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 1ros_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGD 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 3.960 3.960 -0.000 0.000 0.244 106 G C 0.000 174.834 174.900 -0.110 0.000 0.946 106 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 107 P HA 0.633 nan 4.420 nan 0.000 0.271 107 P C -0.945 176.244 177.300 -0.184 0.000 1.218 107 P CA -0.232 62.770 63.100 -0.163 0.000 0.780 107 P CB 2.125 33.709 31.700 -0.194 0.000 0.901 108 V N 2.211 122.012 119.914 -0.189 0.000 3.049 108 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 108 V C -1.554 174.500 176.094 -0.068 0.000 1.148 108 V CA -0.970 61.251 62.300 -0.132 0.000 0.990 108 V CB 1.680 33.385 31.823 -0.196 0.000 1.039 108 V HN 0.570 nan 8.190 nan 0.000 0.430 109 W N 4.097 125.574 121.300 0.296 0.000 2.266 109 W HA 0.481 5.141 4.660 -0.000 0.000 0.317 109 W C 1.028 177.682 176.519 0.226 0.000 1.310 109 W CA -0.310 57.184 57.345 0.248 0.000 1.207 109 W CB 0.653 30.273 29.460 0.267 0.000 1.199 109 W HN 0.387 nan 8.180 nan 0.000 0.544 110 R N 3.471 124.179 120.500 0.347 0.000 3.541 110 R HA 0.114 4.454 4.340 -0.000 0.000 0.277 110 R C -0.310 176.083 176.300 0.154 0.000 1.539 110 R CA -0.063 56.153 56.100 0.192 0.000 1.338 110 R CB -0.372 29.991 30.300 0.105 0.000 1.343 110 R HN 0.453 nan 8.270 nan 0.000 0.623 111 K N -2.309 118.217 120.400 0.210 0.000 2.615 111 K HA 0.267 4.587 4.320 -0.000 0.000 0.291 111 K C -0.589 176.110 176.600 0.164 0.000 1.017 111 K CA -1.018 55.325 56.287 0.093 0.000 0.882 111 K CB 0.918 33.501 32.500 0.138 0.000 1.522 111 K HN -0.132 nan 8.250 nan 0.000 0.412 112 H N -0.559 118.567 119.070 0.093 0.000 2.740 112 H HA 0.214 4.770 4.556 -0.000 0.000 0.265 112 H C -0.632 174.516 175.328 -0.299 0.000 0.978 112 H CA 0.029 56.017 56.048 -0.100 0.000 1.198 112 H CB 0.143 29.832 29.762 -0.121 0.000 1.467 112 H HN 0.394 nan 8.280 nan 0.000 0.511 113 Y N 1.139 121.426 120.300 -0.022 0.000 2.454 113 Y HA 0.358 4.908 4.550 -0.000 0.000 0.345 113 Y C 0.167 175.982 175.900 -0.142 0.000 0.970 113 Y CA -0.272 57.770 58.100 -0.097 0.000 1.204 113 Y CB 0.641 39.067 38.460 -0.057 0.000 1.122 113 Y HN -0.103 nan 8.280 nan 0.000 0.514 114 I N 3.204 123.700 120.570 -0.123 0.000 2.474 114 I HA 0.438 4.608 4.170 -0.000 0.000 0.294 114 I C -0.144 175.960 176.117 -0.023 0.000 1.005 114 I CA -0.827 60.383 61.300 -0.150 0.000 1.113 114 I CB 2.263 40.137 38.000 -0.210 0.000 1.289 114 I HN 0.480 nan 8.210 nan 0.000 0.436 115 T N 2.152 116.658 114.554 -0.080 0.000 2.918 115 T HA 0.713 5.063 4.350 -0.000 0.000 0.286 115 T C -0.826 173.863 174.700 -0.019 0.000 1.026 115 T CA -0.621 61.444 62.100 -0.058 0.000 1.031 115 T CB 1.703 70.526 68.868 -0.076 0.000 1.046 115 T HN 0.543 nan 8.240 nan 0.000 0.479 116 Y N -0.434 119.754 120.300 -0.186 0.000 2.588 116 Y HA 0.844 5.394 4.550 -0.000 0.000 0.343 116 Y C -0.778 175.083 175.900 -0.066 0.000 1.065 116 Y CA -1.542 56.475 58.100 -0.139 0.000 1.038 116 Y CB 1.836 40.129 38.460 -0.279 0.000 1.297 116 Y HN 0.978 nan 8.280 nan 0.000 0.467 117 R N 2.783 123.349 120.500 0.111 0.000 2.584 117 R HA 0.566 4.906 4.340 -0.000 0.000 0.276 117 R C -2.081 174.299 176.300 0.134 0.000 1.046 117 R CA -0.753 55.363 56.100 0.026 0.000 0.906 117 R CB 1.720 32.022 30.300 0.002 0.000 1.215 117 R HN 0.961 nan 8.270 nan 0.000 0.449 118 I N 4.809 125.433 120.570 0.091 0.000 2.291 118 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 118 I C 1.024 177.119 176.117 -0.037 0.000 1.064 118 I CA -0.493 60.811 61.300 0.005 0.000 1.269 118 I CB 1.199 39.118 38.000 -0.135 0.000 1.418 118 I HN 0.612 nan 8.210 nan 0.000 0.485 119 N N 4.888 123.593 118.700 0.007 0.000 2.166 119 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 119 N C 0.210 175.741 175.510 0.035 0.000 1.019 119 N CA 1.131 54.201 53.050 0.033 0.000 0.856 119 N CB -0.005 38.512 38.487 0.050 0.000 0.993 119 N HN 0.728 nan 8.380 nan 0.000 0.426 120 N N -1.467 117.229 118.700 -0.007 0.000 2.825 120 N HA 0.113 4.853 4.740 -0.000 0.000 0.253 120 N C -1.835 173.616 175.510 -0.097 0.000 1.426 120 N CA -0.512 52.569 53.050 0.052 0.000 0.851 120 N CB 0.560 39.118 38.487 0.119 0.000 1.470 120 N HN -0.135 nan 8.380 nan 0.000 0.517 121 Y N -0.598 119.707 120.300 0.008 0.000 2.376 121 Y HA 0.400 4.950 4.550 -0.000 0.000 0.340 121 Y C 0.948 176.582 175.900 -0.443 0.000 0.965 121 Y CA -0.793 57.167 58.100 -0.234 0.000 1.078 121 Y CB 2.097 40.466 38.460 -0.152 0.000 1.193 121 Y HN 0.580 nan 8.280 nan 0.000 0.452 122 T N 4.866 118.871 114.554 -0.915 0.000 2.930 122 T HA 0.080 4.430 4.350 -0.000 0.000 0.306 122 T C -1.395 173.148 174.700 -0.262 0.000 1.045 122 T CA -1.380 60.342 62.100 -0.629 0.000 1.134 122 T CB 0.649 69.021 68.868 -0.827 0.000 0.961 122 T HN 0.533 nan 8.240 nan 0.000 0.545 123 P HA 0.091 nan 4.420 nan 0.000 0.241 123 P C 0.512 177.789 177.300 -0.040 0.000 1.191 123 P CA 0.338 63.411 63.100 -0.045 0.000 0.771 123 P CB 0.298 32.001 31.700 0.006 0.000 0.929 124 D N -0.122 120.228 120.400 -0.083 0.000 2.178 124 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 124 D C 1.261 177.443 176.300 -0.197 0.000 0.980 124 D CA 1.290 55.184 54.000 -0.176 0.000 0.842 124 D CB -0.132 40.437 40.800 -0.386 0.000 0.948 124 D HN 0.300 nan 8.370 nan 0.000 0.472 125 M N -0.598 118.910 119.600 -0.153 0.000 2.796 125 M HA 0.263 4.743 4.480 -0.000 0.000 0.303 125 M C -0.258 176.002 176.300 -0.067 0.000 1.240 125 M CA -0.717 54.522 55.300 -0.102 0.000 0.831 125 M CB 1.896 34.441 32.600 -0.092 0.000 1.750 125 M HN -0.352 nan 8.290 nan 0.000 0.484 126 N N 0.351 119.026 118.700 -0.042 0.000 2.530 126 N HA 0.187 4.927 4.740 -0.000 0.000 0.273 