I C -2.522 173.794 176.117 0.331 0.000 1.039 157 I CA -2.218 59.264 61.300 0.302 0.000 1.074 157 I CB 2.527 40.768 38.000 0.403 0.000 1.228 157 I HN -0.228 nan 8.210 nan 0.000 0.436 158 P HA 0.354 nan 4.420 nan 0.000 0.271 158 P C -0.045 177.352 177.300 0.163 0.000 1.216 158 P CA 0.476 63.692 63.100 0.193 0.000 0.771 158 P CB 1.637 33.443 31.700 0.177 0.000 0.864 159 G N 1.589 110.386 108.800 -0.004 0.000 2.333 159 G HA2 0.262 4.222 3.960 -0.001 0.000 0.288 159 G HA3 0.262 4.222 3.960 -0.001 0.000 0.288 159 G C -2.150 172.665 174.900 -0.141 0.000 1.286 159 G CA -0.764 44.298 45.100 -0.064 0.000 0.865 159 G HN 0.592 nan 8.290 nan 0.000 0.506 160 L N 0.467 121.671 121.223 -0.032 0.000 2.276 160 L HA 0.808 5.147 4.340 -0.001 0.000 0.286 160 L C -1.191 175.555 176.870 -0.207 0.000 1.061 160 L CA -0.894 53.957 54.840 0.020 0.000 0.807 160 L CB 0.401 42.506 42.059 0.077 0.000 1.177 160 L HN 0.490 nan 8.230 nan 0.000 0.429 161 Y N 4.216 124.452 120.300 -0.107 0.000 2.468 161 Y HA 0.417 4.967 4.550 -0.000 0.000 0.342 161 Y C -0.950 174.704 175.900 -0.410 0.000 1.021 161 Y CA -0.382 57.533 58.100 -0.309 0.000 1.079 161 Y CB 1.605 39.896 38.460 -0.283 0.000 1.226 161 Y HN 0.516 nan 8.280 nan 0.000 0.460 162 Y N 3.124 122.906 120.300 -0.864 0.000 2.352 162 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 162 Y C -1.826 173.441 175.900 -1.056 0.000 0.992 162 Y CA -1.741 55.838 58.100 -0.868 0.000 1.100 162 Y CB 0.584 38.327 38.460 -1.196 0.000 1.192 162 Y HN 0.475 nan 8.280 nan 0.000 0.458 163 F N 3.101 122.528 119.950 -0.872 0.000 2.546 163 F HA 0.656 5.182 4.527 -0.001 0.000 0.320 163 F C -0.131 175.213 175.800 -0.760 0.000 1.076 163 F CA -0.710 56.912 58.000 -0.630 0.000 0.928 163 F CB 2.324 41.203 39.000 -0.202 0.000 1.189 163 F HN 0.395 nan 8.300 nan 0.000 0.465 164 S N 2.107 117.656 115.700 -0.251 0.000 2.533 164 S HA 0.740 5.210 4.470 -0.001 0.000 0.271 164 S C -1.913 172.715 174.600 0.047 0.000 1.143 164 S CA -0.548 57.488 58.200 -0.274 0.000 0.891 164 S CB 0.873 63.925 63.200 -0.246 0.000 1.105 164 S HN 0.573 nan 8.310 nan 0.000 0.468 165 Y N 0.824 121.042 120.300 -0.137 0.000 2.553 165 Y HA 0.782 5.332 4.550 -0.001 0.000 0.347 165 Y C -0.763 174.910 175.900 -0.378 0.000 1.019 165 Y CA -1.043 57.026 58.100 -0.052 0.000 1.032 165 Y CB 1.157 39.645 38.460 0.047 0.000 1.284 165 Y HN 0.620 nan 8.280 nan 0.000 0.466 166 H N 3.111 122.348 119.070 0.277 0.000 2.877 166 H HA 0.589 5.145 4.556 -0.001 0.000 0.347 166 H C -1.432 174.044 175.328 0.247 0.000 1.042 166 H CA -0.691 55.471 56.048 0.189 0.000 1.276 166 H CB 2.588 32.406 29.762 0.093 0.000 1.681 166 H HN 0.713 nan 8.280 nan 0.000 0.521 167 I N 2.055 122.815 120.570 0.317 0.000 2.498 167 I HA 0.131 4.301 4.170 -0.001 0.000 0.290 167 I C 0.137 176.394 176.117 0.234 0.000 1.032 167 I CA -0.589 60.879 61.300 0.280 0.000 1.073 167 I CB 2.391 40.549 38.000 0.263 0.000 1.251 167 I HN 0.397 nan 8.210 nan 0.000 0.426 168 T N 5.399 120.092 114.554 0.231 0.000 2.723 168 T HA 0.264 4.614 4.350 -0.001 0.000 0.297 168 T C 0.015 174.852 174.700 0.228 0.000 0.925 168 T CA -0.321 61.913 62.100 0.222 0.000 1.030 168 T CB 0.551 69.570 68.868 0.252 0.000 0.905 168 T HN 0.184 nan 