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 1jh1_1_A DATA FIRST_RESID 85 DATA SEQUENCE NPKWERTNLT YRIRNYTPQL SEAEVERAIK DAFELWSVAS PLIFTRISQG DATA SEQUENCE EADINIAFYQ RDHGDNSPFD GPNGILAHAF QPGQGIGGDA HFDAEETWTN DATA SEQUENCE TSANYNLFLV AAHEFGHSLG LAHSSDPGAL MYPNYAFRET SNYSLPQDDI DATA SEQUENCE DGIQAIYG 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 85 N HA 0.000 nan 4.740 nan 0.000 0.220 85 N C 0.000 175.438 175.510 -0.120 0.000 1.280 85 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 85 N CB 0.000 38.437 38.487 -0.083 0.000 1.341 86 P HA 0.153 nan 4.420 nan 0.000 0.264 86 P C -0.787 176.395 177.300 -0.195 0.000 1.183 86 P CA 0.570 63.578 63.100 -0.154 0.000 0.763 86 P CB 0.541 32.143 31.700 -0.164 0.000 0.807 87 K N 1.063 121.350 120.400 -0.188 0.000 2.444 87 K HA 0.596 4.916 4.320 -0.000 0.000 0.252 87 K C -1.350 175.229 176.600 -0.035 0.000 0.993 87 K CA -0.876 55.322 56.287 -0.148 0.000 0.847 87 K CB 0.491 32.805 32.500 -0.311 0.000 1.340 87 K HN 0.234 nan 8.250 nan 0.000 0.446 88 W N 1.149 122.584 121.300 0.224 0.000 2.170 88 W HA 0.195 4.855 4.660 -0.000 0.000 0.336 88 W C 0.866 177.478 176.519 0.154 0.000 1.283 88 W CA -0.088 57.355 57.345 0.164 0.000 1.224 88 W CB 0.446 29.988 29.460 0.136 0.000 1.132 88 W HN 0.588 nan 8.180 nan 0.000 0.571 89 E N 1.088 121.474 120.200 0.311 0.000 2.474 89 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 89 E C 0.225 176.917 176.600 0.153 0.000 1.039 89 E CA 0.141 56.653 56.400 0.187 0.000 0.881 89 E CB 0.222 29.989 29.700 0.112 0.000 0.970 89 E HN 0.361 nan 8.360 nan 0.000 0.486 90 R N 0.059 120.661 120.500 0.170 0.000 2.711 90 R HA 0.249 4.589 4.340 -0.000 0.000 0.284 90 R C 1.139 177.413 176.300 -0.044 0.000 0.968 90 R CA 0.154 56.282 56.100 0.047 0.000 0.924 90 R CB 1.021 31.334 30.300 0.022 0.000 1.162 90 R HN -0.006 nan 8.270 nan 0.000 0.465 91 T N -1.264 113.220 114.554 -0.116 0.000 3.040 91 T HA 0.036 4.386 4.350 -0.000 0.000 0.252 91 T C 0.597 175.078 174.700 -0.365 0.000 1.064 91 T CA 0.157 62.118 62.100 -0.231 0.000 1.110 91 T CB -0.054 68.715 68.868 -0.165 0.000 0.921 91 T HN 0.549 nan 8.240 nan 0.000 0.480 92 N N 0.962 119.489 118.700 -0.288 0.000 2.439 92 N HA 0.464 5.204 4.740 -0.000 0.000 0.249 92 N C -1.103 174.197 175.510 -0.350 0.000 1.003 92 N CA -0.533 52.321 53.050 -0.326 0.000 0.942 92 N CB 0.467 38.831 38.487 -0.205 0.000 1.115 92 N HN 0.282 nan 8.380 nan 0.000 0.505 93 L N 2.017 122.944 121.223 -0.494 0.000 2.330 93 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 93 L C 0.617 177.310 176.870 -0.295 0.000 1.013 93 L CA -0.910 53.659 54.840 -0.451 0.000 0.816 93 L CB 1.911 43.564 42.059 -0.677 0.000 1.287 93 L HN 0.487 nan 8.230 nan 0.000 0.435 94 T N -1.569 112.849 114.554 -0.226 0.000 2.925 94 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 94 T C -0.776 173.864 174.700 -0.099 0.000 1.021 94 T CA -0.575 61.421 62.100 -0.174 0.000 1.042 94 T CB 1.574 70.353 68.868 -0.149 0.000 1.037 94 T HN 0.508 nan 8.240 nan 0.000 0.481 95 Y N -0.476 119.711 120.300 -0.188 0.000 2.581 95 Y HA 0.826 5.376 4.550 -0.000 0.000 0.345 95 Y C -0.741 175.133 175.900 -0.042 0.000 1.036 95 Y CA -1.618 56.397 58.100 -0.141 0.000 1.042 95 Y CB 1.774 40.066 38.460 -0.280 0.000 1.289 95 Y HN 1.012 nan 8.280 nan 0.000 0.471 96 R N 2.699 123.335 120.500 0.227 0.000 2.548 96 R HA 0.615 4.955 4.340 -0.000 0.000 0.280 96 R C -2.342 174.072 176.300 0.191 0.000 1.061 96 R CA -0.772 55.408 56.100 0.133 0.000 0.915 96 R CB 1.454 31.790 30.300 0.059 0.000 1.210 96 R HN 0.794 nan 8.270 nan 0.000 0.442 97 I N 4.973 125.632 120.570 0.149 0.000 2.304 97 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 97 I C 1.273 177.366 176.117 -0.040 0.000 1.018 97 I CA -0.249 61.072 61.300 0.035 0.000 1.260 97 I CB 1.502 39.467 38.000 -0.057 0.000 1.390 97 I HN 0.652 nan 8.210 nan 0.000 0.475 98 R N 3.791 124.273 120.500 -0.029 0.000 2.173 98 R HA 0.134 4.474 4.340 -0.000 0.000 0.208 98 R C -0.183 176.102 176.300 -0.025 0.000 1.035 98 R CA 0.498 56.601 56.100 0.005 0.000 1.004 98 R CB -0.212 30.117 30.300 0.049 0.000 0.917 98 R HN 0.796 nan 8.270 nan 0.000 0.462 99 N N -1.632 116.984 118.700 -0.139 0.000 2.927 99 N HA 0.209 4.949 4.740 -0.000 0.000 0.248 99 N C -1.403 173.902 175.510 -0.341 0.000 1.443 99 N CA -0.856 52.140 53.050 -0.090 0.000 0.870 99 N CB 0.611 39.121 38.487 0.039 0.000 1.444 99 N HN -0.190 nan 8.380 nan 0.000 0.519 100 Y N -1.601 118.637 120.300 -0.102 0.000 2.773 100 Y HA 0.763 5.313 4.550 -0.000 0.000 0.323 100 Y C 0.221 175.747 175.900 -0.622 0.000 1.183 100 Y CA -1.019 56.834 58.100 -0.412 0.000 1.144 100 Y CB 1.565 39.886 38.460 -0.231 0.000 1.340 100 Y HN 0.620 nan 8.280 nan 0.000 0.531 101 T N 1.179 115.379 114.554 -0.590 0.000 2.807 101 T HA 0.363 4.713 4.350 -0.000 0.000 0.279 101 T C -2.194 172.422 174.700 -0.140 0.000 0.993 101 T CA -2.216 59.652 62.100 -0.388 0.000 0.970 101 T CB 1.034 69.629 68.868 -0.455 0.000 0.950 101 T HN 0.321 nan 8.240 nan 0.000 0.441 102 P HA -0.064 nan 4.420 nan 0.000 0.221 102 P C 1.337 178.626 177.300 -0.019 0.000 1.145 102 P CA 0.747 63.828 63.100 -0.032 0.000 0.795 102 P CB 0.283 31.975 31.700 -0.013 0.000 0.775 103 Q N -0.753 119.048 119.800 0.002 0.000 1.967 103 Q HA -0.150 4.190 4.340 -0.000 0.000 0.210 103 Q C 0.734 176.745 176.000 0.018 0.000 1.005 103 Q CA 1.515 57.334 55.803 0.027 0.000 0.862 103 Q CB -0.724 28.069 28.738 0.093 0.000 0.939 103 Q HN 0.184 nan 8.270 nan 0.000 0.417 104 L N -1.244 119.990 121.223 0.018 0.000 2.544 104 L HA 0.325 4.665 4.340 -0.000 0.000 0.256 104 L C 0.531 177.391 176.870 -0.017 0.000 1.097 104 L CA -0.498 