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 3l5z_1_B DATA FIRST_RESID 96 DATA SEQUENCE SEVESKIIEF TIVGADEIIA EKLGISVGDF VYKIIRLRII HSIPTIXEHT DATA SEQUENCE WXPIAVIPGV EASVLEESIY SYIQNKLGLK VGTSVVRVKG IRPDDKEKQF DATA SEQUENCE XNLTNQDFLX RVEQVAYLTD GRTFEYSYAD HLPETFEFET VIT 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.548 174.600 -0.087 0.000 1.055 96 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 96 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 97 E N 0.004 120.145 120.200 -0.098 0.000 3.801 97 E HA -0.172 4.178 4.350 0.000 0.000 0.319 97 E C -0.621 175.849 176.600 -0.216 0.000 0.784 97 E CA 0.867 57.165 56.400 -0.170 0.000 1.183 97 E CB -1.495 28.053 29.700 -0.253 0.000 1.601 97 E HN 0.450 nan 8.360 nan 0.000 0.441 98 V N 1.341 121.170 119.914 -0.143 0.000 2.334 98 V HA 0.270 4.390 4.120 0.000 0.000 0.281 98 V C -0.007 176.039 176.094 -0.080 0.000 1.016 98 V CA -0.339 61.892 62.300 -0.114 0.000 0.832 98 V CB 1.417 33.184 31.823 -0.093 0.000 0.999 98 V HN 0.158 nan 8.190 nan 0.000 0.439 99 E N 3.662 123.820 120.200 -0.070 0.000 2.312 99 E HA 0.629 4.979 4.350 0.000 0.000 0.259 99 E C -0.641 175.919 176.600 -0.066 0.000 1.122 99 E CA -0.358 56.006 56.400 -0.060 0.000 0.922 99 E CB 1.718 31.389 29.700 -0.047 0.000 1.109 99 E HN 0.713 nan 8.360 nan 0.000 0.442 100 S N 0.764 116.421 115.700 -0.072 0.000 2.572 100 S HA 0.360 4.830 4.470 0.000 0.000 0.274 100 S C -1.548 172.993 174.600 -0.097 0.000 1.150 100 S CA -0.853 57.293 58.200 -0.091 0.000 0.944 100 S CB 0.891 64.032 63.200 -0.098 0.000 1.071 100 S HN 0.391 nan 8.310 nan 0.000 0.479 101 K N 4.204 124.533 120.400 -0.120 0.000 2.463 101 K HA 0.489 4.809 4.320 0.000 0.000 0.255 101 K C -0.719 175.774 176.600 -0.177 0.000 0.942 101 K CA -0.920 55.291 56.287 -0.128 0.000 0.814 101 K CB 1.024 33.456 32.500 -0.113 0.000 1.122 101 K HN 0.724 nan 8.250 nan 0.000 0.425 102 I N 4.196 124.666 120.570 -0.166 0.000 2.441 102 I HA 0.143 4.313 4.170 0.000 0.000 0.287 102 I C 0.355 176.355 176.117 -0.195 0.000 1.049 102 I CA -0.021 61.161 61.300 -0.196 0.000 1.381 102 I CB 0.628 38.512 38.000 -0.193 0.000 1.409 102 I HN 0.648 nan 8.210 nan 0.000 0.523 103 I N 4.303 124.721 120.570 -0.253 0.000 2.731 103 I HA 0.246 4.417 4.170 0.000 0.000 0.260 103 I C 0.799 176.821 176.117 -0.158 0.000 1.138 103 I CA 0.876 62.005 61.300 -0.285 0.000 1.461 103 I CB -1.059 36.679 38.000 -0.435 0.000 1.128 103 I HN 0.810 nan 8.210 nan 0.000 0.438 104 E N 0.071 120.195 120.200 -0.126 0.000 2.354 104 E HA 0.276 4.626 4.350 0.000 0.000 0.283 104 E C -1.976 174.654 176.600 0.051 0.000 0.938 104 E CA -0.451 55.924 56.400 -0.041 0.000 0.777 104 E CB 2.387 32.052 29.700 -0.059 0.000 1.222 104 E HN -0.146 nan 8.360 nan 0.000 0.423 105 F N 3.613 123.498 119.950 -0.107 0.000 2.941 105 F HA 0.499 5.026 4.527 0.000 0.000 0.359 105 F C -1.439 174.334 175.800 -0.044 0.000 1.231 105 F CA -0.185 57.760 58.000 -0.091 0.000 1.089 105 F CB 1.531 40.475 39.000 -0.092 0.000 1.407 105 F HN 0.379 nan 8.300 nan 0.000 0.538 106 T N 5.736 120.195 114.554 -0.158 0.000 2.816 106 T HA 0.684 5.034 4.350 0.000 0.000 0.299 106 T C -0.894 173.705 174.700 -0.169 0.000 1.230 106 T CA -0.463 61.497 62.100 -0.233 0.000 1.007 106 T CB 1.362 70.168 68.868 -0.104 0.000 1.289 106 T HN 0.353 nan 8.240 nan 0.000 0.508 107 I N 2.065 122.519 120.570 -0.193 0.000 2.499 107 I HA 0.705 4.875 4.170 0.000 0.000 0.296 107 I C -0.264 175.819 176.117 -0.057 0.000 0.992 107 I CA -0.621 60.578 61.300 -0.168 0.000 1.297 107 I CB 1.695 39.510 38.000 -0.308 0.000 1.410 107 I HN 0.267 nan 8.210 nan 0.000 0.507 108 V N 3.652 123.607 119.914 0.068 0.000 3.087 108 V HA 0.647 4.767 4.120 0.000 0.000 0.306 108 V C -0.131 176.146 176.094 0.306 0.000 1.187 108 V CA -0.483 61.917 62.300 0.166 0.000 0.999 108 V CB 2.269 34.209 31.823 0.196 0.000 1.049 108 V HN 0.831 nan 8.190 nan 0.000 0.431 109 G N 3.200 112.191 108.800 0.319 0.000 2.380 109 G HA2 0.566 4.526 3.960 0.000 0.000 0.262 109 G HA3 0.566 4.526 3.960 0.000 0.000 0.262 109 G C 0.123 175.088 174.900 0.108 0.000 1.243 109 G CA 0.243 45.485 45.100 0.236 0.000 0.865 109 G HN 1.435 nan 8.290 nan 0.000 0.513 110 A N 3.154 125.992 122.820 0.030 0.000 2.491 110 A HA 0.419 4.739 4.320 0.000 0.000 0.261 110 A C 0.753 178.310 177.584 -0.044 0.000 1.101 110 A CA -0.277 51.754 52.037 -0.011 0.000 0.772 110 A CB 0.038 19.009 19.000 -0.048 0.000 1.043 110 A HN 0.864 nan 8.150 nan 0.000 0.501 111 D N 1.885 122.253 120.400 -0.053 0.000 2.414 111 D HA 0.039 4.679 4.640 0.000 0.000 0.251 111 D C 0.784 177.027 176.300 -0.094 0.000 1.252 111 D CA -0.156 53.810 54.000 -0.057 0.000 0.999 111 D CB 0.255 41.034 40.800 -0.035 0.000 1.093 111 D HN 0.582 nan 8.370 nan 0.000 0.515 112 E N -0.911 119.241 120.200 -0.080 0.000 2.118 112 E HA -0.143 4.207 4.350 0.000 0.000 0.195 112 E C 1.964 178.488 176.600 -0.127 0.000 0.992 112 E CA 0.877 57.223 56.400 -0.090 0.000 0.804 112 E CB -0.059 29.600 29.700 -0.068 0.000 0.741 112 E HN 0.463 nan 8.360 nan 0.000 0.458 113 I N 0.609 121.090 120.570 -0.149 0.000 2.193 113 I HA -0.220 3.950 4.170 0.000 0.000 0.240 113 I C 2.478 178.408 176.117 -0.312 0.000 1.084 113 I CA 1.207 62.382 61.300 -0.208 0.000 1.365 113 I CB -0.867 37.019 38.000 -0.191 0.000 1.064 113 I HN 0.111 nan 8.210 nan 0.000 0.410 114 I N 1.258 121.620 120.570 -0.346 0.000 2.315 114 I HA -0.208 3.962 4.170 0.000 0.000 0.248 114 I C 2.796 178.739 176.117 -0.289 0.000 1.117 114 I CA 1.163 62.196 61.300 -0.445 0.000 1.404 114 I CB -0.385 37.260 38.000 -0.592 0.000 1.071 114 I HN 0.122 nan 8.210 nan 0.000 0.419 115 A N 0.111 122.810 122.820 -0.201 0.000 1.877 115 A HA -0.250 4.070 4.320 0.000 0.000 0.216 115 A C 2.377 179.875 177.584 -0.144 0.000 1.186 115 A CA 1.738 53.692 52.037 -0.139 0.000 0.620 115 A CB -0.552 18.381 19.000 -0.110 0.000 0.822 115 A HN 0.395 nan 8.150 nan 0.000 0.443 116 E N -0.041 120.058 120.200 -0.168 0.000 2.110 116 E HA -0.185 4.165 4.350 0.000 0.000 0.193 116 E C 1.748 178.239 176.600 -0.182 0.000 0.988 116 E CA 1.054 57.364 56.400 -0.151 0.000 0.804 116 E CB -0.104 29.508 29.700 -0.146 0.000 0.745 116 E HN 0.404 nan 8.360 nan 0.000 0.458 117 K N 0.255 120.473 120.400 -0.304 0.000 2.097 117 K HA -0.060 4.260 4.320 0.000 0.000 0.205 117 K C 2.217 178.683 176.600 -0.224 0.000 1.050 117 K CA 0.600 56.657 56.287 -0.382 0.000 0.938 117 K CB -0.211 31.742 32.500 -0.910 0.000 0.718 117 K HN 0.241 nan 8.250 nan 0.000 0.442 118 L N -0.017 121.103 121.223 -0.172 0.000 2.558 118 L HA 0.094 4.434 4.340 0.000 0.000 0.225 118 L C 0.887 177.728 176.870 -0.048 0.000 1.128 118 L CA 0.297 55.083 54.840 -0.089 0.000 0.868 118 L CB -0.239 41.799 42.059 -0.035 0.000 1.006 118 L HN 0.318 nan 8.230 nan 0.000 0.454 119 G N 1.824 110.597 108.800 -0.045 0.000 2.249 119 G HA2 -0.293 3.667 3.960 0.000 0.000 0.273 119 G HA3 -0.293 3.667 3.960 0.000 0.000 0.273 119 G C 0.189 175.084 174.900 -0.008 0.000 1.036 119 G CA 0.857 45.953 45.100 -0.007 0.000 0.824 119 G HN 0.511 nan 8.290 nan 0.000 0.504 120 I N -3.792 116.761 120.570 -0.029 0.000 3.170 120 I HA 0.858 5.028 4.170 0.000 0.000 0.312 120 I C 0.382 176.468 176.117 -0.052 0.000 1.085 120 I CA -1.259 60.023 61.300 -0.030 0.000 0.999 120 I CB 1.778 39.765 38.000 -0.022 0.000 1.233 120 I HN -0.017 nan 8.210 nan 0.000 0.467 121 S N 1.446 117.109 115.700 -0.062 0.000 2.617 121 S HA 0.364 4.834 4.470 0.000 0.000 0.269 121 S C -0.010 174.534 174.600 -0.094 0.000 1.292 121 S CA -0.702 57.454 58.200 -0.074 0.000 1.010 121 S CB 1.458 64.611 63.200 -0.078 0.000 0.944 121 S HN 0.418 nan 8.310 nan 0.000 0.536 122 V N 2.047 121.908 119.914 -0.087 0.000 2.673 122 V HA 0.403 4.523 4.120 0.000 0.000 0.303 122 V C 1.543 177.565 176.094 -0.120 0.000 1.046 122 V CA 1.168 63.414 62.300 -0.091 0.000 1.126 122 V CB -0.101 31.679 31.823 -0.071 0.000 0.934 122 V HN 1.271 nan 8.190 nan 0.000 0.487 123 G N 3.404 112.125 108.800 -0.132 0.000 2.225 123 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 123 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 123 G C -0.050 174.582 174.900 -0.447 0.000 0.988 123 G CA 0.118 45.094 45.100 -0.206 0.000 0.625 123 G HN 0.715 nan 8.290 nan 0.000 0.527 124 D N 0.455 120.647 120.400 -0.346 0.000 2.423 124 D HA 0.459 5.099 4.640 0.000 0.000 0.238 124 D C 0.516 176.620 176.300 -0.326 0.000 1.142 124 D CA 0.205 53.962 54.000 -0.405 0.000 0.884 124 D CB 0.148 40.839 40.800 -0.182 0.000 1.199 124 D HN 0.069 nan 8.370 nan 0.000 0.438 125 F N 0.920 120.857 119.950 -0.022 0.000 2.410 125 F HA 0.335 4.862 4.527 0.000 0.000 0.348 125 F C 0.644 176.411 175.800 -0.056 0.000 1.106 125 F CA -0.924 57.047 58.000 -0.049 0.000 1.163 125 F CB 0.680 39.626 39.000 -0.091 0.000 1.129 125 F HN -0.025 nan 8.300 nan 0.000 0.516 126 V N 0.742 120.765 119.914 0.181 0.000 2.876 126 V HA 0.567 4.687 4.120 0.000 0.000 0.312 126 V C -1.126 175.016 176.094 0.081 0.000 1.085 126 V CA -1.376 61.014 62.300 0.151 0.000 0.945 126 V CB 1.377 33.374 31.823 0.290 0.000 1.017 126 V HN 0.520 nan 8.190 nan 0.000 0.428 127 Y N 1.915 122.313 120.300 0.164 0.000 2.425 127 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 127 Y C 0.688 176.646 175.900 0.097 0.000 1.157 127 Y CA 0.262 58.431 58.100 0.115 0.000 1.372 127 Y CB 