8.240 nan 0.000 0.502 169 V N 5.708 125.738 119.914 0.194 0.000 2.406 169 V HA 0.407 4.527 4.120 -0.001 0.000 0.272 169 V C -0.530 175.628 176.094 0.106 0.000 1.043 169 V CA -0.658 61.739 62.300 0.162 0.000 0.915 169 V CB 0.021 31.945 31.823 0.168 0.000 0.988 169 V HN 0.845 nan 8.190 nan 0.000 0.466 170 Y N 5.762 125.907 120.300 -0.258 0.000 2.513 170 Y HA 0.488 5.037 4.550 -0.001 0.000 0.340 170 Y C 0.592 176.009 175.900 -0.804 0.000 1.055 170 Y CA -0.960 56.720 58.100 -0.700 0.000 1.020 170 Y CB 1.599 39.744 38.460 -0.525 0.000 1.301 170 Y HN 0.531 nan 8.280 nan 0.000 0.453 171 M N 1.033 119.444 119.600 -1.982 0.000 3.432 171 M HA -0.317 4.162 4.480 -0.001 0.000 0.139 171 M C -0.741 175.331 176.300 -0.379 0.000 0.691 171 M CA 1.865 56.509 55.300 -1.093 0.000 0.639 171 M CB -1.712 30.412 32.600 -0.794 0.000 1.882 171 M HN 0.692 nan 8.290 nan 0.000 0.254 172 K N 0.862 121.118 120.400 -0.238 0.000 2.238 172 K HA 0.463 4.783 4.320 -0.001 0.000 0.239 172 K C -0.528 176.117 176.600 0.076 0.000 0.987 172 K CA -0.992 55.296 56.287 0.002 0.000 0.857 172 K CB 0.829 33.342 32.500 0.021 0.000 1.154 172 K HN 0.117 nan 8.250 nan 0.000 0.439 173 D N 0.648 121.131 120.400 0.138 0.000 2.378 173 D HA 0.115 4.755 4.640 -0.001 0.000 0.238 173 D C -0.690 175.706 176.300 0.160 0.000 1.180 173 D CA 0.031 54.119 54.000 0.148 0.000 0.895 173 D CB 0.807 41.725 40.800 0.197 0.000 1.192 173 D HN -0.031 nan 8.370 nan 0.000 0.438 174 V N 1.556 121.563 119.914 0.154 0.000 2.487 174 V HA 0.381 4.501 4.120 -0.001 0.000 0.298 174 V C -0.225 176.060 176.094 0.318 0.000 1.028 174 V CA -0.674 61.744 62.300 0.196 0.000 0.860 174 V CB 1.779 33.697 31.823 0.158 0.000 0.991 174 V HN 0.424 nan 8.190 nan 0.000 0.427 175 K N 4.561 125.155 120.400 0.322 0.000 2.668 175 K HA 0.669 4.988 4.320 -0.001 0.000 0.246 175 K C -1.168 175.601 176.600 0.282 0.000 0.976 175 K CA -0.416 56.094 56.287 0.372 0.000 0.902 175 K CB 1.678 34.383 32.500 0.342 0.000 1.172 175 K HN 0.584 nan 8.250 nan 0.000 0.452 176 V N -0.251 119.799 119.914 0.227 0.000 2.864 176 V HA 0.844 4.963 4.120 -0.001 0.000 0.314 176 V C -0.740 175.393 176.094 0.065 0.000 1.073 176 V CA -0.708 61.661 62.300 0.115 0.000 0.956 176 V CB 1.827 33.610 31.823 -0.066 0.000 1.023 176 V HN 0.603 nan 8.190 nan 0.000 0.435 177 S N 2.140 117.852 115.700 0.020 0.000 2.536 177 S HA 0.711 5.181 4.470 -0.001 0.000 0.287 177 S C -1.164 173.332 174.600 -0.173 0.000 1.101 177 S CA -0.592 57.496 58.200 -0.187 0.000 0.950 177 S CB 1.505 64.545 63.200 -0.267 0.000 1.056 177 S HN 1.162 nan 8.310 nan 0.000 0.481 178 L N 4.985 125.992 121.223 -0.360 0.000 2.281 178 L HA 0.638 4.977 4.340 -0.001 0.000 0.285 178 L C -1.468 175.153 176.870 -0.415 0.000 1.074 178 L CA 0.091 54.736 54.840 -0.325 0.000 0.817 178 L CB 0.010 41.930 42.059 -0.232 0.000 1.168 178 L HN 0.607 nan 8.230 nan 0.000 0.434 179 F N 4.747 124.249 119.950 -0.747 0.000 2.422 179 F HA 0.560 5.086 4.527 -0.001 0.000 0.333 179 F C 0.144 175.386 175.800 -0.930 0.000 1.095 179 F CA -0.532 56.908 58.000 -0.934 0.000 1.038 179 F CB 1.451 39.577 39.000 -1.457 0.000 1.156 179 F HN 0.379 nan 8.300 nan 0.000 0.483 180 K N 3.151 123.221 120.400 -0.550 0.000 2.541 180 K HA 