54.349 54.840 0.012 0.000 0.812 104 L CB 0.601 42.681 42.059 0.034 0.000 1.440 104 L HN 0.084 nan 8.230 nan 0.000 0.496 105 S N -1.714 113.975 115.700 -0.017 0.000 2.661 105 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 105 S C 0.817 175.380 174.600 -0.061 0.000 1.225 105 S CA -0.219 57.954 58.200 -0.045 0.000 0.986 105 S CB 0.729 63.907 63.200 -0.036 0.000 1.008 105 S HN 0.649 nan 8.310 nan 0.000 0.565 106 E N 0.166 120.288 120.200 -0.130 0.000 2.107 106 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 106 E C 2.019 178.588 176.600 -0.051 0.000 0.982 106 E CA 0.854 57.119 56.400 -0.226 0.000 0.809 106 E CB -0.423 29.024 29.700 -0.421 0.000 0.756 106 E HN 0.810 nan 8.360 nan 0.000 0.459 107 A N 0.594 123.395 122.820 -0.031 0.000 2.209 107 A HA -0.094 4.226 4.320 -0.000 0.000 0.212 107 A C 1.471 179.081 177.584 0.043 0.000 1.158 107 A CA 0.670 52.719 52.037 0.020 0.000 0.742 107 A CB -0.158 18.844 19.000 0.004 0.000 0.790 107 A HN 0.219 nan 8.150 nan 0.000 0.472 108 E N -1.039 119.184 120.200 0.038 0.000 2.415 108 E HA 0.044 4.394 4.350 -0.000 0.000 0.197 108 E C 1.476 178.117 176.600 0.068 0.000 1.007 108 E CA 0.292 56.719 56.400 0.044 0.000 0.890 108 E CB 0.212 29.930 29.700 0.029 0.000 0.891 108 E HN 0.375 nan 8.360 nan 0.000 0.496 109 V N 1.794 121.770 119.914 0.104 0.000 2.446 109 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 109 V C 1.971 178.157 176.094 0.153 0.000 1.039 109 V CA 1.590 63.968 62.300 0.129 0.000 1.045 109 V CB -0.117 31.854 31.823 0.247 0.000 0.681 109 V HN 0.201 nan 8.190 nan 0.000 0.459 110 E N 0.080 120.404 120.200 0.205 0.000 2.047 110 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 110 E C 2.343 179.051 176.600 0.181 0.000 0.987 110 E CA 1.230 57.764 56.400 0.224 0.000 0.799 110 E CB -0.229 29.609 29.700 0.230 0.000 0.752 110 E HN 0.286 nan 8.360 nan 0.000 0.449 111 R N 1.701 122.277 120.500 0.127 0.000 2.083 111 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 111 R C 2.105 178.461 176.300 0.093 0.000 1.137 111 R CA 1.871 58.028 56.100 0.094 0.000 0.951 111 R CB -0.888 29.441 30.300 0.048 0.000 0.851 111 R HN 0.154 nan 8.270 nan 0.000 0.434 112 A N 0.879 123.752 122.820 0.090 0.000 1.883 112 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 112 A C 2.125 179.808 177.584 0.165 0.000 1.186 112 A CA 1.791 53.902 52.037 0.124 0.000 0.624 112 A CB -0.585 18.464 19.000 0.082 0.000 0.822 112 A HN 0.321 nan 8.150 nan 0.000 0.444 113 I N -0.022 120.614 120.570 0.110 0.000 2.202 113 I HA -0.192 3.977 4.170 -0.000 0.000 0.242 113 I C 2.340 178.583 176.117 0.208 0.000 1.091 113 I CA 1.870 63.244 61.300 0.123 0.000 1.368 113 I CB -1.357 36.729 38.000 0.144 0.000 1.058 113 I HN 0.467 nan 8.210 nan 0.000 0.410 114 K N 1.093 121.643 120.400 0.250 0.000 2.020 114 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 114 K C 1.689 178.450 176.600 0.269 0.000 1.050 114 K CA 2.260 58.725 56.287 0.297 0.000 0.929 114 K CB -0.028 32.620 32.500 0.245 0.000 0.714 114 K HN 0.186 nan 8.250 nan 0.000 0.443 115 D N 0.006 120.538 120.400 0.221 0.000 2.117 115 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 115 D C 1.787 178.326 176.300 0.399 0.000 0.982 115 D CA 1.305 55.442 54.000 0.229 0.000 0.828 115 D CB -0.288 40.527 40.800 0.024 0.000 0.967 115 D HN 0.390 nan 8.370 nan 0.000 0.464 116 A N 0.025 123.097 122.820 0.421 0.000 1.978 116 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 116 A C 1.894 179.582 177.584 0.175 0.000 1.170 116 A CA 1.003 53.150 52.037 0.183 0.000 0.636 116 A CB -0.813 18.086 19.000 -0.167 0.000 0.810 116 A HN 0.142 nan 8.150 nan 0.000 0.448 117 F N 0.133 120.185 119.950 0.170 0.000 2.293 117 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 117 F C 2.381 178.177 175.800 -0.007 0.000 1.089 117 F CA 1.095 58.991 58.000 -0.173 0.000 1.377 117 F CB -0.139 38.534 39.000 -0.545 0.000 1.051 117 F HN 0.196 nan 8.300 nan 0.000 0.511 118 E N 0.389 120.765 120.200 0.292 0.000 2.077 118 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 118 E C 2.508 179.226 176.600 0.196 0.000 0.989 118 E CA 0.796 57.348 56.400 0.253 0.000 0.800 118 E CB -0.693 29.125 29.700 0.197 0.000 0.746 118 E HN 0.372 nan 8.360 nan 0.000 0.452 119 L N -0.710 120.583 121.223 0.118 0.000 1.978 119 L HA -0.227 4.113 4.340 -0.000 0.000 0.218 119 L C 2.494 179.305 176.870 -0.098 0.000 1.075 119 L CA 1.848 56.649 54.840 -0.065 0.000 0.767 119 L CB -0.662 41.237 42.059 -0.266 0.000 0.890 119 L HN 0.244 nan 8.230 nan 0.000 0.434 120 W N -1.163 120.239 121.300 0.171 0.000 2.425 120 W HA -0.128 4.532 4.660 0.000 0.000 0.277 120 W C 2.959 179.627 176.519 0.248 0.000 1.231 120 W CA 0.870 58.336 57.345 0.201 0.000 1.248 120 W CB -0.457 29.140 29.460 0.227 0.000 1.117 120 W HN 0.033 nan 8.180 nan 0.000 0.568 121 S N 0.600 116.601 115.700 0.502 0.000 2.368 121 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 121 S C 1.873 176.600 174.600 0.212 0.000 1.029 121 S CA 1.674 60.107 58.200 0.389 0.000 0.988 121 S CB -0.659 62.786 63.200 0.409 0.000 0.838 121 S HN 0.124 nan 8.310 nan 0.000 0.462 122 V N -0.709 119.305 119.914 0.165 0.000 3.444 122 V HA 0.482 4.602 4.120 -0.000 0.000 0.271 122 V C 1.116 177.264 176.094 0.090 0.000 1.188 122 V CA 1.052 63.412 62.300 0.101 0.000 1.168 122 V CB -0.637 31.226 31.823 0.067 0.000 0.810 122 V HN 0.453 nan 8.190 nan 0.000 0.500 123 A N -0.062 122.837 122.820 0.131 0.000 2.603 123 A HA 0.712 5.032 4.320 -0.000 0.000 0.277 123 A C 0.675 178.363 177.584 0.174 0.000 1.158 123 A CA 0.489 52.605 52.037 0.132 0.000 0.962 123 A CB 0.185 19.261 19.000 0.128 0.000 1.189 123 A HN 0.979 nan 8.150 nan 