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 1mnc_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPKWERTNLT YRIRNYTPQL SEAEVERAIK DAFELWSVAS PLIFTGISQG DATA SEQUENCE EADINIAFYQ RDHGDGSPFD 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 106 G C 0.000 174.751 174.900 -0.248 0.000 0.946 106 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 107 P HA 0.201 nan 4.420 nan 0.000 0.271 107 P C 0.293 177.472 177.300 -0.201 0.000 1.220 107 P CA -0.218 62.699 63.100 -0.305 0.000 0.768 107 P CB 2.088 33.830 31.700 0.069 0.000 0.848 108 K N 2.204 122.455 120.400 -0.248 0.000 2.044 108 K HA -0.005 4.317 4.320 0.002 0.000 0.204 108 K C 0.266 176.806 176.600 -0.099 0.000 1.049 108 K CA 0.951 57.136 56.287 -0.171 0.000 0.945 108 K CB -0.330 32.047 32.500 -0.205 0.000 0.724 108 K HN 0.530 nan 8.250 nan 0.000 0.440 109 W N 2.090 123.537 121.300 0.244 0.000 2.287 109 W HA 0.089 4.750 4.660 0.002 0.000 0.313 109 W C 1.287 177.916 176.519 0.184 0.000 1.267 109 W CA -0.419 57.048 57.345 0.203 0.000 1.201 109 W CB 0.790 30.356 29.460 0.176 0.000 1.196 109 W HN 0.029 nan 8.180 nan 0.000 0.536 110 E N 2.315 122.734 120.200 0.365 0.000 2.474 110 E HA 0.073 4.424 4.350 0.002 0.000 0.194 110 E C 0.295 177.002 176.600 0.179 0.000 1.041 110 E CA 0.455 56.987 56.400 0.219 0.000 0.874 110 E CB 0.331 30.112 29.700 0.135 0.000 0.914 110 E HN 0.457 nan 8.360 nan 0.000 0.498 111 R N -0.905 119.705 120.500 0.184 0.000 2.778 111 R HA 0.327 4.669 4.340 0.002 0.000 0.277 111 R C 0.837 177.120 176.300 -0.029 0.000 0.977 111 R CA -0.245 55.885 56.100 0.050 0.000 0.950 111 R CB 1.434 31.726 30.300 -0.014 0.000 1.165 111 R HN -0.217 nan 8.270 nan 0.000 0.474 112 T N 0.142 114.633 114.554 -0.104 0.000 3.015 112 T HA 0.078 4.429 4.350 0.002 0.000 0.250 112 T C -0.042 174.459 174.700 -0.332 0.000 1.057 112 T CA 0.531 62.510 62.100 -0.202 0.000 1.066 112 T CB 0.058 68.861 68.868 -0.107 0.000 0.959 112 T HN 0.416 nan 8.240 nan 0.000 0.488 113 N N 1.639 120.167 118.700 -0.287 0.000 2.527 113 N HA 0.410 5.151 4.740 0.002 0.000 0.236 113 N C -1.595 173.688 175.510 -0.378 0.000 0.999 113 N CA -0.329 52.525 53.050 -0.328 0.000 0.935 113 N CB 0.625 38.984 38.487 -0.214 0.000 1.132 113 N HN 0.024 nan 8.380 nan 0.000 0.511 114 L N 1.581 122.483 121.223 -0.535 0.000 2.331 114 L HA 0.557 4.898 4.340 0.002 0.000 0.275 114 L C 0.640 177.302 176.870 -0.347 0.000 1.022 114 L CA -0.657 53.868 54.840 -0.526 0.000 0.812 114 L CB 1.483 43.099 42.059 -0.739 0.000 1.257 114 L HN 0.490 nan 8.230 nan 0.000 0.435 115 T N -0.337 114.057 114.554 -0.266 0.000 2.940 115 T HA 0.786 5.137 4.350 0.002 0.000 0.288 115 T C -0.720 173.932 174.700 -0.080 0.000 1.033 115 T CA -0.539 61.450 62.100 -0.185 0.000 1.033 115 T CB 1.679 70.446 68.868 -0.169 0.000 1.079 115 T HN 0.447 nan 8.240 nan 0.000 0.496 116 Y N -0.652 119.554 120.300 -0.156 0.000 2.562 116 Y HA 0.832 5.383 4.550 0.002 0.000 0.345 116 Y C -0.725 175.168 175.900 -0.011 0.000 1.045 116 Y CA -1.530 56.516 58.100 -0.089 0.000 1.028 116 Y CB 1.775 40.145 38.460 -0.150 0.000 1.297 116 Y HN 0.986 nan 8.280 nan 0.000 0.463 117 R N 3.094 123.718 120.500 0.208 0.000 2.564 117 R HA 0.604 4.945 4.340 0.002 0.000 0.284 117 R C -2.069 174.345 176.300 0.191 0.000 1.031 117 R CA -0.727 55.449 56.100 0.126 0.000 0.904 117 R CB 1.497 31.841 30.300 0.072 0.000 1.199 117 R HN 0.946 nan 8.270 nan 0.000 0.443 118 I N 6.010 126.666 120.570 0.142 0.000 2.281 118 I HA 0.178 4.349 4.170 0.002 0.000 0.293 118 I C 1.421 177.491 176.117 -0.079 0.000 1.085 118 I CA -0.550 60.754 61.300 0.006 0.000 1.257 118 I CB 1.012 38.950 38.000 -0.104 0.000 1.430 118 I HN 0.554 nan 8.210 nan 0.000 0.489 119 R N 4.038 124.521 120.500 -0.030 0.000 2.073 119 R HA -0.058 4.284 4.340 0.002 0.000 0.234 119 R C 0.209 176.503 176.300 -0.010 0.000 1.134 119 R CA 1.101 57.209 56.100 0.013 0.000 0.952 119 R CB -0.509 29.832 30.300 0.067 0.000 0.850 119 R HN 0.739 nan 8.270 nan 0.000 0.433 120 N N -1.909 116.739 118.700 -0.086 0.000 2.853 120 N HA 0.228 4.969 4.740 0.002 0.000 0.258 120 N C -1.327 174.078 175.510 -0.174 0.000 1.444 120 N CA -0.743 52.309 53.050 0.003 0.000 0.837 120 N CB 0.552 39.099 38.487 0.101 0.000 1.489 120 N HN -0.132 nan 8.380 nan 0.000 0.529 121 Y N -1.572 118.750 120.300 0.037 0.000 2.602 121 Y HA 0.614 5.164 4.550 0.001 0.000 0.342 121 Y C 0.480 176.036 175.900 -0.574 0.000 1.029 121 Y CA -0.923 57.053 58.100 -0.207 0.000 1.080 121 Y CB 2.240 40.624 38.460 -0.126 0.000 1.284 121 Y HN 0.602 nan 8.280 nan 0.000 0.485 122 T N 3.429 117.417 114.554 -0.943 0.000 2.845 122 T HA 0.251 4.603 4.350 0.002 0.000 0.288 122 T C -1.768 172.764 174.700 -0.281 0.000 0.980 122 T CA -2.087 59.567 62.100 -0.743 0.000 1.071 122 T CB 0.841 69.143 68.868 -0.943 0.000 0.941 122 T HN 0.485 nan 8.240 nan 0.000 0.487 123 P HA 0.037 nan 4.420 nan 0.000 0.241 123 P C 0.832 178.098 177.300 -0.056 0.000 1.191 123 P CA 0.546 63.600 63.100 -0.076 0.000 0.771 123 P CB 0.277 31.951 31.700 -0.042 0.000 0.929 124 Q N -0.560 119.210 119.800 -0.049 0.000 2.230 124 Q HA 0.076 4.417 4.340 0.002 0.000 0.202 124 Q C 0.913 176.906 176.000 -0.011 0.000 0.963 124 Q CA 0.670 56.466 55.803 -0.011 0.000 0.866 124 Q CB 0.040 28.801 28.738 0.039 0.000 0.931 124 Q HN 0.339 nan 8.270 nan 0.000 0.452 125 L N 0.090 121.294 121.223 -0.032 0.000 2.323 125 L HA 0.321 4.663 4.340 0.002 0.000 0.265 125 L C 0.274 177.122 176.870 -0.037 0.000 1.012 125 L CA -0.967 53.862 54.840 -0.018 0.000 0.820 125 L CB 1.923 43.979 