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 1n99_1_A DATA FIRST_RESID 112 DATA SEQUENCE PREVILCKDQ DGKIGLRLKS IDNGIFVQLV QANSPASLVG LRFGDQVLQI DATA SEQUENCE NGENCAGWSS DKAHKVLKQA FGEKITXTIR DRPFERTITX HKDSTGHVGF DATA SEQUENCE IFKNGKITSI VKDSSAARNG LLTEHNICEI NGQNVIGLKD SQIADILSTS DATA SEQUENCE GTVVTITIXP AF 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 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P C 0.000 177.270 177.300 -0.049 0.000 1.155 112 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 112 P CB 0.000 31.659 31.700 -0.069 0.000 0.726 113 R N -0.312 120.158 120.500 -0.049 0.000 2.750 113 R HA 0.729 5.007 4.340 -0.103 0.000 0.281 113 R C -0.604 175.674 176.300 -0.038 0.000 0.972 113 R CA -0.912 55.166 56.100 -0.038 0.000 0.912 113 R CB 2.417 32.698 30.300 -0.031 0.000 1.187 113 R HN 0.474 nan 8.270 nan 0.000 0.464 114 E N 2.198 122.380 120.200 -0.030 0.000 2.259 114 E HA 0.281 4.569 4.350 -0.103 0.000 0.281 114 E C -0.695 175.893 176.600 -0.020 0.000 1.027 114 E CA -0.817 55.567 56.400 -0.026 0.000 0.838 114 E CB 1.497 31.185 29.700 -0.021 0.000 1.066 114 E HN 0.488 nan 8.360 nan 0.000 0.401 115 V N 2.059 121.962 119.914 -0.019 0.000 2.823 115 V HA 0.569 4.627 4.120 -0.103 0.000 0.312 115 V C -0.662 175.427 176.094 -0.009 0.000 1.072 115 V CA -0.981 61.312 62.300 -0.013 0.000 0.937 115 V CB 1.849 33.664 31.823 -0.013 0.000 1.013 115 V HN 0.469 nan 8.190 nan 0.000 0.430 116 I N 4.381 124.947 120.570 -0.006 0.000 2.382 116 I HA 0.475 4.583 4.170 -0.103 0.000 0.285 116 I C -0.576 175.539 176.117 -0.003 0.000 1.007 116 I CA -0.526 60.772 61.300 -0.003 0.000 1.142 116 I CB 1.264 39.263 38.000 -0.002 0.000 1.289 116 I HN 0.563 nan 8.210 nan 0.000 0.453 117 L N 6.015 127.236 121.223 -0.002 0.000 2.312 117 L HA 0.382 4.660 4.340 -0.103 0.000 0.281 117 L C -0.131 176.734 176.870 -0.007 0.000 1.070 117 L CA 0.066 54.904 54.840 -0.003 0.000 0.805 117 L CB 1.087 43.145 42.059 -0.001 0.000 1.174 117 L HN 0.559 nan 8.230 nan 0.000 0.434 118 C N 2.759 122.053 119.300 -0.009 0.000 2.255 118 C HA 0.360 4.758 4.460 -0.103 0.000 0.326 118 C C 0.483 175.462 174.990 -0.018 0.000 1.258 118 C CA -1.461 57.548 59.018 -0.015 0.000 1.676 118 C CB -0.130 27.602 27.740 -0.014 0.000 2.314 118 C HN 0.685 nan 8.230 nan 0.000 0.509 119 K N 2.497 122.881 120.400 -0.026 0.000 2.436 119 K HA 0.160 4.418 4.320 -0.103 0.000 0.275 119 K C 0.462 177.047 176.600 -0.025 0.000 0.999 119 K CA 0.198 56.468 56.287 -0.028 0.000 0.980 119 K CB 0.545 33.020 32.500 -0.042 0.000 0.919 119 K HN 0.789 nan 8.250 nan 0.000 0.484 120 D N 1.584 121.972 120.400 -0.019 0.000 2.393 120 D HA -0.073 4.504 4.640 -0.103 0.000 0.246 120 D C 0.864 177.152 176.300 -0.020 0.000 1.275 120 D CA -0.086 53.905 54.000 -0.016 0.000 0.979 120 D CB 0.505 41.299 40.800 -0.009 0.000 1.101 120 D HN 0.298 nan 8.370 nan 0.000 0.505 121 Q N -0.461 119.330 119.800 -0.016 0.000 2.181 121 Q HA -0.126 4.152 4.340 -0.103 0.000 0.205 121 Q C 0.924 176.913 176.000 -0.019 0.000 0.980 121 Q CA 1.273 57.066 55.803 -0.018 0.000 0.862 121 Q CB -0.319 28.411 28.738 -0.013 0.000 0.905 121 Q HN 0.579 nan 8.270 nan 0.000 0.429 122 D N -0.618 119.773 120.400 -0.015 0.000 2.371 122 D HA 0.028 4.606 4.640 -0.103 0.000 0.221 122 D C 1.063 177.351 176.300 -0.020 0.000 0.986 122 D CA 0.998 54.990 54.000 -0.014 0.000 0.899 122 D CB 0.096 40.892 40.800 -0.008 0.000 0.902 122 D HN 0.453 nan 8.370 nan 0.000 0.530 123 G N 0.301 109.084 108.800 -0.028 0.000 2.141 123 G HA2 -0.239 3.659 3.960 -0.103 0.000 0.242 123 G HA3 -0.239 3.659 3.960 -0.103 0.000 0.242 123 G C 0.316 175.196 174.900 -0.034 0.000 0.982 123 G CA -0.096 44.982 45.100 -0.036 0.000 0.662 123 G HN 0.143 nan 8.290 nan 0.000 0.527 124 K N -0.055 120.330 120.400 -0.025 0.000 2.203 124 K HA 0.715 4.973 4.320 -0.103 0.000 0.251 124 K C 1.295 177.885 176.600 -0.016 0.000 0.944 124 K CA -0.506 55.768 56.287 -0.021 0.000 0.829 124 K CB 1.675 34.169 32.500 -0.010 0.000 1.125 124 K HN 0.428 nan 8.250 nan 0.000 0.430 125 I N -2.659 117.904 120.570 -0.013 0.000 4.227 125 I HA 0.294 4.402 4.170 -0.103 0.000 0.334 125 I C 0.751 176.873 176.117 0.008 0.000 1.341 125 I CA -0.183 61.115 61.300 -0.004 0.000 1.123 125 I CB 0.630 38.627 38.000 -0.005 0.000 1.097 125 I HN 0.671 nan 8.210 nan 0.000 0.399 126 G N 2.521 111.328 108.800 0.012 0.000 2.248 126 G HA2 -0.200 3.698 3.960 -0.103 0.000 0.263 126 G HA3 -0.200 3.698 3.960 -0.103 0.000 0.263 126 G C -0.730 174.193 174.900 0.039 0.000 1.082 126 G CA 0.298 45.414 45.100 0.025 0.000 0.863 126 G HN 0.352 nan 8.290 nan 0.000 0.495 127 L N -0.607 120.640 121.223 0.041 0.000 2.436 127 L HA 0.936 5.214 4.340 -0.103 0.000 0.268 127 L C -0.391 176.523 176.870 0.073 0.000 0.974 127 L CA -1.608 53.266 54.840 0.056 0.000 0.826 127 L CB 2.025 44.109 42.059 0.041 0.000 1.291 127 L HN 0.260 nan 8.230 nan 0.000 0.406 128 R N 3.863 124.424 120.500 0.102 0.000 2.494 128 R HA 0.807 5.085 4.340 -0.103 0.000 0.305 128 R C -1.764 174.613 176.300 0.128 0.000 0.959 128 R CA -0.392 55.785 56.100 0.129 0.000 0.864 128 R CB 1.104 31.489 30.300 0.143 0.000 1.159 128 R HN 0.691 nan 8.270 nan 0.000 0.446 129 L N 2.973 124.278 121.223 0.137 0.000 2.334 129 L HA 0.625 4.903 4.340 -0.103 0.000 0.272 129 L C -0.194 176.761 176.870 0.141 0.000 1.020 129 L CA -0.912 54.005 54.840 0.129 0.000 0.812 129 L CB 1.847 43.981 42.059 0.125 0.000 1.264 129 L HN 0.537 nan 8.230 nan 0.000 0.439 130 K