0.000 0.552 124 S N -1.333 114.463 115.700 0.160 0.000 2.643 124 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 124 S C -3.003 171.629 174.600 0.053 0.000 1.166 124 S CA -0.579 57.700 58.200 0.131 0.000 0.815 124 S CB 1.306 64.597 63.200 0.153 0.000 1.139 124 S HN -0.067 nan 8.310 nan 0.000 0.472 125 P HA 0.307 nan 4.420 nan 0.000 0.256 125 P C -0.442 176.767 177.300 -0.152 0.000 1.384 125 P CA -0.068 63.004 63.100 -0.046 0.000 0.879 125 P CB -0.218 31.473 31.700 -0.015 0.000 1.403 126 L N 0.842 121.935 121.223 -0.217 0.000 2.305 126 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 126 L C 0.620 177.190 176.870 -0.500 0.000 1.085 126 L CA -0.554 54.006 54.840 -0.466 0.000 0.813 126 L CB 0.852 42.565 42.059 -0.576 0.000 1.157 126 L HN -0.151 nan 8.230 nan 0.000 0.436 127 I N 2.967 123.156 120.570 -0.636 0.000 2.465 127 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 127 I C -0.836 174.872 176.117 -0.682 0.000 1.014 127 I CA -0.364 60.673 61.300 -0.437 0.000 1.093 127 I CB 1.748 39.614 38.000 -0.224 0.000 1.267 127 I HN 0.318 nan 8.210 nan 0.000 0.431 128 F N 3.048 122.911 119.950 -0.144 0.000 2.458 128 F HA 0.518 5.045 4.527 -0.000 0.000 0.336 128 F C 0.374 176.094 175.800 -0.133 0.000 1.114 128 F CA -0.589 57.272 58.000 -0.232 0.000 0.987 128 F CB 2.014 40.742 39.000 -0.454 0.000 1.130 128 F HN 0.234 nan 8.300 nan 0.000 0.458 129 T N 3.104 117.625 114.554 -0.055 0.000 2.829 129 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 129 T C -0.480 173.968 174.700 -0.420 0.000 0.999 129 T CA -0.791 61.217 62.100 -0.154 0.000 0.983 129 T CB 1.657 70.434 68.868 -0.152 0.000 0.968 129 T HN 0.547 nan 8.240 nan 0.000 0.446 130 R N 3.015 123.192 120.500 -0.538 0.000 2.536 130 R HA 0.764 5.104 4.340 -0.000 0.000 0.279 130 R C -0.712 175.338 176.300 -0.416 0.000 1.001 130 R CA -0.681 54.898 56.100 -0.869 0.000 1.027 130 R CB 0.567 30.444 30.300 -0.705 0.000 1.096 130 R HN 0.787 nan 8.270 nan 0.000 0.502 131 I N 0.019 120.381 120.570 -0.347 0.000 2.692 131 I HA 0.289 4.459 4.170 -0.000 0.000 0.293 131 I C -0.140 175.921 176.117 -0.093 0.000 1.200 131 I CA -0.799 60.401 61.300 -0.167 0.000 1.036 131 I CB 2.672 40.594 38.000 -0.131 0.000 1.258 131 I HN 0.535 nan 8.210 nan 0.000 0.421 132 S N 2.876 118.551 115.700 -0.041 0.000 2.355 132 S HA -0.035 4.435 4.470 -0.000 0.000 0.222 132 S C 0.605 175.218 174.600 0.022 0.000 1.031 132 S CA 1.343 59.548 58.200 0.008 0.000 0.993 132 S CB -0.217 62.994 63.200 0.018 0.000 0.859 132 S HN 0.738 nan 8.310 nan 0.000 0.453 133 Q N -1.921 117.885 119.800 0.009 0.000 2.892 133 Q HA 0.663 5.003 4.340 -0.000 0.000 0.307 133 Q C 0.065 176.068 176.000 0.006 0.000 1.039 133 Q CA 0.212 56.026 55.803 0.018 0.000 0.792 133 Q CB 1.594 30.345 28.738 0.022 0.000 1.504 133 Q HN 0.389 nan 8.270 nan 0.000 0.487 134 G N 0.287 109.095 108.800 0.014 0.000 2.685 134 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.387 134 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.387 134 G C -1.245 173.663 174.900 0.013 0.000 1.324 134 G CA -0.862 44.243 45.100 0.008 0.000 0.878 134 G HN 0.367 nan 8.290 nan 0.000 0.527 135 E N 0.250 120.456 120.200 0.011 0.000 2.289 135 E HA 0.621 4.971 4.350 -0.000 0.000 0.278 135 E C 0.570 177.175 176.600 0.009 0.000 1.032 135 E CA 0.616 57.027 56.400 0.018 0.000 0.854 135 E CB 1.369 31.080 29.700 0.019 0.000 1.046 135 E HN 1.318 nan 8.360 nan 0.000 0.409 136 A N 3.271 126.105 122.820 0.023 0.000 2.454 136 A HA 0.386 4.705 4.320 -0.000 0.000 0.302 136 A C 0.488 178.094 177.584 0.037 0.000 1.079 136 A CA -0.669 51.372 52.037 0.008 0.000 0.731 136 A CB 1.126 20.128 19.000 0.004 0.000 1.299 136 A HN 0.452 nan 8.150 nan 0.000 0.413 137 D N 0.488 120.887 120.400 -0.001 0.000 2.095 137 D HA -0.080 4.560 4.640 -0.000 0.000 0.192 137 D C 0.419 176.780 176.300 0.103 0.000 0.990 137 D CA 1.819 55.831 54.000 0.021 0.000 0.836 137 D CB -0.081 40.581 40.800 -0.231 0.000 0.979 137 D HN 0.562 nan 8.370 nan 0.000 0.447 138 I N 2.077 122.680 120.570 0.054 0.000 2.297 138 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 138 I C 0.124 176.355 176.117 0.190 0.000 1.033 138 I CA -0.341 61.047 61.300 0.148 0.000 1.253 138 I CB 0.651 38.715 38.000 0.107 0.000 1.396 138 I HN -0.168 nan 8.210 nan 0.000 0.476 139 N N 7.397 126.220 118.700 0.205 0.000 2.434 139 N HA 0.383 5.123 4.740 -0.000 0.000 0.272 139 N C -0.635 175.032 175.510 0.262 0.000 1.040 139 N CA -0.350 52.830 53.050 0.216 0.000 0.956 139 N CB 1.831 40.445 38.487 0.211 0.000 1.108 139 N HN 0.338 nan 8.380 nan 0.000 0.481 140 I N 1.401 122.111 120.570 0.234 0.000 2.412 140 I HA 0.646 4.816 4.170 -0.000 0.000 0.296 140 I C 0.271 176.430 176.117 0.070 0.000 0.987 140 I CA -1.044 60.386 61.300 0.216 0.000 1.180 140 I CB 0.749 38.876 38.000 0.212 0.000 1.340 140 I HN 0.407 nan 8.210 nan 0.000 0.455 141 A N 5.262 128.056 122.820 -0.044 0.000 2.594 141 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 141 A C -1.812 175.467 177.584 -0.509 0.000 1.061 141 A CA -0.547 51.317 52.037 -0.289 0.000 0.689 141 A CB 1.013 19.730 19.000 -0.471 0.000 1.280 141 A HN 0.345 nan 8.150 nan 0.000 0.406 142 F N 1.523 121.210 119.950 -0.438 0.000 2.404 142 F HA 0.697 5.224 4.527 -0.000 0.000 0.354 142 F C -0.381 175.212 175.800 -0.344 0.000 1.122 142 F CA -0.074 57.775 58.000 -0.252 0.000 1.080 142 F CB 1.042 39.964 39.000 -0.130 0.000 1.131 142 F HN 0.492 nan 8.300 nan 0.000 0.471 143 Y N 0.559 120.993 120.300 0.223 0.000 2.633 143 Y HA 0.588 5.138 4.550 -0.000 0.000 0.339 143 Y C -0.316 175.711 175.900 0.212 0.000 1.045 143 Y CA -1.452 56.743 58.100 0.160 0.000 1.098 143 Y CB 