0.781 39.332 38.460 0.152 0.000 1.253 127 Y HN 0.705 nan 8.280 nan 0.000 0.536 128 K N 4.748 125.252 120.400 0.173 0.000 2.413 128 K HA 0.606 4.926 4.320 0.000 0.000 0.257 128 K C -1.717 174.859 176.600 -0.041 0.000 0.946 128 K CA -0.465 55.743 56.287 -0.131 0.000 0.823 128 K CB 0.703 33.139 32.500 -0.106 0.000 1.109 128 K HN 0.711 nan 8.250 nan 0.000 0.427 129 I N 5.867 126.277 120.570 -0.267 0.000 2.447 129 I HA 0.376 4.546 4.170 0.000 0.000 0.287 129 I C -0.602 175.272 176.117 -0.406 0.000 1.023 129 I CA -0.773 60.392 61.300 -0.224 0.000 1.083 129 I CB 1.766 39.594 38.000 -0.286 0.000 1.245 129 I HN 0.452 nan 8.210 nan 0.000 0.434 130 I N 6.259 126.619 120.570 -0.350 0.000 2.382 130 I HA 0.454 4.624 4.170 0.000 0.000 0.286 130 I C -0.193 175.691 176.117 -0.390 0.000 1.002 130 I CA -0.407 60.619 61.300 -0.458 0.000 1.135 130 I CB 1.452 39.180 38.000 -0.454 0.000 1.288 130 I HN 0.535 nan 8.210 nan 0.000 0.448 131 R N 5.855 126.115 120.500 -0.400 0.000 2.534 131 R HA 0.561 4.901 4.340 0.000 0.000 0.301 131 R C -1.665 174.459 176.300 -0.294 0.000 0.961 131 R CA -0.906 55.006 56.100 -0.314 0.000 0.871 131 R CB 1.850 31.991 30.300 -0.266 0.000 1.170 131 R HN 0.443 nan 8.270 nan 0.000 0.446 132 L N 3.948 125.009 121.223 -0.270 0.000 2.275 132 L HA 0.478 4.818 4.340 0.000 0.000 0.288 132 L C -0.709 176.069 176.870 -0.154 0.000 1.046 132 L CA -0.215 54.492 54.840 -0.222 0.000 0.805 132 L CB 1.095 43.002 42.059 -0.254 0.000 1.193 132 L HN 0.517 nan 8.230 nan 0.000 0.426 133 R N 5.314 125.743 120.500 -0.119 0.000 2.288 133 R HA 0.562 4.902 4.340 0.000 0.000 0.326 133 R C -1.301 174.968 176.300 -0.053 0.000 0.959 133 R CA -0.335 55.713 56.100 -0.086 0.000 0.834 133 R CB 0.786 31.038 30.300 -0.079 0.000 1.157 133 R HN 0.742 nan 8.270 nan 0.000 0.470 134 I N 5.891 126.432 120.570 -0.047 0.000 2.382 134 I HA 0.468 4.638 4.170 0.000 0.000 0.285 134 I C -1.250 174.849 176.117 -0.030 0.000 1.007 134 I CA -0.664 60.621 61.300 -0.025 0.000 1.142 134 I CB 0.713 38.703 38.000 -0.018 0.000 1.289 134 I HN 0.650 nan 8.210 nan 0.000 0.453 135 I N 6.897 127.461 120.570 -0.009 0.000 2.362 135 I HA 0.334 4.504 4.170 0.000 0.000 0.289 135 I C 0.009 176.144 176.117 0.030 0.000 0.994 135 I CA -0.669 60.605 61.300 -0.044 0.000 1.158 135 I CB 0.941 38.944 38.000 0.004 0.000 1.315 135 I HN 0.731 nan 8.210 nan 0.000 0.451 136 H N 3.410 122.484 119.070 0.008 0.000 2.791 136 H HA -0.203 4.353 4.556 0.000 0.000 0.302 136 H C 0.894 176.227 175.328 0.008 0.000 1.198 136 H CA 0.597 56.649 56.048 0.007 0.000 1.145 136 H CB -1.155 28.613 29.762 0.010 0.000 1.385 136 H HN 0.817 nan 8.280 nan 0.000 0.409 137 S N -2.730 113.011 115.700 0.069 0.000 3.084 137 S HA -0.230 4.240 4.470 0.000 0.000 0.277 137 S C 0.377 175.008 174.600 0.051 0.000 1.295 137 S CA 1.173 59.403 58.200 0.050 0.000 1.170 137 S CB -1.210 62.021 63.200 0.051 0.000 1.412 137 S HN 0.570 nan 8.310 nan 0.000 0.669 138 I N 1.688 122.295 120.570 0.062 0.000 2.378 138 I HA 0.393 4.563 4.170 0.000 0.000 0.291 138 I C -2.611 173.532 176.117 0.042 0.000 0.992 138 I CA -2.597 58.735 61.300 0.053 0.000 1.154 138 I CB 1.365 39.403 38.000 0.062 0.000 1.315 138 I HN -0.237 nan 8.210 nan 0.000 0.448 139 P HA 0.096 nan 4.420 nan 0.000 0.264 139 P C -0.001 177.315 177.300 0.028 0.000 1.229 139 P CA 0.259 63.377 63.100 0.031 0.000 0.780 139 P CB 0.649 32.382 31.700 0.055 0.000 0.808 140 T N 2.559 117.124 114.554 0.018 0.000 3.058 140 T HA 0.218 4.568 4.350 0.000 0.000 0.247 140 T C 0.881 175.587 174.700 0.010 0.000 0.987 140 T CA 0.469 62.591 62.100 0.036 0.000 1.062 140 T CB 0.231 69.140 68.868 0.069 0.000 1.048 140 T HN 0.183 nan 8.240 nan 0.000 0.468 144 H N 0.567 119.343 119.070 -0.489 0.000 2.489 144 H HA 0.639 5.195 4.556 0.000 0.000 0.343 144 H C -0.748 174.133 175.328 -0.746 0.000 1.086 144 H CA -0.404 55.180 56.048 -0.773 0.000 1.198 144 H CB 1.962 31.053 29.762 -1.119 0.000 1.490 144 H HN 0.200 nan 8.280 nan 0.000 0.504 145 T N 3.192 117.321 114.554 -0.709 0.000 2.916 145 T HA 0.292 4.642 4.350 0.000 0.000 0.298 145 T C -0.795 173.627 174.700 -0.462 0.000 1.031 145 T CA -0.842 61.015 62.100 -0.405 0.000 0.993 145 T CB 1.250 69.988 68.868 -0.217 0.000 1.045 145 T HN 0.407 nan 8.240 nan 0.000 0.454 149 I N 0.963 121.620 120.570 0.145 0.000 2.361 149 I HA -0.222 3.948 4.170 0.000 0.000 0.251 149 I C 2.156 178.372 176.117 0.164 0.000 1.133 149 I CA 1.784 63.170 61.300 0.144 0.000 1.413 149 I CB -0.182 37.775 38.000 -0.072 0.000 1.073 149 I HN 0.578 nan 8.210 nan 0.000 0.424 150 A N 0.055 122.949 122.820 0.124 0.000 2.067 150 A HA -0.081 4.239 4.320 0.000 0.000 0.219 150 A C 