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 3cqr_1_A DATA FIRST_RESID 81 DATA SEQUENCE EFPAPDPSVL VQNFNISDFN GKWYITSGLN PTFDAFDcQL HEFHTEGDNK DATA SEQUENCE LVGNISWRIK TLDSGFFTRS AVQKFVQDPN QPGVLYNHDN EYLHYQDDWY DATA SEQUENCE ILSSKIENKP EDYIFVYYRG RNDAWDGYGG AVVYTRSSVL PNSIIPELEK DATA SEQUENCE AAKSIGRDFS TFIRTDNTcG P 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 81 E HA 0.000 nan 4.350 nan 0.000 0.291 81 E C 0.000 176.265 176.600 -0.559 0.000 1.382 81 E CA 0.000 56.194 56.400 -0.343 0.000 0.976 81 E CB 0.000 29.608 29.700 -0.153 0.000 0.812 82 F N 3.893 123.829 119.950 -0.024 0.000 2.453 82 F HA 0.322 4.849 4.527 -0.000 0.000 0.358 82 F C -2.019 173.821 175.800 0.067 0.000 1.129 82 F CA -1.503 56.532 58.000 0.058 0.000 1.200 82 F CB 0.875 39.838 39.000 -0.062 0.000 1.431 82 F HN 0.041 nan 8.300 nan 0.000 0.503 83 P HA 0.188 nan 4.420 nan 0.000 0.274 83 P C -0.274 177.094 177.300 0.112 0.000 1.237 83 P CA -0.349 62.810 63.100 0.098 0.000 0.793 83 P CB 0.929 32.645 31.700 0.027 0.000 0.977 84 A N 3.736 126.565 122.820 0.015 0.000 2.567 84 A HA 0.262 4.582 4.320 -0.000 0.000 0.240 84 A C -1.572 175.920 177.584 -0.153 0.000 1.053 84 A CA -0.595 51.362 52.037 -0.133 0.000 0.755 84 A CB -1.418 17.560 19.000 -0.037 0.000 0.978 84 A HN 0.456 nan 8.150 nan 0.000 0.507 85 P HA 0.133 nan 4.420 nan 0.000 0.276 85 P C -0.588 176.631 177.300 -0.134 0.000 1.244 85 P CA -0.535 62.435 63.100 -0.216 0.000 0.801 85 P CB 0.583 32.119 31.700 -0.272 0.000 1.006 86 D N 1.797 122.140 120.400 -0.094 0.000 2.472 86 D HA -0.002 4.638 4.640 -0.000 0.000 0.248 86 D C -1.395 174.889 176.300 -0.027 0.000 1.174 86 D CA -1.439 52.532 54.000 -0.049 0.000 0.883 86 D CB 0.436 41.207 40.800 -0.048 0.000 1.149 86 D HN 0.103 nan 8.370 nan 0.000 0.488 87 P HA -0.141 nan 4.420 nan 0.000 0.221 87 P C 1.248 178.560 177.300 0.020 0.000 1.145 87 P CA 1.087 64.207 63.100 0.033 0.000 0.795 87 P CB 0.085 31.814 31.700 0.048 0.000 0.775 88 S N -1.905 113.799 115.700 0.005 0.000 2.481 88 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 88 S C 1.793 176.390 174.600 -0.006 0.000 0.996 88 S CA 0.599 58.801 58.200 0.003 0.000 0.942 88 S CB -1.249 61.950 63.200 -0.001 0.000 0.768 88 S HN -0.012 nan 8.310 nan 0.000 0.520 89 V N 1.334 121.237 119.914 -0.019 0.000 3.406 89 V HA 0.306 4.426 4.120 -0.000 0.000 0.263 89 V C 0.887 176.963 176.094 -0.030 0.000 1.172 89 V CA 0.365 62.645 62.300 -0.034 0.000 1.140 89 V CB -0.436 31.349 31.823 -0.063 0.000 0.784 89 V HN 0.473 nan 8.190 nan 0.000 0.467 90 L N -0.436 120.781 121.223 -0.011 0.000 2.453 90 L HA 0.280 4.620 4.340 -0.000 0.000 0.261 90 L C 0.373 177.241 176.870 -0.003 0.000 1.179 90 L CA -0.417 54.420 54.840 -0.004 0.000 0.813 90 L CB 0.760 42.840 42.059 0.035 0.000 1.110 90 L HN -0.158 nan 8.230 nan 0.000 0.466 91 V N 2.212 122.116 119.914 -0.017 0.000 2.644 91 V HA -0.128 3.992 4.120 -0.000 0.000 0.305 91 V C 1.094 177.203 176.094 0.026 0.000 1.053 91 V CA 0.503 62.804 62.300 0.001 0.000 1.186 91 V CB 0.846 32.654 31.823 -0.025 0.000 0.895 91 V HN 0.788 nan 8.190 nan 0.000 0.490 92 Q N 3.245 123.066 119.800 0.036 0.000 2.384 92 Q HA 0.188 4.528 4.340 -0.000 0.000 0.207 92 Q C 0.004 176.035 176.000 0.052 0.000 0.904 92 Q CA 0.402 56.228 55.803 0.038 0.000 0.933 92 Q CB 0.327 29.082 28.738 0.028 0.000 1.077 92 Q HN 0.844 nan 8.270 nan 0.000 0.522 93 N N -0.243 118.497 118.700 0.068 0.000 2.260 93 N HA 0.542 5.282 4.740 -0.000 0.000 0.293 93 N C -1.713 173.895 175.510 0.162 0.000 1.058 93 N CA -0.440 52.657 53.050 0.079 0.000 0.824 93 N CB 1.911 40.420 38.487 0.037 0.000 1.551 93 N HN -0.104 nan 8.380 nan 0.000 0.475 94 F N 1.583 121.511 119.950 -0.037 0.000 2.639 94 F HA 0.391 4.918 4.527 -0.000 0.000 0.326 94 F C -1.719 174.058 175.800 -0.037 0.000 1.150 94 F CA -0.695 57.273 58.000 -0.053 0.000 1.057 94 F CB 1.393 40.356 39.000 -0.062 0.000 1.300 94 F HN 0.354 nan 8.300 nan 0.000 0.486 95 N N 5.691 123.944 118.700 -0.745 0.000 2.457 95 N HA 0.255 4.995 4.740 -0.000 0.000 0.250 95 N C 0.775 175.841 175.510 -0.741 0.000 0.982 95 N CA -0.480 52.256 53.050 -0.523 0.000 0.941 95 N CB 0.940 39.219 38.487 -0.346 0.000 1.120 95 N HN 0.634 nan 8.380 nan 0.000 0.505 96 I N 1.808 122.195 120.570 -0.305 0.000 2.567 96 I HA -0.139 4.031 4.170 -0.000 0.000 0.257 96 I C 1.939 178.040 176.117 -0.027 0.000 1.184 96 I CA 0.912 62.182 61.300 -0.049 0.000 1.451 96 I CB -0.983 37.082 38.000 0.107 0.000 1.089 96 I HN 0.497 nan 8.210 nan 0.000 0.441 97 S N 0.082 115.734 115.700 -0.080 0.000 2.515 97 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 97 S C 1.455 176.058 174.600 0.005 0.000 0.987 97 S CA 0.704 58.901 58.200 -0.003 0.000 0.936 97 S CB -0.641 62.554 63.200 -0.009 0.000 0.766 97 S HN 0.425 nan 8.310 nan 0.000 0.528 98 D N 0.908 121.230 120.400 -0.130 0.000 2.264 98 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 98 D C 1.002 177.378 176.300 0.126 0.000 0.966 98 D CA 0.563 54.513 54.000 -0.083 0.000 0.864 98 D CB -0.420 40.195 40.800 -0.309 0.000 0.933 98 D HN 0.437 nan 8.370 nan 0.000 0.499 99 F N 1.130 121.091 119.950 0.019 0.000 2.604 99 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 99 F C 1.067 177.076 175.800 0.349 0.000 1.131 99 F CA 0.085 58.090 58.000 0.009 0.000 1.457 99 F CB -0.212 38.586 39.000 -0.337 0.000 1.095 99 F HN -0.207 nan 8.300 nan 0.000 0.574 100 N N 1.043 120.016 118.700 0.455 0.000 2.353 100 N HA 0.209 4.949 4.740 -0.000 0.000 0.248 100 N C 0.821 176.584 175.510 0.421 0.000 1.240 100 N CA 1.560 54.851 53.050 0.401 0.000 0.862 100 N CB 0.273 38.900 38.487 0.233 0.000 1.086 100 N HN 0.402 nan 8.380 nan 0.000 0.453 101 G N 1.614 110.635 108.800 0.369 0.000 2.568 101 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.222 101 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.222 101 G C -0.833 174.211 174.900 0.241 0.000 1.321 101 G CA -0.520 44.707 45.100 0.212 0.000 0.893 101 G HN 0.577 nan 8.290 nan 0.000 0.569 102 K N -0.236 120.161 120.400 -0.005 0.000 2.227 102 K HA 0.502 4.822 4.320 -0.000 0.000 0.280 