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 3ek6_1_F DATA FIRST_RESID 3 DATA SEQUENCE ELSYRRILLK LSGEALMGDG DYGIDPKVIN RLAHEVIEAQ QAGAQVALVI DATA SEQUENCE GGGNIFRGAG LAASGMDRVT GDHMGMLATV INALAMQDAL EKLGAKVRVM DATA SEQUENCE SAIKINDVCE DFIRRRAIRH LEKGRIAIFA AGTGNPFFTT DSGAALRAIE DATA SEQUENCE IGADLLLKAT KVDGVYDKDP KKHSDAVRYD SLTYDEVIMQ GLEVMDTAAF DATA SEQUENCE ALARDSDLPL RIFGMSEPGV LLRILHGAQI GTLVQGRS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.685 176.600 0.142 0.000 1.382 3 E CA 0.000 56.456 56.400 0.093 0.000 0.976 3 E CB 0.000 29.756 29.700 0.094 0.000 0.812 4 L N 2.054 123.308 121.223 0.052 0.000 2.292 4 L HA 0.319 4.659 4.340 0.000 0.000 0.284 4 L C 1.115 177.936 176.870 -0.080 0.000 1.065 4 L CA -0.049 54.785 54.840 -0.011 0.000 0.806 4 L CB 1.435 43.488 42.059 -0.010 0.000 1.175 4 L HN -0.010 nan 8.230 nan 0.000 0.431 5 S N 1.872 117.473 115.700 -0.165 0.000 2.489 5 S HA 0.067 4.537 4.470 0.000 0.000 0.228 5 S C -0.590 173.566 174.600 -0.740 0.000 0.995 5 S CA 0.673 58.610 58.200 -0.439 0.000 0.934 5 S CB -0.060 62.818 63.200 -0.536 0.000 0.771 5 S HN 0.394 nan 8.310 nan 0.000 0.522 6 Y N -0.372 119.907 120.300 -0.034 0.000 2.362 6 Y HA 0.484 5.034 4.550 0.000 0.000 0.326 6 Y C 0.539 176.424 175.900 -0.025 0.000 1.083 6 Y CA -1.131 56.951 58.100 -0.029 0.000 1.073 6 Y CB 1.048 39.484 38.460 -0.040 0.000 1.211 6 Y HN -0.320 nan 8.280 nan 0.000 0.433 7 R N 1.218 121.791 120.500 0.122 0.000 2.062 7 R HA 0.115 4.455 4.340 0.000 0.000 0.226 7 R C 0.218 176.563 176.300 0.076 0.000 1.125 7 R CA 0.853 56.997 56.100 0.074 0.000 0.966 7 R CB 0.109 30.442 30.300 0.054 0.000 0.861 7 R HN 0.663 nan 8.270 nan 0.000 0.433 8 R N 0.766 121.320 120.500 0.090 0.000 2.483 8 R HA 0.376 4.716 4.340 0.000 0.000 0.303 8 R C -1.009 175.328 176.300 0.062 0.000 0.987 8 R CA -0.404 55.739 56.100 0.073 0.000 0.881 8 R CB 0.771 31.115 30.300 0.074 0.000 1.177 8 R HN 0.171 nan 8.270 nan 0.000 0.451 9 I N 1.557 122.150 120.570 0.039 0.000 2.740 9 I HA 0.573 4.743 4.170 0.000 0.000 0.303 9 I C -1.612 174.524 176.117 0.031 0.000 1.044 9 I CA -1.307 59.992 61.300 -0.002 0.000 1.064 9 I CB 2.259 40.226 38.000 -0.054 0.000 1.249 9 I HN 0.595 nan 8.210 nan 0.000 0.433 10 L N 5.382 126.622 121.223 0.028 0.000 2.319 10 L HA 0.536 4.876 4.340 0.000 0.000 0.281 10 L C -1.389 175.515 176.870 0.056 0.000 1.005 10 L CA -0.843 54.042 54.840 0.074 0.000 0.828 10 L CB 1.629 43.755 42.059 0.111 0.000 1.227 10 L HN 0.701 nan 8.230 nan 0.000 0.415 11 L N 5.993 127.257 121.223 0.069 0.000 2.272 11 L HA 0.468 4.808 4.340 0.000 0.000 0.289 