N 0.705 121.188 120.400 0.140 0.000 2.468 130 K HA 0.350 4.607 4.320 -0.103 0.000 0.252 130 K C -0.967 175.725 176.600 0.152 0.000 0.932 130 K CA -0.465 55.903 56.287 0.134 0.000 0.794 130 K CB 2.171 34.741 32.500 0.117 0.000 1.241 130 K HN 0.497 nan 8.250 nan 0.000 0.428 131 S N 4.661 120.437 115.700 0.127 0.000 2.488 131 S HA 0.375 4.783 4.470 -0.103 0.000 0.278 131 S C -0.362 174.281 174.600 0.071 0.000 1.259 131 S CA -0.297 57.974 58.200 0.117 0.000 1.061 131 S CB -0.224 63.038 63.200 0.103 0.000 0.910 131 S HN 0.457 nan 8.310 nan 0.000 0.491 132 I N 3.837 124.454 120.570 0.077 0.000 2.571 132 I HA 0.268 4.376 4.170 -0.103 0.000 0.289 132 I C -0.656 175.399 176.117 -0.103 0.000 1.115 132 I CA -0.754 60.479 61.300 -0.112 0.000 1.045 132 I CB 2.025 39.765 38.000 -0.433 0.000 1.238 132 I HN 0.502 nan 8.210 nan 0.000 0.424 133 D N 4.747 125.057 120.400 -0.150 0.000 2.737 133 D HA -0.236 4.342 4.640 -0.103 0.000 0.233 133 D C 0.372 176.656 176.300 -0.026 0.000 1.155 133 D CA 1.019 54.949 54.000 -0.117 0.000 0.667 133 D CB -0.952 39.709 40.800 -0.232 0.000 1.060 133 D HN 0.806 nan 8.370 nan 0.000 0.427 134 N N -2.413 116.288 118.700 0.002 0.000 2.800 134 N HA -0.168 4.510 4.740 -0.103 0.000 0.250 134 N C 0.661 176.169 175.510 -0.003 0.000 1.078 134 N CA 1.519 54.575 53.050 0.011 0.000 0.804 134 N CB -1.090 37.398 38.487 0.002 0.000 1.135 134 N HN 0.586 nan 8.380 nan 0.000 0.565 135 G N -0.485 108.339 108.800 0.040 0.000 2.932 135 G HA2 0.762 4.660 3.960 -0.103 0.000 0.283 135 G HA3 0.762 4.660 3.960 -0.103 0.000 0.283 135 G C -0.504 174.396 174.900 0.000 0.000 1.336 135 G CA -0.414 44.667 45.100 -0.032 0.000 1.056 135 G HN 0.081 nan 8.290 nan 0.000 0.522 136 I N 0.228 120.672 120.570 -0.210 0.000 2.436 136 I HA 0.491 4.599 4.170 -0.103 0.000 0.289 136 I C -1.258 174.652 176.117 -0.345 0.000 1.010 136 I CA -0.579 60.649 61.300 -0.120 0.000 1.098 136 I CB 1.442 39.372 38.000 -0.116 0.000 1.266 136 I HN 0.273 nan 8.210 nan 0.000 0.434 137 F N 4.426 124.337 119.950 -0.066 0.000 2.551 137 F HA 0.453 4.919 4.527 -0.102 0.000 0.316 137 F C 0.289 176.041 175.800 -0.080 0.000 1.089 137 F CA -1.116 56.828 58.000 -0.094 0.000 0.915 137 F CB 1.925 40.841 39.000 -0.140 0.000 1.186 137 F HN -0.020 nan 8.300 nan 0.000 0.456 138 V N 2.527 122.478 119.914 0.061 0.000 2.485 138 V HA -0.019 4.038 4.120 -0.103 0.000 0.287 138 V C 0.442 176.539 176.094 0.005 0.000 1.022 138 V CA 0.374 62.698 62.300 0.040 0.000 1.067 138 V CB 1.084 32.928 31.823 0.035 0.000 0.967 138 V HN 0.875 nan 8.190 nan 0.000 0.479 139 Q N 4.477 124.347 119.800 0.117 0.000 2.391 139 Q HA 0.341 4.618 4.340 -0.103 0.000 0.243 139 Q C -0.386 175.863 176.000 0.414 0.000 0.874 139 Q CA 0.430 56.379 55.803 0.242 0.000 0.950 139 Q CB 0.659 29.517 28.738 0.199 0.000 1.103 139 Q HN 0.599 nan 8.270 nan 0.000 0.544 140 L N 0.367 121.747 121.223 0.262 0.000 2.588 140 L HA 0.524 4.802 4.340 -0.103 0.000 0.263 140 L C -1.892 175.066 176.870 0.148 0.000 0.935 140 L CA -0.648 54.317 54.840 0.208 0.000 0.891 140 L CB 2.336 44.485 42.059 0.150 0.000 1.318 140 L HN -0.144 nan 8.230 nan 0.000 0.409 141 V N 4.811 124.805 119.914 0.132 0.000 2.357 141 V HA 0.501 4.559 4.120 -0.103 0.000 0.284 141 V C -0.152 175.983 176.094 0.069 0.000 1.018 141 V CA -0.751 61.605 62.300 0.093 0.000 0.841 141 V CB 1.418 33.296 31.823 0.092 0.000 0.991 141 V HN 0.670 nan 8.190 nan 0.000 0.437 142 Q N 2.690 122.523 119.800 0.055 0.000 2.373 142 Q HA 0.460 4.738 4.340 -0.103 0.000 0.255 142 Q C 0.468 176.488 176.000 0.034 0.000 0.980 142 Q CA -0.139 55.690 55.803 0.042 0.000 0.882 142 Q CB 1.414 30.174 28.738 0.036 0.000 1.249 142 Q HN 0.883 nan 8.270 nan 0.000 0.438 143 A N 3.382 126.219 122.820 0.029 0.000 2.540 143 A HA 0.002 4.260 4.320 -0.103 0.000 0.239 143 A C 0.438 178.033 177.584 0.020 0.000 1.061 143 A CA -0.133 51.918 52.037 0.023 0.000 0.758 143 A CB -0.117 18.895 19.000 0.019 0.000 0.991 143 A HN 0.862 nan 8.150 nan 0.000 0.502 144 N N -0.104 118.606 118.700 0.018 0.000 2.725 144 N HA -0.165 4.513 4.740 -0.103 0.000 0.251 144 N C 0.030 175.548 175.510 0.013 0.000 1.031 144 N CA 1.320 54.378 53.050 0.014 0.000 0.720 144 N CB -1.585 36.909 38.487 0.011 0.000 0.930 144 N HN 1.126 nan 8.380 nan 0.000 0.543 145 S N -2.148 113.561 115.700 0.015 0.000 2.689 145 S HA 0.705 5.113 4.470 -0.103 0.000 0.306 145 S C -1.805 172.802 174.600 0.011 0.000 1.104 145 S CA -1.393 56.815 58.200 0.014 0.000 0.973 145 S CB 2.986 66.197 63.200 0.019 0.000 1.121 145 S HN -0.238 nan 8.310 nan 0.000 0.523 146 P HA -0.081 nan 4.420 nan 0.000 0.216 146 P C 1.492 178.798 177.300 0.009 0.000 1.153 146 P CA 2.157 65.260 63.100 0.005 0.000 0.858 146 P CB -0.184 31.516 31.700 0.000 0.000 0.789 147 A N -0.233 122.595 122.820 0.014 0.000 1.930 147 A HA -0.160 4.098 4.320 -0.103 0.000 0.217 147 A C 2.380 179.978 177.584 0.023 0.000 1.175 147 A CA 2.102 54.151 52.037 0.020 0.000 0.627 147 A CB -1.563 17.454 19.000 0.028 0.000 0.815 147 A HN 0.330 nan 8.150 nan 0.000 0.443 148 S N -0.397 115.318 115.700 0.025 0.000 2.402 148 S HA -0.108 4.300 4.470 -0.103 0.000 0.229 148 S C 1.852 176.463 174.600 0.019 0.000 1.021 148 S CA 1.279 59.494 58.200 0.026 0.000 0.974 148 S CB -0.560 62.656 63.200 0.027 0.000 0.800 148 S HN 0.384 nan 8.310 nan 0.000 0.484 149 L N 2.478 123.710 121.223 0.014 0.000 2.079 149 L HA 0.032 4.310 4.340 -0.103 0.000 0.210 149 L C 2.333 179.208 176.870 0.008 0.000 1.081 149 L CA 1.893 