0.293 4.612 4.320 -0.001 0.000 0.250 180 K C -0.772 175.673 176.600 -0.257 0.000 0.950 180 K CA -0.615 55.440 56.287 -0.386 0.000 0.805 180 K CB 0.918 33.253 32.500 -0.275 0.000 1.166 180 K HN 0.657 nan 8.250 nan 0.000 0.430 181 K N 4.014 124.318 120.400 -0.159 0.000 3.257 181 K HA -0.212 4.108 4.320 -0.001 0.000 0.270 181 K C -0.749 175.879 176.600 0.047 0.000 0.984 181 K CA 1.031 57.318 56.287 0.000 0.000 0.739 181 K CB -1.145 31.359 32.500 0.007 0.000 1.351 181 K HN 0.987 nan 8.250 nan 0.000 0.463 182 D N -1.911 118.550 120.400 0.101 0.000 3.006 182 D HA -0.170 4.469 4.640 -0.001 0.000 0.208 182 D C -0.378 176.081 176.300 0.264 0.000 1.116 182 D CA 1.656 55.860 54.000 0.340 0.000 0.998 182 D CB -0.185 40.813 40.800 0.331 0.000 1.124 182 D HN 0.319 nan 8.370 nan 0.000 0.413 183 K N 0.362 120.747 120.400 -0.024 0.000 2.206 183 K HA 0.671 4.991 4.320 -0.001 0.000 0.264 183 K C -0.115 176.072 176.600 -0.688 0.000 0.967 183 K CA -0.281 55.881 56.287 -0.208 0.000 0.844 183 K CB 1.739 34.147 32.500 -0.154 0.000 1.099 183 K HN 0.126 nan 8.250 nan 0.000 0.441 184 A N 2.365 124.560 122.820 -1.042 0.000 2.477 184 A HA 0.262 4.581 4.320 -0.001 0.000 0.246 184 A C 0.559 177.608 177.584 -0.891 0.000 1.078 184 A CA -0.202 50.908 52.037 -1.545 0.000 0.770 184 A CB 0.213 18.497 19.000 -1.194 0.000 1.011 184 A HN 0.529 nan 8.150 nan 0.000 0.494 185 V N 2.623 121.998 119.914 -0.897 0.000 2.948 185 V HA 0.220 4.340 4.120 -0.001 0.000 0.234 185 V C 0.611 176.351 176.094 -0.589 0.000 1.205 185 V CA 0.481 62.441 62.300 -0.568 0.000 1.234 185 V CB -0.378 31.204 31.823 -0.402 0.000 1.020 185 V HN 0.690 nan 8.190 nan 0.000 0.491 186 L N -0.130 120.687 121.223 -0.678 0.000 2.330 186 L HA 0.590 4.930 4.340 -0.001 0.000 0.271 186 L C -1.559 174.852 176.870 -0.765 0.000 1.013 186 L CA -0.459 54.091 54.840 -0.483 0.000 0.816 186 L CB 2.265 44.227 42.059 -0.162 0.000 1.287 186 L HN 0.161 nan 8.230 nan 0.000 0.435 187 F N -0.210 119.691 119.950 -0.082 0.000 2.539 187 F HA 0.429 4.956 4.527 -0.001 0.000 0.318 187 F C -0.173 175.661 175.800 0.058 0.000 1.135 187 F CA -0.579 57.375 58.000 -0.077 0.000 0.915 187 F CB 2.388 41.286 39.000 -0.170 0.000 1.176 187 F HN 0.181 nan 8.300 nan 0.000 0.440 188 T N 2.728 117.462 114.554 0.299 0.000 2.847 188 T HA 0.286 4.636 4.350 -0.001 0.000 0.291 188 T C -1.793 173.113 174.700 0.343 0.000 0.998 188 T CA -0.591 61.691 62.100 0.303 0.000 0.967 188 T CB 0.716 69.814 68.868 0.384 0.000 0.954 188 T HN 0.382 nan 8.240 nan 0.000 0.441 189 Y N 2.865 123.254 120.300 0.148 0.000 2.364 189 Y HA 0.621 5.171 4.550 -0.001 0.000 0.340 189 Y C -1.072 174.896 175.900 0.115 0.000 0.975 189 Y CA -1.464 56.713 58.100 0.128 0.000 1.089 189 Y CB 1.365 39.885 38.460 0.100 0.000 1.192 189 Y HN 0.501 nan 8.280 nan 0.000 0.454 190 D N 4.841 125.109 120.400 -0.220 0.000 2.736 190 D HA 0.214 4.853 4.640 -0.001 0.000 0.243 190 D C -1.295 174.797 176.300 -0.347 0.000 1.304 190 D CA -0.374 53.477 54.000 -0.249 0.000 0.934 190 D CB 1.451 42.247 40.800 -0.007 0.000 1.382 190 D HN 0.720 nan 8.370 nan 0.000 0.571 191 Q N 1.783 121.329 119.800 -0.424 0.000 2.299 191 Q HA 0.238 4.578 4.340 -0.001 0.000 0.246 191 Q C -0.842 175.153 176.000 -0.008 0.000 0.935 191 Q CA -0.544 55.116 55.803 -0.237 0.000 0.887 191 Q CB 1.696 30.299 28.738 -0.225 0.000 1.223 191 Q HN 0.472 nan 8.270 nan 0.000 0.439 192 Y N 1.405 121.668 120.300 -0.062 0.000 2.361 192 Y HA 0.328 4.878 4.550 -0.001 0.000 0.332 192 Y C -0.721 175.166 175.900 -0.021 0.000 1.101 192 Y CA -0.589 57.497 58.100 -0.023 0.000 1.137 192 Y CB 1.433 39.884 38.460 -0.015 0.000 1.207 192 Y HN 0.524 nan 8.280 nan 0.000 0.463 193 Q N 2.938 122.232 119.800 -0.842 0.000 2.387 193 Q HA 0.368 4.708 4.340 -0.001 0.000 0.273 193 Q C 0.243 175.725 176.000 -0.864 0.000 1.089 193 Q CA -0.449 54.979 55.803 -0.625 0.000 0.824 193 Q CB 1.802 30.355 28.738 -0.308 0.000 1.367 193 Q HN 0.814 nan 8.270 nan 0.000 0.443 194 E N 1.391 121.330 120.200 -0.435 0.000 3.111 194 E HA -0.305 4.045 4.350 -0.001 0.000 0.309 194 E C -0.451 176.021 176.600 -0.214 0.000 1.044 194 E CA 2.450 58.703 56.400 -0.246 0.000 1.243 194 E CB -0.250 29.374 29.700 -0.127 0.000 1.299 194 E HN 0.511 nan 8.360 nan 0.000 0.434 195 K N 0.740 121.080 120.400 -0.099 0.000 3.082 195 K HA 0.307 4.627 4.320 -0.001 0.000 0.203 195 K C -0.596 176.031 176.600 0.044 0.000 1.177 195 K CA -0.130 56.193 56.287 0.059 0.000 1.041 195 K CB 0.254 32.793 32.500 0.065 0.000 1.312 195 K HN 0.113 nan 8.250 nan 0.000 0.526 196 N N 0.780 119.461 118.700 -0.033 0.000 2.762 196 N HA 0.079 4.818 4.740 -0.001 0.000 0.252 196 N C -0.929 174.738 175.510 0.262 0.000 1.269 196 N CA -0.374 52.697 53.050 0.034 0.000 0.799 196 N CB 0.862 39.298 38.487 -0.085 0.000 1.173 196 N HN -0.115 nan 8.380 nan 0.000 0.516 197 V N 1.925 122.071 119.914 0.387 0.000 2.763 197 V HA 0.115 4.234 4.120 -0.001 0.000 0.306 197 V C 0.346 176.586 176.094 0.243 0.000 1.059 197 V CA 0.327 62.862 62.300 0.393 0.000 1.138 197 V CB 0.644 32.574 31.823 0.179 0.000 0.940 197 V HN 0.568 nan 8.190 nan 0.000 0.489 198 D N 1.972 122.517 120.400 0.242 0.000 2.450 198 D HA 0.468 5.108 4.640 -0.001 0.000 0.238 198 D C -0.683 175.707 176.300 0.150 0.000 1.020 198 D CA -0.547 53.552 54.000 0.164 0.000 1.010 198 D CB 1.678 42.566 40.800 0.147 0.000 1.342 198 D HN 0.382 nan 8.370 nan 0.000 0.530 199 Q N 0.283 120.159 119.800 0.126 0.000 2.327 199 Q HA 0.670 5.009 4.340 -0.001 0.000 0.270 199 Q C -1.131 174.949 176.000 0.132 0.000 1.022 199 Q CA -0.710 55.176 55.803 0.139 0.000 0.773 199 Q CB 2.148 30.961 28.738 0.126 0.000 1.251 199 Q HN 0.475 nan 8.270 nan 0.000 0.457 200 A N 2.001 124.913 122.820 0.153 0.000 2.337 200 A HA 0.854 5.173 4.320 -0.001 0.000 0.329 200 A C -0.302 177.358 177.584 0.127 0.000 1.146 200 A CA -0.407 51.712 52.037 0.137 0.000 0.800 200 A CB 1.106 20.201 19.000 0.157 0.000 1.220 200 A HN 0.745 nan 8.150 nan 0.000 0.472 201 S N 0.440 116.148 115.700 0.014 0.000 2.638 201 S HA 0.941 5.411 4.470 -0.001 0.000 0.274 201 S C -0.327 174.003 174.600 -0.449 0.000 1.157 201 S CA -0.194 57.853 58.200 -0.256 0.000 0.826 201 S CB 1.571 64.559 63.200 -0.354 0.000 1.139 201 S HN 2.120 nan 8.310 nan 0.000 0.474 202 G N -0.092 108.085 108.800 -1.039 0.000 2.698 202 G HA2 0.718 4.678 3.960 -0.001 0.000 0.293 202 G HA3 0.718 4.678 3.960 -0.001 0.000 0.293 202 G C -1.098 173.243 174.900 -0.931 0.000 1.437 202 G CA -0.187 44.315 45.100 -0.997 0.000 0.852 202 G HN 1.788 nan 8.290 nan 0.000 0.499 203 S N -1.575 113.826 115.700 -0.498 0.000 2.547 203 S HA 0.849 5.318 4.470 -0.001 0.000 0.270 203 S C -1.520 172.925 174.600 -0.258 0.000 1.150 203 S CA -0.526 57.410 58.200 -0.440 0.000 0.850 203 S CB 1.916 64.910 63.200 -0.343 0.000 1.118 203 S HN 2.107 nan 8.310 nan 0.000 0.461 204 V N 1.962 121.701 119.914 -0.291 0.000 3.177 204 V HA 0.522 4.642 4.120 -0.001 0.000 0.287 204 V C -2.018 174.069 176.094 -0.011 0.000 1.465 204 V CA -0.960 61.293 62.300 -0.079 0.000 1.020 204 V CB 2.002 33.800 31.823 -0.042 0.000 1.152 204 V HN 1.076 nan 8.190 nan 0.000 0.448 205 L N 5.555 126.830 121.223 0.087 0.000 2.282 205 L HA 0.638 4.978 4.340 -0.001 0.000 0.288 205 L C -0.888 176.065 176.870 0.140 0.000 1.033 205 L CA -0.433 54.481 54.840 0.123 0.000 0.807 205 L CB 1.420 43.542 42.059 0.106 0.000 1.209 205 L HN 0.450 nan 8.230 nan 0.000 0.423 206 L N 3.002 124.355 121.223 0.216 0.000 2.385 206 L HA 0.456 4.796 4.340 -0.001 0.000 0.273 206 L C -0.308 176.729 176.870 0.278 0.000 0.990 206 L CA -0.745 54.227 54.840 0.219 0.000 0.821 206 L CB 2.112 44.288 42.059 0.195 0.000 1.279 206 L HN 0.537 nan 8.230 nan 0.000 0.412 207 H N 4.657 123.832 119.070 0.175 0.000 2.580 207 H HA 0.531 5.086 4.556 -0.001 0.000 0.322 207 H C -1.373 174.075 175.328 0.200 0.000 1.082 207 H CA -0.117 56.055 56.048 0.205 0.000 1.383 207 H CB 1.131 30.976 29.762 0.139 0.000 1.450 207 H HN 0.445 nan 8.280 nan 0.000 0.505 208 L N 3.531 124.674 121.223 -0.133 0.000 2.323 208 L HA 0.382 4.722 4.340 -0.001 0.000 0.265 208 L C -0.047 176.821 176.870 -0.003 0.000 1.012 208 L CA -1.052 53.789 54.840 0.002 0.000 0.820 208 L CB 2.223 44.244 42.059 -0.063 0.000 1.334 208 L HN 0.536 nan 8.230 nan 0.000 0.427 209 E N 0.745 120.997 120.200 0.087 0.000 2.235 209 E HA 0.351 4.700 4.350 -0.001 0.000 0.265 209 E C -0.880 175.766 176.600 0.076 0.000 0.940 209 E CA -0.887 55.583 56.400 0.117 0.000 0.819 209 E CB 2.675 32.456 29.700 0.136 0.000 1.206 209 E HN 0.165 nan 8.360 nan 0.000 0.409 210 V N 1.565 121.528 119.914 0.083 0.000 2.584 210 V HA 0.149 4.269 4.120 -0.001 0.000 0.303 210 V C 1.491 177.609 176.094 0.040 0.000 1.035 210 V CA 1.993 64.325 62.300 0.054 0.000 1.172 210 V CB -0.009 31.850 31.823 0.061 0.000 0.896 210 V HN 1.045 nan 8.190 nan 0.000 0.486 211 G N 3.865 112.677 108.800 0.020 0.000 2.232 211 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.226 211 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.226 211 G C -0.064 174.874 174.900 0.064 0.000 0.996 211 G CA -0.009 45.118 45.100 0.046 0.000 0.626 211 G HN 0.683 nan 8.290 nan 0.000 0.509 212 D N 1.860 122.281 120.400 0.034 0.000 2.455 212 D HA 0.448 5.087 4.640 -0.001 0.000 0.241 212 D C 0.794 177.101 176.300 0.011 0.000 1.138 212 D CA 0.659 54.678 54.000 0.033 0.000 0.877 212 D CB 0.568 41.380 40.800 0.020 0.000 1.187 212 D HN 0.558 nan 8.370 nan 0.000 0.451 213 Q N 0.517 120.347 119.800 0.050 0.000 2.274 213 Q HA 0.667 5.006 4.340 -0.001 0.000 0.260 213 Q C -0.915 175.109 176.000 0.040 0.000 0.974 213 Q CA -0.969 54.863 55.803 0.048 0.000 0.876 213 Q CB 2.431 31.305 28.738 0.226 0.000 1.297 213 Q HN 0.156 nan 