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 1qia_1_C DATA FIRST_RESID 89 DATA SEQUENCE IPKWRKTHLT YRIVNYTPDL PKDAVDSAVE KALKVWEEVT PLTFSRLYEG DATA SEQUENCE EADIMISFAV REHGDFYPFD GPGNVLAHAY APGPGINGDA HFDDDEQWTK DATA SEQUENCE DTTGTNLFLV AAHEIGHSLG LFHSANTEAL MYPLYHSLTD LTRFRLSQDD DATA SEQUENCE INGIQSLYGP PP 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 89 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.060 176.117 -0.095 0.000 1.063 89 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 89 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 90 P HA 0.287 nan 4.420 nan 0.000 0.218 90 P C 0.122 177.358 177.300 -0.106 0.000 1.140 90 P CA 1.360 64.427 63.100 -0.054 0.000 0.883 90 P CB 0.327 31.999 31.700 -0.047 0.000 0.828 91 K N -2.696 117.609 120.400 -0.159 0.000 2.658 91 K HA 0.335 4.636 4.320 -0.032 0.000 0.293 91 K C -1.708 174.821 176.600 -0.118 0.000 1.026 91 K CA -0.968 55.241 56.287 -0.130 0.000 0.871 91 K CB 0.135 32.545 32.500 -0.150 0.000 1.524 91 K HN -0.219 nan 8.250 nan 0.000 0.400 92 W N 1.269 122.680 121.300 0.185 0.000 2.261 92 W HA 0.370 5.013 4.660 -0.029 0.000 0.323 92 W C 1.212 177.816 176.519 0.142 0.000 1.243 92 W CA -0.625 56.805 57.345 0.141 0.000 1.210 92 W CB 0.820 30.354 29.460 0.124 0.000 1.149 92 W HN 0.402 nan 8.180 nan 0.000 0.562 93 R N 1.593 122.277 120.500 0.306 0.000 2.275 93 R HA 0.009 4.330 4.340 -0.032 0.000 0.199 93 R C 0.133 176.545 176.300 0.187 0.000 0.989 93 R CA 0.426 56.640 56.100 0.190 0.000 1.016 93 R CB -0.305 30.066 30.300 0.119 0.000 0.918 93 R HN 0.537 nan 8.270 nan 0.000 0.473 94 K N -0.488 120.041 120.400 0.216 0.000 2.203 94 K HA 0.288 4.589 4.320 -0.032 0.000 0.251 94 K C 0.444 177.084 176.600 0.065 0.000 0.944 94 K CA -0.498 55.860 56.287 0.118 0.000 0.829 94 K CB 1.515 34.061 32.500 0.077 0.000 1.125 94 K HN -0.218 nan 8.250 nan 0.000 0.430 95 T N -2.597 111.970 114.554 0.022 0.000 3.107 95 T HA -0.026 4.304 4.350 -0.032 0.000 0.249 95 T C 0.226 174.829 174.700 -0.162 0.000 1.096 95 T CA 0.142 62.204 62.100 -0.064 0.000 1.012 95 T CB -0.401 68.463 68.868 -0.007 0.000 0.977 95 T HN 0.705 nan 8.240 nan 0.000 0.527 96 H N 0.680 119.611 119.070 -0.231 0.000 2.708 96 H HA 0.585 5.122 4.556 -0.032 0.000 0.320 96 H C -1.405 173.737 175.328 -0.310 0.000 0.991 96 H CA -0.805 55.078 56.048 -0.275 0.000 1.243 96 H CB 0.728 30.397 29.762 -0.156 0.000 1.446 96 H HN 0.193 nan 8.280 nan 0.000 0.502 97 L N 3.834 124.538 121.223 -0.865 0.000 2.333 97 L HA 0.394 4.715 4.340 -0.032 0.000 0.269 97 L C 0.508 177.074 176.870 -0.507 0.000 1.010 97 L CA -1.007 53.416 54.840 -0.694 0.000 0.818 97 L CB 2.186 43.815 42.059 -0.717 0.000 1.306 97 L HN 0.603 nan 8.230 nan 0.000 0.430 98 T N -1.645 112.716 114.554 -0.320 0.000 2.902 98 T HA 0.668 4.998 4.350 -0.032 0.000 0.283 98 T C -0.777 173.922 174.700 -0.002 0.000 1.009 98 T CA -0.598 61.412 62.100 -0.151 0.000 1.051 98 T CB 1.418 70.194 68.868 -0.154 0.000 0.999 98 T HN 0.507 nan 8.240 nan 0.000 0.474 99 Y N -0.214 120.027 120.300 -0.097 0.000 2.576 99 Y HA 0.841 5.371 4.550 -0.033 0.000 0.346 99 Y C -0.635 175.193 175.900 -0.121 0.000 1.018 99 Y CA -1.614 56.431 58.100 -0.092 0.000 1.050 99 Y CB 1.825 40.231 38.460 -0.090 0.000 1.280 99 Y HN 1.005 nan 8.280 nan 0.000 0.474 100 R N 3.325 123.792 120.500 -0.055 0.000 2.535 100 R HA 0.568 4.889 4.340 -0.032 0.000 0.274 100 R C -2.151 174.131 176.300 -0.029 0.000 1.090 100 R CA -0.694 55.303 56.100 -0.171 0.000 0.930 100 R CB 1.606 31.816 30.300 -0.150 0.000 1.223 100 R HN 0.971 nan 8.270 nan 0.000 0.441 101 I N 5.833 126.361 120.570 -0.069 0.000 2.281 101 I HA 0.103 4.253 4.170 -0.032 0.000 0.293 101 I C 1.275 177.337 176.117 -0.091 0.000 1.085 101 I CA -0.434 60.801 61.300 -0.108 0.000 1.257 101 I CB 1.669 39.516 38.000 -0.256 0.000 1.430 101 I HN 0.542 nan 8.210 nan 0.000 0.489 102 V N 5.319 125.218 119.914 -0.026 0.000 2.358 102 V HA -0.156 3.944 4.120 -0.032 0.000 0.246 102 V C 0.603 176.735 176.094 0.063 0.000 1.047 102 V CA 1.429 63.748 62.300 0.032 0.000 1.035 102 V CB -1.058 30.798 31.823 0.055 0.000 0.658 102 V HN 0.980 nan 8.190 nan 0.000 0.452 103 N N -2.057 116.665 118.700 0.037 0.000 2.732 103 N HA 0.376 5.097 4.740 -0.032 0.000 0.259 103 N C -1.581 173.932 175.510 0.006 0.000 1.402 103 N CA -0.913 52.210 53.050 0.120 0.000 0.829 103 N CB 1.183 39.763 38.487 0.155 0.000 1.495 103 N HN 0.049 nan 8.380 nan 0.000 0.511 104 Y N -1.200 119.103 120.300 0.004 0.000 2.485 104 Y HA 0.578 5.109 4.550 -0.031 0.000 0.345 104 Y C 0.700 176.346 175.900 -0.423 0.000 0.998 104 Y CA -0.817 57.141 58.100 -0.236 0.000 1.059 104 Y CB 2.230 40.592 38.460 -0.164 0.000 1.234 104 Y HN 0.621 nan 8.280 nan 0.000 0.461 105 T N 4.138 118.246 114.554 -0.743 0.000 2.897 105 T HA 0.216 4.547 4.350 -0.032 0.000 0.294 105 T C -1.659 172.908 174.700 -0.221 0.000 1.004 105 T CA -1.913 59.855 62.100 -0.553 0.000 1.106 105 T CB 0.724 69.108 68.868 -0.806 0.000 0.949 105 T HN 0.515 nan 8.240 nan 0.000 0.520 106 P HA 0.133 nan 4.420 nan 0.000 0.245 106 P C 0.182 177.458 177.300 -0.040 0.000 1.212 106 P CA 0.232 63.299 63.100 -0.054 0.000 0.774 106 P CB 0.316 32.001 31.700 -0.025 0.000 0.999 107 D N 0.034 120.413 120.400 -0.035 0.000 2.183 107 D HA 0.036 4.657 4.640 -0.032 0.000 0.203 107 D C 0.993 177.292 176.300 -0.001 0.000 0.969 107 D CA 1.027 55.030 54.000 0.005 0.000 0.842 107 D CB 0.090 40.934 40.800 0.074 0.000 0.957 107 D HN 0.274 nan 8.370 nan 0.000 0.484 108 L N 0.165 121.372 121.223 -0.028 0.000 2.376 108 L HA 0.406 4.727 4.340 -0.032 0.000 0.258 108 L C -2.369 174.477 176.870 -0.040 0.000 1.013 108 L CA -2.120 52.708 54.840 -0.021 0.000 0.822 108 L CB 2.555 44.611 42.059 -0.006 0.000 1.388 108 L HN -0.233 nan 8.230 nan 0.000 0.413 109 P HA 0.049 nan 4.420 nan 0.000 0.274 109 P C 0.054 177.317 177.300 -0.061 0.000 1.231 109 P CA -0.411 62.656 63.100 -0.055 0.000 0.790 109 P CB 1.199 32.873 31.700 -0.044 0.000 0.951 110 K N 2.398 122.719 120.400 -0.132 0.000 2.071 110 K HA -0.244 4.056 4.320 -0.032 0.000 0.217 110 K C 1.321 177.900 176.600 -0.035 0.000 1.054 110 K CA 2.674 58.834 56.287 -0.212 0.000 0.937 110 K CB -0.739 31.520 32.500 -0.401 0.000 0.719 110 K HN 0.585 nan 8.250 nan 0.000 0.454 111 D N -0.125 120.253 120.400 -0.037 0.000 2.158 111 D HA -0.202 4.418 4.640 -0.032 0.000 0.197 111 D C 1.739 178.051 176.300 0.021 0.000 0.995 111 D CA 1.453 55.455 54.000 0.004 0.000 0.846 111 D CB -0.279 40.513 40.800 -0.013 0.000 0.941 111 D HN 0.346 nan 8.370 nan 0.000 0.456 112 A N 1.094 123.921 122.820 0.010 0.000 1.929 112 A HA -0.016 4.284 4.320 -0.032 0.000 0.216 112 A C 2.678 180.275 177.584 0.021 0.000 1.176 112 A CA 1.101 53.142 52.037 0.008 0.000 0.628 112 A CB -0.688 18.313 19.000 0.001 0.000 0.816 112 A HN 0.189 nan 8.150 nan 0.000 0.444 113 V N 0.605 120.551 119.914 0.052 0.000 2.295 113 V HA -0.243 3.858 4.120 -0.032 0.000 0.246 113 V C 2.215 178.352 176.094 0.071 0.000 1.049 113 V CA 2.317 64.650 62.300 0.056 0.000 1.024 113 V CB -0.876 31.033 31.823 0.143 0.000 0.648 113 V HN 0.466 nan 8.190 nan 0.000 0.447 114 D N 0.740 121.228 120.400 0.146 0.000 2.092 114 D HA -0.148 4.473 4.640 -0.032 0.000 0.193 114 D C 2.453 178.787 176.300 0.058 0.000 0.994 114 D CA 2.026 56.106 54.000 0.133 0.000 0.828 114 D CB -0.417 40.480 40.800 0.161 0.000 0.963 114 D HN 0.577 nan 8.370 nan 0.000 0.450 115 S N 0.417 116.134 115.700 0.028 0.000 2.402 115 S HA -0.059 4.392 4.470 -0.032 0.000 0.229 115 S C 2.124 176.694 174.600 -0.049 0.000 1.021 115 S CA 1.085 59.274 58.200 -0.018 0.000 0.974 115 S CB -0.365 62.813 63.200 -0.036 0.000 0.800 115 S HN 0.295 nan 8.310 nan 0.000 0.484 116 A N 1.768 124.572 122.820 -0.027 0.000 1.877 116 A HA 0.055 4.356 4.320 -0.032 0.000 0.216 116 A C 2.427 180.024 177.584 0.022 0.000 1.186 116 A CA 1.639 53.679 52.037 0.005 0.000 0.620 116 A CB -1.146 17.860 19.000 0.011 0.000 0.822 116 A HN 0.397 nan 8.150 nan 0.000 0.443 117 V N 0.218 120.106 119.914 -0.043 0.000 2.261 117 V HA -0.273 3.827 4.120 -0.032 0.000 0.246 117 V C 2.445 178.445 176.094 -0.156 0.000 1.047 117 V CA 2.349 64.587 62.300 -0.103 0.000 1.015 117 V CB -0.923 30.835 31.823 -0.108 0.000 0.642 117 V HN 0.656 nan 8.190 nan 0.000 0.446 118 E N -0.153 119.975 120.200 -0.119 0.000 2.130 118 E HA -0.298 4.033 4.350 -0.032 0.000 0.196 118 E C 2.274 178.802 176.600 -0.120 0.000 0.998 118 E CA 1.454 57.769 56.400 -0.141 0.000 0.806 118 E CB -0.189 29.498 29.700 -0.020 0.000 0.738 118 E HN 0.489 nan 8.360 nan 0.000 0.459 119 K N 0.621 120.972 120.400 -0.082 0.000 2.155 119 K HA -0.064 4.237 4.320 -0.032 0.000 0.203 119 K C 2.096 178.736 176.600 0.066 0.000 1.052 119 K CA 0.878 57.114 56.287 -0.083 0.000 0.948 119 K CB -0.014 32.318 32.500 -0.281 0.000 0.728 119 K HN 0.070 nan 8.250 nan 0.000 0.448 120 A N 1.168 124.061 122.820 0.123 0.000 1.972 120 A HA -0.090 4.211 4.320 -0.032 0.000 0.219 120 A C 2.005 179.561 177.584 -0.046 0.000 1.169 120 A CA 1.043 53.131 52.037 0.086 0.000 0.635 120 A CB -0.377 18.629 19.000 0.011 0.000 0.810 120 A HN 0.283 nan 8.150 nan 0.000 0.446 121 L N -1.222 119.887 121.223 -0.189 0.000 2.131 121 L HA -0.090 4.231 4.340 -0.032 0.000 0.206 121 L C 2.485 179.279 176.870 -0.126 0.000 1.087 121 L CA 1.410 56.029 54.840 -0.368 0.000 0.767 121 L CB -0.331 41.252 42.059 -0.794 0.000 0.917 121 L HN 0.223 nan 8.230 nan 0.000 0.441 122 K N 0.664 121.023 120.400 -0.067 0.000 2.103 122 K HA -0.159 4.142 4.320 -0.032 0.000 0.207 122 K C 1.968 178.585 176.600 0.028 0.000 1.048 122 K CA 1.810 58.106 56.287 0.015 0.000 0.930 122 K CB -0.559 31.939 32.500 -0.002 0.000 0.716 122 K HN 0.294 nan 8.250 nan 0.000 0.444 123 V N -1.996 117.892 119.914 -0.043 0.000 2.392 123 V HA -0.202 3.898 4.120 -0.032 0.000 0.249 123 V C 1.810 177.799 176.094 -0.174 0.000 1.059 123 V CA 1.840 64.053 62.300 -0.145 0.000 1.051 123 V CB -1.096 30.551 31.823 -0.292 0.000 0.658 123 V HN 0.390 nan 8.190 nan 0.000 0.455 124 W N 0.329 121.684 121.300 0.093 0.000 2.494 124 W HA 0.158 4.799 4.660 -0.031 0.000 0.286 124 W C 2.648 179.251 176.519 0.139 0.000 1.218 124 W CA 0.627 58.037 57.345 0.109 0.000 1.313 124 W CB -0.116 29.402 29.460 0.096 0.000 1.105 124 W HN 0.181 nan 8.180 nan 0.000 0.561 125 E N 1.025 121.448 120.200 0.372 0.000 2.085 125 E HA -0.242 4.088 4.350 -0.032 0.000 0.194 125 E C 1.647 178.356 176.600 0.183 0.000 0.994 125 E CA 1.555 58.128 56.400 0.287 0.000 0.801 125 E CB -0.297 29.560 29.700 0.261 0.000 0.743 125 E HN 0.463 nan 8.360 nan 0.000 0.453 126 E N 0.120 120.407 120.200 0.145 0.000 2.267 126 E HA -0.153 4.178 4.350 -0.032 0.000 0.197 126 E C 1.695 178.358 176.600 0.105 0.000 0.998 126 E CA 1.295 57.755 56.400 0.101 0.000 0.830 126 E CB 0.111 29.850 29.700 0.065 0.000 0.751 126 E HN 0.228 nan 8.360 nan 0.000 0.491 127 V N -2.498 117.505 119.914 0.148 0.000 3.253 127 V HA 0.243 4.344 4.120 -0.032 0.000 0.320 127 V C 0.227 176.422 176.094 0.169 0.000 1.442 127 V CA 0.096 62.485 62.300 0.149 0.000 1.097 127 V CB 0.069 31.989 31.823 0.160 0.000 1.008 127 V HN 0.113 nan 8.190 nan 0.000 0.463 128 T N -3.553 111.100 114.554 0.164 0.000 2.778 128 T HA 0.646 4.976 4.350 -0.032 0.000 0.293 128 T C -2.999 171.759 174.700 0.097 0.000 1.144 128 T CA -1.242 60.948 62.100 0.149 0.000 1.010 128 T CB 1.655 70.621 