42.059 -0.005 0.000 1.334 125 L HN 0.031 nan 8.230 nan 0.000 0.427 126 S N -0.603 115.078 115.700 -0.032 0.000 2.606 126 S HA 0.096 4.568 4.470 0.002 0.000 0.257 126 S C 0.704 175.262 174.600 -0.071 0.000 1.327 126 S CA -0.348 57.819 58.200 -0.056 0.000 0.984 126 S CB 0.776 63.949 63.200 -0.045 0.000 0.941 126 S HN 0.704 nan 8.310 nan 0.000 0.576 127 E N 0.622 120.731 120.200 -0.152 0.000 2.150 127 E HA -0.080 4.272 4.350 0.002 0.000 0.193 127 E C 2.267 178.851 176.600 -0.026 0.000 0.985 127 E CA 1.044 57.306 56.400 -0.230 0.000 0.814 127 E CB -0.408 28.969 29.700 -0.539 0.000 0.752 127 E HN 0.781 nan 8.360 nan 0.000 0.466 128 A N 1.389 124.197 122.820 -0.021 0.000 1.930 128 A HA -0.196 4.125 4.320 0.002 0.000 0.217 128 A C 1.891 179.506 177.584 0.052 0.000 1.175 128 A CA 1.159 53.212 52.037 0.026 0.000 0.627 128 A CB -0.248 18.757 19.000 0.009 0.000 0.815 128 A HN 0.129 nan 8.150 nan 0.000 0.443 129 E N -0.412 119.810 120.200 0.036 0.000 2.072 129 E HA -0.109 4.242 4.350 0.002 0.000 0.191 129 E C 1.988 178.630 176.600 0.070 0.000 0.985 129 E CA 1.197 57.623 56.400 0.043 0.000 0.801 129 E CB -0.206 29.510 29.700 0.027 0.000 0.750 129 E HN 0.386 nan 8.360 nan 0.000 0.452 130 V N 1.478 121.448 119.914 0.093 0.000 2.261 130 V HA -0.270 3.851 4.120 0.002 0.000 0.246 130 V C 2.010 178.199 176.094 0.159 0.000 1.047 130 V CA 1.989 64.364 62.300 0.125 0.000 1.015 130 V CB -0.443 31.512 31.823 0.220 0.000 0.642 130 V HN 0.241 nan 8.190 nan 0.000 0.446 131 E N -0.324 120.004 120.200 0.214 0.000 2.118 131 E HA -0.266 4.085 4.350 0.002 0.000 0.195 131 E C 2.430 179.144 176.600 0.189 0.000 0.992 131 E CA 1.310 57.847 56.400 0.229 0.000 0.804 131 E CB -0.211 29.626 29.700 0.228 0.000 0.741 131 E HN 0.421 nan 8.360 nan 0.000 0.458 132 R N 0.706 121.288 120.500 0.136 0.000 2.073 132 R HA -0.064 4.277 4.340 0.002 0.000 0.229 132 R C 2.244 178.615 176.300 0.119 0.000 1.120 132 R CA 1.149 57.317 56.100 0.113 0.000 0.967 132 R CB -0.162 30.178 30.300 0.067 0.000 0.862 132 R HN 0.141 nan 8.270 nan 0.000 0.436 133 A N 1.794 124.683 122.820 0.115 0.000 1.877 133 A HA -0.138 4.183 4.320 0.002 0.000 0.216 133 A C 2.119 179.818 177.584 0.193 0.000 1.186 133 A CA 1.266 53.402 52.037 0.164 0.000 0.620 133 A CB -0.437 18.643 19.000 0.132 0.000 0.822 133 A HN 0.284 nan 8.150 nan 0.000 0.443 134 I N -0.005 120.640 120.570 0.124 0.000 2.226 134 I HA -0.218 3.953 4.170 0.002 0.000 0.245 134 I C 2.379 178.589 176.117 0.155 0.000 1.100 134 I CA 2.007 63.376 61.300 0.115 0.000 1.374 134 I CB -1.159 36.913 38.000 0.121 0.000 1.057 134 I HN 0.468 nan 8.210 nan 0.000 0.413 135 K N 0.940 121.476 120.400 0.226 0.000 2.025 135 K HA -0.191 4.130 4.320 0.002 0.000 0.207 135 K C 1.688 178.446 176.600 0.264 0.000 1.049 135 K CA 1.644 58.103 56.287 0.287 0.000 0.933 135 K CB 0.037 32.709 32.500 0.285 0.000 0.714 135 K HN 0.158 nan 8.250 nan 0.000 0.438 136 D N 0.500 121.043 120.400 0.238 0.000 2.144 136 D HA -0.143 4.498 4.640 0.002 0.000 0.199 136 D C 1.753 178.312 176.300 0.431 0.000 0.984 136 D CA 1.310 55.466 54.000 0.260 0.000 0.834 136 D CB -0.200 40.646 40.800 0.076 0.000 0.955 136 D HN 0.378 nan 8.370 nan 0.000 0.465 137 A N 0.066 123.122 122.820 0.394 0.000 1.902 137 A HA -0.141 4.181 4.320 0.002 0.000 0.217 137 A C 1.976 179.666 177.584 0.177 0.000 1.181 137 A CA 0.946 53.093 52.037 0.183 0.000 0.623 137 A CB -0.767 18.213 19.000 -0.033 0.000 0.818 137 A HN 0.117 nan 8.150 nan 0.000 0.443 138 F N -0.030 120.002 119.950 0.137 0.000 2.187 138 F HA -0.005 4.523 4.527 0.002 0.000 0.295 138 F C 2.318 178.148 175.800 0.051 0.000 1.091 138 F CA 1.461 59.356 58.000 -0.174 0.000 1.308 138 F CB -0.513 38.076 39.000 -0.685 0.000 1.030 138 F HN 0.132 nan 8.300 nan 0.000 0.487 139 E N 0.130 120.527 120.200 0.329 0.000 2.209 139 E HA -0.183 4.168 4.350 0.002 0.000 0.196 139 E C 2.150 178.869 176.600 0.199 0.000 0.993 139 E CA 0.561 57.125 56.400 0.274 0.000 0.819 139 E CB -0.667 29.166 29.700 0.221 0.000 0.745 139 E HN 0.164 nan 8.360 nan 0.000 0.477 140 L N -1.009 120.290 121.223 0.127 0.000 2.012 140 L HA -0.148 4.193 4.340 0.002 0.000 0.210 140 L C 1.818 178.601 176.870 -0.146 0.000 1.073 140 L CA 1.744 56.543 54.840 -0.067 0.000 0.748 140 L CB -0.707 41.215 42.059 -0.228 0.000 0.891 140 L HN 0.286 nan 8.230 nan 0.000 0.431 141 W N -1.698 119.689 121.300 0.145 0.000 2.409 141 W HA -0.083 4.580 4.660 0.004 0.000 0.299 141 W C 2.848 179.499 176.519 0.220 0.000 1.203 141 W CA 0.954 58.401 57.345 0.169 0.000 1.298 141 W CB -0.689 28.878 29.460 0.179 0.000 1.127 141 W HN -0.053 nan 8.180 nan 0.000 0.528 142 S N 0.466 116.464 115.700 0.497 0.000 2.383 142 S HA -0.201 4.270 4.470 0.002 0.000 0.229 142 S C 1.898 176.621 174.600 0.204 0.000 1.030 142 S CA 1.726 60.148 58.200 0.369 0.000 1.002 142 S CB -0.652 62.761 63.200 0.356 0.000 0.829 142 S HN 0.199 nan 8.310 nan 0.000 0.467 143 V N -1.065 118.943 119.914 0.156 0.000 3.305 143 V HA 0.354 4.475 4.120 0.002 0.000 0.269 143 V C 1.365 177.508 176.094 0.082 0.000 1.157 143 V CA 1.224 63.580 62.300 0.092 0.000 1.157 143 V CB -0.564 31.294 31.823 0.060 0.000 0.772 143 V HN 0.380 nan 8.190 nan 0.000 0.498 144 A N 0.142 123.033 122.820 0.117 0.000 2.508 144 A HA 0.694 5.016 4.320 0.002 0.000 0.257 144 A C 0.866 178.542 177.584 0.153 0.000 1.226 144 A CA 0.504 52.610 52.037 0.116 0.000 0.947 144 A CB -0.013 19.058 19.000 0.120 0.000 1.079 144 A HN 0.939 nan 8.150 nan 0.000 0.531 145 S N -2.031 113.759 115.700 0.150 0.000 2.688 145 S HA 0.598 5.069 