126 N C 0.553 176.030 175.510 -0.055 0.000 1.173 126 N CA -0.482 52.540 53.050 -0.047 0.000 0.967 126 N CB 1.144 39.612 38.487 -0.032 0.000 1.109 126 N HN 0.480 nan 8.380 nan 0.000 0.453 127 R N 1.790 122.215 120.500 -0.124 0.000 2.113 127 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 127 R C 1.785 178.036 176.300 -0.080 0.000 1.142 127 R CA 1.665 57.623 56.100 -0.237 0.000 0.953 127 R CB -0.291 29.741 30.300 -0.447 0.000 0.860 127 R HN 0.761 nan 8.270 nan 0.000 0.438 128 E N 0.450 120.616 120.200 -0.057 0.000 2.077 128 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 128 E C 1.151 177.795 176.600 0.073 0.000 0.989 128 E CA 1.365 57.767 56.400 0.003 0.000 0.800 128 E CB -0.392 29.288 29.700 -0.034 0.000 0.746 128 E HN 0.312 nan 8.360 nan 0.000 0.452 129 D N 1.134 121.567 120.400 0.056 0.000 2.178 129 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 129 D C 2.263 178.645 176.300 0.137 0.000 0.974 129 D CA 0.874 54.933 54.000 0.098 0.000 0.841 129 D CB -0.070 40.755 40.800 0.042 0.000 0.953 129 D HN 0.106 nan 8.370 nan 0.000 0.478 130 V N 1.610 121.603 119.914 0.132 0.000 2.307 130 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 130 V C 1.973 178.196 176.094 0.216 0.000 1.045 130 V CA 1.630 64.025 62.300 0.158 0.000 1.024 130 V CB -0.354 31.613 31.823 0.241 0.000 0.651 130 V HN 0.041 nan 8.190 nan 0.000 0.449 131 D N -0.963 119.617 120.400 0.301 0.000 2.123 131 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 131 D C 1.961 178.430 176.300 0.281 0.000 0.992 131 D CA 1.607 55.790 54.000 0.305 0.000 0.833 131 D CB -0.281 40.688 40.800 0.282 0.000 0.954 131 D HN 0.532 nan 8.370 nan 0.000 0.455 132 Y N 1.549 121.913 120.300 0.107 0.000 2.145 132 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 132 Y C 2.273 178.220 175.900 0.079 0.000 1.145 132 Y CA 1.381 59.527 58.100 0.077 0.000 1.148 132 Y CB -0.591 37.886 38.460 0.029 0.000 0.981 132 Y HN -0.054 nan 8.280 nan 0.000 0.507 133 A N 0.360 123.220 122.820 0.067 0.000 1.908 133 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 133 A C 2.179 179.788 177.584 0.041 0.000 1.181 133 A CA 2.009 54.059 52.037 0.021 0.000 0.627 133 A CB -0.947 18.094 19.000 0.068 0.000 0.818 133 A HN 0.456 nan 8.150 nan 0.000 0.445 134 I N -0.547 120.040 120.570 0.028 0.000 2.202 134 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 134 I C 2.574 178.743 176.117 0.087 0.000 1.091 134 I CA 1.187 62.486 61.300 -0.003 0.000 1.368 134 I CB -1.287 36.746 38.000 0.056 0.000 1.058 134 I HN 0.303 nan 8.210 nan 0.000 0.410 135 R N 1.126 121.725 120.500 0.165 0.000 2.083 135 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 135 R C 2.130 178.501 176.300 0.117 0.000 1.137 135 R CA 1.038 57.267 56.100 0.214 0.000 0.951 135 R CB -0.430 30.006 30.300 0.226 0.000 0.851 135 R HN 0.416 nan 8.270 nan 0.000 0.434 136 K N 0.312 120.687 120.400 -0.042 0.000 2.097 136 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 136 K C 2.085 178.800 176.600 0.191 0.000 1.049 136 K CA 1.241 57.499 56.287 -0.047 0.000 0.933 136 K CB -0.214 32.051 32.500 -0.391 0.000 0.717 136 K HN 0.133 nan 8.250 nan 0.000 0.442 137 A N 0.822 123.726 122.820 0.141 0.000 1.902 137 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 137 A C 2.075 179.564 177.584 -0.157 0.000 1.181 137 A CA 1.159 53.118 52.037 -0.131 0.000 0.623 137 A CB -0.724 18.061 19.000 -0.358 0.000 0.818 137 A HN 0.190 nan 8.150 nan 0.000 0.443 138 F N -0.259 119.605 119.950 -0.143 0.000 2.134 138 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 138 F C 2.685 178.550 175.800 0.108 0.000 1.097 138 F CA 1.807 59.674 58.000 -0.222 0.000 1.264 138 F CB -0.182 38.507 39.000 -0.520 0.000 1.001 138 F HN 0.314 nan 8.300 nan 0.000 0.479 139 Q N 0.292 120.266 119.800 0.290 0.000 2.170 139 Q HA -0.166 4.174 4.340 -0.000 0.000 0.203 139 Q C 2.204 178.301 176.000 0.161 0.000 0.976 139 Q CA 1.298 57.249 55.803 0.246 0.000 0.858 139 Q CB -0.109 28.725 28.738 0.159 0.000 0.907 139 Q HN 0.286 nan 8.270 nan 0.000 0.433 140 V N -0.183 119.768 119.914 0.061 0.000 2.324 140 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 140 V C 1.516 177.517 176.094 -0.154 0.000 1.060 140 V CA 2.154 64.393 62.300 -0.101 0.000 1.042 140 V CB -0.573 31.091 31.823 -0.266 0.000 0.650 140 V HN 0.529 nan 8.190 nan 0.000 0.450 141 W N 0.099 121.489 121.300 0.149 0.000 2.494 141 W HA -0.085 4.575 4.660 -0.000 0.000 0.286 141 W C 2.870 179.504 176.519 0.193 0.000 1.218 141 W CA 0.968 58.416 57.345 0.171 0.000 1.313 141 W CB -0.566 29.009 29.460 0.192 0.000 1.105 141 W HN 0.302 nan 8.180 nan 0.000 0.561 142 S N 0.308 116.306 115.700 0.496 0.000 2.423 142 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 142 S C 1.550 176.213 174.600 0.104 0.000 1.014 142 S CA 1.263 59.591 58.200 0.214 0.000 0.965 142 S CB -0.726 62.589 63.200 0.191 0.000 0.785 142 S HN 0.230 nan 8.310 nan 0.000 0.495 143 N N 1.814 120.584 118.700 0.118 0.000 2.364 143 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 143 N C 1.487 177.023 175.510 0.045 0.000 1.022 143 N CA 1.551 54.636 53.050 0.058 0.000 0.883 143 N CB -0.184 38.327 38.487 0.040 0.000 0.965 143 N HN 0.689 nan 8.380 nan 0.000 0.438 144 V N -2.807 117.154 119.914 0.079 0.000 3.319 144 V HA 0.338 4.458 4.120 -0.000 0.000 0.317 144 V C 0.526 176.671 176.094 0.085 0.000 1.411 144 V CA -0.065 62.281 62.300 0.075 0.000 1.112 144 V CB -0.156 31.721 31.823 0.090 0.000 1.031 144 V HN 0.165 nan 8.190 nan 0.000 0.448 145 T N -3.728 110.857 114.554 0.052 0.000 2.778 145 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 145 T C -2.850 171.777 174.700 -0.122 0.000 1.144 145 T CA -1.172 60.925 62.100 -0.005 0.000 1.010 145 T