56.739 54.840 0.009 0.000 0.752 149 L CB -0.516 41.546 42.059 0.006 0.000 0.896 149 L HN 0.465 nan 8.230 nan 0.000 0.433 150 V N -2.913 117.006 119.914 0.008 0.000 3.633 150 V HA 0.474 4.532 4.120 -0.103 0.000 0.283 150 V C 1.354 177.452 176.094 0.007 0.000 1.305 150 V CA 0.339 62.642 62.300 0.005 0.000 1.153 150 V CB -0.795 31.029 31.823 0.002 0.000 0.950 150 V HN 0.604 nan 8.190 nan 0.000 0.432 151 G N 0.510 109.318 108.800 0.013 0.000 2.132 151 G HA2 -0.209 3.689 3.960 -0.103 0.000 0.228 151 G HA3 -0.209 3.689 3.960 -0.103 0.000 0.228 151 G C -0.133 174.780 174.900 0.022 0.000 1.000 151 G CA 0.195 45.305 45.100 0.017 0.000 0.693 151 G HN 0.576 nan 8.290 nan 0.000 0.515 152 L N -0.056 121.182 121.223 0.025 0.000 2.426 152 L HA 0.538 4.816 4.340 -0.103 0.000 0.271 152 L C 1.148 178.052 176.870 0.057 0.000 1.169 152 L CA 0.036 54.895 54.840 0.033 0.000 0.836 152 L CB 0.564 42.641 42.059 0.029 0.000 1.112 152 L HN 0.220 nan 8.230 nan 0.000 0.465 153 R N 1.927 122.471 120.500 0.073 0.000 2.771 153 R HA 0.316 4.594 4.340 -0.103 0.000 0.274 153 R C -0.902 175.495 176.300 0.162 0.000 0.987 153 R CA -1.041 55.132 56.100 0.121 0.000 0.908 153 R CB 2.094 32.462 30.300 0.114 0.000 1.213 153 R HN 0.313 nan 8.270 nan 0.000 0.468 154 F N 1.492 121.483 119.950 0.068 0.000 2.579 154 F HA -0.030 4.438 4.527 -0.098 0.000 0.397 154 F C 1.319 177.191 175.800 0.119 0.000 1.027 154 F CA 2.459 60.513 58.000 0.089 0.000 1.217 154 F CB 0.326 39.368 39.000 0.071 0.000 0.986 154 F HN 0.888 nan 8.300 nan 0.000 0.551 155 G N 3.199 111.677 108.800 -0.536 0.000 2.199 155 G HA2 -0.286 3.612 3.960 -0.103 0.000 0.254 155 G HA3 -0.286 3.612 3.960 -0.103 0.000 0.254 155 G C 0.020 174.986 174.900 0.110 0.000 0.982 155 G CA 0.048 45.011 45.100 -0.228 0.000 0.632 155 G HN 0.714 nan 8.290 nan 0.000 0.529 156 D N 0.698 121.128 120.400 0.049 0.000 2.423 156 D HA 0.363 4.941 4.640 -0.103 0.000 0.238 156 D C 0.645 176.910 176.300 -0.058 0.000 1.142 156 D CA 0.436 54.447 54.000 0.017 0.000 0.884 156 D CB 0.703 41.497 40.800 -0.011 0.000 1.199 156 D HN 0.525 nan 8.370 nan 0.000 0.438 157 Q N 0.897 120.567 119.800 -0.217 0.000 2.271 157 Q HA 0.419 4.697 4.340 -0.103 0.000 0.258 157 Q C -1.343 174.417 176.000 -0.400 0.000 0.936 157 Q CA -0.802 54.628 55.803 -0.621 0.000 0.909 157 Q CB 1.201 29.526 28.738 -0.688 0.000 1.253 157 Q HN 0.174 nan 8.270 nan 0.000 0.440 158 V N 6.616 126.284 119.914 -0.409 0.000 2.333 158 V HA 0.126 4.184 4.120 -0.103 0.000 0.274 158 V C 0.951 176.857 176.094 -0.314 0.000 1.028 158 V CA -0.175 61.961 62.300 -0.273 0.000 0.851 158 V CB 0.964 32.670 31.823 -0.195 0.000 1.000 158 V HN 0.917 nan 8.190 nan 0.000 0.456 159 L N 2.699 123.768 121.223 -0.257 0.000 2.127 159 L HA 0.154 4.432 4.340 -0.103 0.000 0.203 159 L C 0.646 177.356 176.870 -0.268 0.000 1.080 159 L CA 0.951 55.638 54.840 -0.255 0.000 0.768 159 L CB 0.077 42.021 42.059 -0.191 0.000 0.924 159 L HN 0.602 nan 8.230 nan 0.000 0.444 160 Q N -0.713 118.961 119.800 -0.210 0.000 2.389 160 Q HA 0.609 4.887 4.340 -0.103 0.000 0.277 160 Q C -1.252 174.677 176.000 -0.118 0.000 1.082 160 Q CA -0.096 55.597 55.803 -0.184 0.000 0.810 160 Q CB 3.249 31.919 28.738 -0.114 0.000 1.374 160 Q HN 0.027 nan 8.270 nan 0.000 0.422 161 I N 2.129 122.662 120.570 -0.061 0.000 2.466 161 I HA 0.345 4.453 4.170 -0.103 0.000 0.289 161 I C -0.472 175.699 176.117 0.089 0.000 1.026 161 I CA -0.865 60.463 61.300 0.046 0.000 1.078 161 I CB 1.712 39.803 38.000 0.152 0.000 1.249 161 I HN 0.609 nan 8.210 nan 0.000 0.429 162 N N 5.093 123.829 118.700 0.061 0.000 2.708 162 N HA -0.224 4.454 4.740 -0.103 0.000 0.251 162 N C 0.938 176.480 175.510 0.054 0.000 1.017 162 N CA 1.413 54.499 53.050 0.059 0.000 0.742 162 N CB -0.796 37.737 38.487 0.077 0.000 0.943 162 N HN 1.188 nan 8.380 nan 0.000 0.539 163 G N -1.316 107.501 108.800 0.029 0.000 2.176 163 G HA2 -0.310 3.588 3.960 -0.103 0.000 0.253 163 G HA3 -0.310 3.588 3.960 -0.103 0.000 0.253 163 G C -0.213 174.701 174.900 0.023 0.000 0.979 163 G CA 0.462 45.573 45.100 0.018 0.000 0.641 163 G HN 0.539 nan 8.290 nan 0.000 0.530 164 E N 1.130 121.361 120.200 0.053 0.000 2.175 164 E HA 0.309 4.597 4.350 -0.103 0.000 0.278 164 E C -0.345 176.215 176.600 -0.065 0.000 0.969 164 E CA -0.917 55.534 56.400 0.086 0.000 0.796 164 E CB 0.642 30.510 29.700 0.280 0.000 1.104 164 E HN 0.241 nan 8.360 nan 0.000 0.395 165 N N 1.592 120.224 118.700 -0.113 0.000 2.447 165 N HA -0.050 4.628 4.740 -0.103 0.000 0.263 165 N C 0.313 175.390 175.510 -0.721 0.000 1.226 165 N CA 0.113 52.988 53.050 -0.291 0.000 0.906 165 N CB 0.606 38.985 38.487 -0.180 0.000 1.060 165 N HN 0.516 nan 8.380 nan 0.000 0.468 166 C N 0.911 119.628 119.300 -0.972 0.000 2.522 166 C HA 0.135 4.533 4.460 -0.103 0.000 0.271 166 C C 1.447 175.817 174.990 -1.034 0.000 1.425 166 C CA -0.625 57.438 59.018 -1.591 0.000 1.751 166 C CB -1.505 25.682 27.740 -0.922 0.000 1.775 166 C HN 0.728 nan 8.230 nan 0.000 0.557 167 A N 0.599 123.081 122.820 -0.564 0.000 2.548 167 A HA 0.412 4.670 4.320 -0.103 0.000 0.247 167 A C 1.478 178.975 177.584 -0.144 0.000 1.067 167 A CA 1.089 52.963 52.037 -0.272 0.000 0.757 167 A CB -0.549 18.350 19.000 -0.168 0.000 0.996 167 A HN 1.464 nan 8.150 nan 0.000 0.504 168 G N 1.299 110.079 108.800 -0.033 0.000 2.205 168 G HA2 -0.234 3.664 3.960 -0.103 0.000 0.261 168 G HA3 -0.234 3.664 3.960 -0.103 0.000 0.261 168 G C 0.047 175.089 174.900 0.237 0.000 0.980 168 G CA 