4.470 0.002 0.000 0.275 145 S C -3.022 171.620 174.600 0.069 0.000 1.175 145 S CA -0.789 57.492 58.200 0.136 0.000 0.818 145 S CB 0.842 64.140 63.200 0.164 0.000 1.157 145 S HN -0.109 nan 8.310 nan 0.000 0.482 146 P HA 0.355 nan 4.420 nan 0.000 0.253 146 P C -0.490 176.746 177.300 -0.106 0.000 1.260 146 P CA -0.007 63.084 63.100 -0.015 0.000 0.800 146 P CB -0.207 31.498 31.700 0.007 0.000 1.162 147 L N 0.061 121.186 121.223 -0.165 0.000 2.371 147 L HA 0.346 4.687 4.340 0.002 0.000 0.272 147 L C 0.311 176.934 176.870 -0.412 0.000 1.124 147 L CA -0.389 54.227 54.840 -0.373 0.000 0.816 147 L CB 0.495 42.283 42.059 -0.452 0.000 1.129 147 L HN -0.177 nan 8.230 nan 0.000 0.448 148 I N 2.120 122.284 120.570 -0.676 0.000 2.545 148 I HA 0.396 4.568 4.170 0.002 0.000 0.292 148 I C -0.925 174.651 176.117 -0.902 0.000 1.040 148 I CA -0.164 60.816 61.300 -0.533 0.000 1.068 148 I CB 1.936 39.785 38.000 -0.252 0.000 1.251 148 I HN 0.258 nan 8.210 nan 0.000 0.424 149 F N 3.012 122.869 119.950 -0.156 0.000 2.444 149 F HA 0.618 5.146 4.527 0.002 0.000 0.342 149 F C 0.209 175.942 175.800 -0.113 0.000 1.121 149 F CA -0.613 57.247 58.000 -0.234 0.000 0.997 149 F CB 2.097 40.805 39.000 -0.486 0.000 1.130 149 F HN 0.225 nan 8.300 nan 0.000 0.454 150 T N 1.782 116.297 114.554 -0.065 0.000 2.848 150 T HA 0.589 4.940 4.350 0.002 0.000 0.285 150 T C 0.103 174.468 174.700 -0.559 0.000 0.995 150 T CA -0.894 61.085 62.100 -0.201 0.000 0.970 150 T CB 1.680 70.442 68.868 -0.177 0.000 0.976 150 T HN 0.827 nan 8.240 nan 0.000 0.441 151 G N 2.205 110.564 108.800 -0.734 0.000 2.395 151 G HA2 0.663 4.625 3.960 0.002 0.000 0.283 151 G HA3 0.663 4.625 3.960 0.002 0.000 0.283 151 G C -0.270 174.387 174.900 -0.406 0.000 1.178 151 G CA -0.696 43.833 45.100 -0.951 0.000 0.837 151 G HN 0.901 nan 8.290 nan 0.000 0.518 152 I N -0.898 119.498 120.570 -0.290 0.000 2.785 152 I HA 0.591 4.762 4.170 0.002 0.000 0.302 152 I C 0.392 176.462 176.117 -0.079 0.000 1.069 152 I CA -1.011 60.202 61.300 -0.145 0.000 1.045 152 I CB 2.362 40.295 38.000 -0.112 0.000 1.236 152 I HN 0.320 nan 8.210 nan 0.000 0.429 153 S N 1.581 117.258 115.700 -0.037 0.000 2.468 153 S HA 0.207 4.678 4.470 0.002 0.000 0.226 153 S C 0.423 175.033 174.600 0.017 0.000 1.051 153 S CA 0.211 58.413 58.200 0.002 0.000 0.943 153 S CB 0.011 63.215 63.200 0.007 0.000 0.810 153 S HN 0.655 nan 8.310 nan 0.000 0.509 154 Q N -0.418 119.385 119.800 0.006 0.000 2.456 154 Q HA 0.590 4.931 4.340 0.002 0.000 0.283 154 Q C 0.193 176.199 176.000 0.009 0.000 1.084 154 Q CA -0.161 55.651 55.803 0.016 0.000 0.801 154 Q CB 1.754 30.501 28.738 0.015 0.000 1.434 154 Q HN 0.382 nan 8.270 nan 0.000 0.419 155 G N 1.349 110.161 108.800 0.019 0.000 2.660 155 G HA2 -0.214 3.747 3.960 0.002 0.000 0.215 155 G HA3 -0.214 3.747 3.960 0.002 0.000 0.215 155 G C -0.836 174.079 174.900 0.025 0.000 1.345 155 G CA -0.198 44.913 45.100 0.018 0.000 0.877 155 G HN 0.778 nan 8.290 nan 0.000 0.549 156 E N -0.009 120.205 120.200 0.023 0.000 2.290 156 E HA 0.608 4.959 4.350 0.002 0.000 0.277 156 E C 0.300 176.913 176.600 0.022 0.000 1.035 156 E CA -0.131 56.289 56.400 0.033 0.000 0.873 156 E CB 1.338 31.058 29.700 0.033 0.000 1.029 156 E HN 1.517 nan 8.360 nan 0.000 0.419 157 A N 3.431 126.276 122.820 0.042 0.000 2.337 157 A HA 0.245 4.566 4.320 0.002 0.000 0.331 157 A C 0.255 177.868 177.584 0.048 0.000 1.137 157 A CA -0.785 51.268 52.037 0.025 0.000 0.807 157 A CB 1.087 20.117 19.000 0.049 0.000 1.250 157 A HN 0.781 nan 8.150 nan 0.000 0.468 158 D N 0.338 120.730 120.400 -0.015 0.000 2.117 158 D HA -0.021 4.621 4.640 0.002 0.000 0.198 158 D C 0.142 176.525 176.300 0.139 0.000 0.982 158 D CA 1.719 55.707 54.000 -0.020 0.000 0.828 158 D CB 0.107 40.644 40.800 -0.437 0.000 0.967 158 D HN 0.508 nan 8.370 nan 0.000 0.464 159 I N 1.913 122.556 120.570 0.121 0.000 2.382 159 I HA 0.135 4.306 4.170 0.002 0.000 0.285 159 I C -0.290 175.977 176.117 0.250 0.000 1.007 159 I CA -0.515 60.923 61.300 0.230 0.000 1.142 159 I CB 1.256 39.379 38.000 0.205 0.000 1.289 159 I HN -0.262 nan 8.210 nan 0.000 0.453 160 N N 7.183 126.046 118.700 0.272 0.000 2.456 160 N HA 0.561 5.303 4.740 0.002 0.000 0.288 160 N C -0.748 174.944 175.510 0.303 0.000 1.059 160 N CA -0.361 52.845 53.050 0.261 0.000 0.946 160 N CB 2.522 41.163 38.487 0.257 0.000 1.150 160 N HN 0.379 nan 8.380 nan 0.000 0.479 161 I N 1.459 122.180 120.570 0.252 0.000 2.474 161 I HA 0.618 4.790 4.170 0.002 0.000 0.294 161 I C -0.105 176.035 176.117 0.038 0.000 1.005 161 I CA -0.401 61.033 61.300 0.224 0.000 1.113 161 I CB 1.801 39.942 38.000 0.236 0.000 1.289 161 I HN 0.493 nan 8.210 nan 0.000 0.436 162 A N 4.830 127.596 122.820 -0.090 0.000 2.608 162 A HA 0.760 5.081 4.320 0.002 0.000 0.292 162 A C -1.762 175.425 177.584 -0.661 0.000 1.066 162 A CA -0.508 51.289 52.037 -0.399 0.000 0.676 162 A CB 0.856 19.485 19.000 -0.619 0.000 1.277 162 A HN 0.416 nan 8.150 nan 0.000 0.413 163 F N 1.468 121.142 119.950 -0.460 0.000 2.361 163 F HA 0.643 5.171 4.527 0.001 0.000 0.364 163 F C -0.636 174.950 175.800 -0.358 0.000 1.120 163 F CA 0.126 57.954 58.000 -0.286 0.000 1.102 163 F CB 1.014 39.913 39.000 -0.169 0.000 1.183 163 F HN 0.461 nan 8.300 nan 0.000 0.476 164 Y N 0.762 121.138 120.300 0.127 0.000 2.570 164 Y HA 0.453 5.004 4.550 0.002 0.000 0.345 164 Y C -0.316 175.688 175.900 0.173 0.000 1.014 164 Y CA -1.529 56.623 58.100 0.088 0.000 1.063 164 Y CB 1.734 40.092 38.460 -0.171 0.000 1.272 164 Y HN 0.404 nan 8.280 nan 0.000 0.477 165 Q