102 K C -1.048 175.436 176.600 -0.195 0.000 1.041 102 K CA -0.039 56.219 56.287 -0.049 0.000 0.905 102 K CB 0.989 33.419 32.500 -0.115 0.000 1.068 102 K HN 0.421 nan 8.250 nan 0.000 0.470 103 W N 1.960 123.327 121.300 0.112 0.000 3.032 103 W HA 0.337 4.997 4.660 -0.000 0.000 0.335 103 W C -0.900 175.694 176.519 0.124 0.000 1.154 103 W CA -0.598 56.904 57.345 0.263 0.000 1.204 103 W CB 1.043 30.830 29.460 0.545 0.000 1.416 103 W HN 0.409 nan 8.180 nan 0.000 0.521 104 Y N 2.378 123.027 120.300 0.583 0.000 2.377 104 Y HA 0.531 5.081 4.550 -0.000 0.000 0.339 104 Y C 0.406 176.534 175.900 0.379 0.000 1.011 104 Y CA -1.068 57.271 58.100 0.397 0.000 1.093 104 Y CB 1.139 39.742 38.460 0.238 0.000 1.201 104 Y HN 0.050 nan 8.280 nan 0.000 0.455 105 I N 3.147 123.956 120.570 0.397 0.000 2.379 105 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 105 I C 0.636 176.848 176.117 0.158 0.000 1.063 105 I CA 0.168 61.553 61.300 0.142 0.000 1.351 105 I CB 0.803 38.804 38.000 0.002 0.000 1.410 105 I HN 0.821 nan 8.210 nan 0.000 0.505 106 T N -0.047 114.590 114.554 0.139 0.000 3.040 106 T HA 0.179 4.529 4.350 -0.000 0.000 0.266 106 T C 0.427 175.188 174.700 0.101 0.000 1.005 106 T CA -0.355 61.818 62.100 0.121 0.000 0.906 106 T CB 0.415 69.361 68.868 0.129 0.000 1.082 106 T HN 0.442 nan 8.240 nan 0.000 0.531 107 S N -0.902 114.865 115.700 0.112 0.000 2.537 107 S HA 0.706 5.176 4.470 -0.000 0.000 0.271 107 S C -1.077 173.647 174.600 0.206 0.000 1.148 107 S CA -0.263 58.040 58.200 0.171 0.000 0.868 107 S CB 1.418 64.798 63.200 0.301 0.000 1.115 107 S HN 0.818 nan 8.310 nan 0.000 0.461 108 G N 1.618 110.517 108.800 0.165 0.000 2.718 108 G HA2 0.500 4.460 3.960 -0.000 0.000 0.295 108 G HA3 0.500 4.460 3.960 -0.000 0.000 0.295 108 G C -0.051 174.618 174.900 -0.384 0.000 1.421 108 G CA -0.604 44.496 45.100 -0.001 0.000 0.902 108 G HN 0.763 nan 8.290 nan 0.000 0.501 109 L N 0.664 121.414 121.223 -0.787 0.000 2.095 109 L HA 0.300 4.640 4.340 -0.000 0.000 0.204 109 L C 0.739 177.397 176.870 -0.353 0.000 1.080 109 L CA 1.438 55.667 54.840 -1.019 0.000 0.759 109 L CB -0.018 41.501 42.059 -0.901 0.000 0.914 109 L HN 0.669 nan 8.230 nan 0.000 0.439 110 N N 0.417 119.003 118.700 -0.190 0.000 2.640 110 N HA 0.277 5.017 4.740 -0.000 0.000 0.262 110 N C -2.921 172.577 175.510 -0.021 0.000 1.174 110 N CA -1.260 51.754 53.050 -0.060 0.000 0.791 110 N CB 0.635 39.143 38.487 0.035 0.000 1.279 110 N HN 0.094 nan 8.380 nan 0.000 0.535 111 P HA 0.180 nan 4.420 nan 0.000 0.271 111 P C 0.196 177.470 177.300 -0.043 0.000 1.233 111 P CA 0.095 63.166 63.100 -0.048 0.000 0.789 111 P CB 0.775 32.429 31.700 -0.078 0.000 0.951 112 T N -2.708 111.799 114.554 -0.079 0.000 2.919 112 T HA 0.449 4.799 4.350 -0.000 0.000 0.282 112 T C 1.019 175.651 174.700 -0.113 0.000 1.020 112 T CA -0.737 61.251 62.100 -0.187 0.000 0.994 112 T CB 0.436 69.151 68.868 -0.256 0.000 1.180 112 T HN 0.361 nan 8.240 nan 0.000 0.566 113 F N -0.956 119.011 119.950 0.029 0.000 2.802 113 F HA 0.354 4.881 4.527 -0.000 0.000 0.300 113 F C 0.773 176.599 175.800 0.043 0.000 1.168 113 F CA -0.566 57.458 58.000 0.040 0.000 1.433 113 F CB -0.453 38.570 39.000 0.038 0.000 1.115 113 F HN 0.272 nan 8.300 nan 0.000 0.582 114 D N 1.226 121.735 120.400 0.182 0.000 2.358 114 D HA 0.219 4.859 4.640 -0.000 0.000 0.224 114 D C 2.030 178.358 176.300 0.047 0.000 1.123 114 D CA 0.374 54.465 54.000 0.151 0.000 0.833 114 D CB 0.546 41.418 40.800 0.120 0.000 0.946 114 D HN 0.350 nan 8.370 nan 0.000 0.505 115 A N -0.140 122.658 122.820 -0.037 0.000 1.978 115 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 115 A C 1.358 178.693 177.584 -0.416 0.000 1.170 115 A CA 1.044 52.920 52.037 -0.267 0.000 0.636 115 A CB -0.560 18.175 19.000 -0.441 0.000 0.810 115 A HN 0.200 nan 8.150 nan 0.000 0.448 116 F N 0.418 120.414 119.950 0.076 0.000 2.727 116 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 116 F C 0.197 176.034 175.800 0.062 0.000 1.097 116 F CA -0.946 57.093 58.000 0.064 0.000 1.330 116 F CB 0.001 39.033 39.000 0.053 0.000 1.084 116 F HN 0.039 nan 8.300 nan 0.000 0.578 117 D N -0.490 120.006 120.400 0.161 0.000 2.377 117 D HA -0.039 4.601 4.640 -0.000 0.000 0.245 117 D C 0.086 176.446 176.300 0.100 0.000 1.196 117 D CA -0.350 53.721 54.000 0.119 0.000 0.962 117 D CB 0.723 41.575 40.800 0.087 0.000 1.127 117 D HN -0.010 nan 8.370 nan 0.000 0.471 118 c N 1.517 120.168 118.600 0.085 0.000 2.517 118 c HA -0.046 4.524 4.570 -0.000 0.000 0.403 118 c C 0.949 175.067 174.090 0.046 0.000 1.467 118 c CA -0.060 56.320 56.329 0.085 0.000 1.542 118 c CB -1.038 41.511 42.510 0.065 0.000 2.482 118 c HN 0.270 nan 8.230 nan 0.000 0.610 119 Q N 4.159 124.021 119.800 0.103 0.000 2.237 119 Q HA 0.179 4.519 4.340 -0.000 0.000 0.252 119 Q C -0.170 175.851 176.000 0.035 0.000 0.877 119 Q CA -0.189 55.662 55.803 0.081 0.000 1.011 119 Q CB 0.250 29.087 28.738 0.166 0.000 1.118 119 Q HN 0.795 nan 8.270 nan 0.000 0.458 120 L N 1.830 122.988 121.223 -0.109 0.000 2.319 120 L HA 0.176 4.516 4.340 -0.000 0.000 0.280 120 L C -0.686 175.906 176.870 -0.463 0.000 1.099 120 L CA 0.242 54.906 54.840 -0.293 0.000 0.828 120 L CB 0.310 42.203 42.059 -0.277 0.000 1.150 120 L HN 0.120 nan 8.230 nan 0.000 0.442 121 H N 3.726 122.787 119.070 -0.014 0.000 2.589 121 H HA 0.317 4.873 4.556 -0.000 0.000 0.351 121 H C -1.168 174.080 175.328 -0.133 0.000 1.074 121 H CA -0.677 55.296 56.048 -0.125 0.000 1.203 121 H CB 1.963 31.585 29.762 -0.233 0.000 1.558 121 H HN 0.609 nan 8.280 nan 0.000 0.522 122 E N 3.243 123.392 120.200 -0.084 0.000 2.113 122 E HA 0.329 4.679 4.350 -0.000 0.000 0.273 122 E C -1.294 175.299 176.600 -0.011 0.000 0.924 122 E CA -0.441 55.977 56.400 0.030 0.000 0.764 122 E CB 0.547 30.267 29.700 0.033 0.000 1.104 122 E HN 0.251 nan 8.360 nan 0.000 0.406 123 F N 3.242 123.351 119.950 0.265 0.000 2.458 123 F HA 0.462 4.989 4.527 -0.000 0.000 0.330 123 F C 0.284 176.220 175.800 0.227 0.000 1.082 123 F CA -0.512 57.596 58.000 0.180 0.000 0.995 123 F CB 1.276 40.355 39.000 0.131 0.000 1.170 123 