11 L C -0.634 176.300 176.870 0.106 0.000 1.032 11 L CA 0.090 54.986 54.840 0.093 0.000 0.810 11 L CB 0.840 42.958 42.059 0.098 0.000 1.205 11 L HN 0.498 nan 8.230 nan 0.000 0.422 12 K N 6.247 126.720 120.400 0.121 0.000 2.265 12 K HA 0.437 4.757 4.320 0.000 0.000 0.267 12 K C -1.731 174.922 176.600 0.089 0.000 0.994 12 K CA -0.588 55.761 56.287 0.102 0.000 0.860 12 K CB 0.961 33.521 32.500 0.099 0.000 1.099 12 K HN 0.549 nan 8.250 nan 0.000 0.448 13 L N 2.589 123.850 121.223 0.064 0.000 2.342 13 L HA 0.344 4.684 4.340 0.000 0.000 0.271 13 L C 0.747 177.638 176.870 0.036 0.000 1.008 13 L CA -0.596 54.266 54.840 0.036 0.000 0.818 13 L CB 1.384 43.459 42.059 0.027 0.000 1.296 13 L HN 0.777 nan 8.230 nan 0.000 0.427 14 S N 0.249 115.963 115.700 0.022 0.000 2.603 14 S HA 0.326 4.796 4.470 0.000 0.000 0.268 14 S C 1.216 175.832 174.600 0.027 0.000 1.317 14 S CA 0.095 58.312 58.200 0.027 0.000 1.012 14 S CB 1.408 64.619 63.200 0.018 0.000 0.926 14 S HN 0.811 nan 8.310 nan 0.000 0.539 15 G N 1.246 110.069 108.800 0.038 0.000 2.418 15 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 15 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 15 G C 1.350 176.266 174.900 0.027 0.000 1.158 15 G CA 0.718 45.843 45.100 0.041 0.000 0.771 15 G HN 0.893 nan 8.290 nan 0.000 0.545 16 E N 1.461 121.672 120.200 0.018 0.000 2.204 16 E HA -0.059 4.291 4.350 0.000 0.000 0.195 16 E C 2.556 179.150 176.600 -0.010 0.000 0.990 16 E CA 0.944 57.346 56.400 0.002 0.000 0.821 16 E CB -0.776 28.921 29.700 -0.005 0.000 0.750 16 E HN 0.363 nan 8.360 nan 0.000 0.477 17 A N 1.215 124.029 122.820 -0.010 0.000 2.093 17 A HA -0.158 4.162 4.320 0.000 0.000 0.222 17 A C 2.124 179.700 177.584 -0.014 0.000 1.162 17 A CA 1.219 53.245 52.037 -0.019 0.000 0.655 17 A CB -0.403 18.584 19.000 -0.020 0.000 0.805 17 A HN 0.182 nan 8.150 nan 0.000 0.461 18 L N -1.361 119.859 121.223 -0.004 0.000 2.307 18 L HA 0.101 4.441 4.340 0.000 0.000 0.211 18 L C 2.526 179.388 176.870 -0.013 0.000 1.099 18 L CA 1.183 56.022 54.840 -0.001 0.000 0.816 18 L CB -0.583 41.483 42.059 0.012 0.000 0.952 18 L HN 0.380 nan 8.230 nan 0.000 0.455 19 M N -1.281 118.305 119.600 -0.023 0.000 2.279 19 M HA 0.010 4.490 4.480 0.000 0.000 0.264 19 M C 1.662 177.919 176.300 -0.071 0.000 1.062 19 M CA 1.089 56.356 55.300 -0.054 0.000 1.099 19 M CB -0.722 31.838 32.600 -0.067 0.000 1.394 19 M HN 0.402 nan 8.290 nan 0.000 0.426 20 G N 1.108 109.876 108.800 -0.052 0.000 2.556 20 G HA2 -0.372 3.588 3.960 0.000 0.000 0.283 20 G HA3 -0.372 3.588 3.960 0.000 0.000 0.283 20 G C 0.409 175.269 174.900 -0.066 0.000 1.177 20 G CA 0.566 45.634 45.100 -0.052 0.000 0.978 20 G HN 0.408 nan 8.290 nan 0.000 0.554 21 D N 1.690 122.048 120.400 -0.069 0.000 2.277 21 D HA 0.230 4.870 4.640 0.000 0.000 0.208 21 D C 1.832 178.068 176.300 -0.107 0.000 0.962 21 D CA 1.575 55.531 54.000 -0.074 0.000 0.865 21 D CB -0.812 39.953 40.800 -0.059 0.000 0.939 21 D HN 0.742 nan 8.370 nan 0.000 0.510 22 G N 0.200 108.910 108.800 -0.150 0.000 2.611 22 G HA2 0.194 4.154 3.960 0.000 0.000 0.273 22 G HA3 0.194 4.154 3.960 0.000 0.000 0.273 22 G C 0.028 174.758 174.900 -0.283 0.000 1.305 22 G CA 0.162 45.105 45.100 -0.261 0.000 1.010 22 G HN 0.276 nan 8.290 nan 0.000 0.509 23 D N -2.970 117.148 120.400 -0.470 0.000 2.650 23 D HA 0.320 4.960 4.640 0.000 0.000 0.265 23 D C -0.503 175.698 176.300 -0.165 0.000 1.339 23 D CA -0.434 53.413 54.000 -0.256 0.000 0.816 23 D CB 0.050 40.797 40.800 -0.088 0.000 1.091 23 D HN 0.532 nan 8.370 nan 0.000 0.483 24 Y N -3.487 116.809 120.300 -0.008 0.000 2.732 24 Y HA 0.566 5.116 4.550 0.000 0.000 0.342 24 Y C 0.633 176.535 175.900 0.004 0.000 1.203 24 Y CA -1.244 56.854 58.100 -0.003 0.000 1.092 24 Y CB 0.456 38.914 38.460 -0.003 0.000 1.345 24 Y HN 0.242 nan 8.280 nan 0.000 0.458 25 G N 0.943 109.887 108.800 0.240 0.000 2.539 25 G HA2 -0.181 3.779 3.960 0.000 0.000 0.256 25 G HA3 -0.181 3.779 3.960 0.000 0.000 0.256 25 G C -1.253 173.689 174.900 0.070 0.000 1.233 25 G CA -0.076 45.126 45.100 0.169 0.000 0.936 25 G HN 1.033 nan 8.290 nan 0.000 0.571 26 I N 0.905 121.507 120.570 0.052 0.000 2.498 26 I HA 0.308 4.478 4.170 0.000 0.000 0.290 26 I C -0.813 175.306 176.117 0.003 0.000 1.032 26 I CA -0.637 60.675 61.300 0.021 0.000 1.073 26 I CB 2.006 40.022 38.000 0.027 0.000 1.251 26 I HN 0.542 nan 8.210 nan 0.000 0.426 27 D N 8.815 129.206 120.400 -0.015 0.000 2.339 27 D HA 0.179 4.819 4.640 0.000 0.000 0.241 27 D C -1.628 174.670 176.300 -0.003 0.000 1.183 27 D CA -2.017 51.971 54.000 -0.019 0.000 0.859 27 D CB 1.839 42.618 40.800 -0.035 0.000 1.067 27 D HN 0.214 nan 8.370 nan 0.000 0.484 28 P HA -0.170 nan 4.420 nan 0.000 0.216 28 P C 0.981 178.290 177.300 0.016 0.000 1.150 28 P CA 1.194 64.301 63.100 0.011 0.000 0.837 28 P CB 0.503 32.210 31.700 0.012 0.000 0.786 29 K N -0.270 120.137 120.400 0.011 0.000 2.026 29 K HA -0.057 4.263 4.320 0.000 0.000 0.208 29 K C 2.176 178.787 176.600 0.019 0.000 1.048 29 K CA 1.251 57.547 56.287 0.015 0.000 0.929 29 K CB -0.888 31.615 32.500 0.004 0.000 0.713 29 K HN 0.007 nan 8.250 nan 0.000 0.439 30 V N 1.553 121.472 119.914 0.008 0.000 2.427 30 V HA -0.204 3.916 4.120 