68.868 0.163 0.000 1.325 128 T HN -0.021 nan 8.240 nan 0.000 0.515 129 P HA 0.394 nan 4.420 nan 0.000 0.261 129 P C -0.279 177.006 177.300 -0.025 0.000 1.352 129 P CA -0.266 62.858 63.100 0.040 0.000 0.891 129 P CB -0.114 31.620 31.700 0.057 0.000 1.383 130 L N 0.425 121.596 121.223 -0.087 0.000 2.380 130 L HA 0.301 4.622 4.340 -0.032 0.000 0.273 130 L C 0.836 177.529 176.870 -0.296 0.000 1.138 130 L CA 0.213 54.880 54.840 -0.288 0.000 0.832 130 L CB 0.532 42.326 42.059 -0.443 0.000 1.124 130 L HN 0.029 nan 8.230 nan 0.000 0.454 131 T N -0.714 113.591 114.554 -0.414 0.000 2.893 131 T HA 0.687 5.018 4.350 -0.032 0.000 0.291 131 T C -0.724 173.686 174.700 -0.484 0.000 1.028 131 T CA -0.677 61.291 62.100 -0.219 0.000 0.995 131 T CB 1.379 70.272 68.868 0.042 0.000 1.051 131 T HN 0.141 nan 8.240 nan 0.000 0.470 132 F N 0.698 120.662 119.950 0.023 0.000 2.532 132 F HA 0.719 5.226 4.527 -0.033 0.000 0.321 132 F C 0.499 176.364 175.800 0.108 0.000 1.089 132 F CA -0.731 57.258 58.000 -0.019 0.000 0.926 132 F CB 2.676 41.676 39.000 0.000 0.000 1.168 132 F HN 0.627 nan 8.300 nan 0.000 0.459 133 S N 1.569 117.396 115.700 0.210 0.000 2.526 133 S HA 0.565 5.016 4.470 -0.032 0.000 0.293 133 S C -0.858 173.687 174.600 -0.091 0.000 1.092 133 S CA -0.856 57.439 58.200 0.158 0.000 0.980 133 S CB 2.175 65.507 63.200 0.219 0.000 1.048 133 S HN 0.615 nan 8.310 nan 0.000 0.483 134 R N 2.357 122.677 120.500 -0.301 0.000 2.368 134 R HA 0.626 4.946 4.340 -0.032 0.000 0.302 134 R C -1.215 174.726 176.300 -0.599 0.000 1.002 134 R CA -0.396 55.200 56.100 -0.840 0.000 0.929 134 R CB 0.396 30.182 30.300 -0.857 0.000 1.073 134 R HN 0.588 nan 8.270 nan 0.000 0.464 135 L N 4.001 124.824 121.223 -0.667 0.000 2.319 135 L HA 0.394 4.714 4.340 -0.032 0.000 0.267 135 L C -0.376 176.131 176.870 -0.605 0.000 1.011 135 L CA -0.729 53.858 54.840 -0.422 0.000 0.818 135 L CB 1.780 43.715 42.059 -0.208 0.000 1.316 135 L HN 0.809 nan 8.230 nan 0.000 0.432 136 Y N -0.997 119.267 120.300 -0.061 0.000 2.589 136 Y HA 0.172 4.703 4.550 -0.032 0.000 0.271 136 Y C 1.388 177.285 175.900 -0.004 0.000 1.107 136 Y CA -0.118 57.968 58.100 -0.025 0.000 1.273 136 Y CB 0.833 39.287 38.460 -0.010 0.000 1.266 136 Y HN 0.539 nan 8.280 nan 0.000 0.504 137 E N -0.254 120.023 120.200 0.130 0.000 2.641 137 E HA 0.233 4.563 4.350 -0.032 0.000 0.224 137 E C 0.684 177.309 176.600 0.043 0.000 0.951 137 E CA -0.140 56.309 56.400 0.081 0.000 1.102 137 E CB 0.920 30.668 29.700 0.080 0.000 1.091 137 E HN 0.277 nan 8.360 nan 0.000 0.507 138 G N 0.872 109.686 108.800 0.022 0.000 2.511 138 G HA2 0.227 4.168 3.960 -0.032 0.000 0.316 138 G HA3 0.227 4.168 3.960 -0.032 0.000 0.316 138 G C -0.203 174.696 174.900 -0.001 0.000 1.210 138 G CA -0.497 44.609 45.100 0.010 0.000 0.969 138 G HN -0.092 nan 8.290 nan 0.000 0.492 139 E N 0.453 120.655 120.200 0.004 0.000 2.003 139 E HA 0.397 4.727 4.350 -0.032 0.000 0.279 139 E C 0.551 177.148 176.600 -0.005 0.000 1.132 139 E CA -0.189 56.215 56.400 0.007 0.000 0.888 139 E CB 0.998 30.707 29.700 0.014 0.000 1.056 139 E HN 0.530 nan 8.360 nan 0.000 0.399 140 A N 3.115 125.924 122.820 -0.018 0.000 2.259 140 A HA 0.150 4.451 4.320 -0.032 0.000 0.278 140 A C 0.887 178.460 177.584 -0.018 0.000 1.107 140 A CA -0.455 51.557 52.037 -0.041 0.000 0.828 140 A CB 0.487 19.445 19.000 -0.070 0.000 1.111 140 A HN 0.395 nan 8.150 nan 0.000 0.498 141 D N -0.365 119.991 120.400 -0.074 0.000 2.097 141 D HA -0.033 4.588 4.640 -0.032 0.000 0.197 141 D C 0.250 176.568 176.300 0.029 0.000 0.984 141 D CA 1.609 55.550 54.000 -0.099 0.000 0.826 141 D CB -0.086 40.413 40.800 -0.501 0.000 0.973 141 D HN 0.466 nan 8.370 nan 0.000 0.460 142 I N 1.824 122.405 120.570 0.019 0.000 2.359 142 I HA 0.125 4.275 4.170 -0.032 0.000 0.284 142 I C -0.215 175.962 176.117 0.099 0.000 1.018 142 I CA -0.392 60.966 61.300 0.096 0.000 1.173 142 I CB 1.246 39.298 38.000 0.087 0.000 1.326 142 I HN -0.290 nan 8.210 nan 0.000 0.462 143 M N 7.152 126.813 119.600 0.103 0.000 2.144 143 M HA 0.486 4.946 4.480 -0.032 0.000 0.356 143 M C -0.393 175.987 176.300 0.134 0.000 1.217 143 M CA -0.229 55.132 55.300 0.102 0.000 1.087 143 M CB 1.238 33.903 32.600 0.108 0.000 1.609 143 M HN 0.405 nan 8.290 nan 0.000 0.467 144 I N 2.827 123.463 120.570 0.110 0.000 2.404 144 I HA 0.467 4.618 4.170 -0.032 0.000 0.293 144 I C 0.107 176.262 176.117 0.063 0.000 0.992 144 I CA -0.269 61.098 61.300 0.112 0.000 1.149 144 I CB 1.788 39.827 38.000 0.065 0.000 1.315 144 I HN 0.771 nan 8.210 nan 0.000 0.446 145 S N 4.730 120.472 115.700 0.069 0.000 2.638 145 S HA 0.713 5.163 4.470 -0.032 0.000 0.274 145 S C -1.136 173.353 174.600 -0.184 0.000 1.157 145 S CA -0.832 57.376 58.200 0.013 0.000 0.826 145 S CB 1.790 65.025 63.200 0.059 0.000 1.139 145 S HN 0.262 nan 8.310 nan 0.000 0.474 146 F N 0.562 120.532 119.950 0.032 0.000 2.508 146 F HA 0.923 5.431 4.527 -0.031 0.000 0.325 146 F C 0.614 176.427 175.800 0.021 0.000 1.090 146 F CA -0.007 58.014 58.000 0.035 0.000 0.945 146 F CB 2.085 41.070 39.000 -0.025 0.000 1.156 146 F HN 1.145 nan 8.300 nan 0.000 0.463 147 A N 1.031 123.940 122.820 0.149 0.000 2.564 147 A HA 0.872 5.172 4.320 -0.032 0.000 0.291 147 A C -1.633 176.031 177.584 0.133 0.000 1.102 147 A CA -0.629 51.459 52.037 0.086 0.000 0.660 147 A CB 1.435 20.372 19.000 -0.105 0.000 1.283 147 A HN 1.151 nan 8.150 nan 0.000 0.430 148 V N -2.107 117.919 119.914 0.186 0.000 3.007 148 V HA 0.890 4.991 4.120 -0.032 0.000 0.311 148 V C 0.523 176.826 176.094 0.348 0.000 1.120 148 V CA -0.846 61.602 62.300 0.246 0.000 0.980 148 V CB 1.472 33.388 31.823 0.155 0.000 1.033 148 V HN 1.456 nan 8.190 