8.270 nan 0.000 0.446 214 V N 2.229 122.208 119.914 0.109 0.000 2.709 214 V HA 0.701 4.821 4.120 -0.001 0.000 0.308 214 V C -1.231 175.039 176.094 0.293 0.000 1.062 214 V CA -0.709 61.575 62.300 -0.027 0.000 0.901 214 V CB 1.220 32.919 31.823 -0.206 0.000 1.003 214 V HN 0.926 nan 8.190 nan 0.000 0.425 215 W N 3.538 124.889 121.300 0.086 0.000 2.989 215 W HA 0.783 5.442 4.660 -0.001 0.000 0.344 215 W C -2.647 173.787 176.519 -0.142 0.000 1.233 215 W CA -1.072 56.325 57.345 0.087 0.000 1.187 215 W CB 0.995 30.470 29.460 0.024 0.000 1.443 215 W HN 0.484 nan 8.180 nan 0.000 0.573 216 L N 2.157 123.361 121.223 -0.032 0.000 2.325 216 L HA 0.557 4.896 4.340 -0.001 0.000 0.278 216 L C -0.280 176.645 176.870 0.091 0.000 1.023 216 L CA -0.886 53.834 54.840 -0.201 0.000 0.811 216 L CB 1.883 43.637 42.059 -0.510 0.000 1.249 216 L HN 0.632 nan 8.230 nan 0.000 0.431 217 Q N 1.869 121.702 119.800 0.056 0.000 2.379 217 Q HA 0.392 4.731 4.340 -0.001 0.000 0.278 217 Q C -1.010 175.046 176.000 0.093 0.000 1.068 217 Q CA -0.851 54.984 55.803 0.054 0.000 0.816 217 Q CB 3.304 32.018 28.738 -0.039 0.000 1.387 217 Q HN 0.498 nan 8.270 nan 0.000 0.413 218 V N -0.386 119.572 119.914 0.073 0.000 2.637 218 V HA 0.101 4.221 4.120 -0.001 0.000 0.296 218 V C -0.190 176.028 176.094 0.207 0.000 1.046 218 V CA 0.186 62.560 62.300 0.123 0.000 1.066 218 V CB 0.233 32.104 31.823 0.081 0.000 0.968 218 V HN 0.884 nan 8.190 nan 0.000 0.483 219 Y N 3.828 124.209 120.300 0.134 0.000 2.351 219 Y HA 0.529 5.078 4.550 -0.001 0.000 0.291 219 Y C 1.809 177.764 175.900 0.092 0.000 1.153 219 Y CA 1.070 59.274 58.100 0.175 0.000 1.193 219 Y CB 0.398 39.035 38.460 0.295 0.000 1.187 219 Y HN 0.782 nan 8.280 nan 0.000 0.524 220 G N 0.186 109.107 108.800 0.202 0.000 4.876 220 G HA2 0.215 4.174 3.960 -0.001 0.000 0.219 220 G HA3 0.215 4.174 3.960 -0.001 0.000 0.219 220 G C -0.861 174.087 174.900 0.080 0.000 0.877 220 G CA -0.300 44.824 45.100 0.040 0.000 0.718 220 G HN 0.214 nan 8.290 nan 0.000 0.518 221 D N 0.766 121.243 120.400 0.127 0.000 1.536 221 D HA 0.167 4.807 4.640 -0.001 0.000 0.316 221 D C 2.132 178.511 176.300 0.130 0.000 1.120 221 D CA 1.036 55.145 54.000 0.183 0.000 0.929 221 D CB 0.085 40.978 40.800 0.155 0.000 1.553 221 D HN 0.195 nan 8.370 nan 0.000 0.511 222 G N -0.458 108.408 108.800 0.111 0.000 3.471 222 G HA2 0.070 4.029 3.960 -0.001 0.000 0.254 222 G HA3 0.070 4.029 3.960 -0.001 0.000 0.254 222 G C -0.455 174.432 174.900 -0.020 0.000 1.199 222 G CA -0.115 45.036 45.100 0.085 0.000 1.683 222 G HN 0.325 nan 8.290 nan 0.000 0.625 223 D N -0.489 119.851 120.400 -0.101 0.000 2.983 223 D HA -0.162 4.478 4.640 -0.001 0.000 0.225 223 D C 0.734 176.675 176.300 -0.598 0.000 1.174 223 D CA 1.564 55.377 54.000 -0.312 0.000 0.831 223 D CB -0.497 40.083 40.800 -0.366 0.000 1.104 223 D HN 0.608 nan 8.370 nan 0.000 0.421 224 H N -1.830 117.249 119.070 0.015 0.000 1.690 224 H HA 0.076 4.631 4.556 -0.001 0.000 0.146 224 H C 1.352 176.689 175.328 0.015 0.000 1.057 224 H CA 0.960 57.011 56.048 0.005 0.000 1.041 224 H CB 0.519 30.282 29.762 0.001 0.000 0.775 224 H HN 0.387 nan 8.280 nan 0.000 0.305 225 N N -1.024 117.773 118.700 0.160 0.000 3.453 225 N HA 0.227 4.967 