N 2.707 122.741 119.800 0.389 0.000 2.293 165 Q HA 0.467 4.808 4.340 0.002 0.000 0.261 165 Q C -0.044 176.159 176.000 0.338 0.000 0.960 165 Q CA -0.545 55.444 55.803 0.310 0.000 0.882 165 Q CB 0.787 29.658 28.738 0.221 0.000 1.275 165 Q HN 0.669 nan 8.270 nan 0.000 0.445 166 R N 1.566 122.277 120.500 0.352 0.000 3.707 166 R HA -0.241 4.100 4.340 0.002 0.000 0.504 166 R C -0.681 175.810 176.300 0.317 0.000 0.241 166 R CA 1.889 58.167 56.100 0.295 0.000 1.576 166 R CB -1.885 28.523 30.300 0.180 0.000 0.924 166 R HN 0.841 nan 8.270 nan 0.000 0.597 167 D N 2.983 123.484 120.400 0.169 0.000 2.339 167 D HA 0.072 4.713 4.640 0.002 0.000 0.256 167 D C 1.015 177.349 176.300 0.057 0.000 1.214 167 D CA 0.385 54.416 54.000 0.052 0.000 0.877 167 D CB 0.150 40.954 40.800 0.006 0.000 1.111 167 D HN 0.531 nan 8.370 nan 0.000 0.478 168 H N 0.840 119.845 119.070 -0.109 0.000 2.750 168 H HA 0.321 4.878 4.556 0.002 0.000 0.252 168 H C 0.991 176.139 175.328 -0.300 0.000 1.176 168 H CA -0.117 55.758 56.048 -0.289 0.000 0.987 168 H CB 0.487 29.967 29.762 -0.470 0.000 1.810 168 H HN 0.595 nan 8.280 nan 0.000 0.630 169 G N 1.632 110.262 108.800 -0.283 0.000 2.176 169 G HA2 -0.275 3.686 3.960 0.002 0.000 0.232 169 G HA3 -0.275 3.686 3.960 0.002 0.000 0.232 169 G C -0.246 174.539 174.900 -0.191 0.000 0.986 169 G CA 0.322 45.301 45.100 -0.201 0.000 0.643 169 G HN 0.727 nan 8.290 nan 0.000 0.522 170 D N -1.291 118.948 120.400 -0.268 0.000 2.712 170 D HA 0.627 5.269 4.640 0.002 0.000 0.252 170 D C 1.495 177.676 176.300 -0.197 0.000 1.123 170 D CA 0.182 54.077 54.000 -0.175 0.000 1.109 170 D CB 0.345 41.129 40.800 -0.028 0.000 1.313 170 D HN 0.452 nan 8.370 nan 0.000 0.629 171 G N -1.428 107.286 108.800 -0.143 0.000 2.712 171 G HA2 0.084 4.045 3.960 0.002 0.000 0.212 171 G HA3 0.084 4.045 3.960 0.002 0.000 0.212 171 G C 0.094 174.906 174.900 -0.146 0.000 1.142 171 G CA -0.059 44.965 45.100 -0.128 0.000 0.789 171 G HN 0.303 nan 8.290 nan 0.000 0.535 172 S N 2.696 118.276 115.700 -0.201 0.000 2.457 172 S HA 0.366 4.837 4.470 0.002 0.000 0.216 172 S C -2.456 172.066 174.600 -0.129 0.000 1.392 172 S CA -0.897 57.205 58.200 -0.163 0.000 1.102 172 S CB 1.747 64.770 63.200 -0.295 0.000 1.114 172 S HN 0.198 nan 8.310 nan 0.000 0.484 173 P HA 0.134 nan 4.420 nan 0.000 0.269 173 P C -0.476 176.877 177.300 0.089 0.000 1.215 173 P CA -0.306 62.781 63.100 -0.023 0.000 0.780 173 P CB 0.457 32.161 31.700 0.007 0.000 0.898 174 F N 1.563 121.697 119.950 0.307 0.000 2.403 174 F HA 0.136 4.664 4.527 0.003 0.000 0.320 174 F C 1.570 177.438 175.800 0.115 0.000 1.176 174 F CA 0.274 58.383 58.000 0.182 0.000 1.206 174 F CB 0.101 39.178 39.000 0.128 0.000 1.235 174 F HN 0.332 nan 8.300 nan 0.000 0.565 175 D N -0.811 119.772 120.400 0.306 0.000 2.720 175 D HA 0.368 5.009 4.640 0.002 0.000 0.285 175 D C 0.587 176.944 176.300 0.095 0.000 1.359 175 D CA 0.185 54.281 54.000 0.160 0.000 0.818 175 D CB -0.009 40.871 40.800 0.134 0.000 1.108 175 D HN 0.785 nan 8.370 nan 0.000 0.474 176 G N 1.362 110.215 108.800 0.088 0.000 2.693 176 G HA2 -0.190 3.771 3.960 0.002 0.000 0.226 176 G HA3 -0.190 3.771 3.960 0.002 0.000 0.226 176 G C -2.584 172.309 174.900 -0.013 0.000 1.354 176 G CA -0.633 44.491 45.100 0.039 0.000 0.873 176 G HN 0.270 nan 8.290 nan 0.000 0.562 177 P HA 0.069 nan 4.420 nan 0.000 0.264 177 P C 0.765 178.032 177.300 -0.055 0.000 1.179 177 P CA 0.933 63.999 63.100 -0.056 0.000 0.763 177 P CB 0.075 31.751 31.700 -0.039 0.000 0.806 178 N N 0.283 118.935 118.700 -0.081 0.000 4.307 178 N HA -0.275 4.466 4.740 0.002 0.000 0.264 178 N C 0.930 176.366 175.510 -0.123 0.000 0.892 178 N CA 1.694 54.687 53.050 -0.095 0.000 0.997 178 N CB -1.698 36.788 38.487 -0.002 0.000 0.808 178 N HN 0.867 nan 8.380 nan 0.000 0.600 179 G N -0.200 108.547 108.800 -0.089 0.000 2.561 179 G HA2 -0.298 3.663 3.960 0.002 0.000 0.289 179 G HA3 -0.298 3.663 3.960 0.002 0.000 0.289 179 G C -0.219 174.626 174.900 -0.092 0.000 1.169 179 G CA 0.417 45.483 45.100 -0.057 0.000 0.980 179 G HN 0.752 nan 8.290 nan 0.000 0.550 180 I N 2.591 123.145 120.570 -0.027 0.000 2.496 180 I HA 0.248 4.419 4.170 0.002 0.000 0.285 180 I C 1.760 177.815 176.117 -0.104 0.000 1.080 180 I CA 0.179 61.476 61.300 -0.004 0.000 1.404 180 I CB 0.727 38.832 38.000 0.175 0.000 1.403 180 I HN 0.487 nan 8.210 nan 0.000 0.539 181 L N 5.034 126.144 121.223 -0.189 0.000 2.357 181 L HA 0.369 4.711 4.340 0.002 0.000 0.211 181 L C 0.805 177.550 176.870 -0.208 0.000 1.075 181 L CA 0.309 54.974 54.840 -0.292 0.000 0.830 181 L CB -0.109 41.695 42.059 -0.424 0.000 0.996 181 L HN 0.764 nan 8.230 nan 0.000 0.467 182 A N -0.806 121.932 122.820 -0.137 0.000 2.544 182 A HA 0.600 4.921 4.320 0.002 0.000 0.291 182 A C -1.515 176.060 177.584 -0.015 0.000 1.055 182 A CA -0.613 51.285 52.037 -0.231 0.000 0.651 182 A CB 0.971 19.689 19.000 -0.469 0.000 1.296 182 A HN 0.324 nan 8.150 nan 0.000 0.431 183 H N -1.168 117.877 119.070 -0.042 0.000 3.008 183 H HA 0.887 5.444 4.556 0.002 0.000 0.354 183 H C -0.703 174.360 175.328 -0.442 0.000 1.252 183 H CA -0.666 55.256 56.048 -0.209 0.000 1.117 183 H CB 1.758 31.390 29.762 -0.217 0.000 1.857 183 H HN 1.641 nan 8.280 nan 0.000 0.547 184 A N 1.415 123.988 122.820 -0.411 0.000 2.556 184 A HA 0.616 4.937 4.320 0.002 0.000 0.294 184 A C -1.942 175.161 177.584 -0.801 0.000 1.091 184 A CA -0.765 50.991 52.037 -0.467 0.000 0.704 184 A CB 1.595 20.555 19.000 -0.066 0.000 1.300 184 A HN 0.423 nan 8.150 nan 0.000 0.406 185 F N 1.006 120.908 