1.647 40.075 38.460 -0.052 0.000 1.296 143 Y HN 0.415 nan 8.280 nan 0.000 0.494 144 Q N 1.078 121.128 119.800 0.415 0.000 2.377 144 Q HA 0.495 4.835 4.340 -0.000 0.000 0.271 144 Q C -0.243 175.976 176.000 0.365 0.000 1.077 144 Q CA -1.060 54.945 55.803 0.338 0.000 0.820 144 Q CB 2.379 31.254 28.738 0.228 0.000 1.347 144 Q HN 0.560 nan 8.270 nan 0.000 0.444 145 R N 0.494 121.218 120.500 0.374 0.000 3.517 145 R HA -0.229 4.111 4.340 -0.000 0.000 0.577 145 R C -0.454 176.052 176.300 0.344 0.000 0.241 145 R CA 1.591 57.878 56.100 0.311 0.000 1.784 145 R CB -1.945 28.472 30.300 0.194 0.000 0.850 145 R HN 0.811 nan 8.270 nan 0.000 0.625 146 D N 3.573 124.104 120.400 0.218 0.000 2.401 146 D HA 0.051 4.691 4.640 -0.000 0.000 0.254 146 D C 0.936 177.341 176.300 0.175 0.000 1.192 146 D CA 0.489 54.578 54.000 0.147 0.000 0.885 146 D CB 0.115 40.950 40.800 0.057 0.000 1.147 146 D HN 0.561 nan 8.370 nan 0.000 0.478 147 H N 0.478 119.481 119.070 -0.111 0.000 2.750 147 H HA 0.323 4.879 4.556 -0.000 0.000 0.239 147 H C 0.919 176.075 175.328 -0.288 0.000 1.210 147 H CA -0.496 55.378 56.048 -0.290 0.000 0.936 147 H CB -0.083 29.380 29.762 -0.499 0.000 2.074 147 H HN 0.595 nan 8.280 nan 0.000 0.622 148 G N 2.670 111.307 108.800 -0.272 0.000 2.176 148 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 148 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 148 G C -0.044 174.731 174.900 -0.208 0.000 1.024 148 G CA 0.580 45.551 45.100 -0.215 0.000 0.755 148 G HN 0.679 nan 8.290 nan 0.000 0.507 149 D N -1.050 119.187 120.400 -0.271 0.000 2.712 149 D HA 0.144 4.784 4.640 -0.000 0.000 0.300 149 D C 0.834 177.074 176.300 -0.099 0.000 1.521 149 D CA -0.152 53.775 54.000 -0.122 0.000 0.790 149 D CB -0.769 40.048 40.800 0.029 0.000 1.155 149 D HN 0.151 nan 8.370 nan 0.000 0.456 150 N N -0.020 118.599 118.700 -0.135 0.000 2.713 150 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 150 N C -0.796 174.631 175.510 -0.137 0.000 1.117 150 N CA 1.223 54.208 53.050 -0.108 0.000 0.770 150 N CB -1.668 36.778 38.487 -0.068 0.000 1.137 150 N HN 0.282 nan 8.380 nan 0.000 0.566 151 S N 0.049 115.627 115.700 -0.203 0.000 2.204 151 S HA 0.254 4.724 4.470 -0.000 0.000 0.147 151 S C -2.333 172.135 174.600 -0.220 0.000 1.711 151 S CA -0.834 57.213 58.200 -0.255 0.000 1.274 151 S CB 2.564 65.515 63.200 -0.415 0.000 1.257 151 S HN 0.084 nan 8.310 nan 0.000 0.404 152 P HA 0.213 nan 4.420 nan 0.000 0.269 152 P C -0.573 176.781 177.300 0.090 0.000 1.215 152 P CA -0.227 62.894 63.100 0.034 0.000 0.780 152 P CB 0.471 32.199 31.700 0.047 0.000 0.898 153 F N 1.097 121.207 119.950 0.265 0.000 2.362 153 F HA 0.175 4.702 4.527 -0.000 0.000 0.311 153 F C 1.609 177.474 175.800 0.108 0.000 1.161 153 F CA -0.110 57.996 58.000 0.178 0.000 1.085 153 F CB 0.325 39.413 39.000 0.146 0.000 1.311 153 F HN 0.333 nan 8.300 nan 0.000 0.524 154 D N -0.736 119.854 120.400 0.316 0.000 2.571 154 D HA 0.332 4.972 4.640 -0.000 0.000 0.239 154 D C 0.668 177.028 176.300 0.101 0.000 1.267 154 D CA 0.309 54.407 54.000 0.163 0.000 0.823 154 D CB 0.035 40.906 40.800 0.117 0.000 1.056 154 D HN 0.742 nan 8.370 nan 0.000 0.494 155 G N 1.419 110.276 108.800 0.095 0.000 2.782 155 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.228 155 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.228 155 G C -2.623 172.273 174.900 -0.007 0.000 1.372 155 G CA -0.904 44.221 45.100 0.042 0.000 0.862 155 G HN 0.206 nan 8.290 nan 0.000 0.547 156 P HA 0.019 nan 4.420 nan 0.000 0.263 156 P C 0.689 177.973 177.300 -0.028 0.000 1.162 156 P CA 1.171 64.245 63.100 -0.043 0.000 0.758 156 P CB 0.127 31.810 31.700 -0.029 0.000 0.773 157 N N 0.913 119.595 118.700 -0.029 0.000 6.631 157 N HA -0.262 4.478 4.740 -0.000 0.000 0.405 157 N C 0.881 176.353 175.510 -0.062 0.000 0.935 157 N CA 1.612 54.662 53.050 -0.001 0.000 1.347 157 N CB -1.387 37.144 38.487 0.072 0.000 0.808 157 N HN 0.822 nan 8.380 nan 0.000 0.362 158 G N -0.219 108.557 108.800 -0.041 0.000 2.588 158 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 158 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 158 G C 0.012 174.877 174.900 -0.059 0.000 1.211 158 G CA 0.309 45.392 45.100 -0.027 0.000 0.958 158 G HN 0.804 nan 8.290 nan 0.000 0.543 159 I N 3.112 123.681 120.570 -0.003 0.000 2.311 159 I HA 0.205 4.374 4.170 -0.000 0.000 0.297 159 I C 1.839 177.949 176.117 -0.013 0.000 1.131 159 I CA -0.239 61.090 61.300 0.049 0.000 1.289 159 I CB 0.354 38.469 38.000 0.193 0.000 1.446 159 I HN 0.387 nan 8.210 nan 0.000 0.524 160 L N 5.729 126.869 121.223 -0.138 0.000 2.131 160 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 160 L C 1.133 177.998 176.870 -0.008 0.000 1.092 160 L CA 0.831 55.550 54.840 -0.201 0.000 0.759 160 L CB -0.449 41.398 42.059 -0.353 0.000 0.903 160 L HN 0.824 nan 8.230 nan 0.000 0.435 161 A N -1.887 120.976 122.820 0.071 0.000 2.351 161 A HA 0.544 4.864 4.320 -0.000 0.000 0.296 161 A C -1.443 176.260 177.584 0.198 0.000 1.028 161 A CA -0.504 51.572 52.037 0.066 0.000 0.575 161 A CB 0.612 19.367 19.000 -0.408 0.000 1.461 161 A HN 0.304 nan 8.150 nan 0.000 0.589 162 H N -1.660 117.383 119.070 -0.046 0.000 2.969 162 H HA 0.829 5.385 4.556 -0.000 0.000 0.304 162 H C -0.837 174.347 175.328 -0.239 0.000 1.400 162 H CA -0.288 55.682 56.048 -0.130 0.000 1.182 162 H CB 0.836 30.506 29.762 -0.153 0.000 1.865 162 H HN 2.199 nan 8.280 nan 0.000 0.512 163 A N 0.882 123.599 122.820 -0.173 0.000 2.569 163 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 163 A C -1.921 175.511 177.584 -0.254 0.000 1.136 163 A CA -0.756 51.204 52.037 -0.127 0.000 0.710 163 A CB 1.655 20.680 19.000 