2.299 179.953 177.584 0.117 0.000 1.158 150 A CA 1.451 53.551 52.037 0.105 0.000 0.661 150 A CB -0.435 18.610 19.000 0.075 0.000 0.801 150 A HN 0.287 nan 8.150 nan 0.000 0.452 151 V N -1.309 118.692 119.914 0.146 0.000 2.795 151 V HA 0.201 4.321 4.120 0.000 0.000 0.243 151 V C 0.890 177.076 176.094 0.154 0.000 1.069 151 V CA 0.890 63.278 62.300 0.146 0.000 1.089 151 V CB -0.069 31.859 31.823 0.175 0.000 0.756 151 V HN 0.432 nan 8.190 nan 0.000 0.471 152 I N 2.984 123.678 120.570 0.208 0.000 2.905 152 I HA 0.273 4.443 4.170 0.000 0.000 0.297 152 I C -2.584 173.710 176.117 0.294 0.000 1.358 152 I CA -1.541 59.890 61.300 0.218 0.000 0.975 152 I CB 1.511 39.627 38.000 0.194 0.000 1.857 152 I HN 0.187 nan 8.210 nan 0.000 0.612 153 P HA 0.182 nan 4.420 nan 0.000 0.275 153 P C 0.814 178.286 177.300 0.288 0.000 1.227 153 P CA 0.513 63.793 63.100 0.300 0.000 0.781 153 P CB 1.342 33.163 31.700 0.202 0.000 0.906 154 G N 1.895 110.841 108.800 0.243 0.000 2.141 154 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 154 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 154 G C 0.601 175.313 174.900 -0.315 0.000 0.982 154 G CA 0.153 45.310 45.100 0.095 0.000 0.662 154 G HN 0.444 nan 8.290 nan 0.000 0.527 155 V N -0.352 119.195 119.914 -0.612 0.000 2.913 155 V HA -0.091 4.029 4.120 0.000 0.000 0.260 155 V C 2.741 178.458 176.094 -0.627 0.000 1.098 155 V CA 2.179 63.879 62.300 -0.999 0.000 1.121 155 V CB -0.435 30.936 31.823 -0.754 0.000 0.714 155 V HN 0.687 nan 8.190 nan 0.000 0.487 156 E N 3.091 123.056 120.200 -0.391 0.000 2.136 156 E HA -0.358 3.992 4.350 0.000 0.000 0.202 156 E C 2.110 178.689 176.600 -0.034 0.000 1.019 156 E CA 2.298 58.694 56.400 -0.008 0.000 0.819 156 E CB -0.948 28.814 29.700 0.103 0.000 0.739 156 E HN 0.638 nan 8.360 nan 0.000 0.458 157 A N 1.930 124.675 122.820 -0.125 0.000 1.858 157 A HA -0.186 4.134 4.320 0.000 0.000 0.216 157 A C 2.489 179.989 177.584 -0.139 0.000 1.190 157 A CA 2.883 54.864 52.037 -0.093 0.000 0.617 157 A CB -0.796 18.165 19.000 -0.065 0.000 0.827 157 A HN 0.518 nan 8.150 nan 0.000 0.443 158 S N -0.854 114.704 115.700 -0.236 0.000 2.522 158 S HA 0.035 4.505 4.470 0.000 0.000 0.227 158 S C 1.567 176.035 174.600 -0.220 0.000 0.986 158 S CA 0.876 58.961 58.200 -0.190 0.000 0.929 158 S CB -0.310 62.793 63.200 -0.162 0.000 0.769 158 S HN 0.196 nan 8.310 nan 0.000 0.529 159 V N 1.891 121.621 119.914 -0.307 0.000 2.358 159 V HA -0.095 4.025 4.120 0.000 0.000 0.246 159 V C 2.463 178.334 176.094 -0.372 0.000 1.047 159 V CA 1.732 63.793 62.300 -0.398 0.000 1.035 159 V CB -0.737 30.685 31.823 -0.668 0.000 0.658 159 V HN 0.467 nan 8.190 nan 0.000 0.452 160 L N -0.453 120.588 121.223 -0.304 0.000 2.093 160 L HA -0.161 4.179 4.340 0.000 0.000 0.208 160 L C 2.486 179.268 176.870 -0.147 0.000 1.085 160 L CA 1.636 56.347 54.840 -0.215 0.000 0.755 160 L CB -0.537 41.454 42.059 -0.115 0.000 0.904 160 L HN 0.340 nan 8.230 nan 0.000 0.435 161 E N -0.155 119.974 120.200 -0.118 0.000 2.208 161 E HA -0.170 4.180 4.350 0.000 0.000 0.193 161 E C 0.194 176.746 176.600 -0.080 0.000 0.988 161 E CA 0.390 56.742 56.400 -0.080 0.000 0.828 161 E CB 0.237 29.905 29.700 -0.054 0.000 0.763 161 E HN 0.303 nan 8.360 nan 0.000 0.478 162 E N -0.094 120.043 120.200 -0.104 0.000 2.265 162 E HA -0.127 4.223 4.350 0.000 0.000 0.245 162 E C -1.129 175.453 176.600 -0.030 0.000 1.150 162 E CA 0.396 56.745 56.400 -0.084 0.000 0.720 162 E CB -1.255 28.395 29.700 -0.083 0.000 1.245 162 E HN 0.209 nan 8.360 nan 0.000 0.403 163 S N -0.445 115.245 115.700 -0.016 0.000 2.526 163 S HA 0.341 4.811 4.470 0.000 0.000 0.220 163 S C 0.976 175.624 174.600 0.080 0.000 1.159 163 S CA -0.496 57.730 58.200 0.043 0.000 1.196 163 S CB -0.036 63.187 63.200 0.038 0.000 1.225 163 S HN 0.346 nan 8.310 nan 0.000 0.432 164 I N 0.019 120.633 120.570 0.074 0.000 2.226 164 I HA -0.195 3.975 4.170 0.000 0.000 0.245 164 I C 1.892 178.041 176.117 0.053 0.000 1.100 164 I CA 1.671 62.985 61.300 0.023 0.000 1.374 164 I CB -0.308 37.662 38.000 -0.050 0.000 1.057 164 I HN 0.409 nan 8.210 nan 0.000 0.413 165 Y N 0.736 121.064 120.300 0.047 0.000 2.314 165 Y HA -0.167 4.383 4.550 0.000 0.000 0.293 165 Y C 2.929 178.834 175.900 0.008 0.000 1.129 165 Y CA 1.329 59.447 58.100 0.029 0.000 1.201 165 Y CB -0.470 38.015 38.460 0.042 0.000 0.999 165 Y HN 0.225 nan 8.280 nan 0.000 0.541 166 S N -1.464 114.338 115.700 0.169 0.000 2.436 166 S HA -0.201 4.269 4.470 0.000 0.000 0.228 166 S C 1.853 176.487 174.600 0.057 0.000 1.014 166 S CA 0.564 58.817 58.200 0.087 0.000 0.950 166 S CB -1.029 62.214 63.200 0.071 0.000 0.784 166 S HN 0.538 nan 