0.000 0.000 0.248 30 V C 2.185 178.290 176.094 0.017 0.000 1.051 30 V CA 1.295 63.600 62.300 0.007 0.000 1.048 30 V CB -0.311 31.508 31.823 -0.007 0.000 0.666 30 V HN 0.263 nan 8.190 nan 0.000 0.456 31 I N 0.641 121.221 120.570 0.017 0.000 2.439 31 I HA -0.163 4.007 4.170 0.000 0.000 0.251 31 I C 2.059 178.194 176.117 0.030 0.000 1.139 31 I CA 1.633 62.944 61.300 0.019 0.000 1.438 31 I CB -0.381 37.627 38.000 0.013 0.000 1.085 31 I HN 0.316 nan 8.210 nan 0.000 0.427 32 N N 0.560 119.287 118.700 0.046 0.000 2.142 32 N HA -0.222 4.518 4.740 0.000 0.000 0.186 32 N C 2.180 177.786 175.510 0.160 0.000 1.023 32 N CA 1.401 54.502 53.050 0.084 0.000 0.852 32 N CB -0.222 38.326 38.487 0.101 0.000 0.998 32 N HN 0.249 nan 8.380 nan 0.000 0.424 33 R N 0.218 120.790 120.500 0.121 0.000 2.096 33 R HA -0.096 4.244 4.340 0.000 0.000 0.240 33 R C 2.021 178.390 176.300 0.115 0.000 1.139 33 R CA 1.296 57.466 56.100 0.117 0.000 0.952 33 R CB -0.352 29.980 30.300 0.054 0.000 0.854 33 R HN 0.282 nan 8.270 nan 0.000 0.436 34 L N 0.080 121.346 121.223 0.071 0.000 2.012 34 L HA -0.187 4.153 4.340 0.000 0.000 0.210 34 L C 2.742 179.640 176.870 0.047 0.000 1.073 34 L CA 1.457 56.330 54.840 0.055 0.000 0.748 34 L CB -0.831 41.248 42.059 0.033 0.000 0.891 34 L HN 0.375 nan 8.230 nan 0.000 0.431 35 A N -0.383 122.450 122.820 0.021 0.000 1.892 35 A HA -0.306 4.014 4.320 0.000 0.000 0.218 35 A C 1.963 179.514 177.584 -0.056 0.000 1.188 35 A CA 2.178 54.190 52.037 -0.041 0.000 0.631 35 A CB -1.005 17.937 19.000 -0.097 0.000 0.822 35 A HN 0.466 nan 8.150 nan 0.000 0.447 36 H N -0.599 118.478 119.070 0.012 0.000 2.290 36 H HA -0.096 4.460 4.556 0.000 0.000 0.298 36 H C 2.278 177.618 175.328 0.020 0.000 1.087 36 H CA 1.719 57.775 56.048 0.014 0.000 1.291 36 H CB 0.054 29.825 29.762 0.015 0.000 1.369 36 H HN 0.475 nan 8.280 nan 0.000 0.492 37 E N 0.204 120.495 120.200 0.151 0.000 2.070 37 E HA -0.164 4.186 4.350 0.000 0.000 0.197 37 E C 2.505 179.147 176.600 0.069 0.000 1.004 37 E CA 1.239 57.700 56.400 0.102 0.000 0.805 37 E CB -0.393 29.365 29.700 0.096 0.000 0.744 37 E HN 0.281 nan 8.360 nan 0.000 0.451 38 V N 1.858 121.802 119.914 0.049 0.000 2.287 38 V HA -0.251 3.869 4.120 0.000 0.000 0.248 38 V C 2.475 178.576 176.094 0.012 0.000 1.053 38 V CA 1.509 63.824 62.300 0.024 0.000 1.027 38 V CB -0.462 31.364 31.823 0.006 0.000 0.646 38 V HN 0.234 nan 8.190 nan 0.000 0.447 39 I N -0.244 120.326 120.570 0.001 0.000 2.286 39 I HA -0.237 3.933 4.170 0.000 0.000 0.248 39 I C 2.581 178.711 176.117 0.023 0.000 1.115 39 I CA 1.526 62.822 61.300 -0.007 