nan 0.000 0.429 149 R N 0.662 121.389 120.500 0.378 0.000 3.657 149 R HA -0.259 4.062 4.340 -0.032 0.000 0.533 149 R C 0.540 177.071 176.300 0.385 0.000 0.241 149 R CA 1.777 58.075 56.100 0.330 0.000 1.659 149 R CB -1.473 28.947 30.300 0.201 0.000 0.920 149 R HN 1.284 nan 8.270 nan 0.000 0.599 150 E N 3.919 124.250 120.200 0.218 0.000 2.257 150 E HA 0.051 4.382 4.350 -0.032 0.000 0.278 150 E C 0.339 177.023 176.600 0.140 0.000 1.049 150 E CA 0.236 56.696 56.400 0.098 0.000 0.876 150 E CB 0.204 29.932 29.700 0.046 0.000 1.035 150 E HN 0.542 nan 8.360 nan 0.000 0.419 151 H N 3.414 122.511 119.070 0.045 0.000 2.637 151 H HA 0.353 4.892 4.556 -0.029 0.000 0.245 151 H C 0.706 176.037 175.328 0.004 0.000 1.190 151 H CA -0.264 55.803 56.048 0.031 0.000 0.934 151 H CB 0.157 29.941 29.762 0.037 0.000 1.950 151 H HN 0.712 nan 8.280 nan 0.000 0.614 152 G N 1.453 110.188 108.800 -0.109 0.000 2.159 152 G HA2 -0.259 3.682 3.960 -0.032 0.000 0.227 152 G HA3 -0.259 3.682 3.960 -0.032 0.000 0.227 152 G C -0.396 174.441 174.900 -0.105 0.000 0.986 152 G CA 0.283 45.342 45.100 -0.069 0.000 0.651 152 G HN 0.767 nan 8.290 nan 0.000 0.523 153 D N -1.802 118.478 120.400 -0.201 0.000 2.867 153 D HA 0.651 5.271 4.640 -0.032 0.000 0.308 153 D C 0.747 177.001 176.300 -0.077 0.000 1.202 153 D CA -1.088 52.810 54.000 -0.171 0.000 1.035 153 D CB -0.302 40.383 40.800 -0.191 0.000 1.427 153 D HN -0.156 nan 8.370 nan 0.000 0.570 154 F N -1.128 118.501 119.950 -0.536 0.000 2.407 154 F HA 0.135 4.661 4.527 -0.001 0.000 0.299 154 F C 0.237 175.605 175.800 -0.720 0.000 1.097 154 F CA 0.161 57.729 58.000 -0.720 0.000 1.422 154 F CB -0.718 37.674 39.000 -1.013 0.000 1.067 154 F HN 0.210 nan 8.300 nan 0.000 0.539 155 Y N 0.224 120.522 120.300 -0.005 0.000 2.919 155 Y HA 0.471 4.994 4.550 -0.044 0.000 0.341 155 Y C -2.487 173.360 175.900 -0.089 0.000 1.045 155 Y CA -4.330 53.722 58.100 -0.081 0.000 1.218 155 Y CB -0.507 37.816 38.460 -0.228 0.000 1.137 155 Y HN -0.172 nan 8.280 nan 0.000 0.577 156 P HA -0.021 nan 4.420 nan 0.000 0.267 156 P C -0.228 177.201 177.300 0.215 0.000 1.200 156 P CA 0.195 63.337 63.100 0.068 0.000 0.772 156 P CB 0.586 32.334 31.700 0.079 0.000 0.855 157 F N 1.764 121.948 119.950 0.389 0.000 2.403 157 F HA 0.114 4.625 4.527 -0.027 0.000 0.320 157 F C 1.560 177.456 175.800 0.159 0.000 1.176 157 F CA 0.029 58.179 58.000 0.250 0.000 1.206 157 F CB 0.180 39.280 39.000 0.165 0.000 1.235 157 F HN 0.351 nan 8.300 nan 0.000 0.565 158 D N -0.584 120.028 120.400 0.353 0.000 2.525 158 D HA 0.373 4.993 4.640 -0.032 0.000 0.229 158 D C 0.756 177.126 176.300 0.117 0.000 1.202 158 D CA 0.197 54.312 54.000 0.193 0.000 0.828 158 D CB -0.153 40.740 40.800 0.155 0.000 1.008 158 D HN 0.752 nan 8.370 nan 0.000 0.493 159 G N 1.332 110.197 108.800 0.109 0.000 2.741 159 G HA2 -0.183 3.758 3.960 -0.032 0.000 0.222 159 G HA3 -0.183 3.758 3.960 -0.032 0.000 0.222 159 G C -2.633 172.264 174.900 -0.006 0.000 1.364 159 G CA -0.647 44.482 45.100 0.048 0.000 0.866 159 G HN 0.267 nan 8.290 nan 0.000 0.555 160 P HA 0.438 nan 4.420 nan 0.000 0.268 160 P C 0.908 178.167 177.300 -0.069 0.000 1.205 160 P CA 1.912 64.967 63.100 -0.075 0.000 0.771 160 P CB 0.603 32.262 31.700 -0.069 0.000 0.858 161 G N 2.360 111.094 108.800 -0.111 0.000 2.760 161 G HA2 -0.212 3.728 3.960 -0.032 0.000 0.246 161 G HA3 -0.212 3.728 3.960 -0.032 0.000 0.246 161 G C 0.033 174.895 174.900 -0.063 0.000 1.359 161 G CA -0.068 44.980 45.100 -0.088 0.000 0.861 161 G HN 0.666 nan 8.290 nan 0.000 0.541 162 N N -2.529 116.149 118.700 -0.036 0.000 1.424 162 N HA -0.278 4.443 4.740 -0.032 0.000 0.147 162 N C 1.193 176.697 175.510 -0.010 0.000 0.709 162 N CA 2.970 56.017 53.050 -0.005 0.000 1.052 162 N CB -1.576 36.925 38.487 0.023 0.000 1.281 162 N HN 2.294 nan 8.380 nan 0.000 0.478 163 V N 1.368 121.305 119.914 0.038 0.000 2.572 163 V HA 0.305 4.406 4.120 -0.032 0.000 0.291 163 V C 1.639 177.720 176.094 -0.022 0.000 1.039 163 V CA -0.040 62.298 62.300 0.063 0.000 1.055 163 V CB 0.414 32.353 31.823 0.194 0.000 0.969 163 V HN 0.469 nan 8.190 nan 0.000 0.482 164 L N 4.162 125.351 121.223 -0.057 0.000 2.357 164 L HA 0.697 5.018 4.340 -0.032 0.000 0.211 164 L C 1.058 177.912 176.870 -0.027 0.000 1.075 164 L CA 0.942 55.722 54.840 -0.100 0.000 0.830 164 L CB -0.180 41.794 42.059 -0.141 0.000 0.996 164 L HN 0.967 nan 8.230 nan 0.000 0.467 165 A N -0.797 122.009 122.820 -0.023 0.000 2.540 165 A HA 0.624 4.924 4.320 -0.032 0.000 0.291 165 A C -1.574 175.995 177.584 -0.025 0.000 1.083 165 A CA -0.572 51.372 52.037 -0.155 0.000 0.650 165 A CB 1.008 19.723 19.000 -0.475 0.000 1.292 165 A HN 0.329 nan 8.150 nan 0.000 0.435 166 H N -1.368 117.697 119.070 -0.008 0.000 3.064 166 H HA 0.852 5.391 4.556 -0.028 0.000 0.352 166 H C -0.670 174.489 175.328 -0.281 0.000 1.260 166 H CA -0.528 55.447 56.048 -0.121 0.000 1.160 166 H CB 1.531 31.208 29.762 -0.141 0.000 1.879 166 H HN 1.558 nan 8.280 nan 0.000 0.544 167 A N 1.414 124.134 122.820 -0.167 0.000 2.485 167 A HA 0.671 4.972 4.320 -0.032 0.000 0.292 167 A C -2.030 175.245 177.584 -0.515 0.000 1.147 167 A CA -0.790 51.102 52.037 -0.241 0.000 0.750 167 A CB 1.668 20.632 19.000 -0.060 0.000 1.331 167 A HN 0.549 nan 8.150 nan 0.000 0.419 168 Y N -0.450 119.751 120.300 -0.164 0.000 2.509 168 Y HA 0.623 5.150 4.550 -0.038 0.000 0.341 168 Y C 0.837 176.628 175.900 -0.183 0.000 1.038 168 Y CA -0.057 57.931 58.100 -0.186 0.000 1.089 168 Y CB 1.898 40.261 38.460 -0.160 0.000 1.241 168 Y HN 0.920 nan 8.280 nan 0.000 0.468 169 A N 2.632 125.402 122.820 -0.083 0.000 2.346 169 A HA 0.477 4.778 4.320 -0.032 0.000 0.252 169 A C -2.589 