4.740 -0.001 0.000 0.350 225 N C 0.318 175.888 175.510 0.099 0.000 1.449 225 N CA 0.305 53.418 53.050 0.106 0.000 0.863 225 N CB 1.484 40.017 38.487 0.076 0.000 2.022 225 N HN 0.338 nan 8.380 nan 0.000 0.473 226 G N -0.677 108.172 108.800 0.083 0.000 4.470 226 G HA2 0.122 4.081 3.960 -0.001 0.000 0.220 226 G HA3 0.122 4.081 3.960 -0.001 0.000 0.220 226 G C -0.311 174.647 174.900 0.096 0.000 0.780 226 G CA -0.192 44.950 45.100 0.070 0.000 0.977 226 G HN 0.370 nan 8.290 nan 0.000 0.749 227 L N 0.164 121.455 121.223 0.113 0.000 2.475 227 L HA 0.738 5.078 4.340 -0.001 0.000 0.253 227 L C 0.114 177.122 176.870 0.230 0.000 1.198 227 L CA -0.837 54.093 54.840 0.151 0.000 0.814 227 L CB 0.699 42.820 42.059 0.103 0.000 1.134 227 L HN 0.140 nan 8.230 nan 0.000 0.478 228 Y N 0.128 120.484 120.300 0.093 0.000 2.581 228 Y HA 0.691 5.241 4.550 -0.001 0.000 0.337 228 Y C -1.209 174.745 175.900 0.090 0.000 1.108 228 Y CA -0.801 57.355 58.100 0.094 0.000 1.033 228 Y CB 1.939 40.476 38.460 0.127 0.000 1.318 228 Y HN 0.733 nan 8.280 nan 0.000 0.459 229 A N 3.729 125.950 122.820 -0.998 0.000 2.583 229 A HA 0.614 4.934 4.320 -0.001 0.000 0.298 229 A C -1.952 175.203 177.584 -0.715 0.000 1.055 229 A CA -0.112 51.546 52.037 -0.631 0.000 0.714 229 A CB 1.142 20.037 19.000 -0.174 0.000 1.277 229 A HN 0.919 nan 8.150 nan 0.000 0.406 230 D N -0.430 119.739 120.400 -0.384 0.000 3.057 230 D HA 0.249 4.889 4.640 -0.001 0.000 0.328 230 D C 0.293 176.556 176.300 -0.061 0.000 1.317 230 D CA -0.138 53.746 54.000 -0.194 0.000 0.973 230 D CB -0.123 40.612 40.800 -0.108 0.000 1.424 230 D HN 0.314 nan 8.370 nan 0.000 0.569 231 N N -1.301 117.389 118.700 -0.017 0.000 2.364 231 N HA -0.031 4.708 4.740 -0.001 0.000 0.183 231 N C 0.929 176.456 175.510 0.028 0.000 1.022 231 N CA 1.303 54.358 53.050 0.009 0.000 0.883 231 N CB 0.332 38.827 38.487 0.013 0.000 0.965 231 N HN 0.346 nan 8.380 nan 0.000 0.438 232 V N -3.532 116.401 119.914 0.033 0.000 3.078 232 V HA 0.409 4.528 4.120 -0.001 0.000 0.344 232 V C -0.588 175.541 176.094 0.058 0.000 1.409 232 V CA -0.691 61.637 62.300 0.046 0.000 1.146 232 V CB -0.019 31.829 31.823 0.042 0.000 1.126 232 V HN 0.081 nan 8.190 nan 0.000 0.513 233 N N 1.271 120.002 118.700 0.051 0.000 2.369 233 N HA 0.494 5.234 4.740 -0.001 0.000 0.287 233 N C -1.886 173.658 175.510 0.057 0.000 1.067 233 N CA -0.283 52.808 53.050 0.069 0.000 0.888 233 N CB 2.894 41.451 38.487 0.116 0.000 1.616 233 N HN 0.310 nan 8.380 nan 0.000 0.482 234 D N 0.361 120.824 120.400 0.104 0.000 2.527 234 D HA 0.432 5.072 4.640 -0.001 0.000 0.233 234 D C -0.784 175.627 176.300 0.186 0.000 1.063 234 D CA -0.182 53.909 54.000 0.152 0.000 0.880 234 D CB 2.181 43.094 40.800 0.189 0.000 1.457 234 D HN 0.171 nan 8.370 nan 0.000 0.475 235 S N 0.441 116.292 115.700 0.250 0.000 2.756 235 S HA 0.522 4.992 4.470 -0.001 0.000 0.303 235 S C -0.169 174.694 174.600 0.438 0.000 1.135 235 S CA -0.733 57.662 58.200 0.325 0.000 1.066 235 S CB 1.440 64.824 63.200 0.307 0.000 1.008 235 S HN 0.517 nan 8.310 nan 0.000 0.482 236 T N 0.117 114.890 114.554 0.365 0.000 2.942 236 T HA 0.832 5.181 4.350 -0.001 0.000 0.289 236 T C -1.145 173.653 174.700 0.163 0.000 1.044 236 T CA -0.796 