8.310 nan 0.000 0.504 167 Y N 2.528 122.810 120.300 -0.030 0.000 2.181 167 Y HA -0.015 4.535 4.550 0.000 0.000 0.288 167 Y C 1.874 177.727 175.900 -0.078 0.000 1.146 167 Y CA 1.395 59.462 58.100 -0.056 0.000 1.164 167 Y CB -0.417 37.999 38.460 -0.073 0.000 0.982 167 Y HN 0.213 nan 8.280 nan 0.000 0.515 168 I N 0.137 120.670 120.570 -0.063 0.000 2.286 168 I HA -0.306 3.864 4.170 0.000 0.000 0.248 168 I C 2.585 178.582 176.117 -0.202 0.000 1.115 168 I CA 1.795 62.982 61.300 -0.188 0.000 1.392 168 I CB -0.406 37.433 38.000 -0.268 0.000 1.065 168 I HN 0.374 nan 8.210 nan 0.000 0.418 169 Q N 0.833 120.556 119.800 -0.128 0.000 2.061 169 Q HA -0.121 4.219 4.340 0.000 0.000 0.195 169 Q C 1.773 177.706 176.000 -0.111 0.000 0.967 169 Q CA 1.174 56.920 55.803 -0.094 0.000 0.829 169 Q CB 0.203 28.921 28.738 -0.034 0.000 0.900 169 Q HN 0.443 nan 8.270 nan 0.000 0.450 170 N N -0.094 118.537 118.700 -0.116 0.000 2.416 170 N HA -0.032 4.708 4.740 0.000 0.000 0.177 170 N C 1.116 176.527 175.510 -0.164 0.000 1.036 170 N CA 0.720 53.706 53.050 -0.107 0.000 0.901 170 N CB 0.281 38.730 38.487 -0.063 0.000 0.976 170 N HN 0.171 nan 8.380 nan 0.000 0.444 171 K N 0.157 120.377 120.400 -0.300 0.000 2.344 171 K HA 0.295 4.615 4.320 0.000 0.000 0.200 171 K C 1.791 178.176 176.600 -0.359 0.000 1.132 171 K CA 0.119 56.177 56.287 -0.381 0.000 0.935 171 K CB 0.317 32.426 32.500 -0.652 0.000 1.089 171 K HN 0.091 nan 8.250 nan 0.000 0.496 172 L N 0.203 121.181 121.223 -0.408 0.000 2.416 172 L HA 0.129 4.469 4.340 0.000 0.000 0.216 172 L C 1.031 177.810 176.870 -0.151 0.000 1.098 172 L CA 0.652 55.343 54.840 -0.248 0.000 0.840 172 L CB -0.192 41.733 42.059 -0.223 0.000 0.981 172 L HN 0.405 nan 8.230 nan 0.000 0.462 173 G N 1.152 109.863 108.800 -0.148 0.000 2.160 173 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 173 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 173 G C 0.119 174.973 174.900 -0.078 0.000 1.008 173 G CA 0.008 45.051 45.100 -0.095 0.000 0.724 173 G HN 0.225 nan 8.290 nan 0.000 0.514 174 L N -0.279 120.883 121.223 -0.102 0.000 2.334 174 L HA 0.471 4.811 4.340 0.000 0.000 0.277 174 L C 0.837 177.654 176.870 -0.089 0.000 1.075 174 L CA -0.710 54.076 54.840 -0.090 0.000 0.804 174 L CB 1.446 43.434 42.059 -0.119 0.000 1.174 174 L HN 0.088 nan 8.230 nan 0.000 0.438 175 K N 2.423 122.796 120.400 -0.045 0.000 2.267 175 K HA 0.325 4.645 4.320 0.000 0.000 0.282 175 K C -0.834 175.769 176.600 0.005 0.000 1.078 175 K CA -0.591 55.687 56.287 -0.015 0.000 0.903 175 K CB 1.040 33.549 32.500 0.015 0.000 1.111 175 K HN 0.330 nan 8.250 nan 0.000 0.475 176 V N 4.238 124.151 119.914 -0.001 0.000 2.585 176 V HA 0.054 4.174 4.120 0.000 0.000 0.296 176 V C 1.173 177.378 176.094 0.187 0.000 1.035 176 V CA 0.510 62.876 62.300 0.111 0.000 1.084 176 V CB 0.989 32.915 31.823 0.171 0.000 0.953 176 V HN 1.064 nan 8.190 nan 0.000 0.483 177 G N 3.998 112.959 108.800 0.268 0.000 3.198 177 G HA2 0.391 4.351 3.960 0.000 0.000 0.203 177 G HA3 0.391 4.351 3.960 0.000 0.000 0.203 177 G C 0.337 175.374 174.900 0.228 0.000 1.950 177 G CA 0.509 45.738 45.100 0.214 0.000 0.798 177 G HN 0.758 nan 8.290 nan 0.000 0.720 178 T N -1.287 113.411 114.554 0.240 0.000 2.928 178 T HA 0.654 5.004 4.350 0.000 0.000 0.284 178 T C -0.375 174.508 174.700 0.306 0.000 1.008 178 T CA -0.377 61.852 62.100 0.215 0.000 1.057 178 T CB 1.699 70.640 68.868 0.122 0.000 1.018 178 T HN 0.254 nan 8.240 nan 0.000 0.493 179 S N 0.648 116.492 115.700 0.241 0.000 2.532 179 S HA 0.641 5.111 4.470 0.000 0.000 0.301 179 S C -0.728 174.001 174.600 0.215 0.000 1.083 179 S CA -0.827 57.516 58.200 0.239 0.000 1.025 179 S CB 1.686 65.004 63.200 0.196 0.000 1.056 179 S HN 0.711 nan 8.310 nan 0.000 0.494 180 V N 3.014 123.065 119.914 0.228 0.000 2.304 180 V HA 0.350 4.470 4.120 0.000 0.000 0.278 180 V C -0.531 175.666 176.094 0.171 0.000 1.018 180 V CA -0.605 61.810 62.300 0.192 0.000 0.814 180 V CB 1.112 33.063 31.823 0.214 0.000 1.021 180 V HN 0.691 nan 8.190 nan 0.000 0.440 181 V N 6.230 126.242 119.914 0.164 0.000 2.439 181 V HA 0.542 4.662 4.120 0.000 0.000 0.282 181 V C 0.289 176.445 176.094 0.103 0.000 1.039 181 V CA -0.576 61.823 62.300 0.164 0.000 0.913 181 V CB 1.507 33.472 31.823 0.238 0.000 0.983 181 V HN 0.775 nan 8.190 nan 0.000 0.460 182 R N 2.976 123.516 120.500 0.067 0.000 2.670 182 R HA 0.795 5.135 4.340 0.000 0.000 0.289 182 R C -1.524 174.736 176.300 -0.068 0.000 0.965 182 R CA -0.762 55.340 56.100 0.004 0.000 0.899 182 R CB 2.488 32.804 30.300 0.028 0.000 1.173 182 R HN 0.505 nan 8.270 nan 0.000 0.456 183 V N 2.130 121.960 119.914 -0.141 0.000 2.555 183 