174.846 177.584 -0.249 0.000 1.089 169 A CA -1.598 50.327 52.037 -0.187 0.000 0.797 169 A CB -0.418 18.445 19.000 -0.228 0.000 1.047 169 A HN 0.496 nan 8.150 nan 0.000 0.494 170 P HA 0.330 nan 4.420 nan 0.000 0.264 170 P C 0.435 177.210 177.300 -0.876 0.000 1.179 170 P CA 1.689 64.112 63.100 -1.129 0.000 0.763 170 P CB 0.464 31.393 31.700 -1.285 0.000 0.806 171 G N 2.470 110.636 108.800 -1.057 0.000 2.356 171 G HA2 0.255 4.195 3.960 -0.032 0.000 0.300 171 G HA3 0.255 4.195 3.960 -0.032 0.000 0.300 171 G C -3.359 171.451 174.900 -0.151 0.000 1.331 171 G CA -0.838 43.994 45.100 -0.446 0.000 0.905 171 G HN 0.335 nan 8.290 nan 0.000 0.587 172 P HA 0.544 nan 4.420 nan 0.000 0.278 172 P C 1.150 178.444 177.300 -0.010 0.000 1.266 172 P CA 1.330 64.452 63.100 0.037 0.000 0.807 172 P CB 1.243 32.956 31.700 0.020 0.000 1.094 173 G N 1.213 110.017 108.800 0.005 0.000 2.565 173 G HA2 -0.371 3.569 3.960 -0.032 0.000 0.295 173 G HA3 -0.371 3.569 3.960 -0.032 0.000 0.295 173 G C 0.941 175.794 174.900 -0.078 0.000 1.165 173 G CA 0.346 45.421 45.100 -0.042 0.000 0.977 173 G HN 0.549 nan 8.290 nan 0.000 0.546 174 I N 2.392 122.847 120.570 -0.191 0.000 2.676 174 I HA 0.006 4.156 4.170 -0.032 0.000 0.259 174 I C 0.960 176.851 176.117 -0.377 0.000 1.194 174 I CA 0.395 61.491 61.300 -0.341 0.000 1.473 174 I CB -0.358 37.289 38.000 -0.587 0.000 1.096 174 I HN 0.395 nan 8.210 nan 0.000 0.443 175 N N 1.496 120.050 118.700 -0.243 0.000 2.454 175 N HA 0.039 4.759 4.740 -0.032 0.000 0.254 175 N C 0.973 176.511 175.510 0.046 0.000 1.228 175 N CA 1.351 54.328 53.050 -0.121 0.000 0.900 175 N CB 0.882 39.275 38.487 -0.158 0.000 1.089 175 N HN 0.478 nan 8.380 nan 0.000 0.449 176 G N 1.304 110.182 108.800 0.130 0.000 2.253 176 G HA2 -0.239 3.701 3.960 -0.032 0.000 0.251 176 G HA3 -0.239 3.701 3.960 -0.032 0.000 0.251 176 G C -0.189 174.857 174.900 0.243 0.000 0.998 176 G CA 0.020 45.324 45.100 0.339 0.000 0.621 176 G HN 0.587 nan 8.290 nan 0.000 0.524 177 D N 1.015 121.511 120.400 0.161 0.000 2.339 177 D HA 0.632 5.252 4.640 -0.032 0.000 0.245 177 D C 0.506 176.834 176.300 0.048 0.000 1.115 177 D CA 1.012 55.071 54.000 0.100 0.000 0.917 177 D CB 1.400 42.216 40.800 0.027 0.000 1.192 177 D HN 0.906 nan 8.370 nan 0.000 0.428 178 A N 1.670 124.486 122.820 -0.007 0.000 2.356 178 A HA 0.536 4.837 4.320 -0.032 0.000 0.310 178 A C -1.128 176.425 177.584 -0.053 0.000 1.075 178 A CA -0.627 51.341 52.037 -0.114 0.000 0.746 178 A CB 0.779 19.733 19.000 -0.078 0.000 1.221 178 A HN 0.673 nan 8.150 nan 0.000 0.443 179 H N 0.570 119.531 119.070 -0.182 0.000 2.538 179 H HA 0.603 5.138 4.556 -0.034 0.000 0.353 179 H C -1.599 173.456 175.328 -0.456 0.000 1.109 179 H CA -0.504 55.459 56.048 -0.142 0.000 1.192 179 H CB 1.949 31.775 29.762 0.107 0.000 1.555 179 H HN 0.571 nan 8.280 nan 0.000 0.518 180 F N 0.893 120.713 119.950 -0.216 0.000 2.507 180 F HA 0.114 4.623 4.527 -0.029 0.000 0.325 180 F C 0.230 175.799 175.800 -0.385 0.000 1.116 180 F CA -0.990 56.764 58.000 -0.410 0.000 0.930 180 F CB 1.394 39.806 39.000 -0.979 0.000 1.146 180 F HN 0.498 nan 8.300 nan 0.000 0.447 181 D N 2.262 122.347 120.400 -0.525 0.000 2.358 181 D HA -0.010 4.610 4.640 -0.032 0.000 0.258 181 D C 0.460 176.826 176.300 0.110 0.000 1.223 181 D CA 0.355 53.909 54.000 -0.743 0.000 0.886 181 D CB 0.697 40.855 40.800 -1.068 0.000 1.120 181 D HN 0.466 nan 8.370 nan 0.000 0.482 182 D N 2.330 122.831 120.400 0.168 0.000 2.336 182 D HA -0.053 4.568 4.640 -0.032 0.000 0.229 182 D C 0.325 176.687 176.300 0.103 0.000 1.061 182 D CA 0.151 54.332 54.000 0.301 0.000 0.875 182 D CB 0.325 41.283 40.800 0.263 0.000 0.904 182 D HN 0.397 nan 8.370 nan 0.000 0.525 183 D N 0.192 120.587 120.400 -0.007 0.000 2.340 183 D HA -0.010 4.611 4.640 -0.032 0.000 0.220 183 D C 0.309 176.519 176.300 -0.150 0.000 1.039 183 D CA 0.338 54.306 54.000 -0.053 0.000 0.866 183 D CB 0.546 41.325 40.800 -0.035 0.000 0.913 183 D HN 0.224 nan 8.370 nan 0.000 0.523 184 E N 0.336 120.371 120.200 -0.274 0.000 2.250 184 E HA 0.250 4.581 4.350 -0.032 0.000 0.265 184 E C -0.135 176.145 176.600 -0.533 0.000 1.033 184 E CA -0.618 55.460 56.400 -0.537 0.000 0.888 184 E CB 0.949 30.017 29.700 -1.054 0.000 1.151 184 E HN -0.136 nan 8.360 nan 0.000 0.412 185 Q N 1.150 120.665 119.800 -0.475 0.000 2.430 185 Q HA 0.204 4.525 4.340 -0.032 0.000 0.245 185 Q C -1.603 174.208 176.000 -0.315 0.000 1.021 185 Q CA -0.255 55.383 55.803 -0.274 0.000 0.867 185 Q CB 0.214 28.860 28.738 -0.152 0.000 1.210 185 Q HN 0.359 nan 8.270 nan 0.000 0.487 186 W N 3.382 124.667 121.300 -0.024 0.000 2.304 186 W HA 0.323 4.963 4.660 -0.035 0.000 0.313 186 W C 0.685 177.194 176.519 -0.016 0.000 1.323 186 W CA -0.314 57.023 57.345 -0.013 0.000 1.223 186 W CB 0.815 30.275 29.460 -0.001 0.000 1.237 186 W HN 0.564 nan 8.180 nan 0.000 0.535 187 T N -0.696 113.983 114.554 0.209 0.000 2.905 187 T HA 0.553 4.884 4.350 -0.032 0.000 0.283 187 T C 0.036 174.818 174.700 0.136 0.000 1.031 187 T CA -1.184 60.993 62.100 0.128 0.000 1.002 187 T CB 1.819 70.733 68.868 0.076 0.000 1.200 187 T HN 0.505 nan 8.240 nan 0.000 0.560 188 K N -0.070 120.382 120.400 0.087 0.000 2.934 188 K HA 0.464 4.765 4.320 -0.032 0.000 0.210 188 K C -1.204 175.428 176.600 0.053 0.000 1.122 188 K CA -0.697 55.632 56.287 0.069 0.000 1.033 188 K CB -0.306 32.216 32.500 0.036 0.000 0.779 188 K HN 0.801 nan 8.250 nan 0.000 0.459 189 D N -1.540 118.900 120.400 0.067 0.000 2.768 189 D HA 0.074 4.694 4.640 -0.032 0.000 0.327 189 D C -0.712 175.628 176.300 0.067 0.000 1.302 189 D CA -0.966 53.067 54.000 0.054 0.000 0.897 189 D CB 0.697 41.519 40.800 0.036 0.000 1.420 189 