0.274 45.426 45.100 0.087 0.000 0.632 168 G HN 0.789 nan 8.290 nan 0.000 0.533 169 W N 2.569 123.869 121.300 0.000 0.000 2.223 169 W HA 0.532 5.129 4.660 -0.104 0.000 0.334 169 W C 1.306 177.833 176.519 0.013 0.000 1.334 169 W CA -0.527 56.821 57.345 0.006 0.000 1.246 169 W CB 0.106 29.570 29.460 0.006 0.000 1.184 169 W HN 0.597 nan 8.180 nan 0.000 0.563 170 S N 1.013 116.846 115.700 0.221 0.000 2.593 170 S HA 0.113 4.521 4.470 -0.103 0.000 0.269 170 S C 1.141 175.829 174.600 0.146 0.000 1.334 170 S CA -0.126 58.155 58.200 0.134 0.000 1.015 170 S CB 1.245 64.484 63.200 0.066 0.000 0.912 170 S HN 0.368 nan 8.310 nan 0.000 0.541 171 S N 1.050 116.818 115.700 0.113 0.000 2.374 171 S HA -0.161 4.247 4.470 -0.103 0.000 0.227 171 S C 1.469 176.124 174.600 0.092 0.000 1.037 171 S CA 1.719 59.987 58.200 0.112 0.000 1.024 171 S CB -0.740 62.508 63.200 0.080 0.000 0.861 171 S HN 0.915 nan 8.310 nan 0.000 0.456 172 D N 1.120 121.545 120.400 0.042 0.000 2.097 172 D HA -0.105 4.473 4.640 -0.103 0.000 0.195 172 D C 2.001 178.314 176.300 0.023 0.000 0.989 172 D CA 1.183 55.187 54.000 0.007 0.000 0.827 172 D CB -0.162 40.626 40.800 -0.020 0.000 0.966 172 D HN 0.202 nan 8.370 nan 0.000 0.456 173 K N -0.092 120.300 120.400 -0.013 0.000 2.032 173 K HA -0.153 4.105 4.320 -0.103 0.000 0.209 173 K C 2.040 178.562 176.600 -0.131 0.000 1.048 173 K CA 1.273 57.479 56.287 -0.135 0.000 0.927 173 K CB -0.282 32.053 32.500 -0.275 0.000 0.712 173 K HN 0.138 nan 8.250 nan 0.000 0.441 174 A N 0.319 123.182 122.820 0.072 0.000 1.908 174 A HA -0.240 4.018 4.320 -0.103 0.000 0.218 174 A C 1.943 179.611 177.584 0.141 0.000 1.181 174 A CA 2.055 54.220 52.037 0.213 0.000 0.627 174 A CB -0.879 18.324 19.000 0.338 0.000 0.818 174 A HN 0.601 nan 8.150 nan 0.000 0.445 175 H N -0.205 118.887 119.070 0.037 0.000 2.353 175 H HA -0.078 4.415 4.556 -0.104 0.000 0.300 175 H C 2.047 177.369 175.328 -0.010 0.000 1.090 175 H CA 2.165 58.227 56.048 0.023 0.000 1.327 175 H CB -0.038 29.738 29.762 0.022 0.000 1.383 175 H HN 0.466 nan 8.280 nan 0.000 0.508 176 K N -0.380 120.086 120.400 0.110 0.000 2.009 176 K HA -0.129 4.129 4.320 -0.103 0.000 0.210 176 K C 2.222 178.784 176.600 -0.063 0.000 1.049 176 K CA 1.591 57.884 56.287 0.010 0.000 0.929 176 K CB -0.210 32.266 32.500 -0.040 0.000 0.714 176 K HN 0.130 nan 8.250 nan 0.000 0.440 177 V N 1.910 121.753 119.914 -0.118 0.000 2.407 177 V HA -0.222 3.836 4.120 -0.103 0.000 0.248 177 V C 2.224 178.302 176.094 -0.027 0.000 1.055 177 V CA 1.519 63.751 62.300 -0.114 0.000 1.049 177 V CB -0.398 31.305 31.823 -0.199 0.000 0.662 177 V HN 0.285 nan 8.190 nan 0.000 0.455 178 L N -0.691 120.521 121.223 -0.019 0.000 2.027 178 L HA -0.172 4.106 4.340 -0.103 0.000 0.206 178 L C 2.622 179.453 176.870 -0.064 0.000 1.074 178 L CA 1.670 56.493 54.840 -0.028 0.000 0.745 178 L CB -0.566 41.465 42.059 -0.048 0.000 0.898 178 L HN 0.257 nan 8.230 nan 0.000 0.433 179 K N -0.063 120.271 120.400 -0.110 0.000 2.057 179 K HA -0.189 4.069 4.320 -0.103 0.000 0.207 179 K C 1.774 178.352 176.600 -0.037 0.000 1.049 179 K CA 1.290 57.521 56.287 -0.094 0.000 0.931 179 K CB -0.030 32.404 32.500 -0.110 0.000 0.714 179 K HN 0.407 nan 8.250 nan 0.000 0.440 180 Q N 0.026 119.813 119.800 -0.022 0.000 2.373 180 Q HA 0.136 4.414 4.340 -0.103 0.000 0.206 180 Q C -0.316 175.708 176.000 0.040 0.000 0.942 180 Q CA -0.406 55.402 55.803 0.008 0.000 0.953 180 Q CB 0.615 29.350 28.738 -0.005 0.000 1.022 180 Q HN 0.164 nan 8.270 nan 0.000 0.502 181 A N 1.080 123.918 122.820 0.030 0.000 2.444 181 A HA 0.112 4.370 4.320 -0.103 0.000 0.273 181 A C -0.421 177.218 177.584 0.091 0.000 1.136 181 A CA -0.311 51.763 52.037 0.062 0.000 0.799 181 A CB -0.291 18.729 19.000 0.032 0.000 1.081 181 A HN 0.329 nan 8.150 nan 0.000 0.509 182 F N 3.387 123.333 119.950 -0.007 0.000 2.563 182 F HA 0.411 4.876 4.527 -0.103 0.000 0.363 182 F C 1.123 176.921 175.800 -0.004 0.000 1.123 182 F CA 1.553 59.550 58.000 -0.006 0.000 1.307 182 F CB 0.179 39.176 39.000 -0.004 0.000 1.115 182 F HN 1.362 nan 8.300 nan 0.000 0.592 183 G N 5.320 113.650 108.800 -0.783 0.000 2.698 183 G HA2 -0.195 3.703 3.960 -0.103 0.000 0.225 183 G HA3 -0.195 3.703 3.960 -0.103 0.000 0.225 183 G C 0.173 174.924 174.900 -0.249 0.000 1.345 183 G CA -0.008 44.761 45.100 -0.551 0.000 0.871 183 G HN 0.622 nan 8.290 nan 0.000 0.540 184 E N 0.033 120.137 120.200 -0.160 0.000 2.431 184 E HA 0.084 4.372 4.350 -0.103 0.000 0.200 184 E C 0.839 177.403 176.600 -0.059 0.000 0.995 184 E CA 0.417 56.756 56.400 -0.103 0.000 0.915 184 E CB 0.586 30.233 29.700 -0.088 0.000 0.930 184 E HN 0.416 nan 8.360 nan 0.000 0.496 185 K N 1.208 121.583 120.400 -0.043 0.000 2.182 185 K HA 0.490 4.748 4.320 -0.103 0.000 0.262 185 K C -0.501 176.096 176.600 -0.005 0.000 0.957 185 K CA -0.327 55.949 56.287 -0.018 0.000 0.842 185 K CB 1.930 34.425 32.500 -0.009 0.000 1.099 185 K HN -0.126 nan 8.250 nan 0.000 0.438 186 I N 2.207 122.777 120.570 -0.000 0.000 2.406 186 I HA 0.215 4.323 4.170 -0.103 0.000 0.290 186 I C 0.086 176.210 176.117 0.012 0.000 0.999 186 I CA -0.514 60.793 61.300 0.013 0.000 1.124 186 I CB 2.084 40.092 38.000 0.012 0.000 1.289 186 I HN 0.574 nan 8.210 nan 0.000 0.441 190 I N 2.533 123.049 120.570 -0.089 0.000 2.474 190 I HA 0.535 4.643 4.170 -0.103 0.000 0.294 190 I C 0.341 176.396 176.117 -0.102 0.000 1.005 190 I CA -0.949 60.291 61.300 -0.101 0.000 1.113 190 I CB 1.955 39.913 38.000 -0.069 0.000 1.289 