0.043 0.000 1.303 163 A HN 0.326 nan 8.150 nan 0.000 0.413 164 F N 0.443 120.365 119.950 -0.045 0.000 2.507 164 F HA 0.515 5.042 4.527 -0.000 0.000 0.327 164 F C 0.949 176.730 175.800 -0.032 0.000 1.068 164 F CA -0.430 57.539 58.000 -0.051 0.000 0.965 164 F CB 1.646 40.618 39.000 -0.047 0.000 1.192 164 F HN 0.753 nan 8.300 nan 0.000 0.476 165 Q N 1.572 121.423 119.800 0.085 0.000 2.443 165 Q HA 0.392 4.732 4.340 -0.000 0.000 0.232 165 Q C -2.702 173.216 176.000 -0.135 0.000 1.026 165 Q CA -1.854 53.937 55.803 -0.021 0.000 0.924 165 Q CB 0.015 28.706 28.738 -0.077 0.000 1.256 165 Q HN 0.254 nan 8.270 nan 0.000 0.519 166 P HA 0.061 nan 4.420 nan 0.000 0.261 166 P C -0.430 176.452 177.300 -0.697 0.000 1.173 166 P CA 1.118 63.617 63.100 -1.002 0.000 0.760 166 P CB 0.353 31.372 31.700 -1.135 0.000 0.783 167 G N 1.540 109.877 108.800 -0.770 0.000 2.323 167 G HA2 0.196 4.156 3.960 -0.000 0.000 0.291 167 G HA3 0.196 4.156 3.960 -0.000 0.000 0.291 167 G C -1.770 173.020 174.900 -0.184 0.000 1.278 167 G CA -0.603 44.286 45.100 -0.352 0.000 0.860 167 G HN 0.305 nan 8.290 nan 0.000 0.504 168 Q N -0.427 119.324 119.800 -0.082 0.000 2.199 168 Q HA 0.576 4.916 4.340 -0.000 0.000 0.232 168 Q C 1.462 177.454 176.000 -0.013 0.000 0.969 168 Q CA 0.465 56.263 55.803 -0.008 0.000 0.925 168 Q CB 0.937 29.670 28.738 -0.009 0.000 1.198 168 Q HN 1.958 nan 8.270 nan 0.000 0.494 169 G N 1.430 110.237 108.800 0.012 0.000 3.773 169 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.355 169 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.355 169 G C 0.946 175.822 174.900 -0.041 0.000 1.323 169 G CA 0.953 46.047 45.100 -0.010 0.000 1.103 169 G HN 0.622 nan 8.290 nan 0.000 0.716 170 I N 2.642 123.127 120.570 -0.142 0.000 2.852 170 I HA 0.304 4.474 4.170 -0.000 0.000 0.264 170 I C 1.949 177.868 176.117 -0.331 0.000 1.179 170 I CA 0.900 62.000 61.300 -0.333 0.000 1.480 170 I CB -0.461 37.180 38.000 -0.599 0.000 1.111 170 I HN 0.528 nan 8.210 nan 0.000 0.441 171 G N 0.442 109.149 108.800 -0.156 0.000 2.202 171 G HA2 0.292 4.252 3.960 -0.000 0.000 0.251 171 G HA3 0.292 4.252 3.960 -0.000 0.000 0.251 171 G C 0.950 175.911 174.900 0.102 0.000 1.219 171 G CA 0.429 45.508 45.100 -0.036 0.000 0.943 171 G HN 0.661 nan 8.290 nan 0.000 0.465 172 G N 2.476 111.417 108.800 0.236 0.000 2.279 172 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 172 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 172 G C 0.302 175.420 174.900 0.362 0.000 1.015 172 G CA 0.199 45.582 45.100 0.472 0.000 0.621 172 G HN 0.753 nan 8.290 nan 0.000 0.506 173 D N 1.374 121.915 120.400 0.234 0.000 2.378 173 D HA 0.537 5.177 4.640 -0.000 0.000 0.238 173 D C 0.555 176.962 176.300 0.179 0.000 1.180 173 D CA 1.236 55.349 54.000 0.187 0.000 0.895 173 D CB 1.245 42.104 40.800 0.099 0.000 1.192 173 D HN 1.000 nan 8.370 nan 0.000 0.438 174 A N 1.680 124.588 122.820 0.147 0.000 2.359 174 A HA 0.499 4.819 4.320 -0.000 0.000 0.303 174 A C -1.189 176.391 177.584 -0.006 0.000 1.066 174 A CA -0.674 51.360 52.037 -0.004 0.000 0.730 174 A CB 0.827 19.932 19.000 0.175 0.000 1.211 174 A HN 0.653 nan 8.150 nan 0.000 0.439 175 H N 0.964 119.877 119.070 -0.262 0.000 2.489 175 H HA 0.565 5.121 4.556 -0.000 0.000 0.343 175 H C -1.494 173.608 175.328 -0.376 0.000 1.086 175 H CA -0.511 55.439 56.048 -0.164 0.000 1.198 175 H CB 1.742 31.587 29.762 0.139 0.000 1.490 175 H HN 0.563 nan 8.280 nan 0.000 0.504 176 F N 0.999 120.833 119.950 -0.193 0.000 2.450 176 F HA 0.097 4.624 4.527 -0.000 0.000 0.332 176 F C 0.708 176.250 175.800 -0.430 0.000 1.093 176 F CA -0.919 56.848 58.000 -0.387 0.000 1.003 176 F CB 1.079 39.530 39.000 -0.915 0.000 1.151 176 F HN 0.522 nan 8.300 nan 0.000 0.474 177 D N 2.137 122.156 120.400 -0.636 0.000 2.412 177 D HA 0.105 4.745 4.640 -0.000 0.000 0.257 177 D C 0.805 177.159 176.300 0.091 0.000 1.217 177 D CA 0.310 53.781 54.000 -0.881 0.000 0.897 177 D CB 1.393 41.705 40.800 -0.813 0.000 1.132 177 D HN 0.723 nan 8.370 nan 0.000 0.493 178 A N 4.240 127.145 122.820 0.140 0.000 2.168 178 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 178 A C 1.499 179.196 177.584 0.188 0.000 1.152 178 A CA 0.693 52.923 52.037 0.321 0.000 0.716 178 A CB -0.015 19.140 19.000 0.259 0.000 0.794 178 A HN 0.664 nan 8.150 nan 0.000 0.465 179 E N 0.442 120.682 120.200 0.065 0.000 2.445 179 E HA 0.041 4.391 4.350 -0.000 0.000 0.189 179 E C -0.268 176.273 176.600 -0.098 0.000 1.069 179 E CA -0.160 56.242 56.400 0.003 0.000 0.871 179 E CB 0.249 29.956 29.700 0.012 0.000 0.991 179 E HN 0.506 nan 8.360 nan 0.000 0.481 180 E N 0.663 120.738 120.200 -0.209 0.000 2.280 180 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 180 E C -0.192 176.048 176.600 -0.601 0.000 1.088 180 E CA -0.179 55.903 56.400 -0.529 0.000 0.915 180 E CB 1.259 30.299 29.700 -1.100 0.000 1.141 180 E HN -0.191 nan 8.360 nan 0.000 0.433 181 T N 1.895 116.127 114.554 -0.537 0.000 3.316 181 T HA 0.191 4.541 4.350 -0.000 0.000 0.341 181 T C -0.501 173.983 174.700 -0.361 0.000 1.397 181 T CA -0.377 61.516 62.100 -0.345 0.000 1.085 181 T CB -0.537 68.197 68.868 -0.223 0.000 1.160 181 T HN 0.169 nan 8.240 nan 0.000 0.694 182 W N 3.109 124.436 121.300 0.045 0.000 2.368 182 W HA 0.371 5.031 4.660 -0.000 0.000 0.316 182 W C 1.241 177.771 176.519 0.018 0.000 1.375 182 W CA -0.747 56.628 57.345 0.050 0.000 1.261 182 W CB 0.393 29.882 29.460 0.048 0.000 1.298 182 W HN 0.438 nan 8.180 nan 0.000 0.539 183 T N -0.709 113.995 114.554 0.251 0.000 2.883 183 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 183 T C 0.144 174.939 174.700 0.159 0.000 1.041 183 T CA -0.878 61.302 