F HN 0.574 nan 8.300 nan 0.000 0.478 124 H N -2.269 116.965 119.070 0.274 0.000 2.928 124 H HA 0.619 5.175 4.556 -0.000 0.000 0.371 124 H C -1.247 174.163 175.328 0.137 0.000 1.186 124 H CA -1.066 55.091 56.048 0.182 0.000 1.134 124 H CB 1.444 31.274 29.762 0.114 0.000 1.824 124 H HN 0.447 nan 8.280 nan 0.000 0.554 125 T N 1.181 115.822 114.554 0.146 0.000 2.867 125 T HA 0.275 4.625 4.350 -0.000 0.000 0.282 125 T C -0.744 174.016 174.700 0.101 0.000 1.000 125 T CA -0.655 61.482 62.100 0.062 0.000 1.042 125 T CB 0.662 69.581 68.868 0.085 0.000 0.973 125 T HN 0.629 nan 8.240 nan 0.000 0.465 126 E N 1.902 122.124 120.200 0.036 0.000 2.191 126 E HA 0.524 4.874 4.350 -0.000 0.000 0.263 126 E C 0.548 177.164 176.600 0.027 0.000 0.881 126 E CA -0.405 56.029 56.400 0.056 0.000 0.757 126 E CB 1.618 31.336 29.700 0.030 0.000 1.147 126 E HN 0.964 nan 8.360 nan 0.000 0.414 127 G N 3.841 112.660 108.800 0.031 0.000 2.527 127 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.268 127 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.268 127 G C 0.137 175.047 174.900 0.017 0.000 1.175 127 G CA 0.332 45.443 45.100 0.018 0.000 0.962 127 G HN 0.748 nan 8.290 nan 0.000 0.560 128 D N 0.153 120.559 120.400 0.009 0.000 2.535 128 D HA 0.202 4.842 4.640 -0.000 0.000 0.229 128 D C 1.111 177.415 176.300 0.006 0.000 1.238 128 D CA 0.118 54.123 54.000 0.007 0.000 0.824 128 D CB 0.451 41.253 40.800 0.003 0.000 1.045 128 D HN 0.254 nan 8.370 nan 0.000 0.500 129 N N 0.657 119.359 118.700 0.004 0.000 2.382 129 N HA 0.075 4.815 4.740 -0.000 0.000 0.200 129 N C -0.407 175.100 175.510 -0.004 0.000 1.122 129 N CA 0.431 53.483 53.050 0.003 0.000 0.870 129 N CB 0.938 39.423 38.487 -0.002 0.000 1.176 129 N HN 0.019 nan 8.380 nan 0.000 0.474 130 K N 0.526 120.917 120.400 -0.014 0.000 2.324 130 K HA 0.351 4.671 4.320 -0.000 0.000 0.253 130 K C -1.486 175.081 176.600 -0.054 0.000 0.932 130 K CA -0.858 55.406 56.287 -0.037 0.000 0.799 130 K CB 2.735 35.205 32.500 -0.050 0.000 1.154 130 K HN -0.099 nan 8.250 nan 0.000 0.425 131 L N 3.217 124.394 121.223 -0.076 0.000 2.307 131 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 131 L C -1.324 175.475 176.870 -0.118 0.000 1.023 131 L CA -0.522 54.244 54.840 -0.123 0.000 0.810 131 L CB 1.746 43.660 42.059 -0.242 0.000 1.231 131 L HN 0.355 nan 8.230 nan 0.000 0.423 132 V N 4.399 124.194 119.914 -0.198 0.000 2.656 132 V HA 0.988 5.108 4.120 -0.000 0.000 0.307 132 V C 0.284 176.277 176.094 -0.168 0.000 1.051 132 V CA -0.084 62.064 62.300 -0.253 0.000 0.893 132 V CB 1.229 32.768 31.823 -0.474 0.000 0.999 132 V HN 0.976 nan 8.190 nan 0.000 0.426 133 G N 2.417 111.181 108.800 -0.061 0.000 2.687 133 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 133 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 133 G C -1.525 173.368 174.900 -0.011 0.000 1.420 133 G CA -0.882 44.181 45.100 -0.062 0.000 0.796 133 G HN 0.607 nan 8.290 nan 0.000 0.485 134 N N -0.396 118.309 118.700 0.007 0.000 2.479 134 N HA 0.580 5.320 4.740 -0.000 0.000 0.285 134 N C -0.084 175.461 175.510 0.057 0.000 1.075 134 N CA -0.421 52.654 53.050 0.041 0.000 0.967 134 N CB 1.651 40.168 38.487 0.049 0.000 1.137 134 N HN 0.583 nan 8.380 nan 0.000 0.472 135 I N -1.643 118.966 120.570 0.065 0.000 3.294 135 I HA 0.687 4.857 4.170 -0.000 0.000 0.311 135 I C -0.366 175.812 176.117 0.101 0.000 1.111 135 I CA -0.957 60.390 61.300 0.080 0.000 0.976 135 I CB 2.005 40.041 38.000 0.061 0.000 1.260 135 I HN 0.379 nan 8.210 nan 0.000 0.474 136 S N -0.106 115.660 115.700 0.111 0.000 2.570 136 S HA 0.659 5.129 4.470 -0.000 0.000 0.286 136 S C -1.657 173.070 174.600 0.213 0.000 1.099 136 S CA -0.554 57.742 58.200 0.161 0.000 0.913 136 S CB 1.676 64.950 63.200 0.123 0.000 1.085 136 S HN 0.938 nan 8.310 nan 0.000 0.480 137 W N 3.311 124.645 121.300 0.057 0.000 2.819 137 W HA 0.769 5.428 4.660 -0.000 0.000 0.337 137 W C -0.744 175.838 176.519 0.105 0.000 1.077 137 W CA -0.549 56.837 57.345 0.070 0.000 1.226 137 W CB 1.417 30.938 29.460 0.101 0.000 1.419 137 W HN 1.016 nan 8.180 nan 0.000 0.502 138 R N 7.123 127.298 120.500 -0.541 0.000 2.629 138 R HA 0.475 4.815 4.340 -0.000 0.000 0.266 138 R C -1.894 173.948 176.300 -0.763 0.000 1.051 138 R CA -0.591 55.149 56.100 -0.601 0.000 0.895 138 R CB 1.069 31.286 30.300 -0.139 0.000 1.246 138 R HN 0.819 nan 8.270 nan 0.000 0.459 139 I N -0.445 119.753 120.570 -0.620 0.000 2.603 139 I HA 0.576 4.746 4.170 -0.000 0.000 0.300 139 I C -0.745 175.373 176.117 0.001 0.000 1.017 139 I CA -1.046 60.075 61.300 -0.298 0.000 1.098 139 I CB 2.270 40.147 38.000 -0.205 0.000 1.279 139 I HN 0.394 nan 8.210 nan 0.000 0.437 140 K N 4.226 124.641 120.400 0.025 0.000 2.265 140 K HA 0.468 4.788 4.320 -0.000 0.000 0.267 140 K C -0.239 176.422 176.600 0.103 0.000 0.994 140 K CA -0.626 55.714 56.287 0.088 0.000 0.860 140 K CB 1.981 34.508 32.500 0.045 0.000 1.099 140 K HN 0.844 nan 8.250 nan 0.000 0.448 141 T N -0.844 113.793 114.554 0.139 0.000 2.884 141 T HA 0.290 4.640 4.350 -0.000 0.000 0.277 141 T C 1.378 176.134 174.700 0.094 0.000 0.976 141 T CA -0.902 61.284 62.100 0.144 0.000 0.956 141 T CB 0.555 69.566 68.868 0.240 0.000 1.113 141 T HN 0.396 nan 8.240 nan 0.000 0.554 142 L N 0.494 121.768 121.223 0.084 0.000 2.376 142 L HA 0.034 4.374 4.340 -0.000 0.000 0.219 142 L C 1.513 178.412 176.870 0.050 0.000 1.133 142 L CA 1.047 55.922 54.840 0.058 0.000 0.816 142 L CB -0.657 41.432 42.059 0.051 0.000 0.933 142 L HN 0.769 nan 8.230 nan 0.000 0.449 143 D N -1.833 118.601 120.400 0.056 0.000 2.325 143 D HA -0.046 4.594 4.640 -0.000 0.000 0.225 143 D C 1.171 177.492 176.300 0.035 0.000 1.096 143 D CA 0.741 54.765 54.000 0.040 0.000 0.844 143 D CB 0.076 40.899 40.800 0.039 0.000 0.925 143 D HN 0.241 nan 8.370 nan 0.000 0.513 144 S N -3.026 112.701 115.700 0.045 0.000 3.084 144 S HA -0.162 4.308 4.470 -0.000 0.000 0.277 144 S C 0.929 175.570 174.600 0.068 0.000 1.295 144 S CA 0.671 58.899 58.200 0.048 0.000 1.170 144 S CB -2.222 60.998 63.200 0.033 0.000 1.412 144 S HN 0.724 nan 8.310 nan 