190 I HN 0.583 nan 8.210 nan 0.000 0.436 191 R N 4.434 124.857 120.500 -0.129 0.000 2.265 191 R HA 0.302 4.580 4.340 -0.103 0.000 0.328 191 R C -0.932 175.310 176.300 -0.096 0.000 0.969 191 R CA -0.602 55.429 56.100 -0.116 0.000 0.832 191 R CB 0.803 31.017 30.300 -0.144 0.000 1.139 191 R HN 0.472 nan 8.270 nan 0.000 0.457 192 D N 3.134 123.493 120.400 -0.068 0.000 2.443 192 D HA -0.050 4.528 4.640 -0.103 0.000 0.239 192 D C 0.122 176.399 176.300 -0.038 0.000 1.136 192 D CA 0.192 54.168 54.000 -0.040 0.000 0.879 192 D CB 0.608 41.391 40.800 -0.027 0.000 1.195 192 D HN 0.446 nan 8.370 nan 0.000 0.443 193 R N 3.266 123.767 120.500 0.002 0.000 4.642 193 R HA -0.147 4.131 4.340 -0.103 0.000 0.146 193 R C -1.410 174.876 176.300 -0.023 0.000 0.272 193 R CA -0.414 55.708 56.100 0.036 0.000 0.889 193 R CB 0.239 30.581 30.300 0.069 0.000 0.978 193 R HN 0.312 nan 8.270 nan 0.000 0.252 194 P HA -0.094 nan 4.420 nan 0.000 0.222 194 P C -0.302 176.642 177.300 -0.592 0.000 1.153 194 P CA 1.072 63.931 63.100 -0.402 0.000 0.798 194 P CB 0.201 31.541 31.700 -0.600 0.000 0.796 195 F N 0.834 120.866 119.950 0.135 0.000 2.347 195 F HA 0.519 4.984 4.527 -0.104 0.000 0.366 195 F C 0.513 176.364 175.800 0.084 0.000 1.107 195 F CA -1.116 56.952 58.000 0.114 0.000 1.058 195 F CB 1.132 40.230 39.000 0.164 0.000 1.236 195 F HN -0.160 nan 8.300 nan 0.000 0.456 196 E N 2.934 123.253 120.200 0.198 0.000 2.388 196 E HA 0.530 4.818 4.350 -0.103 0.000 0.289 196 E C -1.708 174.951 176.600 0.098 0.000 0.944 196 E CA -0.862 55.616 56.400 0.131 0.000 0.792 196 E CB 1.624 31.377 29.700 0.089 0.000 1.239 196 E HN 0.525 nan 8.360 nan 0.000 0.412 197 R N 2.007 122.554 120.500 0.079 0.000 2.538 197 R HA 0.479 4.757 4.340 -0.103 0.000 0.292 197 R C -1.688 174.623 176.300 0.019 0.000 1.008 197 R CA -0.249 55.877 56.100 0.043 0.000 0.896 197 R CB 2.235 32.555 30.300 0.033 0.000 1.187 197 R HN 0.407 nan 8.270 nan 0.000 0.440 198 T N 5.497 120.058 114.554 0.010 0.000 2.770 198 T HA 0.564 4.852 4.350 -0.103 0.000 0.283 198 T C -0.347 174.347 174.700 -0.009 0.000 0.988 198 T CA -0.345 61.756 62.100 0.002 0.000 0.957 198 T CB 0.425 69.300 68.868 0.011 0.000 0.930 198 T HN 0.408 nan 8.240 nan 0.000 0.443 199 I N 2.528 123.085 120.570 -0.021 0.000 2.465 199 I HA 0.385 4.492 4.170 -0.103 0.000 0.291 199 I C 0.571 176.684 176.117 -0.007 0.000 1.014 199 I CA -0.589 60.697 61.300 -0.023 0.000 1.093 199 I CB 2.314 40.283 38.000 -0.052 0.000 1.267 199 I HN 0.497 nan 8.210 nan 0.000 0.431 203 K N 2.490 123.017 120.400 0.213 0.000 2.448 203 K HA 0.124 4.382 4.320 -0.103 0.000 0.278 203 K C 0.040 176.764 176.600 0.206 0.000 1.009 203 K CA 0.661 57.029 56.287 0.135 0.000 0.995 203 K CB 0.388 32.922 32.500 0.057 0.000 0.917 203 K HN 0.787 nan 8.250 nan 0.000 0.481 204 D N 0.341 120.816 120.400 0.126 0.000 2.440 204 D HA -0.021 4.557 4.640 -0.103 0.000 0.282 204 D C 0.747 177.094 176.300 0.078 0.000 1.189 204 D CA -0.345 53.727 54.000 0.120 0.000 1.105 204 D CB -0.263 40.588 40.800 0.084 0.000 1.173 204 D HN 0.321 nan 8.370 nan 0.000 0.577 205 S N -2.179 113.559 115.700 0.064 0.000 2.593 205 S HA -0.024 4.384 4.470 -0.103 0.000 0.217 205 S C 1.566 176.200 174.600 0.057 0.000 0.966 205 S CA 0.472 58.701 58.200 0.048 0.000 0.914 205 S CB -1.274 61.948 63.200 0.038 0.000 0.776 205 S HN 0.644 nan 8.310 nan 0.000 0.523 206 T N -1.035 113.565 114.554 0.077 0.000 3.139 206 T HA 0.146 4.434 4.350 -0.103 0.000 0.267 206 T C 1.723 176.536 174.700 0.188 0.000 1.164 206 T CA 0.612 62.790 62.100 0.129 0.000 1.075 206 T CB -1.390 67.554 68.868 0.127 0.000 0.904 206 T HN 0.878 nan 8.240 nan 0.000 0.540 207 G N 0.889 109.727 108.800 0.064 0.000 2.429 207 G HA2 -0.293 3.605 3.960 -0.103 0.000 0.314 207 G HA3 -0.293 3.605 3.960 -0.103 0.000 0.314 207 G C -0.006 174.800 174.900 -0.157 0.000 0.957 207 G CA 1.125 46.198 45.100 -0.044 0.000 0.806 207 G HN 0.795 nan 8.290 nan 0.000 0.511 208 H N -2.926 116.140 119.070 -0.008 0.000 2.771 208 H HA 0.492 4.980 4.556 -0.113 0.000 0.367 208 H C 1.206 176.523 175.328 -0.018 0.000 1.172 208 H CA -0.242 55.786 56.048 -0.033 0.000 1.186 208 H CB 1.860 31.586 29.762 -0.061 0.000 1.790 208 H HN 0.256 nan 8.280 nan 0.000 0.556 209 V N -1.158 118.820 119.914 0.106 0.000 3.052 209 V HA 0.358 4.416 4.120 -0.103 0.000 0.254 209 V C 1.032 177.199 176.094 0.121 0.000 1.100 209 V CA 0.954 63.315 62.300 0.100 0.000 1.112 209 V CB -0.184 31.726 31.823 0.144 0.000 0.738 209 V HN 1.075 nan 8.190 nan 0.000 0.469 210 G N 0.677 109.533 108.800 0.093 0.000 2.337 210 G HA2 -0.063 3.835 3.960 -0.103 0.000 0.134 210 G HA3 -0.063 3.835 3.960 -0.103 0.000 0.134 210 G C -0.499 174.516 174.900 0.192 0.000 1.052 210 G CA -0.137 45.020 45.100 0.094 0.000 0.737 210 G HN 1.602 nan 8.290 nan 0.000 0.485 211 F N -0.812 119.174 119.950 0.060 0.000 2.619 211 F HA 0.855 5.326 4.527 -0.095 0.000 0.308 211 F C -0.752 175.113 175.800 0.108 0.000 1.097 211 F CA -2.110 55.933 58.000 0.071 0.000 0.953 211 F CB 1.125 40.170 39.000 0.075 0.000 1.287 211 F HN -0.003 nan 8.300 nan 0.000 0.446 212 I N 3.585 124.325 120.570 0.285 0.000 2.498 212 I HA 0.560 4.668 4.170 -0.103 0.000 0.301 212 I C -0.428 175.950 176.117 0.436 0.000 0.984 212 I CA -0.906 60.501 61.300 0.178 0.000 1.204 212 I CB 1.339 39.359 38.000 0.034 0.000 1.362 212 I HN 0.854 nan 8.210 nan 0.000 0.471 213 F N 1.535 121.599 119.950 0.191 0.000 2.643 213 F HA 0.905 5.429 4.527 -0.004 0.000 0.314 213 F C -0.493 175.359 175.800 0.088 0.000 1.096 213 F CA -0.972 57.133 58.000 0.176 0.000 0.953 213 F CB 1.396 40.556 39.000 0.266 0.000 1.345 213 F HN 0.466 nan 8.300 nan 0.000 0.468 214 K N 0.873 121.384 120.400 0.185 0.000 2.550 214 K HA 0.581 4.839 4.320 -0.103 0.000 0.252 214 K C -0.527 176.161 176.600 0.147 0.000 0.943 214 K CA -0.722 55.600 56.287 0.059 0.000 0.806 214 K CB 0.608 33.109 32.500 0.001 0.000 1.289 214 K HN 0.876 nan 8.250 nan 0.000 0.435 215 N N 0.398 119.178 118.700 0.133 0.000 2.725 215 N HA -0.190 4.488 4.740 -0.103 0.000 0.249 215 N C 1.016 176.606 175.510 0.133 0.000 1.103 215 N CA 3.036 56.154 53.050 0.113 0.000 0.707 215 N CB -1.314 37.215 38.487 0.069 0.000 1.043 215 N HN 2.238 nan 8.380 nan 0.000 0.553 216 G N -1.694 107.247 108.800 0.235 0.000 2.162 216 G HA2 -0.356 3.542 3.960 -0.103 0.000 0.260 216 G HA3 -0.356 3.542 3.960 -0.103 0.000 0.260 216 G C -0.102 174.847 174.900 0.082 0.000 0.976 216 G CA 0.824 45.996 45.100 0.121 0.000 0.655 216 G HN 0.539 nan 8.290 nan 0.000 0.533 217 K N -0.092 120.408 120.400 0.166 0.000 2.345 217 K HA 0.636 4.894 4.320 -0.103 0.000 0.255 217 K C 0.401 177.116 176.600 0.192 0.000 0.934 217 K CA -1.029 55.328 56.287 0.117 0.000 0.801 217 K CB 1.988 34.534 32.500 0.077 0.000 1.137 217 K HN 0.194 nan 8.250 nan 0.000 0.424 218 I N 2.503 123.143 120.570 0.117 0.000 2.618 218 I HA -0.084 4.024 4.170 -0.103 0.000 0.284 218 I C 1.314 177.506 176.117 0.126 0.000 1.146 218 I CA 0.523 61.902 61.300 0.131 0.000 1.425 218 I CB 0.678 38.630 38.000 -0.081 0.000 1.383 218 I HN 0.869 nan 8.210 nan 0.000 0.562 219 T N -0.271 114.378 114.554 0.159 0.000 2.964 219 T HA 0.184 4.472 4.350 -0.103 0.000 0.250 219 T C 0.421 175.168 174.700 0.078 0.000 0.982 219 T CA 0.156 62.315 62.100 0.098 0.000 0.959 219 T CB 0.326 69.242 68.868 0.080 0.000 1.141 219 T HN 0.630 nan 8.240 nan 0.000 0.494 220 S N 0.815 116.579 115.700 0.106 0.000 2.570 220 S HA 0.744 5.152 4.470 -0.103 0.000 0.270 220 S C -1.635 173.032 174.600 0.112 0.000 1.149 220 S CA -1.077 57.169 58.200 0.077 0.000 0.837 220 S CB 1.711 64.939 63.200 0.048 0.000 1.124 220 S HN 0.177 nan 8.310 nan 0.000 0.465 221 I N 2.315 122.930 120.570 0.074 0.000 2.378 221 I HA 0.382 4.490 4.170 -0.103 0.000 0.291 221 I C -0.209 175.942 176.117 0.055 0.000 0.992 221 I CA -0.925 60.425 61.300 0.084 0.000 1.154 221 I CB 1.519 39.542 38.000 0.038 0.000 1.315 221 I HN 0.576 nan 8.210 nan 0.000 0.448 222 V N 6.240 126.189 119.914 0.060 0.000 2.555 222 V HA 0.083 4.141 4.120 -0.103 0.000 0.286 222 V C 0.831 176.935 176.094 0.018 0.000 1.044 222 V CA -0.631 61.684 62.300 0.025 0.000 1.026 222 V CB 0.811 32.641 31.823 0.011 0.000 0.981 222 V HN 0.712 nan 8.190 nan 0.000 0.480 223 K N 3.939 124.343 120.400 0.007 0.000 2.489 223 K HA -0.018 4.240 4.320 -0.103 0.000 0.278 223 K C 0.219 176.820 176.600 0.002 0.000 1.000 223 K CA 0.265 56.554 56.287 0.003 0.000 1.012 223 K CB 0.039 32.539 32.500 -0.000 0.000 0.903 223 K HN 0.817 nan 8.250 nan 0.000 0.485 224 D N 1.015 121.415 120.400 -0.000 0.000 2.981 224 D HA -0.160 4.418 4.640 -0.103 0.000 0.223 224 D C -0.600 175.697 176.300 -0.006 0.000 1.151 224 D CA 1.563 55.562 54.000 -0.003 0.000 0.827 224 D CB -1.411 39.389 40.800 -0.000 0.000 1.101 224 D HN 0.607 nan 8.370 nan 0.000 0.426 225 S N -2.397 113.300 115.700 -0.005 0.000 2.722 225 S HA 0.603 5.011 4.470 -0.103 0.000 0.292 225 S C 1.317 175.896 174.600 -0.034 0.000 1.135 225 S CA 0.130 58.326 58.200 -0.006 0.000 1.003 225 S CB 2.330 65.543 63.200 0.022 0.000 1.067 225 S HN -0.039 nan 8.310 nan 0.000 0.546 226 S N 0.605 116.263 115.700 -0.070 0.000 2.399 226 S HA -0.088 4.320 4.470 -0.103 0.000 0.231 226 S C 1.995 176.569 174.600 -0.044 0.000 1.022 226 S CA 1.346 59.470 58.200 -0.127 0.000 0.983 226 S CB -1.183 61.880 63.200 -0.228 0.000 0.803 226 S HN 0.950 nan 8.310 nan 0.000 0.480 227 A N 1.282 124.117 122.820 0.025 0.000 1.902 227 A HA 0.198 4.456 4.320 -0.103 0.000 0.217 227 A C 2.465 180.052 177.584 0.006 0.000 1.181 227 A CA 1.795 53.861 52.037 0.048 0.000 0.623 227 A CB -1.382 17.712 19.000 0.157 0.000 0.818 227 A HN 0.726 nan 8.150 nan 0.000 0.443 228 A N 0.003 122.827 122.820 0.007 0.000 1.865 228 A HA -0.209 4.049 4.320 -0.103 0.000 0.217 228 A C 2.246 179.817 177.584 -0.021 0.000 1.191 228 A CA 1.661 53.693 52.037 -0.008 0.000 0.623 228 A CB -0.531 18.467 19.000 -0.003 0.000 0.826 228 A HN 0.549 nan 8.150 nan 0.000 0.444 229 R N -0.451 120.031 120.500 -0.029 0.000 2.120 229 R HA -0.047 4.230 4.340 -0.103 0.000 0.234 229 R C 0.732 177.014 176.300 -0.031 0.000 1.123 229 R CA 1.287 57.368 56.100 -0.032 0.000 0.975 229 R CB -0.242 30.030 30.300 -0.046 0.000 0.866 229 R HN 0.500 nan 8.270 nan 0.000 0.446 230 N N -0.222 118.456 118.700 -0.036 0.000 2.235 230 N HA 0.036 4.714 4.740 -0.103 0.000 0.209 230 N C 0.350 175.833 175.510 -0.045 0.000 1.122 230 N CA 0.670 53.700 53.050 -0.034 0.000 0.845 230 N CB 1.396 39.864 38.487 -0.032 0.000 1.004 230 N HN 0.317 nan 8.380 nan 0.000 0.499 231 G N 1.689 110.460 108.800 -0.047 0.000 2.273 231 G HA2 -0.280 3.618 3.960 -0.103 0.000 0.280 231 G HA3 -0.280 3.618 3.960 -0.103 0.000 0.280 231 G C 0.024 174.863 174.900 -0.101 0.000 1.047 231 G CA -0.004 45.059 45.100 -0.063 0.000 0.869 231 G HN 0.321 nan 8.290 nan 0.000 0.502 232 L N -0.358 120.800 121.223 -0.107 0.000 2.483 232 L HA 0.630 4.908 4.340 -0.103 0.000 0.276 232 L C 0.541 177.294 176.870 -0.194 0.000 1.213 232 L CA 