62.100 0.134 0.000 1.007 183 T CB 1.751 70.640 68.868 0.035 0.000 1.220 183 T HN 0.517 nan 8.240 nan 0.000 0.552 184 N N -0.862 117.898 118.700 0.099 0.000 2.197 184 N HA 0.159 4.899 4.740 -0.000 0.000 0.201 184 N C 0.835 176.401 175.510 0.094 0.000 1.148 184 N CA 0.182 53.291 53.050 0.099 0.000 0.883 184 N CB 0.549 39.072 38.487 0.059 0.000 1.012 184 N HN 0.857 nan 8.380 nan 0.000 0.507 185 T N -2.232 112.348 114.554 0.044 0.000 2.923 185 T HA 0.155 4.505 4.350 -0.000 0.000 0.282 185 T C 1.441 176.017 174.700 -0.206 0.000 1.137 185 T CA 0.038 62.120 62.100 -0.029 0.000 0.958 185 T CB 0.554 69.372 68.868 -0.083 0.000 1.961 185 T HN -0.032 nan 8.240 nan 0.000 0.586 186 S N -0.218 115.158 115.700 -0.540 0.000 2.528 186 S HA 0.441 4.911 4.470 -0.000 0.000 0.219 186 S C 1.110 175.260 174.600 -0.749 0.000 0.985 186 S CA -0.179 57.163 58.200 -1.429 0.000 0.914 186 S CB -0.784 61.703 63.200 -1.188 0.000 0.776 186 S HN 1.035 nan 8.310 nan 0.000 0.526 187 A N 2.358 124.953 122.820 -0.374 0.000 2.445 187 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 187 A C 0.077 177.520 177.584 -0.234 0.000 1.075 187 A CA -0.533 51.350 52.037 -0.256 0.000 0.777 187 A CB -0.103 18.786 19.000 -0.185 0.000 1.013 187 A HN 0.361 nan 8.150 nan 0.000 0.493 188 N N 0.652 119.138 118.700 -0.357 0.000 2.475 188 N HA 0.345 5.084 4.740 -0.000 0.000 0.267 188 N C -1.334 173.824 175.510 -0.586 0.000 1.169 188 N CA 0.770 53.388 53.050 -0.720 0.000 0.947 188 N CB 0.109 37.833 38.487 -1.272 0.000 1.061 188 N HN 0.539 nan 8.380 nan 0.000 0.466 189 Y N 0.255 120.383 120.300 -0.287 0.000 2.376 189 Y HA 0.257 4.807 4.550 -0.000 0.000 0.340 189 Y C 0.746 176.723 175.900 0.129 0.000 0.965 189 Y CA -0.947 57.000 58.100 -0.256 0.000 1.078 189 Y CB 1.265 39.381 38.460 -0.572 0.000 1.193 189 Y HN 0.419 nan 8.280 nan 0.000 0.452 190 N N 3.577 122.549 118.700 0.454 0.000 2.438 190 N HA -0.057 4.683 4.740 -0.000 0.000 0.267 190 N C 0.808 176.609 175.510 0.484 0.000 1.222 190 N CA 0.085 53.420 53.050 0.476 0.000 0.930 190 N CB 0.843 39.671 38.487 0.568 0.000 1.083 190 N HN 0.823 nan 8.380 nan 0.000 0.476 191 L N 6.793 128.259 121.223 0.405 0.000 2.042 191 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 191 L C 1.879 178.754 176.870 0.009 0.000 1.076 191 L CA 1.703 56.615 54.840 0.120 0.000 0.749 191 L CB -0.976 41.057 42.059 -0.043 0.000 0.893 191 L HN 0.648 nan 8.230 nan 0.000 0.432 192 F N -0.115 119.820 119.950 -0.025 0.000 2.043 192 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 192 F C 2.096 177.837 175.800 -0.099 0.000 1.121 192 F CA 2.142 60.090 58.000 -0.087 0.000 1.199 192 F CB -0.694 38.275 39.000 -0.052 0.000 0.968 192 F HN 0.074 nan 8.300 nan 0.000 0.478 193 L N -0.490 120.554 121.223 -0.298 0.000 2.042 193 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 193 L C 2.425 179.204 176.870 -0.152 0.000 1.076 193 L CA 1.265 55.871 54.840 -0.390 0.000 0.749 193 L CB -0.867 41.141 42.059 -0.086 0.000 0.893 193 L HN 0.076 nan 8.230 nan 0.000 0.432 194 V N -0.109 119.850 119.914 0.074 0.000 2.343 194 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 194 V C 2.727 178.827 176.094 0.010 0.000 1.051 194 V CA 1.793 64.180 62.300 0.145 0.000 1.036 194 V CB -0.872 31.129 31.823 0.295 0.000 0.654 194 V HN 0.488 nan 8.190 nan 0.000 0.451 195 A N 0.100 122.791 122.820 -0.214 0.000 1.902 195 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 195 A C 2.421 179.420 177.584 -0.976 0.000 1.181 195 A CA 2.072 53.711 52.037 -0.664 0.000 0.623 195 A CB -0.837 17.625 19.000 -0.897 0.000 0.818 195 A HN 0.587 nan 8.150 nan 0.000 0.443 196 A N -1.229 121.220 122.820 -0.619 0.000 2.024 196 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 196 A C 1.968 179.589 177.584 0.061 0.000 1.164 196 A CA 2.160 54.005 52.037 -0.320 0.000 0.643 196 A CB -0.751 17.915 19.000 -0.557 0.000 0.806 196 A HN 0.805 nan 8.150 nan 0.000 0.451 197 H N -0.481 118.527 119.070 -0.103 0.000 2.343 197 H HA -0.012 4.544 4.556 -0.000 0.000 0.303 197 H C 1.959 177.258 175.328 -0.049 0.000 1.068 197 H CA 1.573 57.626 56.048 0.008 0.000 1.359 197 H CB 0.111 29.896 29.762 0.038 0.000 1.402 197 H HN 0.341 nan 8.280 nan 0.000 0.515 198 E N 0.291 120.487 120.200 -0.007 0.000 2.077 198 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 198 E C 2.032 178.689 176.600 0.094 0.000 0.989 198 E CA 0.594 57.005 56.400 0.019 0.000 0.800 198 E CB -0.440 29.185 29.700 -0.125 0.000 0.746 198 E HN 0.486 nan 8.360 nan 0.000 0.452 199 F N 0.936 120.815 119.950 -0.118 0.000 2.269 199 F HA -0.019 4.508 4.527 -0.000 0.000 0.301 199 F C 2.414 177.953 175.800 -0.435 0.000 1.082 199 F CA 0.906 58.770 58.000 -0.226 0.000 1.360 199 F CB -1.462 37.315 39.000 -0.373 0.000 1.041 199 F HN 0.074 nan 8.300 nan 0.000 0.512 200 G N -0.976 107.618 108.800 -0.344 0.000 2.408 200 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 200 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 200 G C 1.601 176.208 174.900 -0.488 0.000 1.150 200 G CA 0.644 45.221 45.100 -0.873 0.000 0.776 200 G HN 0.330 nan 8.290 nan 0.000 0.542 201 H N 0.802 119.725 119.070 -0.245 0.000 2.389 201 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 201 H C 2.958 178.260 175.328 -0.044 0.000 1.081 201 H CA 1.321 57.264 56.048 -0.174 0.000 1.345 201 H CB -0.208 29.446 29.762 -0.180 0.000 1.393 201 H HN 0.284 nan 8.280 nan 0.000 0.520 202 S N 0.592 116.401 115.700 0.181 0.000 2.383 202 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 202 S C 2.265 177.144 174.600 0.465 0.000 1.026 202 S CA 0.560 58.950 58.200 0.317 0.000 0.981 202 S CB -0.169 63.248 63.200 0.361 0.000 0.818 202 S