0.000 0.669 145 G N 0.845 109.674 108.800 0.048 0.000 2.509 145 G HA2 0.759 4.719 3.960 -0.000 0.000 0.269 145 G HA3 0.759 4.719 3.960 -0.000 0.000 0.269 145 G C -0.321 174.625 174.900 0.078 0.000 1.416 145 G CA -0.540 44.559 45.100 -0.000 0.000 1.052 145 G HN 1.488 nan 8.290 nan 0.000 0.542 146 F N -3.451 116.342 119.950 -0.262 0.000 2.713 146 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 146 F C -2.014 173.469 175.800 -0.529 0.000 1.141 146 F CA -2.093 55.781 58.000 -0.211 0.000 0.939 146 F CB 1.272 40.193 39.000 -0.132 0.000 1.325 146 F HN 0.353 nan 8.300 nan 0.000 0.453 147 F N 0.116 120.157 119.950 0.151 0.000 2.577 147 F HA 0.781 5.308 4.527 -0.000 0.000 0.318 147 F C 0.117 176.173 175.800 0.425 0.000 1.065 147 F CA -0.828 57.287 58.000 0.193 0.000 0.929 147 F CB 2.482 41.636 39.000 0.256 0.000 1.237 147 F HN 0.831 nan 8.300 nan 0.000 0.468 148 T N 1.647 116.593 114.554 0.653 0.000 2.868 148 T HA 0.717 5.067 4.350 -0.000 0.000 0.306 148 T C -1.599 173.451 174.700 0.583 0.000 1.224 148 T CA -0.611 61.872 62.100 0.639 0.000 1.012 148 T CB 1.784 70.915 68.868 0.438 0.000 1.221 148 T HN 0.762 nan 8.240 nan 0.000 0.499 149 R N 0.886 121.722 120.500 0.559 0.000 2.663 149 R HA 0.567 4.907 4.340 -0.000 0.000 0.267 149 R C -1.151 175.303 176.300 0.255 0.000 1.038 149 R CA -0.603 55.679 56.100 0.304 0.000 0.886 149 R CB 2.066 32.434 30.300 0.113 0.000 1.249 149 R HN 0.657 nan 8.270 nan 0.000 0.463 150 S N 0.828 116.621 115.700 0.154 0.000 2.580 150 S HA 0.728 5.198 4.470 -0.000 0.000 0.274 150 S C -0.654 174.005 174.600 0.098 0.000 1.329 150 S CA 0.082 58.355 58.200 0.122 0.000 1.036 150 S CB 1.079 64.331 63.200 0.086 0.000 0.919 150 S HN 0.592 nan 8.310 nan 0.000 0.515 151 A N 2.639 125.514 122.820 0.091 0.000 2.524 151 A HA 0.840 5.160 4.320 -0.000 0.000 0.286 151 A C -0.541 177.064 177.584 0.035 0.000 1.203 151 A CA -0.442 51.625 52.037 0.051 0.000 0.736 151 A CB 1.049 20.075 19.000 0.043 0.000 1.322 151 A HN 1.501 nan 8.150 nan 0.000 0.424 152 V N -1.760 118.155 119.914 0.002 0.000 2.864 152 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 152 V C -0.653 175.416 176.094 -0.042 0.000 1.073 152 V CA -0.536 61.760 62.300 -0.007 0.000 0.956 152 V CB 1.487 33.308 31.823 -0.002 0.000 1.023 152 V HN 1.041 nan 8.190 nan 0.000 0.435 153 Q N 2.371 122.142 119.800 -0.049 0.000 2.340 153 Q HA 0.580 4.920 4.340 -0.000 0.000 0.268 153 Q C -1.279 174.620 176.000 -0.168 0.000 1.031 153 Q CA -0.757 54.978 55.803 -0.113 0.000 0.804 153 Q CB 2.059 30.772 28.738 -0.041 0.000 1.286 153 Q HN 0.888 nan 8.270 nan 0.000 0.448 154 K N 3.561 123.777 120.400 -0.307 0.000 2.376 154 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 154 K C -1.320 175.008 176.600 -0.452 0.000 0.939 154 K CA -0.467 55.660 56.287 -0.266 0.000 0.809 154 K CB 1.540 33.917 32.500 -0.204 0.000 1.121 154 K HN 0.422 nan 8.250 nan 0.000 0.425 155 F N 1.172 120.912 119.950 -0.351 0.000 2.480 155 F HA 0.380 4.907 4.527 -0.000 0.000 0.329 155 F C 0.048 175.692 175.800 -0.261 0.000 1.091 155 F CA -1.018 56.748 58.000 -0.389 0.000 0.972 155 F CB 1.880 40.521 39.000 -0.597 0.000 1.150 155 F HN 0.111 nan 8.300 nan 0.000 0.467 156 V N 4.162 124.046 119.914 -0.051 0.000 2.513 156 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 156 V C -0.613 175.477 176.094 -0.007 0.000 1.035 156 V CA -0.470 61.819 62.300 -0.020 0.000 0.889 156 V CB 1.670 33.481 31.823 -0.021 0.000 0.988 156 V HN 0.838 nan 8.190 nan 0.000 0.440 157 Q N 4.388 124.185 119.800 -0.004 0.000 2.314 157 Q HA 0.157 4.497 4.340 -0.000 0.000 0.258 157 Q C -0.137 175.871 176.000 0.014 0.000 0.954 157 Q CA -0.377 55.412 55.803 -0.024 0.000 0.890 157 Q CB 0.858 29.616 28.738 0.034 0.000 1.210 157 Q HN 0.862 nan 8.270 nan 0.000 0.410 158 D N 4.857 125.236 120.400 -0.034 0.000 2.458 158 D HA -0.008 4.632 4.640 -0.000 0.000 0.243 158 D C -1.567 174.777 176.300 0.074 0.000 1.146 158 D CA -1.334 52.731 54.000 0.109 0.000 0.877 158 D CB 1.283 42.138 40.800 0.092 0.000 1.176 158 D HN 0.467 nan 8.370 nan 0.000 0.461 159 P HA -0.076 nan 4.420 nan 0.000 0.223 159 P C 0.483 177.813 177.300 0.050 0.000 1.151 159 P CA 0.705 63.836 63.100 0.053 0.000 0.787 159 P CB 0.494 32.220 31.700 0.042 0.000 0.788 160 N N -0.579 118.158 118.700 0.061 0.000 2.356 160 N HA 0.022 4.761 4.740 -0.000 0.000 0.178 160 N C 0.602 176.145 175.510 0.054 0.000 1.075 160 N CA 0.500 53.583 53.050 0.054 0.000 0.889 160 N CB 0.268 38.791 38.487 0.059 0.000 0.999 160 N HN 0.345 nan 8.380 nan 0.000 0.464 161 Q N 0.197 120.031 119.800 0.058 0.000 2.695 161 Q HA 0.270 4.610 4.340 -0.000 0.000 0.246 161 Q C -2.132 173.888 176.000 0.034 0.000 0.961 161 Q CA -1.550 54.283 55.803 0.050 0.000 0.708 161 Q CB 2.301 31.077 28.738 0.064 0.000 1.282 161 Q HN -0.031 nan 8.270 nan 0.000 0.482 162 P HA -0.154 nan 4.420 nan 0.000 0.221 162 P C 1.051 178.389 177.300 0.065 0.000 1.145 162 P CA 1.098 64.250 63.100 0.086 0.000 0.795 162 P CB 0.299 32.072 31.700 0.121 0.000 0.775 163 G N -1.402 107.396 108.800 -0.003 0.000 3.141 163 G HA2 0.150 4.110 3.960 -0.000 0.000 0.218 163 G HA3 0.150 4.110 3.960 -0.000 0.000 0.218 163 G C -0.017 174.801 174.900 -0.136 0.000 1.170 163 G CA 0.067 45.103 45.100 -0.106 0.000 0.769 163 G HN 0.145 nan 8.290 nan 0.000 0.546 164 V N 1.272 121.091 119.914 -0.158 0.000 2.384 164 V HA 0.580 4.700 4.120 -0.000 0.000 0.287 164 V C -0.692 175.089 176.094 -0.522 0.000 1.020 164 V CA -0.687 61.403 62.300 -0.350 0.000 0.850 164 V CB 1.481 33.134 31.823 -0.283 0.000 0.987 164 V HN 0.054 nan 8.190 nan 0.000 0.436 165 L N 5.571 126.454 121.223 -0.566 0.000 2.381 165 L HA 0.642 4.981 4.340 -0.000 0.000 0.268 165 L C -1.153 175.459 176.870 -0.430 0.000 0.997 165 L CA -0.397 54.180 54.840 -0.438 0.000 0.818 165 L CB 1.973 43.924 42.059 -0.181 0.000 1.310 165 L HN 0.473 nan 8.230 nan 0.000 0.416 166 Y N 0.855 121.090 120.300 -0.108 0.000 2.376 166 Y HA 0.496 5.046 4.550 -0.000 0.000 0.340 166 Y C -0.028 175.549 175.900 -0.538 0.000 0.965 166 Y CA -0.971 56.911 58.100 -0.363 0.000 1.078 166 Y CB 