CB 1.591 70.465 68.868 0.010 0.000 1.325 145 T HN -0.027 nan 8.240 nan 0.000 0.515 146 P HA 0.342 nan 4.420 nan 0.000 0.255 146 P C 0.009 177.019 177.300 -0.484 0.000 1.248 146 P CA -0.141 62.744 63.100 -0.358 0.000 0.807 146 P CB -0.062 31.339 31.700 -0.499 0.000 1.150 147 L N 0.347 121.269 121.223 -0.501 0.000 2.453 147 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 147 L C 0.653 177.078 176.870 -0.742 0.000 1.182 147 L CA 0.504 54.950 54.840 -0.656 0.000 0.858 147 L CB 0.077 41.680 42.059 -0.759 0.000 1.120 147 L HN -0.126 nan 8.230 nan 0.000 0.474 148 K N 3.759 123.659 120.400 -0.833 0.000 2.502 148 K HA 0.488 4.808 4.320 -0.000 0.000 0.254 148 K C -1.365 174.865 176.600 -0.616 0.000 0.947 148 K CA -0.463 55.431 56.287 -0.656 0.000 0.834 148 K CB 1.646 33.780 32.500 -0.610 0.000 1.112 148 K HN 0.153 nan 8.250 nan 0.000 0.427 149 F N 0.850 120.742 119.950 -0.098 0.000 2.420 149 F HA 0.363 4.890 4.527 -0.000 0.000 0.342 149 F C 0.446 176.210 175.800 -0.060 0.000 1.113 149 F CA -0.598 57.334 58.000 -0.113 0.000 1.059 149 F CB 1.906 40.784 39.000 -0.203 0.000 1.128 149 F HN 0.251 nan 8.300 nan 0.000 0.475 150 S N 2.597 118.350 115.700 0.088 0.000 2.519 150 S HA 0.349 4.819 4.470 -0.000 0.000 0.309 150 S C -0.616 173.810 174.600 -0.290 0.000 1.100 150 S CA -1.023 57.154 58.200 -0.037 0.000 1.059 150 S CB 1.540 64.729 63.200 -0.017 0.000 1.008 150 S HN 0.533 nan 8.310 nan 0.000 0.478 151 K N 3.854 123.985 120.400 -0.449 0.000 2.234 151 K HA 0.503 4.823 4.320 -0.000 0.000 0.282 151 K C -0.514 175.844 176.600 -0.403 0.000 1.039 151 K CA -0.492 55.287 56.287 -0.847 0.000 0.928 151 K CB 0.331 32.409 32.500 -0.703 0.000 1.039 151 K HN 0.748 nan 8.250 nan 0.000 0.470 152 I N 1.326 121.681 120.570 -0.359 0.000 2.530 152 I HA 0.316 4.486 4.170 -0.000 0.000 0.297 152 I C -0.269 175.777 176.117 -0.118 0.000 1.011 152 I CA -0.715 60.480 61.300 -0.174 0.000 1.107 152 I CB 2.080 40.006 38.000 -0.123 0.000 1.285 152 I HN 0.669 nan 8.210 nan 0.000 0.436 153 N N 2.116 120.780 118.700 -0.060 0.000 2.299 153 N HA 0.059 4.799 4.740 -0.000 0.000 0.187 153 N C -0.013 175.497 175.510 0.001 0.000 1.099 153 N CA 0.188 53.230 53.050 -0.013 0.000 0.867 153 N CB 0.571 39.059 38.487 0.002 0.000 0.974 153 N HN 0.787 nan 8.380 nan 0.000 0.477 154 T N -0.879 113.668 114.554 -0.012 0.000 2.885 154 T HA 0.537 4.887 4.350 -0.000 0.000 0.322 154 T C -0.705 173.990 174.700 -0.009 0.000 1.387 154 T CA 0.167 62.266 62.100 -0.002 0.000 1.041 154 T CB 1.381 70.250 68.868 0.003 0.000 1.287 154 T HN 0.310 nan 8.240 nan 0.000 0.491 155 G N 2.932 111.732 108.800 -0.000 0.000 2.655 155 G HA2 0.151 4.111 3.960 -0.000 0.000 0.680 155 G HA3 0.151 4.111 3.960 -0.000 0.000 0.680 155 G C -0.473 174.428 174.900 0.002 0.000 1.302 155 G CA -0.229 44.870 45.100 -0.002 0.000 0.872 155 G HN 1.010 nan 8.290 nan 0.000 0.540 156 M N 0.958 120.561 119.600 0.005 0.000 2.233 156 M HA 0.660 5.140 4.480 -0.000 0.000 0.350 156 M C 0.396 176.699 176.300 0.005 0.000 1.176 156 M CA 0.389 55.697 55.300 0.014 0.000 1.150 156 M CB 0.543 33.154 32.600 0.020 0.000 1.530 156 M HN 2.077 nan 8.290 nan 0.000 0.459 157 A N 4.032 126.864 122.820 0.019 0.000 2.469 157 A HA 0.526 4.846 4.320 -0.000 0.000 0.299 157 A C 0.244 177.848 177.584 0.034 0.000 1.098 157 A CA -0.672 51.370 52.037 0.008 0.000 0.737 157 A CB 1.069 20.074 19.000 0.008 0.000 1.312 157 A HN 0.849 nan 8.150 nan 0.000 0.414 158 D N 0.209 120.600 120.400 -0.015 0.000 2.097 158 D HA 0.000 4.640 4.640 -0.000 0.000 0.197 158 D C 0.224 176.591 176.300 0.113 0.000 0.984 158 D CA 1.756 55.733 54.000 -0.038 0.000 0.826 158 D CB 0.108 40.641 40.800 -0.445 0.000 0.973 158 D HN 0.515 nan 8.370 nan 0.000 0.460 159 I N 1.957 122.596 120.570 0.115 0.000 2.355 159 I HA 0.107 4.277 4.170 -0.000 0.000 0.288 159 I C -0.626 175.635 176.117 0.240 0.000 0.999 159 I CA -0.564 60.875 61.300 0.232 0.000 1.163 159 I CB 2.142 40.317 38.000 0.290 0.000 1.316 159 I HN -0.217 nan 8.210 nan 0.000 0.454 160 L N 7.508 128.867 121.223 0.227 0.000 2.282 160 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 160 L C -0.191 176.827 176.870 0.247 0.000 1.033 160 L CA -0.623 54.345 54.840 0.213 0.000 0.807 160 L CB 1.793 43.962 42.059 0.184 0.000 1.209 160 L HN 0.232 nan 8.230 nan 0.000 0.423 161 V N 5.180 125.220 119.914 0.209 0.000 2.394 161 V HA 0.555 4.675 4.120 -0.000 0.000 0.282 161 V C 0.139 176.278 176.094 0.074 0.000 1.031 161 V CA -0.552 61.848 62.300 0.166 0.000 0.881 161 V CB 2.048 33.932 31.823 0.102 0.000 0.982 161 V HN 0.489 nan 8.190 nan 0.000 0.451 162 V N 5.053 125.007 119.914 0.066 0.000 2.841 162 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 162 V C -1.034 174.972 176.094 -0.146 0.000 1.090 162 V CA -0.665 61.621 62.300 -0.024 0.000 0.930 162 V CB 2.242 34.005 31.823 -0.101 0.000 1.014 162 V HN 0.662 nan 8.190 nan 0.000 0.425 163 F N 2.567 122.511 119.950 -0.009 0.000 2.444 163 F HA 0.868 5.395 4.527 -0.000 0.000 0.342 163 F C 0.422 176.223 175.800 0.002 0.000 1.121 163 F CA -0.199 57.796 58.000 -0.010 0.000 0.997 163 F CB 1.980 40.933 39.000 -0.078 0.000 1.130 163 F HN 0.673 nan 8.300 nan 0.000 0.454 164 A N 3.717 126.638 122.820 0.169 0.000 2.612 164 A HA 0.871 5.191 4.320 -0.000 0.000 0.293 164 A C -1.276 176.445 177.584 0.228 0.000 1.075 164 A CA -1.142 50.972 52.037 0.129 0.000 0.680 164 A CB 1.812 20.783 19.000 -0.048 0.000 1.279 164 A HN 0.810 nan 8.150 nan 0.000 0.411 165 R N 0.619 121.263 120.500 0.240 0.000 2.832 165 R HA 0.812 5.152 4.340 -0.000 0.000 0.271 165 R C 0.708 177.210 176.300 0.336 0.000 0.996 165 R CA -0.144 56.125 56.100 0.281 0.000 0.977 165 R CB 0.965 31.375 30.300 0.182 0.000 1.168 165 R HN 2.377 