0.000 1.392 39 I CB -0.397 37.575 38.000 -0.046 0.000 1.065 39 I HN 0.460 nan 8.210 nan 0.000 0.418 40 E N 0.974 121.203 120.200 0.048 0.000 2.051 40 E HA -0.219 4.131 4.350 0.000 0.000 0.192 40 E C 2.366 178.988 176.600 0.036 0.000 0.991 40 E CA 1.352 57.786 56.400 0.056 0.000 0.799 40 E CB -0.165 29.579 29.700 0.073 0.000 0.748 40 E HN 0.507 nan 8.360 nan 0.000 0.449 41 A N 1.599 124.434 122.820 0.025 0.000 1.865 41 A HA -0.256 4.064 4.320 0.000 0.000 0.217 41 A C 2.204 179.790 177.584 0.004 0.000 1.191 41 A CA 1.549 53.589 52.037 0.005 0.000 0.623 41 A CB -0.546 18.456 19.000 0.004 0.000 0.826 41 A HN 0.159 nan 8.150 nan 0.000 0.444 42 Q N -0.775 119.029 119.800 0.007 0.000 2.124 42 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 42 Q C 2.111 178.118 176.000 0.012 0.000 0.977 42 Q CA 2.123 57.929 55.803 0.006 0.000 0.850 42 Q CB -0.236 28.502 28.738 -0.001 0.000 0.901 42 Q HN 0.687 nan 8.270 nan 0.000 0.429 43 Q N -0.167 119.643 119.800 0.017 0.000 2.226 43 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 43 Q C 1.644 177.664 176.000 0.033 0.000 0.975 43 Q CA 1.593 57.411 55.803 0.025 0.000 0.866 43 Q CB -0.300 28.458 28.738 0.032 0.000 0.915 43 Q HN 0.449 nan 8.270 nan 0.000 0.440 44 A N -1.530 121.310 122.820 0.033 0.000 2.206 44 A HA 0.324 4.644 4.320 0.000 0.000 0.211 44 A C 1.482 179.086 177.584 0.033 0.000 1.158 44 A CA 1.031 53.094 52.037 0.043 0.000 0.761 44 A CB -0.283 18.731 19.000 0.023 0.000 0.801 44 A HN 0.512 nan 8.150 nan 0.000 0.473 45 G N -2.624 106.190 108.800 0.022 0.000 2.192 45 G HA2 0.182 4.142 3.960 0.000 0.000 0.193 45 G HA3 0.182 4.142 3.960 0.000 0.000 0.193 45 G C 0.326 175.236 174.900 0.017 0.000 0.999 45 G CA 0.004 45.117 45.100 0.022 0.000 0.659 45 G HN 1.461 nan 8.290 nan 0.000 0.503 46 A N 0.677 123.503 122.820 0.010 0.000 2.409 46 A HA 0.627 4.947 4.320 0.000 0.000 0.267 46 A C 0.568 178.164 177.584 0.020 0.000 1.127 46 A CA 0.129 52.174 52.037 0.015 0.000 0.795 46 A CB 0.197 19.199 19.000 0.004 0.000 1.061 46 A HN 0.475 nan 8.150 nan 0.000 0.502 47 Q N 1.710 121.528 119.800 0.030 0.000 2.307 47 Q HA 0.360 4.700 4.340 0.000 0.000 0.261 47 Q C -0.771 175.249 176.000 0.034 0.000 1.051 47 Q CA -0.176 55.647 55.803 0.034 0.000 0.911 47 Q CB 0.928 29.695 28.738 0.047 0.000 1.227 47 Q HN 0.502 nan 8.270 nan 0.000 0.418 48 V N 1.842 121.767 119.914 0.019 0.000 2.427 48 V HA 0.681 4.801 4.120 0.000 0.000 0.286 48 V C -0.069 176.025 176.094 0.001 0.000 1.034 48 V CA -0.723 61.584 62.300 0.012 0.000 0.893 48 V CB 1.408 33.231 31.823 -0.001 0.000 0.982 48 V HN 0.803 nan 8.190 