1.715 39.791 38.460 -0.640 0.000 1.193 166 Y HN 0.564 nan 8.280 nan 0.000 0.452 167 N N 2.130 120.504 118.700 -0.544 0.000 2.696 167 N HA 0.278 5.017 4.740 -0.000 0.000 0.246 167 N C -0.535 174.775 175.510 -0.332 0.000 1.057 167 N CA -0.108 52.449 53.050 -0.823 0.000 0.867 167 N CB 0.253 37.692 38.487 -1.747 0.000 1.141 167 N HN 0.790 nan 8.380 nan 0.000 0.517 168 H N 1.246 120.068 119.070 -0.412 0.000 2.367 168 H HA 0.112 4.668 4.556 -0.000 0.000 0.304 168 H C -0.018 175.080 175.328 -0.383 0.000 1.023 168 H CA 0.014 55.855 56.048 -0.346 0.000 1.342 168 H CB 0.494 30.117 29.762 -0.231 0.000 1.486 168 H HN 0.471 nan 8.280 nan 0.000 0.596 169 D N -0.003 120.285 120.400 -0.187 0.000 2.930 169 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 169 D C 0.469 176.576 176.300 -0.321 0.000 1.130 169 D CA 1.412 55.252 54.000 -0.266 0.000 0.959 169 D CB -0.761 39.840 40.800 -0.332 0.000 1.034 169 D HN 0.414 nan 8.370 nan 0.000 0.373 170 N N 0.288 118.748 118.700 -0.400 0.000 2.235 170 N HA 0.035 4.775 4.740 -0.000 0.000 0.209 170 N C 0.606 175.840 175.510 -0.460 0.000 1.122 170 N CA 0.276 53.040 53.050 -0.477 0.000 0.845 170 N CB 0.610 38.624 38.487 -0.789 0.000 1.004 170 N HN 0.311 nan 8.380 nan 0.000 0.499 171 E N 0.158 120.122 120.200 -0.393 0.000 3.180 171 E HA -0.314 4.036 4.350 -0.000 0.000 0.321 171 E C 0.614 176.852 176.600 -0.604 0.000 1.452 171 E CA 1.813 57.976 56.400 -0.395 0.000 1.710 171 E CB -1.162 28.291 29.700 -0.411 0.000 1.867 171 E HN 0.436 nan 8.360 nan 0.000 0.513 172 Y N 0.464 120.545 120.300 -0.366 0.000 2.574 172 Y HA 0.148 4.698 4.550 -0.000 0.000 0.294 172 Y C 2.342 178.036 175.900 -0.343 0.000 1.142 172 Y CA 0.895 58.756 58.100 -0.398 0.000 1.314 172 Y CB -0.477 37.902 38.460 -0.136 0.000 0.991 172 Y HN 0.226 nan 8.280 nan 0.000 0.555 173 L N -0.223 120.707 121.223 -0.488 0.000 2.217 173 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 173 L C 0.194 177.160 176.870 0.160 0.000 1.107 173 L CA 0.945 55.764 54.840 -0.035 0.000 0.783 173 L CB -1.029 41.070 42.059 0.067 0.000 0.919 173 L HN 0.383 nan 8.230 nan 0.000 0.442 174 H N -1.351 117.766 119.070 0.079 0.000 2.680 174 H HA -0.202 4.354 4.556 -0.000 0.000 0.328 174 H C -0.846 174.567 175.328 0.141 0.000 1.139 174 H CA 0.596 56.681 56.048 0.062 0.000 1.124 174 H CB -1.726 28.087 29.762 0.086 0.000 1.584 174 H HN 0.522 nan 8.280 nan 0.000 0.410 175 Y N -2.137 118.156 120.300 -0.012 0.000 2.670 175 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 175 Y C -1.337 174.497 175.900 -0.109 0.000 1.185 175 Y CA -1.339 56.729 58.100 -0.053 0.000 1.053 175 Y CB 1.492 39.895 38.460 -0.095 0.000 1.298 175 Y HN 0.196 nan 8.280 nan 0.000 0.459 176 Q N 1.232 120.972 119.800 -0.100 0.000 2.372 176 Q HA 0.413 4.752 4.340 -0.000 0.000 0.273 176 Q C -2.083 173.932 176.000 0.024 0.000 1.078 176 Q CA -0.996 54.687 55.803 -0.199 0.000 0.806 176 Q CB 2.968 31.507 28.738 -0.331 0.000 1.332 176 Q HN 0.711 nan 8.270 nan 0.000 0.435 177 D N 1.370 121.785 120.400 0.025 0.000 2.788 177 D HA 0.266 4.906 4.640 -0.000 0.000 0.247 177 D C -1.545 174.861 176.300 0.177 0.000 1.236 177 D CA -0.326 53.760 54.000 0.145 0.000 0.898 177 D CB 1.404 42.288 40.800 0.140 0.000 1.401 177 D HN 0.297 nan 8.370 nan 0.000 0.549 178 D N 2.663 123.234 120.400 0.284 0.000 2.278 178 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 178 D C -0.422 176.006 176.300 0.214 0.000 1.052 178 D CA -0.263 53.846 54.000 0.182 0.000 0.834 178 D CB 1.001 41.904 40.800 0.173 0.000 1.194 178 D HN 0.268 nan 8.370 nan 0.000 0.481 179 W N 1.761 122.874 121.300 -0.311 0.000 2.529 179 W HA 0.345 5.005 4.660 -0.000 0.000 0.321 179 W C -0.675 175.433 176.519 -0.686 0.000 1.047 179 W CA -0.829 56.286 57.345 -0.383 0.000 1.216 179 W CB 0.512 29.703 29.460 -0.449 0.000 1.357 179 W HN 0.226 nan 8.180 nan 0.000 0.489 180 Y N 3.713 124.058 120.300 0.075 0.000 2.338 180 Y HA 0.428 4.978 4.550 -0.000 0.000 0.328 180 Y C 0.231 176.079 175.900 -0.086 0.000 0.965 180 Y CA -0.937 57.172 58.100 0.015 0.000 1.208 180 Y CB 0.907 39.449 38.460 0.136 0.000 1.132 180 Y HN 0.092 nan 8.280 nan 0.000 0.469 181 I N 5.001 125.521 120.570 -0.084 0.000 2.347 181 I HA 0.044 4.214 4.170 -0.000 0.000 0.294 181 I C 0.889 176.925 176.117 -0.136 0.000 1.090 181 I CA 0.311 61.480 61.300 -0.218 0.000 1.314 181 I CB 0.711 38.406 38.000 -0.508 0.000 1.423 181 I HN 0.752 nan 8.210 nan 0.000 0.503 182 L N 3.902 125.030 121.223 -0.159 0.000 2.109 182 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 182 L C 0.973 177.817 176.870 -0.043 0.000 1.086 182 L CA 0.904 55.648 54.840 -0.161 0.000 0.760 182 L CB -0.272 41.542 42.059 -0.409 0.000 0.910 182 L HN 0.608 nan 8.230 nan 0.000 0.437 183 S N -1.527 114.192 115.700 0.033 0.000 2.542 183 S HA 0.529 4.999 4.470 -0.000 0.000 0.276 183 S C -1.207 173.405 174.600 0.020 0.000 1.148 183 S CA -0.492 57.789 58.200 0.136 0.000 0.886 183 S CB 1.805 65.219 63.200 0.356 0.000 1.109 183 S HN 0.037 nan 8.310 nan 0.000 0.458 184 S N 2.421 118.006 115.700 -0.192 0.000 2.537 184 S HA 0.654 5.124 4.470 -0.000 0.000 0.271 184 S C -2.067 172.215 174.600 -0.530 0.000 1.148 184 S CA -0.654 57.207 58.200 -0.564 0.000 0.868 184 S CB 1.527 64.592 63.200 -0.226 0.000 1.115 184 S HN 0.793 nan 8.310 nan 0.000 0.461 185 K N 4.326 124.282 120.400 -0.741 0.000 2.578 185 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 185 K C -1.574 174.943 176.600 -0.139 0.000 0.955 185 K CA -0.663 55.471 56.287 -0.254 0.000 0.825 185 K CB 0.729 33.203 32.500 -0.043 0.000 1.151 185 K HN 0.574 nan 8.250 nan 0.000 0.432 186 I N 4.587 125.117 120.570 -0.067 0.000 2.390 186 I HA 0.227 4.397 4.170 -0.000 0.000 0.283 186 I C -0.046 176.065 176.117 -0.010 0.000 1.016 186 I CA -0.204 61.088 61.300 -0.014 0.000 1.151 186 I CB 1.483 39.468 38.000 -0.025 0.000 1.293 186 I HN 0.830 nan 8.210 nan 0.000 0.458 187 E N 4.229 124.433 120.200 0.007 0.000 2.714 187 E HA 0.158 4.508 4.350 -0.000 0.000 0.219 187 E C -0.271 176.329 176.600 0.001 0.000 0.979 187 E CA -0.182 56.220 56.400 0.004 0.000 1.092 