nan 8.270 nan 0.000 0.482 166 G N 1.098 110.112 108.800 0.358 0.000 2.602 166 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.306 166 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.306 166 G C -0.091 175.012 174.900 0.338 0.000 1.301 166 G CA 0.166 45.445 45.100 0.299 0.000 0.974 166 G HN 1.065 nan 8.290 nan 0.000 0.547 167 A N 0.922 123.866 122.820 0.207 0.000 2.454 167 A HA 0.569 4.889 4.320 -0.000 0.000 0.260 167 A C 0.844 178.513 177.584 0.141 0.000 1.106 167 A CA 0.916 53.019 52.037 0.109 0.000 0.780 167 A CB -0.104 18.928 19.000 0.052 0.000 1.044 167 A HN 1.546 nan 8.150 nan 0.000 0.498 168 H N 1.924 120.996 119.070 0.003 0.000 2.767 168 H HA 0.386 4.942 4.556 -0.000 0.000 0.260 168 H C 0.890 176.174 175.328 -0.073 0.000 1.172 168 H CA 0.304 56.340 56.048 -0.020 0.000 1.048 168 H CB -0.178 29.569 29.762 -0.025 0.000 1.697 168 H HN 1.345 nan 8.280 nan 0.000 0.606 169 G N 2.488 111.132 108.800 -0.260 0.000 2.213 169 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.226 169 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.226 169 G C 0.479 175.045 174.900 -0.556 0.000 0.992 169 G CA 0.301 45.213 45.100 -0.313 0.000 0.632 169 G HN 0.544 nan 8.290 nan 0.000 0.511 170 D N -0.420 119.655 120.400 -0.542 0.000 2.402 170 D HA 0.402 5.042 4.640 -0.000 0.000 0.216 170 D C 1.244 177.295 176.300 -0.414 0.000 1.128 170 D CA -0.291 53.403 54.000 -0.510 0.000 0.833 170 D CB -0.753 40.002 40.800 -0.076 0.000 0.971 170 D HN 0.724 nan 8.370 nan 0.000 0.503 171 F N -0.474 119.382 119.950 -0.157 0.000 2.748 171 F HA -0.249 4.278 4.527 -0.000 0.000 0.370 171 F C 0.152 175.741 175.800 -0.350 0.000 0.620 171 F CA 0.476 58.339 58.000 -0.228 0.000 1.233 171 F CB -1.609 37.243 39.000 -0.246 0.000 1.708 171 F HN 0.309 nan 8.300 nan 0.000 0.298 172 H N 0.584 119.646 119.070 -0.013 0.000 2.418 172 H HA 0.646 5.202 4.556 -0.000 0.000 0.238 172 H C 0.358 175.665 175.328 -0.034 0.000 1.403 172 H CA 0.152 56.198 56.048 -0.004 0.000 1.419 172 H CB 0.517 30.230 29.762 -0.082 0.000 1.463 172 H HN 0.254 nan 8.280 nan 0.000 0.515 173 A N 2.340 125.190 122.820 0.049 0.000 2.498 173 A HA 0.185 4.505 4.320 -0.000 0.000 0.239 173 A C -0.065 177.624 177.584 0.175 0.000 1.068 173 A CA -0.015 52.068 52.037 0.078 0.000 0.766 173 A CB 0.007 19.064 19.000 0.095 0.000 1.003 173 A HN 0.341 nan 8.150 nan 0.000 0.497 174 F N 0.630 120.768 119.950 0.315 0.000 2.435 174 F HA 0.229 4.756 4.527 -0.000 0.000 0.316 174 F C 1.354 177.235 175.800 0.134 0.000 1.220 174 F CA 0.248 58.361 58.000 0.188 0.000 1.241 174 F CB 0.716 39.785 39.000 0.115 0.000 1.234 174 F HN 0.691 nan 8.300 nan 0.000 0.569 175 D N -0.861 119.746 120.400 0.345 0.000 2.538 175 D HA 0.376 5.016 4.640 -0.000 0.000 0.231 175 D C 0.627 176.999 176.300 0.120 0.000 1.229 175 D CA 0.274 54.388 54.000 0.191 0.000 0.828 175 D CB -0.051 40.843 40.800 0.157 0.000 1.035 175 D HN 0.761 nan 8.370 nan 0.000 0.495 176 G N 0.686 109.554 108.800 0.114 0.000 2.760 176 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 176 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 176 G C -0.556 174.348 174.900 0.006 0.000 1.359 176 G CA -0.605 44.529 45.100 0.058 0.000 0.861 176 G HN 0.451 nan 8.290 nan 0.000 0.541 177 K N 0.698 121.089 120.400 -0.017 0.000 2.489 177 K HA 0.468 4.788 4.320 -0.000 0.000 0.278 177 K C 1.197 177.758 176.600 -0.066 0.000 1.000 177 K CA 1.452 57.702 56.287 -0.061 0.000 1.012 177 K CB -0.124 32.340 32.500 -0.060 0.000 0.903 177 K HN 2.524 nan 8.250 nan 0.000 0.485 178 G N 2.219 110.954 108.800 -0.109 0.000 2.725 178 G HA2 0.050 4.010 3.960 -0.000 0.000 0.220 178 G HA3 0.050 4.010 3.960 -0.000 0.000 0.220 178 G C 0.453 175.316 174.900 -0.062 0.000 1.357 178 G CA -0.412 44.630 45.100 -0.097 0.000 0.866 178 G HN 1.343 nan 8.290 nan 0.000 0.548 179 G N -0.814 107.963 108.800 -0.038 0.000 2.583 179 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.292 179 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.292 179 G C 0.689 175.590 174.900 0.002 0.000 1.203 179 G CA 0.611 45.711 45.100 -0.000 0.000 0.987 179 G HN 1.760 nan 8.290 nan 0.000 0.554 180 I N 2.173 122.773 120.570 0.051 0.000 2.598 180 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 180 I C 1.616 177.733 176.117 0.000 0.000 1.140 180 I CA 0.060 61.409 61.300 0.082 0.000 1.420 180 I CB 0.778 38.898 38.000 0.200 0.000 1.387 180 I HN 0.413 nan 8.210 nan 0.000 0.553 181 L N 6.379 127.591 121.223 -0.019 0.000 2.463 181 L HA 0.422 4.762 4.340 -0.000 0.000 0.219 181 L C 0.741 177.590 176.870 -0.036 0.000 1.088 181 L CA 0.147 54.954 54.840 -0.055 0.000 0.849 181 L CB -0.142 41.898 42.059 -0.032 0.000 1.012 181 L HN 0.775 nan 8.230 nan 0.000 0.468 182 A N -0.813 121.989 122.820 -0.031 0.000 2.515 182 A HA 0.611 4.931 4.320 -0.000 0.000 0.292 182 A C -1.560 176.056 177.584 0.053 0.000 1.065 182 A CA -0.566 51.388 52.037 -0.139 0.000 0.641 182 A CB 0.916 19.674 19.000 -0.403 0.000 1.306 182 A HN 0.336 nan 8.150 nan 0.000 0.441 183 H N -1.701 117.357 119.070 -0.020 0.000 3.014 183 H HA 0.851 5.407 4.556 -0.000 0.000 0.337 183 H C -0.769 174.328 175.328 -0.385 0.000 1.320 183 H CA -0.693 55.246 56.048 -0.181 0.000 1.128 183 H CB 1.468 31.092 29.762 -0.230 0.000 1.862 183 H HN 1.850 nan 8.280 nan 0.000 0.536 184 A N 1.347 123.960 122.820 -0.345 0.000 2.587 184 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 184 A C -2.038 175.161 177.584 -0.642 0.000 1.087 184 A CA -0.787 51.017 52.037 -0.389 0.000 0.692 184 A CB 1.613 20.531 19.000 -0.136 0.000 1.291 184 A HN 0.409 nan 8.150 nan 0.000 0.407 185 F N 0.798 120.605 119.950 -0.238 0.000 2.450 185 F HA 0.593 5.120 4.527 0.000 0.000 0.332 185 F C 1.271 176.977 