HN 0.280 nan 8.310 nan 0.000 0.472 203 L N 0.524 121.930 121.223 0.304 0.000 2.552 203 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 203 L C 1.801 178.870 176.870 0.332 0.000 1.146 203 L CA 0.590 55.704 54.840 0.456 0.000 0.858 203 L CB -0.446 41.700 42.059 0.144 0.000 0.969 203 L HN 0.553 nan 8.230 nan 0.000 0.451 204 G N -0.716 108.150 108.800 0.110 0.000 2.211 204 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.201 204 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.201 204 G C -0.048 174.828 174.900 -0.039 0.000 0.997 204 G CA -0.609 44.493 45.100 0.002 0.000 0.652 204 G HN 0.061 nan 8.290 nan 0.000 0.500 205 L N 1.486 122.658 121.223 -0.084 0.000 2.452 205 L HA 0.730 5.070 4.340 -0.000 0.000 0.267 205 L C 1.011 177.842 176.870 -0.065 0.000 1.188 205 L CA 1.043 55.819 54.840 -0.106 0.000 0.821 205 L CB 1.146 43.084 42.059 -0.202 0.000 1.102 205 L HN 0.568 nan 8.230 nan 0.000 0.470 206 A N 1.150 123.941 122.820 -0.047 0.000 2.468 206 A HA 0.568 4.888 4.320 -0.000 0.000 0.277 206 A C -0.629 176.935 177.584 -0.034 0.000 1.203 206 A CA -0.492 51.530 52.037 -0.025 0.000 0.932 206 A CB 0.190 19.189 19.000 -0.002 0.000 1.438 206 A HN 0.754 nan 8.150 nan 0.000 0.468 207 H N -0.433 118.707 119.070 0.116 0.000 2.615 207 H HA 0.427 4.983 4.556 -0.000 0.000 0.363 207 H C 0.444 175.818 175.328 0.077 0.000 1.148 207 H CA 0.929 57.034 56.048 0.096 0.000 1.401 207 H CB 0.994 30.807 29.762 0.085 0.000 1.461 207 H HN 0.591 nan 8.280 nan 0.000 0.588 208 S N -0.010 115.852 115.700 0.269 0.000 2.681 208 S HA 0.208 4.678 4.470 -0.000 0.000 0.299 208 S C 0.792 175.525 174.600 0.222 0.000 1.113 208 S CA -0.264 58.065 58.200 0.215 0.000 1.013 208 S CB 0.988 64.328 63.200 0.232 0.000 1.076 208 S HN 0.726 nan 8.310 nan 0.000 0.534 209 S N 0.888 116.715 115.700 0.213 0.000 2.539 209 S HA 0.196 4.666 4.470 -0.000 0.000 0.221 209 S C -0.100 174.678 174.600 0.296 0.000 0.987 209 S CA -0.341 58.005 58.200 0.242 0.000 0.929 209 S CB -0.119 63.167 63.200 0.144 0.000 0.832 209 S HN 0.693 nan 8.310 nan 0.000 0.492 210 D N 3.696 124.243 120.400 0.245 0.000 2.339 210 D HA 0.251 4.891 4.640 -0.000 0.000 0.241 210 D C -1.349 174.935 176.300 -0.026 0.000 1.183 210 D CA -2.210 51.852 54.000 0.104 0.000 0.859 210 D CB 1.724 42.570 40.800 0.077 0.000 1.067 210 D HN 0.057 nan 8.370 nan 0.000 0.484 211 P HA -0.087 nan 4.420 nan 0.000 0.223 211 P C 0.984 178.003 177.300 -0.468 0.000 1.144 211 P CA 0.723 63.289 63.100 -0.890 0.000 0.783 211 P CB 0.321 31.683 31.700 -0.564 0.000 0.771 212 G N -0.717 107.960 108.800 -0.204 0.000 2.887 212 G HA2 0.307 4.267 3.960 -0.000 0.000 0.211 212 G HA3 0.307 4.267 3.960 -0.000 0.000 0.211 212 G C 0.663 175.551 174.900 -0.019 0.000 1.152 212 G CA 0.299 45.338 45.100 -0.102 0.000 0.769 212 G HN 0.452 nan 8.290 nan 0.000 0.541 213 A N 0.531 123.373 122.820 0.036 0.000 2.462 213 A HA 0.445 4.765 4.320 -0.000 0.000 0.243 213 A C 1.413 179.103 177.584 0.178 0.000 1.076 213 A CA -0.415 51.693 52.037 0.118 0.000 0.773 213 A CB 0.570 19.676 19.000 0.176 0.000 1.010 213 A HN 0.362 nan 8.150 nan 0.000 0.493 214 L N 2.496 123.821 121.223 0.170 0.000 2.083 214 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 214 L C 1.660 178.747 176.870 0.363 0.000 1.083 214 L CA 1.843 56.809 54.840 0.211 0.000 0.752 214 L CB -0.550 41.595 42.059 0.143 0.000 0.899 214 L HN 0.668 nan 8.230 nan 0.000 0.433 215 M N -0.678 119.123 119.600 0.336 0.000 2.696 215 M HA 0.015 4.495 4.480 -0.000 0.000 0.220 215 M C -0.234 176.375 176.300 0.515 0.000 1.133 215 M CA -0.261 55.246 55.300 0.345 0.000 1.016 215 M CB -1.749 30.945 32.600 0.156 0.000 1.740 215 M HN 0.176 nan 8.290 nan 0.000 0.502 216 Y N 1.975 122.457 120.300 0.302 0.000 2.511 216 Y HA 0.114 4.664 4.550 -0.000 0.000 0.332 216 Y C -1.448 174.534 175.900 0.137 0.000 1.177 216 Y CA -1.462 56.743 58.100 0.175 0.000 1.422 216 Y CB 0.504 39.011 38.460 0.078 0.000 1.271 216 Y HN 0.100 nan 8.280 nan 0.000 0.550 217 P HA -0.195 nan 4.420 nan 0.000 0.216 217 P C -0.806 176.261 177.300 -0.388 0.000 1.154 217 P CA 1.829 64.461 63.100 -0.779 0.000 0.865 217 P CB 0.169 31.339 31.700 -0.883 0.000 0.789 218 N N -2.453 116.082 118.700 -0.274 0.000 2.417 218 N HA 0.224 4.964 4.740 -0.000 0.000 0.300 218 N C -0.610 174.999 175.510 0.164 0.000 1.102 218 N CA -0.855 52.202 53.050 0.011 0.000 0.886 218 N CB 0.633 39.176 38.487 0.093 0.000 1.203 218 N HN -0.080 nan 8.380 nan 0.000 0.496 219 Y N 1.629 121.951 120.300 0.036 0.000 2.511 219 Y HA 0.339 4.889 4.550 -0.000 0.000 0.347 219 Y C -0.335 175.646 175.900 0.134 0.000 1.257 219 Y CA -0.127 58.021 58.100 0.080 0.000 1.469 219 Y CB 0.428 38.976 38.460 0.145 0.000 1.353 219 Y HN 0.564 nan 8.280 nan 0.000 0.617 220 A N 5.328 127.737 122.820 -0.685 0.000 2.560 220 A HA 0.382 4.702 4.320 -0.000 0.000 0.300 220 A C -1.892 175.319 177.584 -0.621 0.000 1.062 220 A CA -0.757 51.015 52.037 -0.442 0.000 0.767 220 A CB -0.128 18.774 19.000 -0.164 0.000 1.288 220 A HN 0.679 nan 8.150 nan 0.000 0.396 221 F N 2.985 122.649 119.950 -0.477 0.000 2.418 221 F HA 0.776 5.303 4.527 -0.000 0.000 0.341 221 F C 0.424 176.131 175.800 -0.156 0.000 1.120 221 F CA 0.192 58.017 58.000 -0.292 0.000 1.232 221 F CB 0.725 39.667 39.000 -0.098 0.000 1.175 221 F HN 0.581 nan 8.300 nan 0.000 0.569 222 R N 3.141 122.958 120.500 -1.139 0.000 2.604 222 R HA 0.171 4.511 4.340 -0.000 0.000 0.270 222 R C -1.139 174.555 176.300 -1.010 0.000 1.052 222 R CA -1.053 54.620 56.100 -0.713 0.000 0.902 222 R CB 1.417 31.558 30.300 -0.264 0.000 1.233 222 R HN 0.585 nan 8.270 nan 0.000 0.455 223 E N 1.640 121.543 120.200 -0.495 0.000 2.765 