V HA 0.532 4.652 4.120 0.000 0.000 0.302 183 V C -0.258 175.773 176.094 -0.106 0.000 1.038 183 V CA -0.730 61.461 62.300 -0.181 0.000 0.887 183 V CB 1.844 33.458 31.823 -0.348 0.000 0.991 183 V HN 0.688 nan 8.190 nan 0.000 0.434 184 K N 1.606 121.949 120.400 -0.095 0.000 2.568 184 K HA 0.677 4.997 4.320 0.000 0.000 0.273 184 K C -0.593 175.965 176.600 -0.069 0.000 0.951 184 K CA -0.520 55.724 56.287 -0.073 0.000 0.854 184 K CB 2.374 34.831 32.500 -0.072 0.000 1.424 184 K HN 0.924 nan 8.250 nan 0.000 0.427 185 G N 2.749 111.522 108.800 -0.044 0.000 2.417 185 G HA2 0.617 4.577 3.960 0.000 0.000 0.320 185 G HA3 0.617 4.577 3.960 0.000 0.000 0.320 185 G C -0.875 174.027 174.900 0.004 0.000 1.204 185 G CA -0.568 44.534 45.100 0.003 0.000 0.923 185 G HN 0.506 nan 8.290 nan 0.000 0.466 186 I N -1.051 119.542 120.570 0.038 0.000 2.934 186 I HA 0.725 4.895 4.170 0.000 0.000 0.306 186 I C -0.482 175.675 176.117 0.066 0.000 1.110 186 I CA -1.611 59.697 61.300 0.013 0.000 1.019 186 I CB 1.930 39.901 38.000 -0.048 0.000 1.227 186 I HN 0.156 nan 8.210 nan 0.000 0.434 187 R N 2.855 123.381 120.500 0.045 0.000 2.349 187 R HA 0.514 4.854 4.340 0.000 0.000 0.299 187 R C -2.468 173.864 176.300 0.053 0.000 1.027 187 R CA -1.836 54.302 56.100 0.064 0.000 0.958 187 R CB 0.413 30.741 30.300 0.048 0.000 1.047 187 R HN 0.545 nan 8.270 nan 0.000 0.468 188 P HA 0.036 nan 4.420 nan 0.000 0.275 188 P C -0.668 176.677 177.300 0.075 0.000 1.228 188 P CA -0.316 62.826 63.100 0.069 0.000 0.786 188 P CB 0.648 32.385 31.700 0.061 0.000 0.927 189 D N 0.963 121.424 120.400 0.101 0.000 2.506 189 D HA 0.069 4.709 4.640 0.000 0.000 0.272 189 D C 0.606 176.969 176.300 0.106 0.000 1.214 189 D CA -0.287 53.776 54.000 0.105 0.000 1.067 189 D CB -0.110 40.772 40.800 0.136 0.000 1.117 189 D HN 0.091 nan 8.370 nan 0.000 0.578 190 D N -0.359 120.100 120.400 0.099 0.000 2.106 190 D HA -0.179 4.461 4.640 0.000 0.000 0.191 190 D C 1.784 178.150 176.300 0.109 0.000 0.997 190 D CA 1.652 55.702 54.000 0.084 0.000 0.834 190 D CB -0.128 40.716 40.800 0.074 0.000 0.956 190 D HN 0.452 nan 8.370 nan 0.000 0.448 191 K N 0.372 120.872 120.400 0.167 0.000 2.044 191 K HA -0.183 4.137 4.320 0.000 0.000 0.210 191 K C 2.192 178.970 176.600 0.296 0.000 1.049 191 K CA 1.410 57.859 56.287 0.271 0.000 0.927 191 K CB -0.104 32.547 32.500 0.251 0.000 0.713 191 K HN 0.243 nan 8.250 nan 0.000 0.443 192 E N 0.529 120.853 120.200 0.207 0.000 2.047 192 E HA -0.154 4.196 4.350 0.000 0.000 0.191 192 E C 1.956 178.632 176.600 0.126 0.000 0.987 192 E CA 1.100 57.602 56.400 0.170 0.000 0.799 192 E CB 0.086 29.873 29.700 0.145 0.000 0.752 192 E HN 0.205 nan 8.360 nan 0.000 0.449 193 K N 0.751 121.206 120.400 0.091 0.000 2.020 193 K HA -0.253 4.067 4.320 0.000 0.000 0.212 193 K C 2.358 178.971 176.600 0.022 0.000 1.050 193 K CA 1.547 57.864 56.287 0.050 0.000 0.929 193 K CB -0.168 32.354 32.500 0.037 0.000 0.714 193 K HN 0.119 nan 8.250 nan 0.000 0.443 194 Q N -0.008 119.788 119.800 -0.007 0.000 2.046 194 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 194 Q C 0.366 176.256 176.000 -0.183 0.000 0.975 194 Q CA 1.153 56.872 55.803 -0.140 0.000 0.836 194 Q CB 0.098 28.675 28.738 -0.268 0.000 0.896 194 Q HN 0.035 nan 8.270 nan 0.000 0.428 198 L N 0.230 121.462 121.223 0.015 0.000 2.333 198 L HA 0.727 5.067 4.340 0.000 0.000 0.263 198 L C 0.393 177.275 176.870 0.020 0.000 1.014 198 L CA -0.408 54.442 54.840 0.016 0.000 0.820 198 L CB 1.882 43.953 42.059 0.021 0.000 1.352 198 L HN 0.209 nan 8.230 nan 0.000 0.421 199 T N -0.949 113.620 114.554 0.025 0.000 2.949 199 T HA 0.322 4.672 4.350 0.000 0.000 0.287 199 T C 0.926 175.650 174.700 0.040 0.000 1.034 199 T CA -0.646 61.471 62.100 0.029 0.000 1.018 199 T CB 0.846 69.731 68.868 0.029 0.000 1.135 199 T HN 0.404 nan 8.240 nan 0.000 0.532 200 N N 0.830 119.553 118.700 0.038 0.000 2.513 200 N HA -0.115 4.625 4.740 0.000 0.000 0.187 200 N C 1.645 177.188 175.510 0.054 0.000 1.056 200 N CA 0.796 53.872 53.050 0.043 0.000 0.907 200 N CB -0.092 38.414 38.487 0.032 0.000 0.954 200 N HN 0.467 nan 8.380 nan 0.000 0.445 201 Q N 0.442 120.276 119.800 0.057 0.000 2.212 201 Q HA 0.062 4.402 4.340 0.000 0.000 0.199 201 Q C 0.292 176.366 176.000 0.122 0.000 0.950 201 Q CA 0.570 56.417 55.803 0.072 0.000 0.863 201 Q CB -0.152 28.621 28.738 0.057 0.000 0.944 201 Q HN 0.387 nan 8.270 nan 0.000 0.465 202 D N 0.877 121.342 120.400 0.108 0.000 2.393 202 D HA 0.307 4.947 4.640 0.000 0.000 0.246 202 D C 0.106 176.542 176.300 0.227 0.000 1.275 202 D CA 0.102 54.178 54.000 0.127 0.000 0.979 202 D CB 0.507 41.319 40.800 0.020 0.000 1.101 202 D