175.800 -0.156 0.000 1.093 185 F CA -0.050 57.816 58.000 -0.223 0.000 1.003 185 F CB 1.800 40.679 39.000 -0.201 0.000 1.151 185 F HN 0.805 nan 8.300 nan 0.000 0.474 186 G N 1.718 110.498 108.800 -0.033 0.000 2.716 186 G HA2 0.317 4.277 3.960 -0.000 0.000 0.251 186 G HA3 0.317 4.277 3.960 -0.000 0.000 0.251 186 G C -2.739 172.042 174.900 -0.197 0.000 1.224 186 G CA -1.229 43.807 45.100 -0.107 0.000 0.891 186 G HN 0.347 nan 8.290 nan 0.000 0.561 187 P HA 0.331 nan 4.420 nan 0.000 0.264 187 P C 0.487 177.358 177.300 -0.714 0.000 1.183 187 P CA 1.095 63.544 63.100 -1.084 0.000 0.763 187 P CB 0.930 31.843 31.700 -1.312 0.000 0.807 188 G N 0.896 109.259 108.800 -0.727 0.000 2.316 188 G HA2 0.390 4.350 3.960 -0.000 0.000 0.296 188 G HA3 0.390 4.350 3.960 -0.000 0.000 0.296 188 G C -0.824 174.023 174.900 -0.088 0.000 1.399 188 G CA -0.409 44.512 45.100 -0.298 0.000 0.833 188 G HN 0.512 nan 8.290 nan 0.000 0.565 189 S N -0.584 115.105 115.700 -0.017 0.000 2.624 189 S HA 0.741 5.211 4.470 -0.000 0.000 0.263 189 S C 1.551 176.164 174.600 0.023 0.000 1.287 189 S CA 0.944 59.175 58.200 0.051 0.000 0.990 189 S CB 1.013 64.234 63.200 0.034 0.000 0.950 189 S HN 2.821 nan 8.310 nan 0.000 0.561 190 G N 1.310 110.132 108.800 0.037 0.000 2.629 190 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.313 190 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.313 190 G C 0.719 175.607 174.900 -0.021 0.000 1.217 190 G CA 0.491 45.590 45.100 -0.001 0.000 0.994 190 G HN 1.093 nan 8.290 nan 0.000 0.549 191 I N 3.230 123.724 120.570 -0.125 0.000 2.567 191 I HA 0.125 4.295 4.170 -0.000 0.000 0.257 191 I C 2.186 178.176 176.117 -0.212 0.000 1.184 191 I CA 0.544 61.685 61.300 -0.264 0.000 1.451 191 I CB -1.121 36.521 38.000 -0.598 0.000 1.089 191 I HN 0.637 nan 8.210 nan 0.000 0.441 192 G N 0.740 109.479 108.800 -0.102 0.000 2.287 192 G HA2 0.260 4.220 3.960 -0.000 0.000 0.235 192 G HA3 0.260 4.220 3.960 -0.000 0.000 0.235 192 G C 1.158 176.157 174.900 0.165 0.000 1.258 192 G CA 0.316 45.409 45.100 -0.011 0.000 0.884 192 G HN 0.616 nan 8.290 nan 0.000 0.518 193 G N 2.154 111.084 108.800 0.216 0.000 2.284 193 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.247 193 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.247 193 G C 0.317 175.399 174.900 0.304 0.000 1.012 193 G CA 0.445 45.797 45.100 0.419 0.000 0.618 193 G HN 0.848 nan 8.290 nan 0.000 0.521 194 D N 1.431 121.973 120.400 0.237 0.000 2.443 194 D HA 0.543 5.183 4.640 -0.000 0.000 0.239 194 D C 0.521 176.858 176.300 0.060 0.000 1.136 194 D CA 1.191 55.300 54.000 0.182 0.000 0.879 194 D CB 1.239 42.144 40.800 0.175 0.000 1.195 194 D HN 0.916 nan 8.370 nan 0.000 0.443 195 A N 2.953 125.814 122.820 0.070 0.000 2.319 195 A HA 0.471 4.791 4.320 -0.000 0.000 0.310 195 A C -0.880 176.725 177.584 0.035 0.000 1.152 195 A CA -0.655 51.343 52.037 -0.066 0.000 0.783 195 A CB 0.544 19.528 19.000 -0.027 0.000 1.184 195 A HN 0.675 nan 8.150 nan 0.000 0.474 196 H N 0.750 119.721 119.070 -0.165 0.000 2.492 196 H HA 0.593 5.149 4.556 -0.000 0.000 0.345 196 H C -1.540 173.463 175.328 -0.542 0.000 1.136 196 H CA -0.570 55.393 56.048 -0.140 0.000 1.202 196 H CB 1.929 31.779 29.762 0.147 0.000 1.524 196 H HN 0.591 nan 8.280 nan 0.000 0.506 197 F N 0.849 120.663 119.950 -0.226 0.000 2.493 197 F HA 0.090 4.617 4.527 -0.000 0.000 0.329 197 F C 0.209 175.780 175.800 -0.381 0.000 1.126 197 F CA -1.022 56.694 58.000 -0.473 0.000 0.937 197 F CB 1.396 39.692 39.000 -1.174 0.000 1.146 197 F HN 0.514 nan 8.300 nan 0.000 0.442 198 D N 2.788 122.821 120.400 -0.611 0.000 2.363 198 D HA -0.049 4.591 4.640 -0.000 0.000 0.263 198 D C 1.140 177.535 176.300 0.159 0.000 1.258 198 D CA 0.475 53.995 54.000 -0.800 0.000 0.907 198 D CB 0.857 41.021 40.800 -1.061 0.000 1.107 198 D HN 0.587 nan 8.370 nan 0.000 0.495 199 E N 2.501 122.827 120.200 0.210 0.000 2.333 199 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 199 E C 0.720 177.442 176.600 0.203 0.000 1.007 199 E CA 0.893 57.496 56.400 0.339 0.000 0.845 199 E CB 0.131 29.975 29.700 0.241 0.000 0.766 199 E HN 0.414 nan 8.360 nan 0.000 0.507 200 D N 0.432 120.887 120.400 0.091 0.000 2.371 200 D HA -0.055 4.585 4.640 -0.000 0.000 0.221 200 D C -0.028 176.243 176.300 -0.048 0.000 0.986 200 D CA 0.500 54.519 54.000 0.032 0.000 0.899 200 D CB 0.089 40.904 40.800 0.024 0.000 0.902 200 D HN 0.196 nan 8.370 nan 0.000 0.530 201 E N -0.263 119.857 120.200 -0.134 0.000 2.280 201 E HA 0.196 4.546 4.350 -0.000 0.000 0.264 201 E C -0.492 175.851 176.600 -0.428 0.000 1.064 201 E CA -0.761 55.387 56.400 -0.420 0.000 0.900 201 E CB 0.821 29.978 29.700 -0.906 0.000 1.123 201 E HN -0.064 nan 8.360 nan 0.000 0.418 202 F N 1.706 121.312 119.950 -0.573 0.000 2.308 202 F HA 0.285 4.812 4.527 -0.000 0.000 0.370 202 F C -0.943 174.586 175.800 -0.453 0.000 1.100 202 F CA -1.165 56.615 58.000 -0.367 0.000 1.108 202 F CB 0.283 39.154 39.000 -0.214 0.000 1.293 202 F HN 0.302 nan 8.300 nan 0.000 0.478 203 W N 5.108 126.155 121.300 -0.422 0.000 2.266 203 W HA 0.442 5.102 4.660 -0.000 0.000 0.317 203 W C 0.264 176.506 176.519 -0.461 0.000 1.310 203 W CA -0.212 56.944 57.345 -0.315 0.000 1.207 203 W CB 1.004 30.360 29.460 -0.174 0.000 1.199 203 W HN 0.581 nan 8.180 nan 0.000 0.544 204 T N -2.287 112.248 114.554 -0.032 0.000 2.901 204 T HA 0.356 4.706 4.350 -0.000 0.000 0.293 204 T C 0.829 175.550 174.700 0.035 0.000 1.084 204 T CA -0.286 61.785 62.100 -0.047 0.000 1.008 204 T CB 1.501 70.371 68.868 0.002 0.000 1.170 204 T HN 0.444 nan 8.240 nan 0.000 0.509 205 T N -2.023 112.517 114.554 -0.023 0.000 3.023 205 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 205 T C 0.832 175.318 