D HN -0.123 nan 8.370 nan 0.000 0.494 190 T N 0.242 114.829 114.554 0.055 0.000 3.792 190 T HA 0.346 4.677 4.350 -0.032 0.000 0.233 190 T C -0.612 174.119 174.700 0.051 0.000 0.860 190 T CA 0.187 62.320 62.100 0.056 0.000 0.915 190 T CB -0.936 67.959 68.868 0.045 0.000 1.216 190 T HN 0.410 nan 8.240 nan 0.000 0.664 191 T N 0.763 115.351 114.554 0.057 0.000 3.705 191 T HA 0.576 4.907 4.350 -0.032 0.000 0.342 191 T C 0.301 175.027 174.700 0.044 0.000 1.043 191 T CA -0.327 61.800 62.100 0.045 0.000 1.071 191 T CB 1.494 70.380 68.868 0.029 0.000 1.124 191 T HN 0.561 nan 8.240 nan 0.000 0.467 192 G N 2.413 111.240 108.800 0.045 0.000 2.587 192 G HA2 -0.097 3.843 3.960 -0.032 0.000 0.212 192 G HA3 -0.097 3.843 3.960 -0.032 0.000 0.212 192 G C -0.411 174.512 174.900 0.038 0.000 1.327 192 G CA -0.556 44.549 45.100 0.008 0.000 0.898 192 G HN 0.935 nan 8.290 nan 0.000 0.551 193 T N 1.906 116.398 114.554 -0.103 0.000 2.738 193 T HA 0.350 4.681 4.350 -0.032 0.000 0.294 193 T C 0.689 175.451 174.700 0.103 0.000 0.914 193 T CA -0.121 61.874 62.100 -0.174 0.000 1.052 193 T CB 0.473 68.916 68.868 -0.708 0.000 0.897 193 T HN 0.659 nan 8.240 nan 0.000 0.522 194 N N 4.378 123.241 118.700 0.270 0.000 2.420 194 N HA 0.101 4.822 4.740 -0.032 0.000 0.262 194 N C 1.141 176.881 175.510 0.383 0.000 1.144 194 N CA -0.266 52.967 53.050 0.305 0.000 0.952 194 N CB 0.637 39.271 38.487 0.245 0.000 1.081 194 N HN 0.595 nan 8.380 nan 0.000 0.480 195 L N 4.271 125.718 121.223 0.374 0.000 2.012 195 L HA -0.219 4.102 4.340 -0.032 0.000 0.210 195 L C 1.993 178.909 176.870 0.077 0.000 1.073 195 L CA 1.511 56.442 54.840 0.152 0.000 0.748 195 L CB -0.391 41.662 42.059 -0.010 0.000 0.891 195 L HN 0.582 nan 8.230 nan 0.000 0.431 196 F N 0.259 120.191 119.950 -0.029 0.000 2.065 196 F HA -0.313 4.195 4.527 -0.031 0.000 0.298 196 F C 2.115 177.857 175.800 -0.098 0.000 1.112 196 F CA 1.709 59.647 58.000 -0.104 0.000 1.212 196 F CB -0.542 38.368 39.000 -0.151 0.000 0.975 196 F HN -0.040 nan 8.300 nan 0.000 0.476 197 L N 0.074 121.070 121.223 -0.379 0.000 2.017 197 L HA -0.185 4.135 4.340 -0.032 0.000 0.208 197 L C 2.588 179.395 176.870 -0.105 0.000 1.073 197 L CA 1.500 56.093 54.840 -0.412 0.000 0.745 197 L CB -1.499 40.494 42.059 -0.111 0.000 0.894 197 L HN 0.095 nan 8.230 nan 0.000 0.432 198 V N -0.475 119.519 119.914 0.134 0.000 2.427 198 V HA -0.250 3.850 4.120 -0.032 0.000 0.248 198 V C 2.690 178.935 176.094 0.251 0.000 1.051 198 V CA 1.391 63.843 62.300 0.252 0.000 1.048 198 V CB -1.222 30.857 31.823 0.426 0.000 0.666 198 V HN 0.484 nan 8.190 nan 0.000 0.456 199 A N 0.324 123.254 122.820 0.182 0.000 1.877 199 A HA -0.124 4.176 4.320 -0.032 0.000 0.216 199 A C 2.457 180.096 177.584 0.091 0.000 1.186 199 A CA 2.121 54.273 52.037 0.191 0.000 0.620 199 A CB -0.892 18.116 19.000 0.012 0.000 0.822 199 A HN 0.569 nan 8.150 nan 0.000 0.443 200 A N -1.185 121.576 122.820 -0.099 0.000 1.940 200 A HA -0.201 4.099 4.320 -0.032 0.000 0.219 200 A C 2.007 179.726 177.584 0.224 0.000 1.176 200 A CA 2.180 54.189 52.037 -0.048 0.000 0.631 200 A CB -0.837 17.877 19.000 -0.477 0.000 0.814 200 A HN 0.803 nan 8.150 nan 0.000 0.446 201 H N -0.532 118.576 119.070 0.063 0.000 2.333 201 H HA -0.048 4.488 4.556 -0.034 0.000 0.302 201 H C 1.985 177.298 175.328 -0.024 0.000 1.075 201 H CA 1.665 57.755 56.048 0.072 0.000 1.348 201 H CB 0.121 29.927 29.762 0.073 0.000 1.393 201 H HN 0.351 nan 8.280 nan 0.000 0.509 202 E N 0.421 120.722 120.200 0.168 0.000 2.110 202 E HA -0.125 4.205 4.350 -0.032 0.000 0.193 202 E C 2.308 178.921 176.600 0.021 0.000 0.988 202 E CA 0.507 56.956 56.400 0.082 0.000 0.804 202 E CB -0.045 29.631 29.700 -0.040 0.000 0.745 202 E HN 0.540 nan 8.360 nan 0.000 0.458 203 I N 0.727 121.333 120.570 0.059 0.000 2.315 203 I HA -0.122 4.028 4.170 -0.032 0.000 0.248 203 I C 2.375 178.382 176.117 -0.183 0.000 1.117 203 I CA 1.219 62.526 61.300 0.011 0.000 1.404 203 I CB -1.648 36.417 38.000 0.108 0.000 1.071 203 I HN 0.068 nan 8.210 nan 0.000 0.419 204 G N 0.177 108.843 108.800 -0.224 0.000 2.442 204 G HA2 -0.271 3.669 3.960 -0.032 0.000 0.219 204 G HA3 -0.271 3.669 3.960 -0.032 0.000 0.219 204 G C 1.578 176.216 174.900 -0.437 0.000 1.141 204 G CA 0.723 45.446 45.100 -0.629 0.000 0.763 204 G HN 0.363 nan 8.290 nan 0.000 0.554 205 H N 0.816 119.712 119.070 -0.290 0.000 2.326 205 H HA 0.019 4.558 4.556 -0.029 0.000 0.301 205 H C 3.032 178.232 175.328 -0.214 0.000 1.081 205 H CA 1.332 57.199 56.048 -0.301 0.000 1.334 205 H CB -0.527 29.072 29.762 -0.271 0.000 1.385 205 H HN 0.278 nan 8.280 nan 0.000 0.504 206 S N 0.448 116.164 115.700 0.026 0.000 2.419 206 S HA -0.076 4.375 4.470 -0.032 0.000 0.235 206 S C 2.209 176.940 174.600 0.219 0.000 1.019 206 S CA 0.682 58.950 58.200 0.113 0.000 0.982 206 S CB -0.138 63.143 63.200 0.135 0.000 0.789 206 S HN 0.291 nan 8.310 nan 0.000 0.490 207 L N -0.170 121.094 121.223 0.068 0.000 2.529 207 L HA 0.244 4.564 4.340 -0.032 0.000 0.223 207 L C 1.742 178.687 176.870 0.125 0.000 1.113 207 L CA 0.533 55.466 54.840 0.155 0.000 0.861 207 L CB -0.110 41.877 42.059 -0.120 0.000 1.012 207 L HN 0.512 nan 8.230 nan 0.000 0.461 208 G N -0.129 108.641 108.800 -0.050 0.000 2.205 208 G HA2 -0.177 3.764 3.960 -0.032 0.000 0.180 208 G HA3 -0.177 3.764 3.960 -0.032 0.000 0.180 208 G C 0.117 174.934 174.900 -0.137 0.000 1.004 208 G CA -0.614 44.425 45.100 -0.103 0.000 0.670 208 G HN 0.096 nan 8.290 nan 0.000 0.496 209 L N 0.864 121.988 121.223 -0.165 0.000 2.371 209 L HA 0.674 4.994 4.340 -0.032 0.000 0.272 209 L C 0.694 177.458 176.870 -0.177 0.000 1.124 209 L CA -0.632 54.151 54.840 -0.096 0.000 0.816 