119.950 -0.080 0.000 2.458 185 F HA 0.459 4.988 4.527 0.002 0.000 0.330 185 F C 0.948 176.718 175.800 -0.050 0.000 1.082 185 F CA -0.473 57.465 58.000 -0.103 0.000 0.995 185 F CB 1.368 40.311 39.000 -0.095 0.000 1.170 185 F HN 0.478 nan 8.300 nan 0.000 0.478 186 Q N 2.172 122.014 119.800 0.069 0.000 2.454 186 Q HA 0.196 4.537 4.340 0.002 0.000 0.247 186 Q C -2.311 173.629 176.000 -0.100 0.000 1.028 186 Q CA -1.665 54.127 55.803 -0.019 0.000 0.910 186 Q CB 0.039 28.737 28.738 -0.067 0.000 1.276 186 Q HN 0.226 nan 8.270 nan 0.000 0.489 187 P HA 0.039 nan 4.420 nan 0.000 0.263 187 P C -0.254 176.739 177.300 -0.512 0.000 1.175 187 P CA 0.658 63.300 63.100 -0.763 0.000 0.761 187 P CB 0.281 31.260 31.700 -1.201 0.000 0.794 188 G N 1.440 109.927 108.800 -0.522 0.000 2.340 188 G HA2 0.298 4.260 3.960 0.002 0.000 0.299 188 G HA3 0.298 4.260 3.960 0.002 0.000 0.299 188 G C -1.977 172.853 174.900 -0.118 0.000 1.291 188 G CA -0.592 44.358 45.100 -0.249 0.000 0.841 188 G HN 0.486 nan 8.290 nan 0.000 0.500 189 Q N -0.537 119.231 119.800 -0.053 0.000 2.235 189 Q HA 0.530 4.871 4.340 0.002 0.000 0.256 189 Q C 0.949 176.946 176.000 -0.005 0.000 0.951 189 Q CA 0.966 56.775 55.803 0.009 0.000 0.890 189 Q CB 1.435 30.175 28.738 0.002 0.000 1.279 189 Q HN 2.132 nan 8.270 nan 0.000 0.444 190 G N 2.611 111.428 108.800 0.028 0.000 2.552 190 G HA2 -0.361 3.600 3.960 0.002 0.000 0.267 190 G HA3 -0.361 3.600 3.960 0.002 0.000 0.267 190 G C 0.587 175.490 174.900 0.006 0.000 1.174 190 G CA 0.197 45.301 45.100 0.006 0.000 0.955 190 G HN 0.759 nan 8.290 nan 0.000 0.546 191 I N 3.382 123.897 120.570 -0.091 0.000 2.756 191 I HA 0.226 4.397 4.170 0.002 0.000 0.262 191 I C 1.940 178.006 176.117 -0.086 0.000 1.225 191 I CA 1.248 62.445 61.300 -0.171 0.000 1.472 191 I CB -0.721 36.991 38.000 -0.480 0.000 1.094 191 I HN 0.799 nan 8.210 nan 0.000 0.454 192 G N 0.266 109.042 108.800 -0.040 0.000 2.265 192 G HA2 0.282 4.243 3.960 0.002 0.000 0.240 192 G HA3 0.282 4.243 3.960 0.002 0.000 0.240 192 G C 1.015 176.040 174.900 0.209 0.000 1.270 192 G CA 0.236 45.362 45.100 0.042 0.000 0.901 192 G HN 0.696 nan 8.290 nan 0.000 0.507 193 G N 2.285 111.263 108.800 0.298 0.000 2.241 193 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 193 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 193 G C 0.278 175.435 174.900 0.429 0.000 0.998 193 G CA 0.364 45.762 45.100 0.496 0.000 0.621 193 G HN 0.809 nan 8.290 nan 0.000 0.519 194 D N 1.131 121.779 120.400 0.412 0.000 2.382 194 D HA 0.584 5.225 4.640 0.002 0.000 0.240 194 D C 0.524 177.007 176.300 0.304 0.000 1.146 194 D CA 1.117 55.356 54.000 0.398 0.000 0.897 194 D CB 1.302 42.344 40.800 0.404 0.000 1.197 194 D HN 0.931 nan 8.370 nan 0.000 0.432 195 A N 2.031 125.009 122.820 0.264 0.000 2.335 195 A HA 0.481 4.802 4.320 0.002 0.000 0.304 195 A C -1.055 176.574 177.584 0.075 0.000 1.118 195 A CA -0.666 51.412 52.037 0.069 0.000 0.757 195 A CB 0.602 19.713 19.000 0.186 0.000 1.188 195 A HN 0.662 nan 8.150 nan 0.000 0.460 196 H N 0.944 119.890 119.070 -0.206 0.000 2.469 196 H HA 0.595 5.152 4.556 0.002 0.000 0.342 196 H C -1.513 173.415 175.328 -0.666 0.000 1.115 196 H CA -0.497 55.437 56.048 -0.191 0.000 1.204 196 H CB 1.762 31.640 29.762 0.193 0.000 1.492 196 H HN 0.572 nan 8.280 nan 0.000 0.499 197 F N 0.798 120.566 119.950 -0.303 0.000 2.495 197 F HA 0.095 4.624 4.527 0.002 0.000 0.327 197 F C 0.322 175.794 175.800 -0.546 0.000 1.103 197 F CA -1.064 56.636 58.000 -0.500 0.000 0.949 197 F CB 1.383 39.805 39.000 -0.963 0.000 1.142 197 F HN 0.520 nan 8.300 nan 0.000 0.457 198 D N 2.339 122.314 120.400 -0.707 0.000 2.363 198 D HA 0.166 4.807 4.640 0.002 0.000 0.263 198 D C 0.948 177.327 176.300 0.131 0.000 1.258 198 D CA 0.253 53.767 54.000 -0.810 0.000 0.907 198 D CB 1.376 41.573 40.800 -1.005 0.000 1.107 198 D HN 0.672 nan 8.370 nan 0.000 0.495 199 A N 4.337 127.287 122.820 0.216 0.000 2.125 199 A HA -0.139 4.182 4.320 0.002 0.000 0.219 199 A C 1.647 179.365 177.584 0.223 0.000 1.156 199 A CA 0.928 53.180 52.037 0.358 0.000 0.671 199 A CB -0.203 18.954 19.000 0.262 0.000 0.794 199 A HN 0.704 nan 8.150 nan 0.000 0.459 200 E N 0.250 120.509 120.200 0.098 0.000 2.502 200 E HA 0.000 4.352 4.350 0.002 0.000 0.194 200 E C -0.114 176.443 176.600 -0.072 0.000 1.062 200 E CA -0.070 56.345 56.400 0.026 0.000 0.867 200 E CB 0.186 29.901 29.700 0.025 0.000 0.888 200 E HN 0.566 nan 8.360 nan 0.000 0.510 201 E N 0.866 120.957 120.200 -0.183 0.000 2.312 201 E HA 0.162 4.513 4.350 0.002 0.000 0.259 201 E C -0.120 176.195 176.600 -0.474 0.000 1.122 201 E CA -0.127 56.002 56.400 -0.450 0.000 0.922 201 E CB 0.889 29.962 29.700 -1.045 0.000 1.109 201 E HN -0.181 nan 8.360 nan 0.000 0.442 202 T N 1.354 115.657 114.554 -0.418 0.000 2.749 202 T HA 0.242 4.593 4.350 0.002 0.000 0.295 202 T C -0.632 173.836 174.700 -0.387 0.000 0.936 202 T CA -0.148 61.782 62.100 -0.283 0.000 1.060 202 T CB 0.045 68.780 68.868 -0.221 0.000 0.904 202 T HN 0.200 nan 8.240 nan 0.000 0.500 203 W N 2.499 123.802 121.300 0.005 0.000 2.529 203 W HA 0.516 5.177 4.660 0.001 0.000 0.321 203 W C 0.701 177.217 176.519 -0.005 0.000 1.047 203 W CA -0.790 56.570 57.345 0.024 0.000 1.216 203 W CB 1.589 31.055 29.460 0.011 0.000 1.357 203 W HN 0.717 nan 8.180 nan 0.000 0.489 204 T N -0.879 113.843 114.554 0.279 0.000 2.716 204 T HA 0.402 4.753 4.350 0.002 0.000 0.286 204 T C -0.218 174.588 174.700 0.176 0.000 1.052 204 T CA -0.898 61.290 62.100 0.146 0.000 1.024 204 T CB 1.629 70.522 68.868 0.042 