174.700 -0.357 0.000 1.093 205 T CA 0.700 62.698 62.100 -0.170 0.000 1.129 205 T CB -0.407 68.314 68.868 -0.244 0.000 0.899 205 T HN 0.748 nan 8.240 nan 0.000 0.491 206 H N 0.757 119.917 119.070 0.150 0.000 4.528 206 H HA 0.420 4.976 4.556 -0.000 0.000 0.354 206 H C 1.868 177.238 175.328 0.070 0.000 1.295 206 H CA 0.388 56.559 56.048 0.205 0.000 0.752 206 H CB 0.221 30.074 29.762 0.151 0.000 1.173 206 H HN 0.312 nan 8.280 nan 0.000 0.650 207 S N 0.156 115.874 115.700 0.029 0.000 2.548 207 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 207 S C 1.770 176.260 174.600 -0.183 0.000 0.976 207 S CA 0.464 58.384 58.200 -0.467 0.000 0.908 207 S CB -0.411 62.461 63.200 -0.546 0.000 0.781 207 S HN 0.622 nan 8.310 nan 0.000 0.519 208 G N 0.576 109.376 108.800 -0.001 0.000 2.843 208 G HA2 0.450 4.409 3.960 -0.000 0.000 0.205 208 G HA3 0.450 4.409 3.960 -0.000 0.000 0.205 208 G C 0.647 175.613 174.900 0.110 0.000 1.160 208 G CA 0.268 45.405 45.100 0.061 0.000 0.819 208 G HN 0.986 nan 8.290 nan 0.000 0.516 209 G N -1.343 107.469 108.800 0.021 0.000 2.512 209 G HA2 0.301 4.261 3.960 -0.000 0.000 0.181 209 G HA3 0.301 4.261 3.960 -0.000 0.000 0.181 209 G C -0.902 173.933 174.900 -0.108 0.000 1.173 209 G CA -0.153 44.954 45.100 0.012 0.000 0.988 209 G HN 0.175 nan 8.290 nan 0.000 0.485 210 T N 1.542 115.948 114.554 -0.247 0.000 2.729 210 T HA 0.419 4.769 4.350 -0.000 0.000 0.296 210 T C 0.225 174.938 174.700 0.022 0.000 0.928 210 T CA -0.071 61.829 62.100 -0.333 0.000 1.045 210 T CB 0.826 69.179 68.868 -0.858 0.000 0.902 210 T HN 0.534 nan 8.240 nan 0.000 0.500 211 N N 2.725 121.611 118.700 0.310 0.000 2.431 211 N HA 0.081 4.821 4.740 -0.000 0.000 0.265 211 N C 1.067 176.856 175.510 0.466 0.000 1.184 211 N CA -0.381 52.907 53.050 0.397 0.000 0.943 211 N CB 0.450 39.237 38.487 0.500 0.000 1.080 211 N HN 0.456 nan 8.380 nan 0.000 0.477 212 L N 5.706 127.183 121.223 0.423 0.000 2.017 212 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 212 L C 1.619 178.551 176.870 0.103 0.000 1.073 212 L CA 1.714 56.717 54.840 0.272 0.000 0.745 212 L CB -0.975 41.136 42.059 0.088 0.000 0.894 212 L HN 0.756 nan 8.230 nan 0.000 0.432 213 F N -0.311 119.626 119.950 -0.023 0.000 2.065 213 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 213 F C 2.088 177.787 175.800 -0.168 0.000 1.112 213 F CA 2.137 60.057 58.000 -0.132 0.000 1.212 213 F CB -0.288 38.610 39.000 -0.169 0.000 0.975 213 F HN 0.067 nan 8.300 nan 0.000 0.476 214 L N -0.280 120.710 121.223 -0.388 0.000 2.046 214 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 214 L C 2.385 179.099 176.870 -0.260 0.000 1.077 214 L CA 1.797 56.289 54.840 -0.579 0.000 0.747 214 L CB -1.171 40.714 42.059 -0.290 0.000 0.896 214 L HN 0.208 nan 8.230 nan 0.000 0.432 215 T N -0.135 114.471 114.554 0.087 0.000 2.746 215 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 215 T C 2.015 176.843 174.700 0.212 0.000 1.039 215 T CA 1.274 63.544 62.100 0.283 0.000 1.142 215 T CB -0.206 69.013 68.868 0.585 0.000 0.866 215 T HN 0.445 nan 8.240 nan 0.000 0.444 216 A N 0.976 123.844 122.820 0.079 0.000 1.902 216 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 216 A C 2.576 180.071 177.584 -0.147 0.000 1.181 216 A CA 1.188 53.234 52.037 0.016 0.000 0.623 216 A CB -0.997 17.887 19.000 -0.193 0.000 0.818 216 A HN 0.347 nan 8.150 nan 0.000 0.443 217 V N -0.376 119.339 119.914 -0.331 0.000 2.332 217 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 217 V C 2.466 178.623 176.094 0.105 0.000 1.055 217 V CA 2.610 64.760 62.300 -0.249 0.000 1.038 217 V CB -0.996 30.446 31.823 -0.636 0.000 0.651 217 V HN 0.868 nan 8.190 nan 0.000 0.450 218 H N 0.318 119.355 119.070 -0.054 0.000 2.293 218 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 218 H C 2.334 177.592 175.328 -0.116 0.000 1.082 218 H CA 2.041 58.079 56.048 -0.017 0.000 1.308 218 H CB 0.057 29.818 29.762 -0.001 0.000 1.375 218 H HN 0.311 nan 8.280 nan 0.000 0.495 219 E N 0.440 120.645 120.200 0.009 0.000 2.077 219 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 219 E C 2.549 179.060 176.600 -0.149 0.000 0.989 219 E CA 1.138 57.505 56.400 -0.055 0.000 0.800 219 E CB -0.251 29.396 29.700 -0.088 0.000 0.746 219 E HN 0.624 nan 8.360 nan 0.000 0.452 220 I N 0.723 121.185 120.570 -0.179 0.000 2.493 220 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 220 I C 2.373 178.243 176.117 -0.413 0.000 1.160 220 I CA 0.991 62.107 61.300 -0.306 0.000 1.445 220 I CB -0.459 37.235 38.000 -0.510 0.000 1.086 220 I HN 0.100 nan 8.210 nan 0.000 0.433 221 G N 0.307 108.851 108.800 -0.428 0.000 2.440 221 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 221 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 221 G C 1.500 176.117 174.900 -0.471 0.000 1.154 221 G CA 0.740 45.394 45.100 -0.743 0.000 0.767 221 G HN 0.354 nan 8.290 nan 0.000 0.552 222 H N 0.708 119.585 119.070 -0.322 0.000 2.357 222 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 222 H C 3.001 178.224 175.328 -0.174 0.000 1.082 222 H CA 1.271 57.160 56.048 -0.264 0.000 1.342 222 H CB -0.487 29.110 29.762 -0.277 0.000 1.389 222 H HN 0.272 nan 8.280 nan 0.000 0.511 223 S N 0.489 116.189 115.700 -0.001 0.000 2.419 223 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 223 S C 2.127 176.866 174.600 0.232 0.000 1.019 223 S CA 0.632 58.898 58.200 0.111 0.000 0.982 223 S CB -0.107 63.161 63.200 0.113 0.000 0.789 223 S HN 0.298 nan 8.310 nan 0.000 0.490 224 L N -0.052 121.217 121.223 0.076 0.000 2.592 224 L HA 0.268 4.608 4.340 -0.000 0.000 0.227 224 L C 1.667 178.620 176.870 0.139 0.000 1.127 224 L CA 0.454 55.411 54.840 0.196 0.000 0.884 224 L CB -0.159 41.869 42.059 -0.052 0.000 