187 E CB 0.406 30.114 29.700 0.013 0.000 1.049 187 E HN 0.521 nan 8.360 nan 0.000 0.487 188 N N 1.904 120.602 118.700 -0.003 0.000 2.735 188 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 188 N C -0.720 174.783 175.510 -0.011 0.000 1.083 188 N CA 1.229 54.271 53.050 -0.014 0.000 0.703 188 N CB -1.031 37.447 38.487 -0.015 0.000 1.005 188 N HN 0.294 nan 8.380 nan 0.000 0.550 189 K N -0.428 119.972 120.400 -0.000 0.000 2.281 189 K HA 0.382 4.702 4.320 -0.000 0.000 0.242 189 K C -1.669 174.936 176.600 0.008 0.000 0.971 189 K CA -1.991 54.300 56.287 0.007 0.000 0.834 189 K CB 1.452 33.965 32.500 0.022 0.000 1.181 189 K HN -0.293 nan 8.250 nan 0.000 0.435 190 P HA -0.155 nan 4.420 nan 0.000 0.221 190 P C -0.209 177.117 177.300 0.042 0.000 1.145 190 P CA 1.255 64.362 63.100 0.013 0.000 0.795 190 P CB 0.259 31.966 31.700 0.011 0.000 0.775 191 E N -0.971 119.266 120.200 0.063 0.000 2.437 191 E HA 0.042 4.392 4.350 -0.000 0.000 0.189 191 E C 0.022 176.740 176.600 0.197 0.000 1.054 191 E CA 0.025 56.489 56.400 0.106 0.000 0.874 191 E CB -0.811 28.940 29.700 0.086 0.000 1.011 191 E HN 0.285 nan 8.360 nan 0.000 0.474 192 D N 0.895 121.395 120.400 0.165 0.000 2.449 192 D HA 0.065 4.705 4.640 -0.000 0.000 0.236 192 D C -0.232 176.330 176.300 0.436 0.000 1.149 192 D CA 0.526 54.660 54.000 0.223 0.000 0.878 192 D CB 0.275 41.155 40.800 0.133 0.000 1.198 192 D HN 0.129 nan 8.370 nan 0.000 0.446 193 Y N -1.202 119.278 120.300 0.300 0.000 2.609 193 Y HA 0.684 5.234 4.550 -0.000 0.000 0.336 193 Y C -1.654 174.304 175.900 0.097 0.000 1.129 193 Y CA -1.225 57.044 58.100 0.282 0.000 1.040 193 Y CB 1.057 39.591 38.460 0.125 0.000 1.310 193 Y HN 0.232 nan 8.280 nan 0.000 0.460 194 I N 3.670 124.228 120.570 -0.019 0.000 2.571 194 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 194 I C -1.751 174.465 176.117 0.166 0.000 1.115 194 I CA -0.630 60.524 61.300 -0.243 0.000 1.045 194 I CB 2.143 39.657 38.000 -0.809 0.000 1.238 194 I HN 0.598 nan 8.210 nan 0.000 0.424 195 F N 7.977 127.941 119.950 0.023 0.000 2.375 195 F HA 0.635 5.162 4.527 -0.000 0.000 0.361 195 F C -0.857 174.944 175.800 0.001 0.000 1.117 195 F CA -1.228 56.828 58.000 0.095 0.000 1.037 195 F CB 1.227 40.324 39.000 0.162 0.000 1.192 195 F HN 0.015 nan 8.300 nan 0.000 0.452 196 V N 7.819 127.853 119.914 0.200 0.000 2.448 196 V HA 0.225 4.345 4.120 -0.000 0.000 0.295 196 V C -1.043 175.042 176.094 -0.016 0.000 1.025 196 V CA -0.916 61.319 62.300 -0.108 0.000 0.859 196 V CB 1.469 33.039 31.823 -0.421 0.000 0.988 196 V HN 0.576 nan 8.190 nan 0.000 0.431 197 Y N 7.111 127.319 120.300 -0.153 0.000 2.323 197 Y HA 0.678 5.228 4.550 -0.000 0.000 0.331 197 Y C -0.603 175.382 175.900 0.141 0.000 1.092 197 Y CA -1.389 56.673 58.100 -0.063 0.000 1.150 197 Y CB 1.138 39.554 38.460 -0.074 0.000 1.200 197 Y HN 0.676 nan 8.280 nan 0.000 0.472 198 Y N 3.267 123.338 120.300 -0.382 0.000 2.545 198 Y HA 0.888 5.438 4.550 -0.000 0.000 0.348 198 Y C -1.401 174.278 175.900 -0.368 0.000 1.002 198 Y CA -1.608 56.371 58.100 -0.201 0.000 1.039 198 Y CB 1.596 40.064 38.460 0.014 0.000 1.271 198 Y HN 0.580 nan 8.280 nan 0.000 0.467 199 R N 1.433 121.972 120.500 0.065 0.000 2.651 199 R HA 0.773 5.113 4.340 -0.000 0.000 0.278 199 R C -1.001 175.410 176.300 0.185 0.000 1.010 199 R CA -0.997 55.102 56.100 -0.001 0.000 0.896 199 R CB 2.523 32.852 30.300 0.048 0.000 1.211 199 R HN 1.141 nan 8.270 nan 0.000 0.456 200 G N 1.151 110.052 108.800 0.168 0.000 2.708 200 G HA2 0.766 4.726 3.960 -0.000 0.000 0.289 200 G HA3 0.766 4.726 3.960 -0.000 0.000 0.289 200 G C -1.446 173.588 174.900 0.223 0.000 1.416 200 G CA -0.754 44.454 45.100 0.181 0.000 0.829 200 G HN 0.394 nan 8.290 nan 0.000 0.480 201 R N -0.086 120.527 120.500 0.188 0.000 2.629 201 R HA 0.507 4.847 4.340 -0.000 0.000 0.266 201 R C -0.853 175.578 176.300 0.218 0.000 1.051 201 R CA -0.957 55.292 56.100 0.249 0.000 0.895 201 R CB 2.318 32.678 30.300 0.100 0.000 1.246 201 R HN 0.811 nan 8.270 nan 0.000 0.459 202 N N -0.649 118.250 118.700 0.332 0.000 3.316 202 N HA 0.200 4.940 4.740 -0.000 0.000 0.300 202 N C -0.488 175.166 175.510 0.240 0.000 1.567 202 N CA -0.715 52.492 53.050 0.260 0.000 0.821 202 N CB 0.328 38.969 38.487 0.256 0.000 1.748 202 N HN 0.343 nan 8.380 nan 0.000 0.603 203 D N 0.027 120.542 120.400 0.192 0.000 2.182 203 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 203 D C 1.467 177.871 176.300 0.174 0.000 0.986 203 D CA 1.855 55.941 54.000 0.143 0.000 0.847 203 D CB -0.317 40.543 40.800 0.099 0.000 0.942 203 D HN 0.663 nan 8.370 nan 0.000 0.467 204 A N -1.038 121.925 122.820 0.238 0.000 2.067 204 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 204 A C 0.330 178.104 177.584 0.318 0.000 1.156 204 A CA 0.460 52.639 52.037 0.236 0.000 0.683 204 A CB 0.138 19.276 19.000 0.230 0.000 0.808 204 A HN 0.301 nan 8.150 nan 0.000 0.455 205 W N -0.745 120.613 121.300 0.097 0.000 3.499 205 W HA 0.379 5.039 4.660 -0.000 0.000 0.288 205 W C -1.888 174.671 176.519 0.067 0.000 1.258 205 W CA -0.628 56.703 57.345 -0.023 0.000 1.203 205 W CB 0.679 29.963 29.460 -0.292 0.000 1.325 205 W HN 0.142 nan 8.180 nan 0.000 0.564 206 D N 0.574 120.789 120.400 -0.308 0.000 2.462 206 D HA 0.285 4.925 4.640 -0.000 0.000 0.221 206 D C 1.100 177.006 176.300 -0.657 0.000 1.173 206 D CA 0.237 54.064 54.000 -0.288 0.000 0.831 206 D CB 0.173 40.895 40.800 -0.130 0.000 1.001 206 D HN 0.482 nan 8.370 nan 0.000 0.499 207 G N -0.503 107.252 108.800 -1.741 0.000 3.277 207 G HA2 0.101 4.061 3.960 -0.000 0.000 0.243 207 G HA3 0.101 4.061 3.960 -0.000 0.000 0.243 207 G C -0.269 173.857 174.900 -1.291 0.000 1.107 207 G CA -0.440 43.596 45.100 -1.774 0.000 0.771 207 G HN 0.121 nan 8.290 nan 0.000 0.544 208 Y N 0.518 120.349 120.300 -0.783 0.000 2.397 208 Y HA 0.464 5.014 4.550 -0.000 0.000 0.335 208 Y C 1.084 176.799 175.900 -0.308 0.000 1.213 208 Y CA 0.922 58.878 58.100 -0.240 0.000 1.391 208 Y CB 1.327 39.799 38.460 0.021 0.000 1.293 208 Y HN 0.253 nan 8.280 nan 0.000 0.557 209 G N -0.673 107.872 108.800 -0.424 