209 L CB 0.460 42.418 42.059 -0.168 0.000 1.129 209 L HN 0.024 nan 8.230 nan 0.000 0.448 210 F N -0.450 119.463 119.950 -0.061 0.000 2.461 210 F HA 0.381 4.887 4.527 -0.036 0.000 0.337 210 F C 0.697 176.442 175.800 -0.092 0.000 1.079 210 F CA -0.682 57.262 58.000 -0.094 0.000 1.032 210 F CB 0.416 39.381 39.000 -0.057 0.000 1.327 210 F HN 0.356 nan 8.300 nan 0.000 0.491 211 H N -1.092 118.164 119.070 0.310 0.000 2.679 211 H HA 0.348 4.883 4.556 -0.034 0.000 0.369 211 H C -0.282 175.151 175.328 0.174 0.000 1.178 211 H CA 0.089 56.259 56.048 0.202 0.000 1.419 211 H CB 0.860 30.715 29.762 0.157 0.000 1.458 211 H HN 0.384 nan 8.280 nan 0.000 0.605 212 S N -0.088 115.814 115.700 0.336 0.000 2.568 212 S HA 0.542 4.992 4.470 -0.032 0.000 0.302 212 S C 0.655 175.436 174.600 0.302 0.000 1.082 212 S CA -0.243 58.118 58.200 0.270 0.000 1.009 212 S CB 1.237 64.593 63.200 0.260 0.000 1.069 212 S HN 0.744 nan 8.310 nan 0.000 0.500 213 A N 2.811 125.778 122.820 0.245 0.000 2.238 213 A HA 0.247 4.548 4.320 -0.032 0.000 0.210 213 A C 0.773 178.532 177.584 0.292 0.000 1.179 213 A CA 0.007 52.203 52.037 0.265 0.000 0.827 213 A CB -0.488 18.605 19.000 0.154 0.000 0.856 213 A HN 0.704 nan 8.150 nan 0.000 0.488 214 N N 1.351 120.187 118.700 0.227 0.000 2.420 214 N HA 0.035 4.756 4.740 -0.032 0.000 0.262 214 N C 1.213 176.679 175.510 -0.073 0.000 1.144 214 N CA 0.906 54.005 53.050 0.083 0.000 0.952 214 N CB 0.911 39.442 38.487 0.074 0.000 1.081 214 N HN 0.284 nan 8.380 nan 0.000 0.480 215 T N 0.766 115.111 114.554 -0.350 0.000 3.025 215 T HA -0.091 4.239 4.350 -0.032 0.000 0.270 215 T C 0.799 175.189 174.700 -0.517 0.000 1.126 215 T CA 1.157 62.732 62.100 -0.874 0.000 1.105 215 T CB -0.096 68.412 68.868 -0.600 0.000 0.884 215 T HN 0.637 nan 8.240 nan 0.000 0.522 216 E N 0.944 121.012 120.200 -0.221 0.000 2.452 216 E HA 0.428 4.758 4.350 -0.032 0.000 0.197 216 E C 0.918 177.520 176.600 0.004 0.000 1.022 216 E CA -0.139 56.205 56.400 -0.093 0.000 0.890 216 E CB 0.268 29.923 29.700 -0.075 0.000 0.918 216 E HN 0.627 nan 8.360 nan 0.000 0.496 217 A N 1.355 124.205 122.820 0.050 0.000 2.407 217 A HA 0.119 4.420 4.320 -0.032 0.000 0.248 217 A C 0.946 178.666 177.584 0.227 0.000 1.082 217 A CA -0.316 51.800 52.037 0.131 0.000 0.785 217 A CB 0.437 19.541 19.000 0.173 0.000 1.020 217 A HN 0.228 nan 8.150 nan 0.000 0.489 218 L N 1.922 123.266 121.223 0.202 0.000 2.191 218 L HA -0.059 4.261 4.340 -0.032 0.000 0.212 218 L C 1.525 178.628 176.870 0.389 0.000 1.103 218 L CA 1.813 56.826 54.840 0.288 0.000 0.769 218 L CB -0.341 41.862 42.059 0.241 0.000 0.908 218 L HN 0.648 nan 8.230 nan 0.000 0.438 219 M N -0.963 118.815 119.600 0.297 0.000 2.581 219 M HA 0.095 4.556 4.480 -0.032 0.000 0.224 219 M C -0.220 176.378 176.300 0.497 0.000 1.171 219 M CA -0.408 55.029 55.300 0.228 0.000 0.993 219 M CB -1.564 31.089 32.600 0.089 0.000 1.685 219 M HN 0.146 nan 8.290 nan 0.000 0.479 220 Y N 2.259 122.781 120.300 0.371 0.000 2.411 220 Y HA 0.156 4.688 4.550 -0.030 0.000 0.333 220 Y C -1.438 174.633 175.900 0.285 0.000 1.186 220 Y CA -1.384 56.882 58.100 0.276 0.000 1.381 220 Y CB 0.638 39.215 38.460 0.196 0.000 1.273 220 Y HN 0.076 nan 8.280 nan 0.000 0.546 221 P HA -0.093 nan 4.420 nan 0.000 0.220 221 P C -0.700 176.432 177.300 -0.281 0.000 1.148 221 P CA 1.412 64.183 63.100 -0.547 0.000 0.803 221 P CB 0.200 31.454 31.700 -0.742 0.000 0.782 222 L N -1.149 119.950 121.223 -0.207 0.000 2.272 222 L HA 0.302 4.622 4.340 -0.032 0.000 0.289 222 L C 0.212 177.226 176.870 0.239 0.000 1.032 222 L CA -1.342 53.536 54.840 0.063 0.000 0.810 222 L CB 0.356 42.478 42.059 0.106 0.000 1.205 222 L HN -0.080 nan 8.230 nan 0.000 0.422 223 Y N 4.173 124.512 120.300 0.065 0.000 2.597 223 Y HA 0.208 4.738 4.550 -0.033 0.000 0.336 223 Y C 0.079 176.081 175.900 0.171 0.000 1.216 223 Y CA 0.059 58.193 58.100 0.056 0.000 1.463 223 Y CB 0.197 38.651 38.460 -0.009 0.000 1.303 223 Y HN 0.679 nan 8.280 nan 0.000 0.576 224 H N 1.305 119.791 119.070 -0.973 0.000 3.081 224 H HA 0.462 4.998 4.556 -0.033 0.000 0.322 224 H C -1.468 173.447 175.328 -0.689 0.000 1.266 224 H CA -0.710 54.935 56.048 -0.672 0.000 1.279 224 H CB 0.584 30.204 29.762 -0.236 0.000 1.954 224 H HN 0.585 nan 8.280 nan 0.000 0.530 225 S N 1.360 116.798 115.700 -0.437 0.000 2.718 225 S HA 0.738 5.188 4.470 -0.032 0.000 0.292 225 S C -0.764 173.812 174.600 -0.041 0.000 1.125 225 S CA -0.778 57.268 58.200 -0.257 0.000 1.013 225 S CB 0.571 63.726 63.200 -0.075 0.000 1.192 225 S HN 0.545 nan 8.310 nan 0.000 0.535 226 L N 0.621 121.852 121.223 0.012 0.000 2.333 226 L HA 0.419 4.739 4.340 -0.032 0.000 0.263 226 L C 1.082 177.987 176.870 0.058 0.000 1.014 226 L CA -0.747 54.135 54.840 0.069 0.000 0.820 226 L CB 2.052 44.169 42.059 0.096 0.000 1.352 226 L HN 0.701 nan 8.230 nan 0.000 0.421 227 T N -1.467 113.119 114.554 0.053 0.000 2.812 227 T HA -0.097 4.233 4.350 -0.032 0.000 0.264 227 T C 0.120 174.845 174.700 0.042 0.000 1.042 227 T CA 1.119 63.243 62.100 0.041 0.000 1.140 227 T CB -0.114 68.772 68.868 0.031 0.000 0.870 227 T HN 0.458 nan 8.240 nan 0.000 0.445 228 D N 0.395 120.825 120.400 0.050 0.000 2.454 228 D HA 0.282 4.902 4.640 -0.032 0.000 0.247 228 D C 0.602 176.946 176.300 0.073 0.000 1.129 228 D CA -0.558 53.471 54.000 0.050 0.000 0.877 228 D CB 0.937 41.761 40.800 0.039 0.000 1.082 228 D HN -0.158 nan 8.370 nan 0.000 0.537 229 L N 3.440 124.708 121.223 0.076 0.000 2.189 229 L HA -0.116 4.204 4.340 -0.032 0.000 0.214 229 L C 2.172 179.116 176.870 0.123 0.000 1.097 229 L CA 2.311 57.216 54.840 0.108 0.000 0.764 229 L CB -0.773 41.334 42.059 0.079 0.000 0.900 229 L HN 0.653 