223 E HA -0.080 4.270 4.350 -0.000 0.000 0.256 223 E C 0.873 177.402 176.600 -0.118 0.000 0.935 223 E CA 0.725 56.983 56.400 -0.236 0.000 0.954 223 E CB 0.502 30.190 29.700 -0.019 0.000 0.908 223 E HN 0.697 nan 8.360 nan 0.000 0.500 224 T N -1.454 113.061 114.554 -0.065 0.000 3.031 224 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 224 T C 0.928 175.631 174.700 0.005 0.000 1.060 224 T CA 0.214 62.313 62.100 -0.002 0.000 1.135 224 T CB 0.053 68.947 68.868 0.043 0.000 0.896 224 T HN 0.327 nan 8.240 nan 0.000 0.472 225 S N 2.171 117.878 115.700 0.013 0.000 2.533 225 S HA 0.250 4.720 4.470 -0.000 0.000 0.282 225 S C 0.197 174.813 174.600 0.026 0.000 1.304 225 S CA -0.360 57.835 58.200 -0.009 0.000 1.063 225 S CB -0.443 62.760 63.200 0.004 0.000 0.881 225 S HN 0.628 nan 8.310 nan 0.000 0.493 226 N N -0.553 118.153 118.700 0.009 0.000 2.741 226 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 226 N C -0.898 174.637 175.510 0.041 0.000 1.115 226 N CA 0.731 53.789 53.050 0.013 0.000 0.724 226 N CB -1.599 36.889 38.487 0.001 0.000 1.090 226 N HN 0.807 nan 8.380 nan 0.000 0.558 227 Y N 2.011 122.290 120.300 -0.035 0.000 2.319 227 Y HA 0.379 4.928 4.550 -0.000 0.000 0.328 227 Y C 0.409 176.321 175.900 0.019 0.000 1.133 227 Y CA 0.026 58.130 58.100 0.006 0.000 1.265 227 Y CB 0.745 39.264 38.460 0.098 0.000 1.218 227 Y HN 0.141 nan 8.280 nan 0.000 0.508 228 S N 6.005 121.289 115.700 -0.694 0.000 2.570 228 S HA 0.483 4.953 4.470 -0.000 0.000 0.286 228 S C -1.324 172.857 174.600 -0.698 0.000 1.099 228 S CA -1.099 56.816 58.200 -0.475 0.000 0.913 228 S CB 1.536 64.578 63.200 -0.263 0.000 1.085 228 S HN 0.747 nan 8.310 nan 0.000 0.480 229 L N 2.422 123.414 121.223 -0.385 0.000 2.540 229 L HA 0.343 4.683 4.340 -0.000 0.000 0.276 229 L C -2.315 174.401 176.870 -0.256 0.000 1.212 229 L CA -0.924 53.717 54.840 -0.332 0.000 0.893 229 L CB -0.297 41.560 42.059 -0.337 0.000 1.138 229 L HN 0.554 nan 8.230 nan 0.000 0.491 230 P HA 0.069 nan 4.420 nan 0.000 0.271 230 P C 0.129 177.396 177.300 -0.056 0.000 1.216 230 P CA -0.355 62.680 63.100 -0.110 0.000 0.771 230 P CB 0.586 32.257 31.700 -0.048 0.000 0.864 231 Q N 1.937 121.712 119.800 -0.042 0.000 2.156 231 Q HA -0.283 4.057 4.340 -0.000 0.000 0.211 231 Q C 1.508 177.522 176.000 0.024 0.000 0.995 231 Q CA 2.282 58.080 55.803 -0.010 0.000 0.877 231 Q CB -0.604 28.128 28.738 -0.010 0.000 0.920 231 Q HN 0.613 nan 8.270 nan 0.000 0.416 232 D N 0.493 120.913 120.400 0.032 0.000 2.104 232 D HA -0.168 4.471 4.640 -0.000 0.000 0.194 232 D C 1.278 177.635 176.300 0.095 0.000 0.994 232 D CA 1.543 55.581 54.000 0.063 0.000 0.830 232 D CB -0.030 40.813 40.800 0.072 0.000 0.959 232 D HN 0.193 nan 8.370 nan 0.000 0.452 233 D N -0.408 120.051 120.400 0.098 0.000 2.144 233 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 233 D C 2.173 178.583 176.300 0.184 0.000 0.984 233 D CA 0.601 54.700 54.000 0.165 0.000 0.834 233 D CB -0.086 40.768 40.800 0.089 0.000 0.955 233 D HN 0.298 nan 8.370 nan 0.000 0.465 234 I N 2.048 122.672 120.570 0.091 0.000 2.208 234 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 234 I C 1.710 177.905 176.117 0.130 0.000 1.097 234 I CA 1.285 62.644 61.300 0.099 0.000 1.363 234 I CB -0.523 37.502 38.000 0.042 0.000 1.051 234 I HN -0.125 nan 8.210 nan 0.000 0.413 235 D N 0.224 120.686 120.400 0.104 0.000 2.218 235 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 235 D C 2.264 178.636 176.300 0.120 0.000 0.976 235 D CA 1.246 55.304 54.000 0.096 0.000 0.853 235 D CB -0.609 40.235 40.800 0.072 0.000 0.939 235 D HN 0.406 nan 8.370 nan 0.000 0.481 236 G N 1.624 110.520 108.800 0.161 0.000 2.524 236 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.215 236 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.215 236 G C 1.532 176.547 174.900 0.192 0.000 1.239 236 G CA 1.218 46.423 45.100 0.176 0.000 0.798 236 G HN 0.305 nan 8.290 nan 0.000 0.557 237 I N 0.001 120.754 120.570 0.306 0.000 2.361 237 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 237 I C 2.448 178.749 176.117 0.306 0.000 1.133 237 I CA 1.299 62.810 61.300 0.352 0.000 1.413 237 I CB -0.988 37.311 38.000 0.498 0.000 1.073 237 I HN 0.164 nan 8.210 nan 0.000 0.424 238 Q N 1.501 121.441 119.800 0.233 0.000 2.170 238 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 238 Q C 2.252 178.327 176.000 0.124 0.000 0.976 238 Q CA 2.038 57.945 55.803 0.174 0.000 0.858 238 Q CB -0.420 28.397 28.738 0.132 0.000 0.907 238 Q HN 0.633 nan 8.270 nan 0.000 0.433 239 A N -0.471 122.408 122.820 0.097 0.000 2.067 239 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 239 A C 1.670 179.250 177.584 -0.006 0.000 1.156 239 A CA 0.870 52.934 52.037 0.046 0.000 0.683 239 A CB -0.258 18.766 19.000 0.040 0.000 0.808 239 A HN 0.392 nan 8.150 nan 0.000 0.455 240 I N -2.027 118.521 120.570 -0.038 0.000 2.368 240 I HA 0.002 4.172 4.170 -0.000 0.000 0.238 240 I C 1.862 177.796 176.117 -0.306 0.000 1.076 240 I CA 1.038 62.188 61.300 -0.250 0.000 1.397 240 I CB -1.499 36.214 38.000 -0.477 0.000 1.141 240 I HN 0.346 nan 8.210 nan 0.000 0.430 241 Y N 0.780 121.121 120.300 0.068 0.000 3.197 241 Y HA 0.591 5.141 4.550 -0.000 0.000 0.390 241 Y C 1.351 177.286 175.900 0.059 0.000 1.059 241 Y CA -0.028 58.112 58.100 0.066 0.000 1.483 241 Y CB -0.881 37.627 38.460 0.080 0.000 1.308 241 Y HN 0.037 nan 8.280 nan 0.000 0.757 242 G N 0.000 108.974 108.800 0.290 0.000 5.446 242 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 242 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 242 G CA 0.000 45.198 45.100 0.164 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925