0.000 2.324 209 G HA2 0.507 4.467 3.960 -0.000 0.000 0.293 209 G HA3 0.507 4.467 3.960 -0.000 0.000 0.293 209 G C -0.739 172.967 174.900 -1.991 0.000 1.297 209 G CA -0.046 44.280 45.100 -1.290 0.000 0.853 209 G HN 1.175 nan 8.290 nan 0.000 0.535 210 G N -1.782 105.699 108.800 -2.198 0.000 2.344 210 G HA2 0.773 4.733 3.960 -0.000 0.000 0.282 210 G HA3 0.773 4.733 3.960 -0.000 0.000 0.282 210 G C -1.085 173.315 174.900 -0.832 0.000 1.281 210 G CA 0.971 45.294 45.100 -1.294 0.000 0.877 210 G HN 2.484 nan 8.290 nan 0.000 0.494 211 A N -1.150 121.519 122.820 -0.252 0.000 2.540 211 A HA 0.921 5.241 4.320 -0.000 0.000 0.297 211 A C -0.622 177.159 177.584 0.328 0.000 1.056 211 A CA 0.092 52.226 52.037 0.162 0.000 0.700 211 A CB 1.451 20.665 19.000 0.357 0.000 1.280 211 A HN 2.314 nan 8.150 nan 0.000 0.398 212 V N -0.471 119.676 119.914 0.387 0.000 2.876 212 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 212 V C -0.645 175.595 176.094 0.243 0.000 1.085 212 V CA -0.910 61.513 62.300 0.204 0.000 0.945 212 V CB 1.614 33.363 31.823 -0.124 0.000 1.017 212 V HN 0.850 nan 8.190 nan 0.000 0.428 213 V N 3.663 123.632 119.914 0.091 0.000 2.350 213 V HA 0.432 4.552 4.120 -0.000 0.000 0.276 213 V C -0.756 175.347 176.094 0.016 0.000 1.028 213 V CA -0.362 61.961 62.300 0.039 0.000 0.860 213 V CB 0.567 32.326 31.823 -0.108 0.000 0.990 213 V HN 0.815 nan 8.190 nan 0.000 0.453 214 Y N 3.111 123.518 120.300 0.177 0.000 2.316 214 Y HA 0.527 5.077 4.550 -0.000 0.000 0.331 214 Y C 1.060 177.241 175.900 0.469 0.000 1.083 214 Y CA -0.302 57.966 58.100 0.279 0.000 1.206 214 Y CB 1.423 39.903 38.460 0.032 0.000 1.195 214 Y HN 0.727 nan 8.280 nan 0.000 0.497 215 T N 0.260 115.262 114.554 0.746 0.000 2.893 215 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 215 T C 0.799 175.855 174.700 0.595 0.000 1.028 215 T CA -1.221 61.266 62.100 0.645 0.000 0.995 215 T CB 1.935 71.021 68.868 0.364 0.000 1.051 215 T HN 0.495 nan 8.240 nan 0.000 0.470 216 R N 0.769 121.419 120.500 0.250 0.000 2.152 216 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 216 R C 1.276 177.682 176.300 0.178 0.000 1.117 216 R CA 0.513 56.587 56.100 -0.045 0.000 0.981 216 R CB -0.603 29.556 30.300 -0.234 0.000 0.870 216 R HN 0.695 nan 8.270 nan 0.000 0.451 217 S N 0.149 115.948 115.700 0.166 0.000 2.586 217 S HA 0.095 4.565 4.470 -0.000 0.000 0.274 217 S C 1.196 175.753 174.600 -0.072 0.000 1.281 217 S CA -0.275 57.957 58.200 0.053 0.000 1.035 217 S CB 1.279 64.496 63.200 0.029 0.000 0.962 217 S HN 0.331 nan 8.310 nan 0.000 0.512 218 S N 2.620 118.050 115.700 -0.450 0.000 2.555 218 S HA 0.093 4.563 4.470 -0.000 0.000 0.230 218 S C 0.345 174.793 174.600 -0.252 0.000 0.978 218 S CA -0.063 57.689 58.200 -0.746 0.000 0.934 218 S CB -0.282 62.416 63.200 -0.835 0.000 0.766 218 S HN 0.454 nan 8.310 nan 0.000 0.533 219 V N 1.962 121.805 119.914 -0.118 0.000 2.487 219 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 219 V C -0.209 175.891 176.094 0.010 0.000 1.028 219 V CA -0.990 61.290 62.300 -0.034 0.000 0.860 219 V CB 1.771 33.576 31.823 -0.030 0.000 0.991 219 V HN 0.493 nan 8.190 nan 0.000 0.427 220 L N 8.496 129.740 121.223 0.035 0.000 2.534 220 L HA 0.290 4.630 4.340 -0.000 0.000 0.271 220 L C -1.817 175.058 176.870 0.009 0.000 1.178 220 L CA -0.926 53.937 54.840 0.038 0.000 0.907 220 L CB 0.992 43.084 42.059 0.055 0.000 1.164 220 L HN 0.474 nan 8.230 nan 0.000 0.482 221 P HA 0.039 nan 4.420 nan 0.000 0.276 221 P C -0.069 177.203 177.300 -0.046 0.000 1.235 221 P CA -0.160 62.930 63.100 -0.017 0.000 0.772 221 P CB 0.718 32.416 31.700 -0.003 0.000 0.871 222 N N 1.900 120.583 118.700 -0.029 0.000 2.137 222 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 222 N C 1.619 177.093 175.510 -0.059 0.000 1.017 222 N CA 1.916 54.945 53.050 -0.034 0.000 0.859 222 N CB -0.006 38.471 38.487 -0.017 0.000 1.002 222 N HN 0.508 nan 8.380 nan 0.000 0.428 223 S N 1.001 116.670 115.700 -0.053 0.000 2.419 223 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 223 S C 2.025 176.565 174.600 -0.101 0.000 1.016 223 S CA 0.821 58.988 58.200 -0.056 0.000 0.974 223 S CB -0.633 62.553 63.200 -0.025 0.000 0.786 223 S HN 0.533 nan 8.310 nan 0.000 0.492 224 I N -1.816 118.650 120.570 -0.173 0.000 3.419 224 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 224 I C 1.877 177.743 176.117 -0.418 0.000 1.268 224 I CA 0.144 61.245 61.300 -0.331 0.000 1.414 224 I CB -0.459 37.191 38.000 -0.584 0.000 1.074 224 I HN 0.125 nan 8.210 nan 0.000 0.457 225 I N 2.297 122.676 120.570 -0.318 0.000 2.194 225 I HA -0.168 4.002 4.170 -0.000 0.000 0.246 225 I C -0.262 175.662 176.117 -0.322 0.000 1.093 225 I CA 1.817 62.903 61.300 -0.357 0.000 1.355 225 I CB -1.555 36.356 38.000 -0.149 0.000 1.046 225 I HN 0.252 nan 8.210 nan 0.000 0.413 226 P HA -0.157 nan 4.420 nan 0.000 0.217 226 P C 1.432 178.639 177.300 -0.155 0.000 1.150 226 P CA 1.235 64.251 63.100 -0.141 0.000 0.832 226 P CB -0.003 31.647 31.700 -0.084 0.000 0.787 227 E N -0.755 119.338 120.200 -0.177 0.000 2.106 227 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 227 E C 1.921 178.409 176.600 -0.186 0.000 0.984 227 E CA 0.916 57.240 56.400 -0.126 0.000 0.806 227 E CB -0.869 28.803 29.700 -0.047 0.000 0.750 227 E HN 0.152 nan 8.360 nan 0.000 0.458 228 L N 1.320 122.272 121.223 -0.451 0.000 2.046 228 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 228 L C 2.098 178.691 176.870 -0.462 0.000 1.077 228 L CA 1.517 55.950 54.840 -0.679 0.000 0.747 228 L CB -0.899 40.248 42.059 -1.520 0.000 0.896 228 L HN 0.140 nan 8.230 nan 0.000 0.432 229 E N -0.626 119.352 120.200 -0.370 0.000 2.077 229 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 229 E C 2.159 178.731 176.600 -0.047 0.000 0.989 229 E CA 1.332 57.657 56.400 -0.126 0.000 0.800 229 E CB -0.061 29.598 29.700 -0.067 0.000 0.746 229 E HN 0.373 nan 8.360 nan 0.000 0.452 230 K N 0.850 121.217 120.400 -0.055 0.000 2.026 230 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 230 K C 2.135 178.740 176.600 0.009 0.000 1.048 230 K CA 1.261 