61.462 62.100 0.264 0.000 1.023 236 T CB 1.480 70.434 68.868 0.144 0.000 1.123 236 T HN 0.307 nan 8.240 nan 0.000 0.512 237 F N 1.100 120.852 119.950 -0.329 0.000 2.579 237 F HA 0.654 5.181 4.527 -0.001 0.000 0.325 237 F C -0.954 174.731 175.800 -0.192 0.000 1.162 237 F CA -0.708 57.091 58.000 -0.335 0.000 0.946 237 F CB 1.681 40.126 39.000 -0.924 0.000 1.211 237 F HN 0.845 nan 8.300 nan 0.000 0.447 238 T N 3.645 117.977 114.554 -0.369 0.000 2.907 238 T HA 0.889 5.239 4.350 -0.001 0.000 0.292 238 T C -0.553 173.484 174.700 -1.103 0.000 1.043 238 T CA -0.786 60.843 62.100 -0.784 0.000 1.003 238 T CB 1.899 70.572 68.868 -0.324 0.000 1.084 238 T HN 0.923 nan 8.240 nan 0.000 0.483 239 G N 1.369 109.237 108.800 -1.553 0.000 2.720 239 G HA2 0.715 4.675 3.960 -0.001 0.000 0.295 239 G HA3 0.715 4.675 3.960 -0.001 0.000 0.295 239 G C -1.882 172.532 174.900 -0.810 0.000 1.437 239 G CA -0.835 43.424 45.100 -1.401 0.000 0.886 239 G HN 0.744 nan 8.290 nan 0.000 0.509 240 F N -0.235 119.311 119.950 -0.675 0.000 2.688 240 F HA 0.679 5.206 4.527 -0.001 0.000 0.308 240 F C -1.371 174.210 175.800 -0.365 0.000 1.117 240 F CA -1.636 56.151 58.000 -0.354 0.000 0.976 240 F CB 1.445 40.269 39.000 -0.294 0.000 1.291 240 F HN 0.544 nan 8.300 nan 0.000 0.439 241 L N 4.207 125.350 121.223 -0.133 0.000 2.418 241 L HA 0.313 4.652 4.340 -0.001 0.000 0.274 241 L C -0.051 176.695 176.870 -0.206 0.000 1.135 241 L CA 0.128 54.591 54.840 -0.629 0.000 0.870 241 L CB 0.755 42.582 42.059 -0.388 0.000 1.154 241 L HN 0.988 nan 8.230 nan 0.000 0.462 242 L N 4.717 125.732 121.223 -0.347 0.000 2.121 242 L HA 0.145 4.484 4.340 -0.001 0.000 0.200 242 L C -0.418 176.322 176.870 -0.217 0.000 1.077 242 L CA 0.412 55.070 54.840 -0.303 0.000 0.766 242 L CB 0.192 41.866 42.059 -0.641 0.000 0.931 242 L HN 0.556 nan 8.230 nan 0.000 0.452 243 Y N 0.281 120.515 120.300 -0.110 0.000 2.346 243 Y HA 0.306 4.855 4.550 -0.001 0.000 0.332 243 Y C 0.058 175.876 175.900 -0.137 0.000 0.985 243 Y CA -1.837 56.196 58.100 -0.112 0.000 1.112 243 Y CB 0.394 38.788 38.460 -0.109 0.000 1.170 243 Y HN 0.141 nan 8.280 nan 0.000 0.447 244 H N 0.229 119.295 119.070 -0.006 0.000 2.607 244 H HA 0.315 4.871 4.556 -0.001 0.000 0.367 244 H C -0.956 174.343 175.328 -0.049 0.000 1.181 244 H CA -0.506 55.482 56.048 -0.099 0.000 1.402 244 H CB 1.043 30.592 29.762 -0.355 0.000 1.474 244 H HN 0.477 nan 8.280 nan 0.000 0.596 245 D N 0.962 121.393 120.400 0.052 0.000 2.350 245 D HA 0.087 4.727 4.640 -0.001 0.000 0.249 245 D C 1.094 177.404 176.300 0.016 0.000 1.119 245 D CA 0.262 54.292 54.000 0.050 0.000 0.886 245 D CB 1.821 42.727 40.800 0.177 0.000 1.195 245 D HN 0.800 nan 8.370 nan 0.000 0.437 246 T N -0.475 114.056 114.554 -0.038 0.000 3.409 246 T HA 0.175 4.525 4.350 -0.001 0.000 0.242 246 T C 0.456 175.160 174.700 0.006 0.000 1.000 246 T CA -0.148 61.947 62.100 -0.009 0.000 1.180 246 T CB 0.532 69.360 68.868 -0.067 0.000 1.210 246 T HN 0.704 nan 8.240 nan 0.000 0.373 247 N N 0.000 118.688 118.700 -0.020 0.000 1.763 247 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 247 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 247 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667