HN -0.026 nan 8.370 nan 0.000 0.505 203 F N -1.971 117.981 119.950 0.003 0.000 2.645 203 F HA 0.627 5.154 4.527 0.000 0.000 0.310 203 F C -1.677 174.113 175.800 -0.017 0.000 1.102 203 F CA -1.036 56.958 58.000 -0.010 0.000 0.952 203 F CB 0.865 39.854 39.000 -0.019 0.000 1.326 203 F HN 0.097 nan 8.300 nan 0.000 0.456 207 V N 3.916 123.929 119.914 0.164 0.000 2.333 207 V HA 0.353 4.473 4.120 0.000 0.000 0.274 207 V C 0.116 176.321 176.094 0.185 0.000 1.028 207 V CA -0.442 61.964 62.300 0.175 0.000 0.851 207 V CB 1.332 33.363 31.823 0.348 0.000 1.000 207 V HN 0.683 nan 8.190 nan 0.000 0.456 208 E N 3.423 123.703 120.200 0.133 0.000 2.231 208 E HA 0.490 4.840 4.350 0.000 0.000 0.277 208 E C -0.678 176.021 176.600 0.164 0.000 0.999 208 E CA -0.445 56.052 56.400 0.161 0.000 0.827 208 E CB 2.030 31.834 29.700 0.172 0.000 1.101 208 E HN 0.680 nan 8.360 nan 0.000 0.393 209 Q N 2.069 121.957 119.800 0.146 0.000 2.356 209 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 209 Q C -1.796 174.299 176.000 0.159 0.000 1.058 209 Q CA -0.731 55.159 55.803 0.146 0.000 0.802 209 Q CB 2.018 30.831 28.738 0.126 0.000 1.303 209 Q HN 0.287 nan 8.270 nan 0.000 0.444 210 V N 2.424 122.418 119.914 0.133 0.000 2.407 210 V HA 0.771 4.891 4.120 0.000 0.000 0.291 210 V C -0.797 175.212 176.094 -0.142 0.000 1.018 210 V CA -0.555 61.753 62.300 0.012 0.000 0.842 210 V CB 1.380 33.233 31.823 0.050 0.000 0.996 210 V HN 0.829 nan 8.190 nan 0.000 0.426 211 A N 5.069 127.639 122.820 -0.416 0.000 2.318 211 A HA 0.902 5.222 4.320 0.000 0.000 0.324 211 A C -1.424 175.791 177.584 -0.615 0.000 1.170 211 A CA -0.400 51.373 52.037 -0.439 0.000 0.810 211 A CB 0.824 19.476 19.000 -0.581 0.000 1.198 211 A HN 0.695 nan 8.150 nan 0.000 0.484 212 Y N 1.144 121.484 120.300 0.066 0.000 2.487 212 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 212 Y C 0.322 176.473 175.900 0.418 0.000 1.076 212 Y CA -0.772 57.457 58.100 0.216 0.000 1.115 212 Y CB 1.335 39.876 38.460 0.135 0.000 1.235 212 Y HN 0.567 nan 8.280 nan 0.000 0.468 213 L N 0.966 122.508 121.223 0.531 0.000 2.456 213 L HA 0.220 4.560 4.340 0.000 0.000 0.257 213 L C 1.432 178.447 176.870 0.241 0.000 1.162 213 L CA -0.307 54.720 54.840 0.312 0.000 0.808 213 L CB 0.722 42.896 42.059 0.192 0.000 1.136 213 L HN 0.862 nan 8.230 nan 0.000 0.466 214 T N -3.591 111.055 114.554 0.154 0.000 3.077 214 T HA -0.128 4.222 4.350 0.000 0.000 0.269 214 T C 0.871 175.626 174.700 0.091 0.000 1.146 214 T CA 0.914 63.081 62.100 0.112 0.000 1.091 214 T CB -0.487 68.427 68.868 0.076 0.000 0.892 214 T HN 0.768 nan 8.240 nan 0.000 0.533 215 D N 0.225 120.687 120.400 0.104 0.000 2.349 215 D HA 0.251 4.891 4.640 0.000 0.000 0.214 215 D C 1.656 178.016 176.300 0.099 0.000 1.063 215 D CA 0.453 54.503 54.000 0.084 0.000 0.847 215 D CB -0.504 40.340 40.800 0.073 0.000 0.933 215 D HN 0.517 nan 8.370 nan 0.000 0.513 216 G N 0.523 109.408 108.800 0.142 0.000 2.234 216 G HA2 -0.305 3.655 3.960 0.000 0.000 0.235 216 G HA3 -0.305 3.655 3.960 0.000 0.000 0.235 216 G C 0.396 175.468 174.900 0.287 0.000 0.997 216 G CA -0.144 45.055 45.100 0.163 0.000 0.623 216 G HN 0.427 nan 8.290 nan 0.000 0.514 217 R N 1.347 121.988 120.500 0.235 0.000 2.570 217 R HA 0.390 4.730 4.340 0.000 0.000 0.277 217 R C -0.071 176.381 176.300 0.253 0.000 1.039 217 R CA 0.746 56.977 56.100 0.219 0.000 1.065 217 R CB 0.270 30.670 30.300 0.167 0.000 0.964 217 R HN 0.204 nan 8.270 nan 0.000 0.428 218 T N 4.684 119.312 114.554 0.122 0.000 2.749 218 T HA 0.138 4.488 4.350 0.000 0.000 0.295 218 T C 0.668 175.373 174.700 0.009 0.000 0.936 218 T CA -0.336 61.687 62.100 -0.129 0.000 1.060 218 T CB 0.307 69.032 68.868 -0.239 0.000 0.904 218 T HN 0.573 nan 8.240 nan 0.000 0.500 219 F N 0.820 120.737 119.950 -0.055 0.000 2.720 219 F HA 0.547 5.074 4.527 0.000 0.000 0.301 219 F C 0.455 176.269 175.800 0.022 0.000 1.103 219 F CA -0.648 57.355 58.000 0.005 0.000 1.291 219 F CB 0.585 39.588 39.000 0.005 0.000 1.086 219 F HN 0.485 nan 8.300 nan 0.000 0.592 220 E N 0.141 120.009 120.200 -0.553 0.000 2.335 220 E HA 0.254 4.604 4.350 0.000 0.000 0.280 220 E C -2.271 174.265 176.600 -0.106 0.000 0.918 220 E CA -0.862 55.361 56.400 -0.295 0.000 0.765 220 E CB 2.033 31.462 29.700 -0.451 0.000 1.218 220 E HN 0.161 nan 8.360 nan 0.000 0.425 221 Y N 3.251 123.549 120.300 -0.004 0.000 2.338 221 Y HA 0.575 5.125 4.550 0.000 0.000 0.333 221 Y C -1.372 174.691 175.900 0.271 0.000 0.968 221 Y CA -0.494 57.659 58.100 0.088 0.000 1.123 221 Y CB 1.504 40.008 38.460 0.073 0.000 1.165 221 Y HN 0.527 nan 8.280 nan 0.000 0.452 222 S N 5.207 120.705 115.700 -0.336 0.000 2.556 