0.000 1.349 204 T HN 0.403 nan 8.240 nan 0.000 0.525 205 N N -0.356 118.414 118.700 0.116 0.000 2.451 205 N HA 0.254 4.995 4.740 0.002 0.000 0.271 205 N C -0.018 175.553 175.510 0.101 0.000 1.410 205 N CA -0.166 52.962 53.050 0.130 0.000 0.884 205 N CB 0.365 38.905 38.487 0.088 0.000 1.332 205 N HN 0.952 nan 8.380 nan 0.000 0.498 206 T N -3.642 110.945 114.554 0.056 0.000 2.633 206 T HA 0.415 4.766 4.350 0.002 0.000 0.262 206 T C 0.923 175.473 174.700 -0.249 0.000 0.920 206 T CA 0.020 62.097 62.100 -0.037 0.000 1.062 206 T CB 0.584 69.403 68.868 -0.081 0.000 1.390 206 T HN -0.006 nan 8.240 nan 0.000 0.549 207 S N -0.457 114.888 115.700 -0.591 0.000 2.562 207 S HA 0.409 4.880 4.470 0.002 0.000 0.221 207 S C 1.067 175.204 174.600 -0.771 0.000 0.975 207 S CA -0.178 57.159 58.200 -1.438 0.000 0.918 207 S CB -0.832 61.761 63.200 -1.012 0.000 0.772 207 S HN 1.080 nan 8.310 nan 0.000 0.531 208 A N 1.964 124.537 122.820 -0.411 0.000 2.407 208 A HA 0.377 4.699 4.320 0.002 0.000 0.248 208 A C 0.139 177.542 177.584 -0.302 0.000 1.082 208 A CA -0.607 51.255 52.037 -0.293 0.000 0.785 208 A CB -0.194 18.679 19.000 -0.211 0.000 1.020 208 A HN 0.614 nan 8.150 nan 0.000 0.489 209 N N 0.419 118.853 118.700 -0.444 0.000 2.497 209 N HA 0.348 5.089 4.740 0.002 0.000 0.268 209 N C -1.509 173.545 175.510 -0.759 0.000 1.171 209 N CA 0.511 53.029 53.050 -0.886 0.000 0.948 209 N CB 0.393 37.990 38.487 -1.483 0.000 1.069 209 N HN 0.617 nan 8.380 nan 0.000 0.460 210 Y N 0.608 120.711 120.300 -0.329 0.000 2.393 210 Y HA 0.208 4.760 4.550 0.003 0.000 0.341 210 Y C 0.453 176.398 175.900 0.076 0.000 0.988 210 Y CA -1.034 56.859 58.100 -0.345 0.000 1.078 210 Y CB 0.976 39.004 38.460 -0.721 0.000 1.203 210 Y HN 0.473 nan 8.280 nan 0.000 0.453 211 N N 4.070 123.027 118.700 0.429 0.000 2.438 211 N HA -0.018 4.723 4.740 0.002 0.000 0.267 211 N C 0.867 176.692 175.510 0.525 0.000 1.222 211 N CA 0.291 53.636 53.050 0.493 0.000 0.930 211 N CB 0.737 39.616 38.487 0.654 0.000 1.083 211 N HN 0.910 nan 8.380 nan 0.000 0.476 212 L N 4.597 126.082 121.223 0.437 0.000 2.046 212 L HA -0.177 4.164 4.340 0.002 0.000 0.208 212 L C 1.998 178.934 176.870 0.111 0.000 1.077 212 L CA 1.244 56.222 54.840 0.230 0.000 0.747 212 L CB -0.338 41.726 42.059 0.008 0.000 0.896 212 L HN 0.607 nan 8.230 nan 0.000 0.432 213 F N 0.693 120.668 119.950 0.041 0.000 2.091 213 F HA -0.290 4.238 4.527 0.002 0.000 0.299 213 F C 2.037 177.829 175.800 -0.013 0.000 1.103 213 F CA 1.908 59.902 58.000 -0.010 0.000 1.228 213 F CB -0.370 38.637 39.000 0.012 0.000 0.984 213 F HN -0.043 nan 8.300 nan 0.000 0.477 214 L N -0.623 120.445 121.223 -0.258 0.000 2.109 214 L HA -0.139 4.202 4.340 0.002 0.000 0.207 214 L C 2.375 179.190 176.870 -0.093 0.000 1.086 214 L CA 0.672 55.284 54.840 -0.380 0.000 0.760 214 L CB -0.816 41.117 42.059 -0.209 0.000 0.910 214 L HN 0.064 nan 8.230 nan 0.000 0.437 215 V N 0.207 120.202 119.914 0.136 0.000 2.379 215 V HA -0.218 3.903 4.120 0.002 0.000 0.245 215 V C 2.757 178.892 176.094 0.069 0.000 1.044 215 V CA 1.765 64.197 62.300 0.219 0.000 1.036 215 V CB -0.691 31.403 31.823 0.451 0.000 0.664 215 V HN 0.450 nan 8.190 nan 0.000 0.453 216 A N -0.084 122.668 122.820 -0.113 0.000 1.972 216 A HA -0.070 4.252 4.320 0.002 0.000 0.219 216 A C 2.383 179.496 177.584 -0.784 0.000 1.169 216 A CA 1.890 53.622 52.037 -0.510 0.000 0.635 216 A CB -0.641 17.970 19.000 -0.648 0.000 0.810 216 A HN 0.555 nan 8.150 nan 0.000 0.446 217 A N -0.984 121.570 122.820 -0.443 0.000 1.930 217 A HA -0.138 4.183 4.320 0.002 0.000 0.217 217 A C 1.980 179.624 177.584 0.100 0.000 1.175 217 A CA 1.968 53.894 52.037 -0.186 0.000 0.627 217 A CB -0.792 17.976 19.000 -0.386 0.000 0.815 217 A HN 0.782 nan 8.150 nan 0.000 0.443 218 H N -0.450 118.583 119.070 -0.062 0.000 2.326 218 H HA -0.081 4.476 4.556 0.002 0.000 0.301 218 H C 1.998 177.283 175.328 -0.071 0.000 1.081 218 H CA 1.812 57.868 56.048 0.013 0.000 1.334 218 H CB 0.080 29.858 29.762 0.026 0.000 1.385 218 H HN 0.320 nan 8.280 nan 0.000 0.504 219 E N 0.313 120.522 120.200 0.014 0.000 2.085 219 E HA -0.156 4.195 4.350 0.002 0.000 0.194 219 E C 2.093 178.675 176.600 -0.031 0.000 0.994 219 E CA 0.893 57.284 56.400 -0.015 0.000 0.801 219 E CB -0.537 29.027 29.700 -0.226 0.000 0.743 219 E HN 0.506 nan 8.360 nan 0.000 0.453 220 F N 0.566 120.442 119.950 -0.124 0.000 2.216 220 F HA -0.021 4.507 4.527 0.002 0.000 0.300 220 F C 2.432 177.924 175.800 -0.513 0.000 1.085 220 F CA 0.940 58.781 58.000 -0.265 0.000 1.326 220 F CB -1.504 37.236 39.000 -0.433 0.000 1.027 220 F HN 0.088 nan 8.300 nan 0.000 0.497 221 G N -0.439 108.062 108.800 -0.499 0.000 2.446 221 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 221 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 221 G C 1.631 176.222 174.900 -0.515 0.000 1.168 221 G CA 1.062 45.595 45.100 -0.945 0.000 0.771 221 G HN 0.347 nan 8.290 nan 0.000 0.551 222 H N 0.854 119.774 119.070 -0.251 0.000 2.321 222 H HA -0.027 4.531 4.556 0.002 0.000 0.300 222 H C 3.055 178.342 175.328 -0.068 0.000 1.087 222 H CA 1.456 57.399 56.048 -0.175 0.000 1.319 222 H CB -0.595 29.064 29.762 -0.173 0.000 1.379 222 H HN 0.283 nan 8.280 nan 0.000 0.501 223 S N 0.530 116.324 115.700 0.156 0.000 2.402 223 S HA -0.095 4.376 4.470 0.002 0.000 0.233 223 S C 2.223 177.045 174.600 0.371 0.000 1.030 223 S CA 0.821 59.187 58.200 0.278 0.000 1.003 223 S CB -0.165 63.252 63.200 0.361 0.000 0.813 223 S HN 0.290 nan 8.310 nan 0.000 0.477 224 L N -0.288 121.068 121.223 