0.191 54.928 54.840 -0.171 0.000 0.843 232 L CB 0.553 42.506 42.059 -0.176 0.000 1.107 232 L HN 0.227 nan 8.230 nan 0.000 0.487 233 L N 3.345 124.384 121.223 -0.306 0.000 2.362 233 L HA 0.527 4.805 4.340 -0.103 0.000 0.271 233 L C 0.331 177.050 176.870 -0.252 0.000 1.002 233 L CA -0.861 53.773 54.840 -0.343 0.000 0.818 233 L CB 1.939 43.602 42.059 -0.660 0.000 1.298 233 L HN 0.743 nan 8.230 nan 0.000 0.420 234 T N -2.085 112.417 114.554 -0.087 0.000 2.754 234 T HA 0.241 4.529 4.350 -0.103 0.000 0.286 234 T C 0.343 175.154 174.700 0.185 0.000 0.997 234 T CA -0.470 61.645 62.100 0.025 0.000 0.982 234 T CB 0.785 69.670 68.868 0.028 0.000 1.027 234 T HN 0.606 nan 8.240 nan 0.000 0.529 235 E N -0.486 119.788 120.200 0.124 0.000 2.440 235 E HA -0.179 4.109 4.350 -0.103 0.000 0.246 235 E C -0.937 175.667 176.600 0.007 0.000 1.165 235 E CA 0.964 57.405 56.400 0.068 0.000 0.726 235 E CB -2.160 27.547 29.700 0.011 0.000 1.271 235 E HN 0.780 nan 8.360 nan 0.000 0.397 236 H N -0.550 118.462 119.070 -0.097 0.000 2.637 236 H HA 0.448 4.940 4.556 -0.106 0.000 0.363 236 H C 0.126 175.401 175.328 -0.088 0.000 1.131 236 H CA -0.962 55.016 56.048 -0.117 0.000 1.183 236 H CB 1.036 30.720 29.762 -0.131 0.000 1.637 236 H HN -0.037 nan 8.280 nan 0.000 0.531 237 N N 2.243 120.943 118.700 -0.001 0.000 2.514 237 N HA 0.177 4.855 4.740 -0.103 0.000 0.277 237 N C -0.153 175.344 175.510 -0.023 0.000 1.126 237 N CA -0.189 52.858 53.050 -0.004 0.000 0.978 237 N CB 1.206 39.709 38.487 0.027 0.000 1.106 237 N HN 0.472 nan 8.380 nan 0.000 0.461 238 I N 1.509 122.029 120.570 -0.083 0.000 2.416 238 I HA 0.053 4.161 4.170 -0.103 0.000 0.288 238 I C 0.934 176.980 176.117 -0.118 0.000 1.051 238 I CA -0.420 60.808 61.300 -0.119 0.000 1.375 238 I CB 0.493 38.378 38.000 -0.191 0.000 1.407 238 I HN 0.520 nan 8.210 nan 0.000 0.516 239 C N 4.072 123.332 119.300 -0.068 0.000 2.464 239 C HA 0.223 4.621 4.460 -0.103 0.000 0.348 239 C C 0.703 175.667 174.990 -0.044 0.000 1.367 239 C CA 0.064 59.049 59.018 -0.056 0.000 2.012 239 C CB -0.537 27.249 27.740 0.076 0.000 2.434 239 C HN 0.731 nan 8.230 nan 0.000 0.536 240 E N -0.466 119.719 120.200 -0.025 0.000 2.356 240 E HA 0.672 4.959 4.350 -0.103 0.000 0.275 240 E C -1.270 175.316 176.600 -0.024 0.000 0.904 240 E CA -0.067 56.322 56.400 -0.018 0.000 0.757 240 E CB 1.659 31.363 29.700 0.006 0.000 1.232 240 E HN 0.191 nan 8.360 nan 0.000 0.442 241 I N 2.494 123.053 120.570 -0.019 0.000 2.447 241 I HA 0.319 4.427 4.170 -0.103 0.000 0.287 241 I C -0.570 175.547 176.117 0.001 0.000 1.023 241 I CA -0.863 60.432 61.300 -0.009 0.000 1.083 241 I CB 1.463 39.455 38.000 -0.012 0.000 1.245 241 I HN 0.442 nan 8.210 nan 0.000 0.434 242 N N 5.163 123.868 118.700 0.008 0.000 2.705 242 N HA -0.204 4.473 4.740 -0.103 0.000 0.255 242 N C 1.021 176.535 175.510 0.007 0.000 1.008 242 N CA 1.341 54.397 53.050 0.010 0.000 0.742 242 N CB -0.806 37.687 38.487 0.010 0.000 0.906 242 N HN 1.190 nan 8.380 nan 0.000 0.541 243 G N -0.858 107.947 108.800 0.008 0.000 2.220 243 G HA2 -0.395 3.503 3.960 -0.103 0.000 0.269 243 G HA3 -0.395 3.503 3.960 -0.103 0.000 0.269 243 G C -0.002 174.902 174.900 0.008 0.000 0.977 243 G CA 0.838 45.944 45.100 0.009 0.000 0.634 243 G HN 0.645 nan 8.290 nan 0.000 0.539 244 Q N 0.560 120.362 119.800 0.003 0.000 2.294 244 Q HA 0.425 4.703 4.340 -0.103 0.000 0.257 244 Q C 0.367 176.364 176.000 -0.006 0.000 0.955 244 Q CA -0.742 55.061 55.803 0.000 0.000 0.936 244 Q CB 0.408 29.144 28.738 -0.003 0.000 1.188 244 Q HN 0.329 nan 8.270 nan 0.000 0.420 245 N N 2.615 121.314 118.700 -0.002 0.000 2.411 245 N HA -0.059 4.619 4.740 -0.103 0.000 0.261 245 N C 0.001 175.492 175.510 -0.032 0.000 1.248 245 N CA 0.245 53.288 53.050 -0.011 0.000 0.885 245 N CB 1.076 39.566 38.487 0.004 0.000 1.062 245 N HN 0.444 nan 8.380 nan 0.000 0.471 246 V N 1.924 121.802 119.914 -0.061 0.000 3.380 246 V HA 0.381 4.439 4.120 -0.103 0.000 0.307 246 V C 0.622 176.647 176.094 -0.115 0.000 1.434 246 V CA -0.544 61.710 62.300 -0.076 0.000 1.075 246 V CB -0.328 31.444 31.823 -0.085 0.000 0.954 246 V HN 0.417 nan 8.190 nan 0.000 0.444 247 I N 2.951 123.424 120.570 -0.162 0.000 2.683 247 I HA 0.425 4.532 4.170 -0.103 0.000 0.286 247 I C 1.650 177.689 176.117 -0.130 0.000 1.175 247 I CA 1.837 62.988 61.300 -0.249 0.000 1.429 247 I CB -0.057 37.706 38.000 -0.396 0.000 1.371 247 I HN 0.571 nan 8.210 nan 0.000 0.569 248 G N 5.539 114.273 108.800 -0.110 0.000 2.199 248 G HA2 -0.227 3.671 3.960 -0.103 0.000 0.254 248 G HA3 -0.227 3.671 3.960 -0.103 0.000 0.254 248 G C 0.306 175.194 174.900 -0.020 0.000 0.982 248 G CA -0.300 44.774 45.100 -0.043 0.000 0.632 248 G HN 0.469 nan 8.290 nan 0.000 0.529 249 L N 0.469 121.677 121.223 -0.025 0.000 2.418 249 L HA 0.425 4.703 4.340 -0.103 0.000 0.265 249 L C 0.991 177.875 176.870 0.024 0.000 1.143 249 L CA -0.619 54.222 54.840 0.001 0.000 0.809 249 L CB 0.698 42.755 42.059 -0.002 0.000 1.124 249 L HN 0.086 nan 8.230 nan 0.000 0.456 250 K N 0.836 121.260 120.400 0.040 0.000 2.258 250 K HA 0.027 4.285 4.320 -0.103 0.000 0.264 250 K C 0.366 177.033 176.600 0.111 0.000 1.007 250 K CA -0.640 55.684 56.287 0.061 0.000 0.941 250 K CB 0.674 33.203 32.500 0.047 0.000 0.966 250 K HN 0.411 nan 8.250 nan 0.000 0.480 251 D N 0.688 121.177 120.400 0.148 0.000 2.158 251 D HA -0.185 4.393 4.640 -0.103 0.000 0.197 251 D C 1.836 178.272 176.300 0.226 0.000 0.995 251 D CA 1.898 56.063 54.000 0.275 0.000 