1.065 224 L HN 0.493 nan 8.230 nan 0.000 0.457 225 G N 0.158 108.951 108.800 -0.011 0.000 2.184 225 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 225 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 225 G C 0.107 174.970 174.900 -0.063 0.000 0.995 225 G CA -0.562 44.507 45.100 -0.052 0.000 0.651 225 G HN 0.130 nan 8.290 nan 0.000 0.511 226 L N 1.211 122.380 121.223 -0.090 0.000 2.371 226 L HA 0.618 4.958 4.340 -0.000 0.000 0.272 226 L C 1.397 178.263 176.870 -0.006 0.000 1.124 226 L CA 0.044 54.832 54.840 -0.086 0.000 0.816 226 L CB 1.103 43.054 42.059 -0.180 0.000 1.129 226 L HN 0.224 nan 8.230 nan 0.000 0.448 227 G N 0.584 109.378 108.800 -0.010 0.000 2.671 227 G HA2 0.340 4.300 3.960 -0.000 0.000 0.275 227 G HA3 0.340 4.300 3.960 -0.000 0.000 0.275 227 G C -0.782 174.158 174.900 0.066 0.000 1.368 227 G CA -0.580 44.506 45.100 -0.024 0.000 1.044 227 G HN 0.647 nan 8.290 nan 0.000 0.543 228 H N -0.802 118.329 119.070 0.102 0.000 2.610 228 H HA 0.413 4.969 4.556 -0.000 0.000 0.336 228 H C 0.280 175.643 175.328 0.059 0.000 1.087 228 H CA -0.091 56.008 56.048 0.085 0.000 1.405 228 H CB 1.417 31.206 29.762 0.046 0.000 1.460 228 H HN 0.386 nan 8.280 nan 0.000 0.538 229 S N 0.705 116.543 115.700 0.230 0.000 2.654 229 S HA 0.106 4.576 4.470 -0.000 0.000 0.283 229 S C 1.170 175.906 174.600 0.227 0.000 1.180 229 S CA -0.373 57.944 58.200 0.196 0.000 1.021 229 S CB 0.972 64.297 63.200 0.209 0.000 1.018 229 S HN 0.753 nan 8.310 nan 0.000 0.532 230 S N 1.328 117.161 115.700 0.221 0.000 2.548 230 S HA 0.110 4.580 4.470 -0.000 0.000 0.215 230 S C 0.221 175.040 174.600 0.364 0.000 0.976 230 S CA -0.129 58.243 58.200 0.287 0.000 0.908 230 S CB -0.267 63.034 63.200 0.169 0.000 0.781 230 S HN 0.726 nan 8.310 nan 0.000 0.519 231 D N 3.518 124.077 120.400 0.265 0.000 2.346 231 D HA 0.260 4.900 4.640 -0.000 0.000 0.260 231 D C -1.825 174.482 176.300 0.010 0.000 1.252 231 D CA -2.204 51.869 54.000 0.122 0.000 0.895 231 D CB 1.369 42.224 40.800 0.092 0.000 1.097 231 D HN 0.056 nan 8.370 nan 0.000 0.489 232 P HA -0.135 nan 4.420 nan 0.000 0.223 232 P C 0.733 177.799 177.300 -0.390 0.000 1.144 232 P CA 0.972 63.614 63.100 -0.764 0.000 0.783 232 P CB 0.288 31.658 31.700 -0.550 0.000 0.771 233 K N -1.087 119.209 120.400 -0.175 0.000 2.361 233 K HA 0.209 4.529 4.320 -0.000 0.000 0.196 233 K C 1.063 177.643 176.600 -0.033 0.000 1.039 233 K CA 0.111 56.338 56.287 -0.100 0.000 1.001 233 K CB -0.623 31.831 32.500 -0.075 0.000 0.795 233 K HN 0.047 nan 8.250 nan 0.000 0.495 234 A N 1.277 124.117 122.820 0.032 0.000 2.388 234 A HA 0.171 4.491 4.320 -0.000 0.000 0.257 234 A C 1.348 179.045 177.584 0.188 0.000 1.095 234 A CA -0.298 51.809 52.037 0.117 0.000 0.791 234 A CB 0.789 19.893 19.000 0.174 0.000 1.029 234 A HN -0.008 nan 8.150 nan 0.000 0.489 235 V N 2.608 122.647 119.914 0.208 0.000 2.970 235 V HA -0.097 4.023 4.120 -0.000 0.000 0.260 235 V C 1.349 177.667 176.094 0.374 0.000 1.100 235 V CA 1.584 64.048 62.300 0.274 0.000 1.122 235 V CB -0.430 31.575 31.823 0.305 0.000 0.721 235 V HN 0.771 nan 8.190 nan 0.000 0.483 236 M N -0.445 119.356 119.600 0.334 0.000 2.563 236 M HA 0.215 4.695 4.480 -0.000 0.000 0.231 236 M C 0.439 176.964 176.300 0.375 0.000 1.136 236 M CA -0.577 54.911 55.300 0.313 0.000 1.026 236 M CB -1.128 31.579 32.600 0.178 0.000 1.597 236 M HN 0.338 nan 8.290 nan 0.000 0.495 237 F N 4.265 124.319 119.950 0.173 0.000 2.563 237 F HA 0.137 4.664 4.527 0.000 0.000 0.363 237 F C -1.177 174.596 175.800 -0.046 0.000 1.123 237 F CA -1.639 56.396 58.000 0.059 0.000 1.307 237 F CB 0.587 39.599 39.000 0.020 0.000 1.115 237 F HN 0.029 nan 8.300 nan 0.000 0.592 238 P HA -0.094 nan 4.420 nan 0.000 0.228 238 P C -0.239 176.739 177.300 -0.535 0.000 1.151 238 P CA 1.008 63.500 63.100 -1.013 0.000 0.770 238 P CB -0.099 31.006 31.700 -0.993 0.000 0.786 239 T N 0.366 114.727 114.554 -0.321 0.000 2.797 239 T HA 0.221 4.571 4.350 -0.000 0.000 0.279 239 T C -0.596 174.165 174.700 0.101 0.000 0.991 239 T CA -0.405 61.690 62.100 -0.009 0.000 0.979 239 T CB 0.666 69.628 68.868 0.157 0.000 0.943 239 T HN -0.073 nan 8.240 nan 0.000 0.444 240 Y N 3.372 123.643 120.300 -0.049 0.000 2.702 240 Y HA 0.291 4.841 4.550 -0.000 0.000 0.336 240 Y C 0.330 176.258 175.900 0.046 0.000 1.235 240 Y CA 0.356 58.438 58.100 -0.030 0.000 1.492 240 Y CB 0.412 38.854 38.460 -0.030 0.000 1.308 240 Y HN 0.542 nan 8.280 nan 0.000 0.589 241 K N 5.604 125.604 120.400 -0.666 0.000 2.523 241 K HA 0.273 4.593 4.320 -0.000 0.000 0.257 241 K C -2.293 173.958 176.600 -0.582 0.000 0.932 241 K CA -0.880 55.169 56.287 -0.396 0.000 0.812 241 K CB 1.324 33.732 32.500 -0.154 0.000 1.326 241 K HN 0.669 nan 8.250 nan 0.000 0.433 242 Y N 3.665 123.785 120.300 -0.300 0.000 2.361 242 Y HA 0.561 5.111 4.550 -0.000 0.000 0.332 242 Y C -0.922 174.954 175.900 -0.040 0.000 1.101 242 Y CA -0.239 57.777 58.100 -0.141 0.000 1.137 242 Y CB 1.300 39.802 38.460 0.070 0.000 1.207 242 Y HN 0.345 nan 8.280 nan 0.000 0.463 243 V N 1.941 121.292 119.914 -0.938 0.000 3.216 243 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 243 V C -0.936 174.723 176.094 -0.724 0.000 1.286 243 V CA -1.241 60.707 62.300 -0.587 0.000 1.048 243 V CB 1.761 33.468 31.823 -0.193 0.000 1.081 243 V HN 0.771 nan 8.190 nan 0.000 0.442 244 D N 1.870 122.084 120.400 -0.310 0.000 2.451 244 D HA 0.087 4.727 4.640 -0.000 0.000 0.254 244 D C 1.530 177.806 176.300 -0.040 0.000 1.204 244 D CA 0.584 54.512 54.000 -0.120 0.000 0.896 244 D CB 1.080 41.872 40.800 -0.014 0.000 1.136 244 D HN 0.788 nan 8.370 nan 0.000 0.499 245 I N 1.867 122.442 120.570 0.007 0.000 2.454 245 I HA -0.225 3.944 4.170 -0.000 0.000 0.254 245 I C 1.181 