0.222 0.000 2.567 224 L HA 0.267 4.608 4.340 0.002 0.000 0.225 224 L C 1.664 178.677 176.870 0.239 0.000 1.119 224 L CA 0.482 55.525 54.840 0.339 0.000 0.871 224 L CB -0.026 42.087 42.059 0.091 0.000 1.036 224 L HN 0.512 nan 8.230 nan 0.000 0.459 225 G N 0.016 108.847 108.800 0.052 0.000 2.192 225 G HA2 -0.196 3.765 3.960 0.002 0.000 0.193 225 G HA3 -0.196 3.765 3.960 0.002 0.000 0.193 225 G C -0.127 174.744 174.900 -0.048 0.000 0.999 225 G CA -0.578 44.510 45.100 -0.020 0.000 0.659 225 G HN 0.073 nan 8.290 nan 0.000 0.503 226 L N 1.217 122.386 121.223 -0.091 0.000 2.418 226 L HA 0.780 5.121 4.340 0.002 0.000 0.265 226 L C 1.017 177.837 176.870 -0.082 0.000 1.143 226 L CA 0.653 55.434 54.840 -0.099 0.000 0.809 226 L CB 1.285 43.249 42.059 -0.158 0.000 1.124 226 L HN 0.449 nan 8.230 nan 0.000 0.456 227 A N 0.903 123.694 122.820 -0.049 0.000 2.326 227 A HA 0.525 4.847 4.320 0.002 0.000 0.303 227 A C -0.478 177.102 177.584 -0.007 0.000 1.164 227 A CA -0.455 51.554 52.037 -0.047 0.000 0.929 227 A CB 0.131 19.117 19.000 -0.023 0.000 1.363 227 A HN 0.763 nan 8.150 nan 0.000 0.498 228 H N -0.520 118.609 119.070 0.099 0.000 2.679 228 H HA 0.381 4.938 4.556 0.002 0.000 0.369 228 H C 0.214 175.599 175.328 0.095 0.000 1.178 228 H CA 0.588 56.696 56.048 0.101 0.000 1.419 228 H CB 0.849 30.677 29.762 0.109 0.000 1.458 228 H HN 0.525 nan 8.280 nan 0.000 0.605 229 S N 0.019 115.892 115.700 0.290 0.000 2.549 229 S HA 0.124 4.596 4.470 0.002 0.000 0.297 229 S C 0.942 175.721 174.600 0.298 0.000 1.115 229 S CA -0.449 57.898 58.200 0.244 0.000 1.059 229 S CB 0.910 64.259 63.200 0.248 0.000 1.046 229 S HN 0.736 nan 8.310 nan 0.000 0.506 230 S N 1.919 117.757 115.700 0.230 0.000 2.548 230 S HA 0.098 4.569 4.470 0.002 0.000 0.215 230 S C 0.194 174.933 174.600 0.233 0.000 0.976 230 S CA -0.115 58.234 58.200 0.249 0.000 0.908 230 S CB -0.186 63.102 63.200 0.148 0.000 0.781 230 S HN 0.709 nan 8.310 nan 0.000 0.519 231 D N 3.563 124.046 120.400 0.139 0.000 2.336 231 D HA 0.251 4.892 4.640 0.002 0.000 0.249 231 D C -1.365 174.756 176.300 -0.297 0.000 1.213 231 D CA -2.384 51.596 54.000 -0.034 0.000 0.870 231 D CB 1.593 42.395 40.800 0.002 0.000 1.076 231 D HN 0.069 nan 8.370 nan 0.000 0.483 232 P HA -0.031 nan 4.420 nan 0.000 0.228 232 P C 1.027 177.976 177.300 -0.584 0.000 1.151 232 P CA 0.531 62.862 63.100 -1.281 0.000 0.770 232 P CB 0.289 31.438 31.700 -0.918 0.000 0.786 233 G N -0.560 108.066 108.800 -0.290 0.000 2.939 233 G HA2 0.288 4.249 3.960 0.002 0.000 0.210 233 G HA3 0.288 4.249 3.960 0.002 0.000 0.210 233 G C 0.659 175.520 174.900 -0.065 0.000 1.160 233 G CA 0.250 45.264 45.100 -0.142 0.000 0.770 233 G HN 0.454 nan 8.290 nan 0.000 0.543 234 A N 0.093 122.886 122.820 -0.044 0.000 2.340 234 A HA 0.570 4.891 4.320 0.002 0.000 0.268 234 A C 1.252 178.919 177.584 0.138 0.000 1.100 234 A CA -0.576 51.494 52.037 0.056 0.000 0.803 234 A CB 0.811 19.875 19.000 0.106 0.000 1.043 234 A HN 0.174 nan 8.150 nan 0.000 0.488 235 L N 1.204 122.513 121.223 0.144 0.000 2.201 235 L HA -0.092 4.249 4.340 0.002 0.000 0.212 235 L C 1.293 178.355 176.870 0.321 0.000 1.105 235 L CA 1.096 56.054 54.840 0.196 0.000 0.775 235 L CB -0.088 42.046 42.059 0.125 0.000 0.913 235 L HN 0.695 nan 8.230 nan 0.000 0.440 236 M N -1.136 118.629 119.600 0.274 0.000 2.618 236 M HA -0.019 4.462 4.480 0.002 0.000 0.240 236 M C 0.089 176.621 176.300 0.388 0.000 1.123 236 M CA -0.029 55.406 55.300 0.224 0.000 1.060 236 M CB -1.282 31.396 32.600 0.130 0.000 1.535 236 M HN 0.026 nan 8.290 nan 0.000 0.507 237 Y N 3.734 124.156 120.300 0.203 0.000 2.511 237 Y HA 0.097 4.649 4.550 0.003 0.000 0.332 237 Y C -1.329 174.584 175.900 0.023 0.000 1.177 237 Y CA -1.555 56.602 58.100 0.095 0.000 1.422 237 Y CB 0.597 39.087 38.460 0.051 0.000 1.271 237 Y HN 0.070 nan 8.280 nan 0.000 0.550 238 P HA -0.041 nan 4.420 nan 0.000 0.242 238 P C -0.961 176.052 177.300 -0.479 0.000 1.197 238 P CA 0.844 63.522 63.100 -0.704 0.000 0.765 238 P CB 0.262 31.466 31.700 -0.826 0.000 0.936 239 N N 0.089 118.551 118.700 -0.397 0.000 2.342 239 N HA 0.115 4.856 4.740 0.002 0.000 0.293 239 N C -0.953 174.594 175.510 0.062 0.000 1.026 239 N CA -0.622 52.359 53.050 -0.115 0.000 0.857 239 N CB 1.512 39.975 38.487 -0.038 0.000 1.256 239 N HN -0.020 nan 8.380 nan 0.000 0.484 240 Y N 2.026 122.302 120.300 -0.040 0.000 2.425 240 Y HA 0.350 4.901 4.550 0.002 0.000 0.331 240 Y C -0.491 175.474 175.900 0.108 0.000 1.157 240 Y CA -0.254 57.860 58.100 0.023 0.000 1.372 240 Y CB 0.520 38.995 38.460 0.026 0.000 1.253 240 Y HN 0.600 nan 8.280 nan 0.000 0.536 241 A N 6.687 129.166 122.820 -0.569 0.000 2.488 241 A HA 0.456 4.777 4.320 0.002 0.000 0.298 241 A C -1.931 175.283 177.584 -0.617 0.000 1.044 241 A CA -0.703 51.105 52.037 -0.381 0.000 0.693 241 A CB 0.443 19.370 19.000 -0.122 0.000 1.272 241 A HN 0.738 nan 8.150 nan 0.000 0.402 242 F N 2.682 122.360 119.950 -0.453 0.000 2.427 242 F HA 0.501 5.027 4.527 -0.002 0.000 0.352 242 F C 1.207 176.903 175.800 -0.173 0.000 1.100 242 F CA 0.047 57.882 58.000 -0.275 0.000 1.191 242 F CB 0.904 39.869 39.000 -0.058 0.000 1.128 242 F HN 0.662 nan 8.300 nan 0.000 0.533 243 R N 2.928 122.868 120.500 -0.933 0.000 2.194 243 R HA 0.209 4.551 4.340 0.002 0.000 0.194 243 R C -0.328 175.662 176.300 -0.517 0.000 0.985 243 R CA 0.947 56.741 56.100 -0.510 0.000 1.104 243 R CB 0.149 30.266 30.300 -0.305 0.000 1.092 243 R HN 0.949 nan 8.270 nan 0.000 0.555 244 E N -2.872 116.748 120.200 -0.966 0.000 1.740 244 E HA 