nan 8.230 nan 0.000 0.436 230 T N -4.348 110.252 114.554 0.077 0.000 3.113 230 T HA -0.027 4.304 4.350 -0.032 0.000 0.263 230 T C 1.784 176.539 174.700 0.091 0.000 1.143 230 T CA 0.890 63.030 62.100 0.067 0.000 1.090 230 T CB -0.678 68.208 68.868 0.030 0.000 0.922 230 T HN 0.408 nan 8.240 nan 0.000 0.521 231 R N 0.336 120.899 120.500 0.104 0.000 2.356 231 R HA 0.461 4.781 4.340 -0.032 0.000 0.234 231 R C 0.327 176.689 176.300 0.102 0.000 0.929 231 R CA -0.331 55.817 56.100 0.079 0.000 1.084 231 R CB -1.454 28.879 30.300 0.054 0.000 1.105 231 R HN 0.668 nan 8.270 nan 0.000 0.515 232 F N 1.651 121.628 119.950 0.045 0.000 2.543 232 F HA 0.467 4.974 4.527 -0.033 0.000 0.375 232 F C 0.518 176.337 175.800 0.032 0.000 1.075 232 F CA 0.057 58.093 58.000 0.060 0.000 1.225 232 F CB 0.496 39.589 39.000 0.155 0.000 1.099 232 F HN 0.495 nan 8.300 nan 0.000 0.561 233 R N 5.306 125.266 120.500 -0.899 0.000 2.561 233 R HA 0.630 4.951 4.340 -0.032 0.000 0.266 233 R C -1.987 173.853 176.300 -0.767 0.000 1.091 233 R CA -0.885 54.813 56.100 -0.670 0.000 0.927 233 R CB 0.386 30.519 30.300 -0.278 0.000 1.240 233 R HN 0.758 nan 8.270 nan 0.000 0.449 234 L N 1.618 122.497 121.223 -0.573 0.000 2.436 234 L HA 0.564 4.884 4.340 -0.032 0.000 0.265 234 L C 1.464 178.220 176.870 -0.190 0.000 1.168 234 L CA 0.148 54.770 54.840 -0.363 0.000 0.815 234 L CB 1.612 43.519 42.059 -0.254 0.000 1.109 234 L HN 0.957 nan 8.230 nan 0.000 0.462 235 S N 0.415 116.055 115.700 -0.101 0.000 2.669 235 S HA 0.204 4.654 4.470 -0.032 0.000 0.270 235 S C 0.664 175.264 174.600 0.000 0.000 1.225 235 S CA -0.534 57.640 58.200 -0.044 0.000 0.991 235 S CB 1.110 64.302 63.200 -0.014 0.000 0.987 235 S HN 0.572 nan 8.310 nan 0.000 0.552 236 Q N 0.532 120.337 119.800 0.009 0.000 2.226 236 Q HA -0.110 4.211 4.340 -0.032 0.000 0.204 236 Q C 0.976 177.009 176.000 0.055 0.000 0.975 236 Q CA 2.139 57.959 55.803 0.029 0.000 0.866 236 Q CB -0.656 28.094 28.738 0.021 0.000 0.915 236 Q HN 0.838 nan 8.270 nan 0.000 0.440 237 D N 0.102 120.539 120.400 0.061 0.000 2.084 237 D HA -0.153 4.468 4.640 -0.032 0.000 0.194 237 D C 1.299 177.669 176.300 0.118 0.000 0.990 237 D CA 1.500 55.550 54.000 0.084 0.000 0.826 237 D CB -0.297 40.558 40.800 0.091 0.000 0.971 237 D HN 0.335 nan 8.370 nan 0.000 0.453 238 D N 0.248 120.731 120.400 0.139 0.000 2.104 238 D HA -0.122 4.498 4.640 -0.032 0.000 0.194 238 D C 2.312 178.765 176.300 0.256 0.000 0.994 238 D CA 0.680 54.815 54.000 0.225 0.000 0.830 238 D CB -0.220 40.714 40.800 0.224 0.000 0.959 238 D HN 0.250 nan 8.370 nan 0.000 0.452 239 I N 1.444 122.121 120.570 0.179 0.000 2.226 239 I HA -0.247 3.903 4.170 -0.032 0.000 0.245 239 I C 2.038 178.246 176.117 0.150 0.000 1.100 239 I CA 0.853 62.257 61.300 0.173 0.000 1.374 239 I CB -0.189 37.874 38.000 0.105 0.000 1.057 239 I HN -0.088 nan 8.210 nan 0.000 0.413 240 N N 0.916 119.684 118.700 0.113 0.000 2.244 240 N HA -0.097 4.623 4.740 -0.032 0.000 0.183 240 N C 1.890 177.456 175.510 0.092 0.000 1.016 240 N CA 1.452 54.555 53.050 0.089 0.000 0.866 240 N CB -0.669 37.858 38.487 0.066 0.000 0.980 240 N HN 0.431 nan 8.380 nan 0.000 0.430 241 G N 0.975 109.842 108.800 0.111 0.000 2.404 241 G HA2 -0.183 3.758 3.960 -0.032 0.000 0.215 241 G HA3 -0.183 3.758 3.960 -0.032 0.000 0.215 241 G C 1.558 176.518 174.900 0.101 0.000 1.174 241 G CA 0.324 45.484 45.100 0.101 0.000 0.780 241 G HN 0.259 nan 8.290 nan 0.000 0.537 242 I N 0.518 121.178 120.570 0.150 0.000 2.439 242 I HA -0.043 4.108 4.170 -0.032 0.000 0.251 242 I C 2.694 178.933 176.117 0.204 0.000 1.139 242 I CA 1.087 62.494 61.300 0.178 0.000 1.438 242 I CB -0.108 38.040 38.000 0.246 0.000 1.085 242 I HN 0.219 nan 8.210 nan 0.000 0.427 243 Q N -0.779 119.118 119.800 0.163 0.000 2.297 243 Q HA -0.051 4.270 4.340 -0.032 0.000 0.204 243 Q C 2.019 178.059 176.000 0.067 0.000 0.962 243 Q CA 1.182 57.065 55.803 0.133 0.000 0.879 243 Q CB 0.009 28.816 28.738 0.115 0.000 0.947 243 Q HN 0.397 nan 8.270 nan 0.000 0.462 244 S N 0.228 115.951 115.700 0.037 0.000 2.561 244 S HA 0.010 4.460 4.470 -0.032 0.000 0.225 244 S C 1.254 175.806 174.600 -0.081 0.000 0.977 244 S CA 0.514 58.709 58.200 -0.009 0.000 0.926 244 S CB 0.209 63.408 63.200 -0.002 0.000 0.769 244 S HN 0.161 nan 8.310 nan 0.000 0.533 245 L N -1.421 119.714 121.223 -0.146 0.000 2.500 245 L HA 0.352 4.672 4.340 -0.032 0.000 0.219 245 L C 0.716 177.149 176.870 -0.728 0.000 1.057 245 L CA 1.170 55.740 54.840 -0.451 0.000 0.854 245 L CB -0.246 41.470 42.059 -0.571 0.000 1.078 245 L HN 0.257 nan 8.230 nan 0.000 0.480 246 Y N -0.926 119.402 120.300 0.046 0.000 2.499 246 Y HA 0.613 5.143 4.550 -0.033 0.000 0.253 246 Y C 1.254 177.182 175.900 0.046 0.000 1.105 246 Y CA -0.209 57.920 58.100 0.048 0.000 1.240 246 Y CB 0.219 38.711 38.460 0.054 0.000 1.289 246 Y HN 0.026 nan 8.280 nan 0.000 0.534 247 G N 1.717 110.596 108.800 0.132 0.000 2.781 247 G HA2 -0.152 3.789 3.960 -0.032 0.000 0.683 247 G HA3 -0.152 3.789 3.960 -0.032 0.000 0.683 247 G C -3.018 171.956 174.900 0.123 0.000 1.390 247 G CA -0.920 44.242 45.100 0.103 0.000 0.850 247 G HN -0.007 nan 8.290 nan 0.000 0.557 248 P HA 0.463 nan 4.420 nan 0.000 0.280 248 P C -2.615 174.733 177.300 0.080 0.000 1.272 248 P CA -1.526 61.629 63.100 0.091 0.000 0.819 248 P CB 1.159 32.901 31.700 0.071 0.000 1.122 249 P HA 0.277 nan 4.420 nan 0.000 0.280 249 P C -2.162 175.167 177.300 0.050 0.000 1.244 249 P CA -1.447 61.691 63.100 0.062 0.000 0.784 249 P CB -0.388 31.350 31.700 0.064 0.000 0.913 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.121 63.100 0.034 0.000 0.800 250 P CB 0.000 31.719 31.700 0.031 0.000 0.726