57.538 56.287 -0.017 0.000 0.929 230 K CB -0.138 32.351 32.500 -0.019 0.000 0.713 230 K HN 0.088 nan 8.250 nan 0.000 0.439 231 A N 1.059 123.905 122.820 0.044 0.000 1.883 231 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 231 A C 2.384 180.004 177.584 0.060 0.000 1.186 231 A CA 2.042 54.124 52.037 0.075 0.000 0.624 231 A CB -1.080 18.059 19.000 0.231 0.000 0.822 231 A HN 0.509 nan 8.150 nan 0.000 0.444 232 A N -0.396 122.531 122.820 0.178 0.000 1.908 232 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 232 A C 2.093 179.719 177.584 0.071 0.000 1.181 232 A CA 2.342 54.488 52.037 0.182 0.000 0.627 232 A CB -0.455 18.666 19.000 0.202 0.000 0.818 232 A HN 0.496 nan 8.150 nan 0.000 0.445 233 K N 0.534 120.958 120.400 0.040 0.000 2.147 233 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 233 K C 2.207 178.796 176.600 -0.020 0.000 1.049 233 K CA 1.658 57.953 56.287 0.014 0.000 0.936 233 K CB -0.246 32.259 32.500 0.007 0.000 0.722 233 K HN 0.624 nan 8.250 nan 0.000 0.446 234 S N 0.304 115.981 115.700 -0.038 0.000 2.447 234 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 234 S C 1.543 176.078 174.600 -0.108 0.000 1.006 234 S CA 0.990 59.151 58.200 -0.064 0.000 0.957 234 S CB -0.638 62.523 63.200 -0.064 0.000 0.773 234 S HN 0.488 nan 8.310 nan 0.000 0.507 235 I N -3.093 117.390 120.570 -0.144 0.000 3.927 235 I HA 0.653 4.823 4.170 -0.000 0.000 0.332 235 I C 1.113 177.145 176.117 -0.142 0.000 1.485 235 I CA -0.139 61.029 61.300 -0.219 0.000 1.131 235 I CB -0.139 37.585 38.000 -0.461 0.000 1.092 235 I HN 0.249 nan 8.210 nan 0.000 0.410 236 G N 1.622 110.379 108.800 -0.072 0.000 2.147 236 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 236 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 236 G C 0.190 175.092 174.900 0.004 0.000 1.005 236 G CA -0.164 44.915 45.100 -0.035 0.000 0.713 236 G HN 0.409 nan 8.290 nan 0.000 0.515 237 R N -0.209 120.318 120.500 0.044 0.000 2.875 237 R HA 0.691 5.031 4.340 -0.000 0.000 0.251 237 R C -1.174 175.221 176.300 0.158 0.000 1.123 237 R CA -0.923 55.259 56.100 0.137 0.000 1.064 237 R CB 0.895 31.351 30.300 0.261 0.000 1.205 237 R HN 0.194 nan 8.270 nan 0.000 0.503 238 D N 0.405 120.935 120.400 0.217 0.000 2.549 238 D HA 0.119 4.759 4.640 -0.000 0.000 0.251 238 D C 0.342 176.759 176.300 0.195 0.000 1.153 238 D CA -0.548 53.549 54.000 0.162 0.000 0.861 238 D CB 0.825 41.691 40.800 0.111 0.000 1.207 238 D HN 0.271 nan 8.370 nan 0.000 0.543 239 F N 3.272 123.142 119.950 -0.134 0.000 2.192 239 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 239 F C 2.285 177.973 175.800 -0.187 0.000 1.079 239 F CA 2.038 59.742 58.000 -0.493 0.000 1.303 239 F CB -0.101 38.570 39.000 -0.547 0.000 1.024 239 F HN 0.416 nan 8.300 nan 0.000 0.494 240 S N -1.324 114.304 115.700 -0.120 0.000 2.442 240 S HA -0.193 4.277 4.470 -0.000 0.000 0.236 240 S C 1.946 176.501 174.600 -0.076 0.000 1.007 240 S CA 1.310 59.431 58.200 -0.132 0.000 0.965 240 S CB -1.472 61.712 63.200 -0.028 0.000 0.773 240 S HN 0.581 nan 8.310 nan 0.000 0.504 241 T N -1.609 112.974 114.554 0.048 0.000 3.088 241 T HA 0.258 4.608 4.350 -0.000 0.000 0.259 241 T C 0.453 175.225 174.700 0.119 0.000 1.122 241 T CA -0.426 61.730 62.100 0.093 0.000 1.095 241 T CB -0.821 68.122 68.868 0.125 0.000 0.930 241 T HN 0.381 nan 8.240 nan 0.000 0.508 242 F N 1.182 120.986 119.950 -0.243 0.000 2.518 242 F HA 0.343 4.870 4.527 -0.000 0.000 0.359 242 F C 0.944 176.614 175.800 -0.218 0.000 1.118 242 F CA -1.387 56.468 58.000 -0.241 0.000 1.287 242 F CB 0.474 39.213 39.000 -0.435 0.000 1.132 242 F HN 0.089 nan 8.300 nan 0.000 0.587 243 I N 4.105 124.685 120.570 0.017 0.000 2.696 243 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 243 I C -0.246 175.874 176.117 0.006 0.000 1.129 243 I CA -0.382 60.918 61.300 -0.001 0.000 1.410 243 I CB 0.218 38.196 38.000 -0.036 0.000 1.399 243 I HN 0.464 nan 8.210 nan 0.000 0.579 244 R N 4.780 125.297 120.500 0.028 0.000 2.343 244 R HA 0.343 4.683 4.340 -0.000 0.000 0.320 244 R C -0.828 175.531 176.300 0.098 0.000 0.956 244 R CA -0.503 55.627 56.100 0.049 0.000 0.836 244 R CB 1.275 31.599 30.300 0.040 0.000 1.151 244 R HN 0.681 nan 8.270 nan 0.000 0.450 245 T N -1.185 113.411 114.554 0.069 0.000 3.317 245 T HA 0.267 4.617 4.350 -0.000 0.000 0.361 245 T C -0.409 174.360 174.700 0.115 0.000 1.499 245 T CA -0.967 61.185 62.100 0.086 0.000 1.529 245 T CB 0.426 69.211 68.868 -0.138 0.000 0.997 245 T HN 0.168 nan 8.240 nan 0.000 0.624 246 D N 2.619 123.097 120.400 0.129 0.000 2.304 246 D HA 0.287 4.927 4.640 -0.000 0.000 0.247 246 D C 0.610 176.954 176.300 0.074 0.000 1.089 246 D CA 0.017 54.062 54.000 0.075 0.000 0.910 246 D CB 0.532 41.362 40.800 0.050 0.000 1.199 246 D HN 0.435 nan 8.370 nan 0.000 0.426 247 N N 0.523 119.225 118.700 0.004 0.000 2.740 247 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 247 N C 0.675 176.222 175.510 0.062 0.000 1.062 247 N CA 0.524 53.572 53.050 -0.003 0.000 0.704 247 N CB -1.471 37.016 38.487 -0.001 0.000 0.968 247 N HN 0.382 nan 8.380 nan 0.000 0.547 248 T N -1.810 112.804 114.554 0.099 0.000 3.023 248 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 248 T C 1.571 176.354 174.700 0.137 0.000 1.093 248 T CA 1.122 63.316 62.100 0.158 0.000 1.129 248 T CB 0.095 69.063 68.868 0.166 0.000 0.899 248 T HN 0.615 nan 8.240 nan 0.000 0.491 249 c N 1.035 119.714 118.600 0.131 0.000 2.696 249 c HA 0.635 5.205 4.570 -0.000 0.000 0.264 249 c C 1.398 175.539 174.090 0.085 0.000 1.288 249 c CA -0.482 55.923 56.329 0.126 0.000 1.717 249 c CB -1.086 41.539 42.510 0.191 0.000 1.893 249 c HN 0.659 nan 8.230 nan 0.000 0.577 250 G N 0.855 109.692 108.800 0.062 0.000 2.339 250 G HA2 0.404 4.364 3.960 -0.000 0.000 0.302 250 G HA3 0.404 4.364 3.960 -0.000 0.000 0.302 250 G C -3.216 171.696 174.900 0.021 0.000 1.425 250 G CA -0.669 44.455 45.100 0.040 0.000 0.899 250 G HN -0.096 nan 8.290 nan 0.000 0.619 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.102 63.100 0.004 0.000 0.800 251 P CB 0.000 31.702 31.700 0.003 0.000 0.726