0.051 4.402 4.350 0.002 0.000 0.228 244 E C -0.618 175.735 176.600 -0.412 0.000 2.012 244 E CA -0.051 56.095 56.400 -0.423 0.000 1.241 244 E CB -0.103 29.563 29.700 -0.056 0.000 1.337 244 E HN -0.127 nan 8.360 nan 0.000 0.657 245 T N -1.186 113.335 114.554 -0.056 0.000 3.555 245 T HA 0.037 4.388 4.350 0.002 0.000 0.290 245 T C 1.521 176.212 174.700 -0.016 0.000 0.893 245 T CA 0.759 62.844 62.100 -0.026 0.000 1.029 245 T CB -0.467 68.417 68.868 0.028 0.000 1.188 245 T HN 0.555 nan 8.240 nan 0.000 0.526 246 S N 3.490 119.197 115.700 0.012 0.000 2.470 246 S HA -0.244 4.227 4.470 0.002 0.000 0.255 246 S C 0.840 175.446 174.600 0.011 0.000 1.058 246 S CA 1.901 60.105 58.200 0.006 0.000 1.310 246 S CB -0.830 62.388 63.200 0.029 0.000 1.222 246 S HN 0.551 nan 8.310 nan 0.000 0.431 247 N N 0.428 119.150 118.700 0.037 0.000 3.025 247 N HA 0.376 5.117 4.740 0.002 0.000 0.315 247 N C -1.183 174.362 175.510 0.058 0.000 1.511 247 N CA -0.241 52.825 53.050 0.027 0.000 1.097 247 N CB 0.325 38.816 38.487 0.006 0.000 1.395 247 N HN 0.464 nan 8.380 nan 0.000 0.511 248 Y N 1.815 122.101 120.300 -0.023 0.000 2.319 248 Y HA 0.381 4.930 4.550 -0.000 0.000 0.328 248 Y C 0.330 176.244 175.900 0.022 0.000 1.133 248 Y CA -0.530 57.578 58.100 0.013 0.000 1.265 248 Y CB 0.543 39.063 38.460 0.100 0.000 1.218 248 Y HN 0.207 nan 8.280 nan 0.000 0.508 249 S N 5.360 120.755 115.700 -0.509 0.000 2.588 249 S HA 0.546 5.017 4.470 0.002 0.000 0.275 249 S C -1.306 172.922 174.600 -0.620 0.000 1.130 249 S CA -1.160 56.816 58.200 -0.374 0.000 0.855 249 S CB 1.091 64.163 63.200 -0.213 0.000 1.116 249 S HN 0.718 nan 8.310 nan 0.000 0.472 250 L N 1.982 122.947 121.223 -0.431 0.000 2.499 250 L HA 0.267 4.608 4.340 0.002 0.000 0.273 250 L C -2.092 174.564 176.870 -0.357 0.000 1.195 250 L CA -1.412 53.153 54.840 -0.457 0.000 0.882 250 L CB 0.104 41.910 42.059 -0.421 0.000 1.133 250 L HN 0.540 nan 8.230 nan 0.000 0.483 251 P HA -0.038 nan 4.420 nan 0.000 0.268 251 P C 0.122 177.353 177.300 -0.115 0.000 1.208 251 P CA -0.244 62.744 63.100 -0.188 0.000 0.777 251 P CB 0.587 32.221 31.700 -0.111 0.000 0.875 252 Q N 2.225 121.978 119.800 -0.078 0.000 2.096 252 Q HA -0.278 4.063 4.340 0.002 0.000 0.208 252 Q C 1.542 177.539 176.000 -0.005 0.000 0.993 252 Q CA 2.383 58.163 55.803 -0.039 0.000 0.862 252 Q CB -1.106 27.614 28.738 -0.031 0.000 0.915 252 Q HN 0.495 nan 8.270 nan 0.000 0.416 253 D N -0.643 119.760 120.400 0.004 0.000 2.123 253 D HA -0.162 4.479 4.640 0.002 0.000 0.196 253 D C 1.106 177.451 176.300 0.076 0.000 0.992 253 D CA 1.612 55.635 54.000 0.040 0.000 0.833 253 D CB -0.116 40.711 40.800 0.045 0.000 0.954 253 D HN 0.392 nan 8.370 nan 0.000 0.455 254 D N -0.257 120.189 120.400 0.075 0.000 2.183 254 D HA -0.091 4.550 4.640 0.002 0.000 0.203 254 D C 2.281 178.684 176.300 0.173 0.000 0.969 254 D CA 0.517 54.614 54.000 0.160 0.000 0.842 254 D CB -0.010 40.834 40.800 0.073 0.000 0.957 254 D HN 0.400 nan 8.370 nan 0.000 0.484 255 I N 1.630 122.241 120.570 0.067 0.000 2.252 255 I HA -0.228 3.943 4.170 0.002 0.000 0.245 255 I C 1.917 178.105 176.117 0.118 0.000 1.102 255 I CA 0.997 62.349 61.300 0.087 0.000 1.385 255 I CB -0.162 37.850 38.000 0.021 0.000 1.064 255 I HN -0.180 nan 8.210 nan 0.000 0.414 256 D N 1.045 121.499 120.400 0.089 0.000 2.123 256 D HA -0.146 4.495 4.640 0.002 0.000 0.196 256 D C 2.205 178.569 176.300 0.106 0.000 0.992 256 D CA 1.672 55.721 54.000 0.082 0.000 0.833 256 D CB -0.555 40.280 40.800 0.059 0.000 0.954 256 D HN 0.422 nan 8.370 nan 0.000 0.455 257 G N 0.699 109.581 108.800 0.136 0.000 2.403 257 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 257 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 257 G C 1.733 176.739 174.900 0.177 0.000 1.154 257 G CA 0.230 45.414 45.100 0.140 0.000 0.784 257 G HN 0.291 nan 8.290 nan 0.000 0.538 258 I N -0.201 120.535 120.570 0.276 0.000 2.353 258 I HA -0.100 4.071 4.170 0.002 0.000 0.248 258 I C 2.793 179.084 176.117 0.289 0.000 1.119 258 I CA 1.023 62.527 61.300 0.340 0.000 1.417 258 I CB 0.032 38.336 38.000 0.506 0.000 1.078 258 I HN 0.091 nan 8.210 nan 0.000 0.421 259 Q N 0.540 120.468 119.800 0.213 0.000 2.084 259 Q HA -0.179 4.163 4.340 0.002 0.000 0.202 259 Q C 2.338 178.403 176.000 0.109 0.000 0.978 259 Q CA 1.707 57.604 55.803 0.156 0.000 0.844 259 Q CB -0.417 28.390 28.738 0.115 0.000 0.898 259 Q HN 0.668 nan 8.270 nan 0.000 0.426 260 A N 0.407 123.277 122.820 0.084 0.000 2.019 260 A HA -0.119 4.202 4.320 0.002 0.000 0.219 260 A C 1.949 179.529 177.584 -0.007 0.000 1.164 260 A CA 1.014 53.074 52.037 0.038 0.000 0.644 260 A CB -0.336 18.682 19.000 0.030 0.000 0.805 260 A HN 0.301 nan 8.150 nan 0.000 0.449 261 I N -3.631 116.921 120.570 -0.031 0.000 2.810 261 I HA -0.002 4.169 4.170 0.002 0.000 0.262 261 I C 1.537 177.467 176.117 -0.312 0.000 1.131 261 I CA 0.797 61.959 61.300 -0.229 0.000 1.453 261 I CB 0.147 37.897 38.000 -0.418 0.000 1.161 261 I HN 0.317 nan 8.210 nan 0.000 0.444 262 Y N 0.880 121.221 120.300 0.068 0.000 2.445 262 Y HA 0.465 5.016 4.550 0.002 0.000 0.247 262 Y C 1.223 177.159 175.900 0.061 0.000 1.129 262 Y CA 0.138 58.281 58.100 0.070 0.000 1.251 262 Y CB 0.371 38.888 38.460 0.095 0.000 1.176 262 Y HN 0.158 nan 8.280 nan 0.000 0.522 263 G N 0.000 108.910 108.800 0.184 0.000 5.446 263 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 263 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 263 G CA 0.000 45.178 45.100 0.131 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925