0.846 251 D CB -0.211 40.669 40.800 0.134 0.000 0.941 251 D HN 0.598 nan 8.370 nan 0.000 0.456 252 S N -0.136 115.630 115.700 0.110 0.000 2.402 252 S HA -0.155 4.253 4.470 -0.103 0.000 0.229 252 S C 1.871 176.527 174.600 0.093 0.000 1.021 252 S CA 0.701 58.950 58.200 0.082 0.000 0.974 252 S CB -0.314 62.911 63.200 0.041 0.000 0.800 252 S HN 0.298 nan 8.310 nan 0.000 0.484 253 Q N 0.801 120.652 119.800 0.086 0.000 2.083 253 Q HA 0.109 4.387 4.340 -0.103 0.000 0.198 253 Q C 2.225 178.267 176.000 0.069 0.000 0.969 253 Q CA 1.498 57.339 55.803 0.063 0.000 0.838 253 Q CB -0.433 28.330 28.738 0.042 0.000 0.900 253 Q HN 0.601 nan 8.270 nan 0.000 0.436 254 I N 0.772 121.402 120.570 0.099 0.000 2.179 254 I HA -0.288 3.820 4.170 -0.103 0.000 0.242 254 I C 2.453 178.643 176.117 0.122 0.000 1.088 254 I CA 1.027 62.360 61.300 0.055 0.000 1.357 254 I CB -0.472 37.497 38.000 -0.052 0.000 1.051 254 I HN 0.161 nan 8.210 nan 0.000 0.409 255 A N 0.588 123.583 122.820 0.291 0.000 1.940 255 A HA -0.243 4.015 4.320 -0.103 0.000 0.219 255 A C 1.929 179.579 177.584 0.110 0.000 1.176 255 A CA 2.154 54.345 52.037 0.257 0.000 0.631 255 A CB -0.585 18.544 19.000 0.214 0.000 0.814 255 A HN 0.360 nan 8.150 nan 0.000 0.446 256 D N -0.034 120.413 120.400 0.079 0.000 2.117 256 D HA -0.095 4.483 4.640 -0.103 0.000 0.198 256 D C 1.820 178.134 176.300 0.023 0.000 0.982 256 D CA 1.056 55.080 54.000 0.039 0.000 0.828 256 D CB -0.375 40.444 40.800 0.032 0.000 0.967 256 D HN 0.516 nan 8.370 nan 0.000 0.464 257 I N 0.517 121.101 120.570 0.023 0.000 2.208 257 I HA -0.248 3.859 4.170 -0.103 0.000 0.245 257 I C 2.344 178.463 176.117 0.003 0.000 1.097 257 I CA 0.724 62.029 61.300 0.008 0.000 1.363 257 I CB -0.098 37.904 38.000 0.002 0.000 1.051 257 I HN -0.015 nan 8.210 nan 0.000 0.413 258 L N -0.511 120.717 121.223 0.009 0.000 2.056 258 L HA -0.194 4.084 4.340 -0.103 0.000 0.207 258 L C 2.665 179.510 176.870 -0.041 0.000 1.078 258 L CA 1.158 55.995 54.840 -0.006 0.000 0.749 258 L CB -0.483 41.578 42.059 0.003 0.000 0.901 258 L HN 0.149 nan 8.230 nan 0.000 0.433 259 S N -0.726 114.951 115.700 -0.038 0.000 2.368 259 S HA -0.168 4.240 4.470 -0.103 0.000 0.225 259 S C 2.007 176.573 174.600 -0.057 0.000 1.030 259 S CA 1.887 60.043 58.200 -0.074 0.000 0.999 259 S CB -0.291 62.885 63.200 -0.041 0.000 0.844 259 S HN 0.640 nan 8.310 nan 0.000 0.459 260 T N -0.576 113.960 114.554 -0.029 0.000 3.055 260 T HA 0.118 4.406 4.350 -0.103 0.000 0.265 260 T C 0.974 175.661 174.700 -0.020 0.000 1.111 260 T CA 0.364 62.451 62.100 -0.022 0.000 1.118 260 T CB -0.246 68.615 68.868 -0.011 0.000 0.909 260 T HN 0.171 nan 8.240 nan 0.000 0.501 261 S N 1.050 116.738 115.700 -0.020 0.000 2.563 261 S HA 0.438 4.846 4.470 -0.103 0.000 0.284 261 S C 1.185 175.777 174.600 -0.014 0.000 1.331 261 S CA -0.245 57.948 58.200 -0.011 0.000 1.047 261 S CB -0.232 62.965 63.200 -0.004 0.000 0.859 261 S HN 0.713 nan 8.310 nan 0.000 0.514 262 G N 3.314 112.111 108.800 -0.006 0.000 2.846 262 G HA2 0.053 3.951 3.960 -0.103 0.000 0.257 262 G HA3 0.053 3.951 3.960 -0.103 0.000 0.257 262 G C 1.062 175.965 174.900 0.004 0.000 1.253 262 G CA 0.184 45.281 45.100 -0.004 0.000 0.918 262 G HN 0.807 nan 8.290 nan 0.000 0.597 263 T N -0.545 114.012 114.554 0.006 0.000 2.746 263 T HA -0.099 4.189 4.350 -0.103 0.000 0.267 263 T C 1.321 176.057 174.700 0.061 0.000 1.039 263 T CA 0.946 63.060 62.100 0.024 0.000 1.142 263 T CB -0.112 68.754 68.868 -0.005 0.000 0.866 263 T HN 0.178 nan 8.240 nan 0.000 0.444 264 V N 2.983 122.925 119.914 0.046 0.000 2.455 264 V HA 0.261 4.319 4.120 -0.103 0.000 0.273 264 V C -0.161 175.966 176.094 0.056 0.000 1.045 264 V CA -0.418 61.921 62.300 0.066 0.000 0.976 264 V CB 0.994 32.841 31.823 0.041 0.000 0.993 264 V HN 0.071 nan 8.190 nan 0.000 0.475 265 V N 4.396 124.353 119.914 0.071 0.000 2.350 265 V HA 0.379 4.437 4.120 -0.103 0.000 0.285 265 V C 0.215 176.344 176.094 0.057 0.000 1.014 265 V CA -0.340 61.998 62.300 0.063 0.000 0.831 265 V CB 1.780 33.653 31.823 0.083 0.000 1.000 265 V HN 0.892 nan 8.190 nan 0.000 0.433 266 T N 6.880 121.457 114.554 0.039 0.000 2.758 266 T HA 0.677 4.965 4.350 -0.103 0.000 0.285 266 T C -0.255 174.453 174.700 0.014 0.000 0.981 266 T CA -0.050 62.065 62.100 0.025 0.000 0.965 266 T CB 0.616 69.496 68.868 0.020 0.000 0.927 266 T HN 0.393 nan 8.240 nan 0.000 0.448 267 I N 2.386 122.954 120.570 -0.002 0.000 2.509 267 I HA 0.354 4.462 4.170 -0.103 0.000 0.293 267 I C 0.201 176.299 176.117 -0.031 0.000 1.020 267 I CA -0.820 60.465 61.300 -0.026 0.000 1.088 267 I CB 2.325 40.288 38.000 -0.062 0.000 1.267 267 I HN 0.436 nan 8.210 nan 0.000 0.430 268 T N 6.638 121.180 114.554 -0.020 0.000 2.767 268 T HA 0.616 4.904 4.350 -0.103 0.000 0.284 268 T C -0.085 174.615 174.700 -0.001 0.000 0.973 268 T CA -0.314 61.786 62.100 0.000 0.000 0.996 268 T CB 0.799 69.682 68.868 0.025 0.000 0.927 268 T HN 0.459 nan 8.240 nan 0.000 0.456 272 A N 0.803 123.193 122.820 -0.716 0.000 2.123 272 A HA 0.351 4.608 4.320 -0.103 0.000 0.214 272 A C 0.521 178.000 177.584 -0.176 0.000 1.152 272 A CA 0.489 52.332 52.037 -0.323 0.000 0.728 272 A CB -0.748 18.134 19.000 -0.196 0.000 0.814 272 A HN 0.458 nan 8.150 nan 0.000 0.464 273 F N 0.000 119.841 119.950 -0.182 0.000 2.286 273 F HA 0.000 4.466 4.527 -0.102 0.000 0.279 273 F CA 0.000 57.897 58.000 -0.171 0.000 1.383 273 F CB 0.000 38.856 39.000 -0.241 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574