177.310 176.117 0.020 0.000 1.156 245 I CA 0.752 62.080 61.300 0.047 0.000 1.433 245 I CB -0.217 37.768 38.000 -0.025 0.000 1.082 245 I HN 0.142 nan 8.210 nan 0.000 0.432 246 N N 1.308 120.024 118.700 0.028 0.000 2.459 246 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 246 N C 1.616 177.144 175.510 0.030 0.000 1.046 246 N CA 1.829 54.887 53.050 0.014 0.000 0.904 246 N CB -0.121 38.384 38.487 0.031 0.000 0.964 246 N HN 0.681 nan 8.380 nan 0.000 0.444 247 T N -2.969 111.613 114.554 0.048 0.000 3.085 247 T HA 0.164 4.514 4.350 -0.000 0.000 0.264 247 T C 0.260 174.982 174.700 0.037 0.000 1.019 247 T CA -0.679 61.435 62.100 0.024 0.000 0.910 247 T CB -0.636 68.234 68.868 0.002 0.000 1.059 247 T HN -0.002 nan 8.240 nan 0.000 0.542 248 F N 3.252 123.187 119.950 -0.026 0.000 2.563 248 F HA 0.522 5.049 4.527 -0.000 0.000 0.363 248 F C 0.288 176.072 175.800 -0.026 0.000 1.123 248 F CA -0.506 57.488 58.000 -0.010 0.000 1.307 248 F CB 0.406 39.469 39.000 0.105 0.000 1.115 248 F HN 0.052 nan 8.300 nan 0.000 0.592 249 R N 6.125 125.913 120.500 -1.187 0.000 2.584 249 R HA 0.404 4.744 4.340 -0.000 0.000 0.276 249 R C -1.310 174.364 176.300 -1.043 0.000 1.046 249 R CA -1.107 54.415 56.100 -0.963 0.000 0.906 249 R CB 1.728 31.774 30.300 -0.424 0.000 1.215 249 R HN 0.657 nan 8.270 nan 0.000 0.449 250 L N 1.963 122.726 121.223 -0.766 0.000 2.461 250 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 250 L C 0.983 177.700 176.870 -0.256 0.000 1.197 250 L CA 0.145 54.718 54.840 -0.445 0.000 0.836 250 L CB 0.664 42.524 42.059 -0.333 0.000 1.105 250 L HN 0.736 nan 8.230 nan 0.000 0.477 251 S N 1.429 117.050 115.700 -0.132 0.000 2.632 251 S HA 0.382 4.852 4.470 -0.000 0.000 0.267 251 S C 1.026 175.607 174.600 -0.031 0.000 1.276 251 S CA -0.248 57.907 58.200 -0.075 0.000 0.998 251 S CB 1.598 64.781 63.200 -0.028 0.000 0.953 251 S HN 0.686 nan 8.310 nan 0.000 0.547 252 A N 0.606 123.413 122.820 -0.022 0.000 1.978 252 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 252 A C 1.763 179.365 177.584 0.031 0.000 1.170 252 A CA 2.127 54.164 52.037 0.000 0.000 0.636 252 A CB -1.426 17.572 19.000 -0.003 0.000 0.810 252 A HN 1.011 nan 8.150 nan 0.000 0.448 253 D N -0.383 120.041 120.400 0.040 0.000 2.117 253 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 253 D C 1.349 177.710 176.300 0.102 0.000 0.982 253 D CA 1.445 55.485 54.000 0.067 0.000 0.828 253 D CB -0.085 40.759 40.800 0.074 0.000 0.967 253 D HN 0.383 nan 8.370 nan 0.000 0.464 254 D N 0.127 120.599 120.400 0.120 0.000 2.097 254 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 254 D C 2.178 178.621 176.300 0.239 0.000 0.989 254 D CA 0.638 54.764 54.000 0.211 0.000 0.827 254 D CB -0.110 40.808 40.800 0.197 0.000 0.966 254 D HN 0.314 nan 8.370 nan 0.000 0.456 255 I N 0.763 121.421 120.570 0.148 0.000 2.226 255 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 255 I C 2.534 178.728 176.117 0.128 0.000 1.100 255 I CA 0.829 62.214 61.300 0.140 0.000 1.374 255 I CB -0.891 37.148 38.000 0.066 0.000 1.057 255 I HN -0.012 nan 8.210 nan 0.000 0.413 256 R N 0.910 121.467 120.500 0.094 0.000 2.081 256 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 256 R C 2.445 178.794 176.300 0.080 0.000 1.131 256 R CA 1.742 57.886 56.100 0.074 0.000 0.960 256 R CB -0.549 29.784 30.300 0.056 0.000 0.856 256 R HN 0.407 nan 8.270 nan 0.000 0.436 257 G N 0.577 109.435 108.800 0.096 0.000 2.421 257 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 257 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 257 G C 1.287 176.238 174.900 0.086 0.000 1.171 257 G CA 0.733 45.881 45.100 0.079 0.000 0.775 257 G HN 0.340 nan 8.290 nan 0.000 0.543 258 I N 0.277 120.936 120.570 0.149 0.000 2.546 258 I HA 0.002 4.172 4.170 -0.000 0.000 0.255 258 I C 2.647 178.893 176.117 0.215 0.000 1.163 258 I CA 1.044 62.457 61.300 0.189 0.000 1.457 258 I CB -0.054 38.107 38.000 0.269 0.000 1.092 258 I HN 0.201 nan 8.210 nan 0.000 0.434 259 Q N -0.584 119.311 119.800 0.158 0.000 2.245 259 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 259 Q C 2.257 178.300 176.000 0.072 0.000 0.955 259 Q CA 1.352 57.228 55.803 0.123 0.000 0.870 259 Q CB -0.049 28.746 28.738 0.096 0.000 0.945 259 Q HN 0.655 nan 8.270 nan 0.000 0.461 260 S N 0.014 115.741 115.700 0.044 0.000 2.453 260 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 260 S C 1.819 176.390 174.600 -0.048 0.000 1.005 260 S CA 0.557 58.760 58.200 0.005 0.000 0.949 260 S CB -0.157 63.044 63.200 0.002 0.000 0.774 260 S HN 0.254 nan 8.310 nan 0.000 0.510 261 L N -1.292 119.879 121.223 -0.088 0.000 2.145 261 L HA 0.178 4.518 4.340 -0.000 0.000 0.201 261 L C 1.795 178.385 176.870 -0.468 0.000 1.075 261 L CA 1.087 55.733 54.840 -0.325 0.000 0.773 261 L CB -0.297 41.490 42.059 -0.452 0.000 0.936 261 L HN 0.309 nan 8.230 nan 0.000 0.451 262 Y N -0.561 119.777 120.300 0.063 0.000 2.481 262 Y HA 0.424 4.974 4.550 -0.000 0.000 0.247 262 Y C 1.296 177.213 175.900 0.029 0.000 1.151 262 Y CA 0.165 58.312 58.100 0.078 0.000 1.238 262 Y CB 0.476 38.955 38.460 0.032 0.000 1.179 262 Y HN 0.208 nan 8.280 nan 0.000 0.524 263 G N 0.792 109.668 108.800 0.128 0.000 2.681 263 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.220 263 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.220 263 G C -0.554 174.383 174.900 0.061 0.000 1.353 263 G CA -0.253 44.897 45.100 0.082 0.000 0.872 263 G HN 0.409 nan 8.290 nan 0.000 0.557 264 D N 0.000 120.423 120.400 0.039 0.000 6.856 264 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 264 D CA 0.000 54.014 54.000 0.024 0.000 0.868 264 D CB 0.000 40.802 40.800 0.004 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683