222 S HA 0.800 5.270 4.470 0.000 0.000 0.271 222 S C -1.835 172.616 174.600 -0.247 0.000 1.135 222 S CA -0.733 57.306 58.200 -0.268 0.000 0.858 222 S CB 1.952 65.102 63.200 -0.083 0.000 1.114 222 S HN 0.901 nan 8.310 nan 0.000 0.468 223 Y N -0.869 119.338 120.300 -0.155 0.000 2.479 223 Y HA 0.872 5.422 4.550 0.000 0.000 0.338 223 Y C -0.877 175.047 175.900 0.041 0.000 1.055 223 Y CA -1.351 56.706 58.100 -0.072 0.000 1.023 223 Y CB 1.028 39.414 38.460 -0.123 0.000 1.287 223 Y HN 1.014 nan 8.280 nan 0.000 0.447 224 A N 2.854 125.820 122.820 0.244 0.000 2.303 224 A HA 0.623 4.943 4.320 0.000 0.000 0.320 224 A C -1.355 176.283 177.584 0.089 0.000 1.192 224 A CA -0.709 51.395 52.037 0.111 0.000 0.821 224 A CB 0.447 19.456 19.000 0.015 0.000 1.188 224 A HN 0.708 nan 8.150 nan 0.000 0.492 225 D N 2.377 122.809 120.400 0.052 0.000 2.329 225 D HA 0.322 4.962 4.640 0.000 0.000 0.232 225 D C -0.331 175.903 176.300 -0.110 0.000 1.088 225 D CA 0.351 54.369 54.000 0.030 0.000 0.835 225 D CB 0.559 41.430 40.800 0.118 0.000 1.078 225 D HN 0.544 nan 8.370 nan 0.000 0.495 226 H N 1.411 120.453 119.070 -0.048 0.000 2.499 226 H HA 0.317 4.873 4.556 0.000 0.000 0.340 226 H C 0.499 175.769 175.328 -0.097 0.000 1.148 226 H CA -0.797 55.237 56.048 -0.023 0.000 1.215 226 H CB 1.920 31.712 29.762 0.050 0.000 1.529 226 H HN 0.163 nan 8.280 nan 0.000 0.510 227 L N 4.176 125.444 121.223 0.075 0.000 2.525 227 L HA -0.026 4.314 4.340 0.000 0.000 0.278 227 L C -1.020 175.836 176.870 -0.024 0.000 1.218 227 L CA -1.166 53.660 54.840 -0.023 0.000 0.878 227 L CB 0.409 42.473 42.059 0.009 0.000 1.127 227 L HN 0.497 nan 8.230 nan 0.000 0.492 228 P HA -0.075 nan 4.420 nan 0.000 0.224 228 P C 0.808 178.138 177.300 0.050 0.000 1.157 228 P CA 0.837 63.865 63.100 -0.120 0.000 0.799 228 P CB 0.323 31.759 31.700 -0.440 0.000 0.809 229 E N 0.368 120.574 120.200 0.009 0.000 2.110 229 E HA -0.108 4.242 4.350 0.000 0.000 0.193 229 E C 1.322 177.974 176.600 0.087 0.000 0.988 229 E CA 1.888 58.317 56.400 0.048 0.000 0.804 229 E CB -0.985 28.728 29.700 0.022 0.000 0.745 229 E HN 0.365 nan 8.360 nan 0.000 0.458 230 T N -1.854 112.770 114.554 0.116 0.000 3.248 230 T HA 0.229 4.579 4.350 0.000 0.000 0.271 230 T C -0.370 174.434 174.700 0.172 0.000 1.005 230 T CA -0.610 61.563 62.100 0.122 0.000 0.902 230 T CB -0.475 68.461 68.868 0.113 0.000 1.102 230 T HN 0.020 nan 8.240 nan 0.000 0.548 231 F N 2.557 122.523 119.950 0.025 0.000 2.391 231 F HA 0.556 5.083 4.527 0.000 0.000 0.359 231 F C -0.341 175.466 175.800 0.012 0.000 1.122 231 F CA -1.200 56.800 58.000 0.000 0.000 1.120 231 F CB 0.962 39.960 39.000 -0.004 0.000 1.142 231 F HN 0.126 nan 8.300 nan 0.000 0.483 232 E N 7.016 126.795 120.200 -0.702 0.000 2.141 232 E HA 0.217 4.568 4.350 0.000 0.000 0.259 232 E C -1.599 174.599 176.600 -0.669 0.000 0.883 232 E CA -0.449 55.637 56.400 -0.522 0.000 0.744 232 E CB 1.438 30.979 29.700 -0.266 0.000 1.150 232 E HN 0.543 nan 8.360 nan 0.000 0.420 233 F N 3.054 122.597 119.950 -0.678 0.000 2.552 233 F HA 0.271 4.798 4.527 0.000 0.000 0.369 233 F C -0.265 175.423 175.800 -0.186 0.000 1.112 233 F CA -0.452 57.291 58.000 -0.427 0.000 1.129 233 F CB 0.665 39.452 39.000 -0.355 0.000 1.360 233 F HN 0.279 nan 8.300 nan 0.000 0.473 234 E N 2.706 122.677 120.200 -0.381 0.000 2.242 234 E HA 0.524 4.874 4.350 0.000 0.000 0.275 234 E C -0.672 175.771 176.600 -0.261 0.000 1.002 234 E CA -0.634 55.636 56.400 -0.216 0.000 0.841 234 E CB 1.793 31.384 29.700 -0.181 0.000 1.109 234 E HN 0.393 nan 8.360 nan 0.000 0.394 235 T N 0.611 115.112 114.554 -0.088 0.000 2.900 235 T HA 0.345 4.695 4.350 0.000 0.000 0.295 235 T C -0.764 173.917 174.700 -0.032 0.000 1.044 235 T CA -0.680 61.386 62.100 -0.058 0.000 0.995 235 T CB 1.545 70.430 68.868 0.030 0.000 1.072 235 T HN 0.112 nan 8.240 nan 0.000 0.473 236 V N 3.531 123.425 119.914 -0.032 0.000 2.313 236 V HA 0.459 4.579 4.120 0.000 0.000 0.278 236 V C 0.007 176.098 176.094 -0.005 0.000 1.017 236 V CA -0.838 61.450 62.300 -0.019 0.000 0.823 236 V CB 0.357 32.163 31.823 -0.028 0.000 1.010 236 V HN 0.833 nan 8.190 nan 0.000 0.443 237 I N 3.175 123.747 120.570 0.005 0.000 2.577 237 I HA 0.828 4.999 4.170 0.000 0.000 0.300 237 I C 0.093 176.214 176.117 0.006 0.000 0.990 237 I CA 0.788 62.094 61.300 0.010 0.000 1.283 237 I CB 1.980 39.991 38.000 0.019 0.000 1.411 237 I HN 0.519 nan 8.210 nan 0.000 0.515 238 T N 0.000 114.558 114.554 0.007 0.000 3.816 238 T HA 0.000 4.350 4.350 0.000 0.000 0.228 238 T CA 0.000 62.103 62.100 0.005 0.000 1.349 238 T CB 0.000 68.870 68.868 0.003 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658