nan 0.000 0.452 49 A N 5.882 128.716 122.820 0.023 0.000 2.355 49 A HA 0.983 5.303 4.320 0.000 0.000 0.324 49 A C -0.906 176.684 177.584 0.009 0.000 1.117 49 A CA -0.610 51.423 52.037 -0.007 0.000 0.785 49 A CB 1.145 20.241 19.000 0.160 0.000 1.254 49 A HN 0.803 nan 8.150 nan 0.000 0.453 50 L N 0.810 122.003 121.223 -0.051 0.000 2.354 50 L HA 0.857 5.197 4.340 0.000 0.000 0.264 50 L C -0.996 175.905 176.870 0.052 0.000 1.008 50 L CA -1.151 53.696 54.840 0.012 0.000 0.819 50 L CB 2.057 44.109 42.059 -0.010 0.000 1.339 50 L HN 0.354 nan 8.230 nan 0.000 0.420 51 V N 2.623 122.592 119.914 0.092 0.000 2.623 51 V HA 0.547 4.667 4.120 0.000 0.000 0.304 51 V C -0.499 175.639 176.094 0.074 0.000 1.054 51 V CA -0.227 62.139 62.300 0.109 0.000 0.882 51 V CB 2.327 34.230 31.823 0.135 0.000 1.002 51 V HN 0.550 nan 8.190 nan 0.000 0.424 52 I N 2.997 123.604 120.570 0.062 0.000 2.545 52 I HA 0.646 4.816 4.170 0.000 0.000 0.292 52 I C 0.917 177.067 176.117 0.055 0.000 1.040 52 I CA -0.463 60.868 61.300 0.051 0.000 1.068 52 I CB 2.185 40.208 38.000 0.039 0.000 1.251 52 I HN 0.719 nan 8.210 nan 0.000 0.424 53 G N 2.672 111.505 108.800 0.056 0.000 2.570 53 G HA2 0.401 4.361 3.960 0.000 0.000 0.276 53 G HA3 0.401 4.361 3.960 0.000 0.000 0.276 53 G C 0.699 175.641 174.900 0.070 0.000 1.346 53 G CA 0.044 45.182 45.100 0.063 0.000 1.034 53 G HN 0.837 nan 8.290 nan 0.000 0.512 54 G N -1.666 107.190 108.800 0.093 0.000 3.596 54 G HA2 0.364 4.324 3.960 0.000 0.000 0.274 54 G HA3 0.364 4.324 3.960 0.000 0.000 0.274 54 G C 1.184 176.181 174.900 0.161 0.000 1.007 54 G CA 0.994 46.164 45.100 0.117 0.000 0.825 54 G HN 0.924 nan 8.290 nan 0.000 0.508 55 G N 1.635 110.511 108.800 0.126 0.000 2.471 55 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 55 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 55 G C 1.448 176.387 174.900 0.066 0.000 1.125 55 G CA 1.067 46.225 45.100 0.098 0.000 0.775 55 G HN 0.660 nan 8.290 nan 0.000 0.548 56 N N -0.379 118.363 118.700 0.070 0.000 2.381 56 N HA 0.069 4.809 4.740 0.000 0.000 0.182 56 N C 1.840 177.412 175.510 0.104 0.000 1.025 56 N CA 0.707 53.799 53.050 0.069 0.000 0.888 56 N CB -0.120 38.399 38.487 0.053 0.000 0.965 56 N HN 0.407 nan 8.380 nan 0.000 0.438 57 I N -1.341 119.301 120.570 0.121 0.000 3.565 57 I HA 0.109 4.279 4.170 0.000 0.000 0.287 57 I C 0.051 176.273 176.117 0.175 0.000 1.193 57 I CA -0.228 61.153 61.300 0.135 0.000 1.402 57 I CB 0.313 38.385 38.000 0.121 0.000 1.284 57 I HN 0.049 nan 8.210 nan 0.000 0.454 58 F N 4.932 124.899 119.950 0.028 0.000 2.626 58 F HA 0.301 4.828 4.527 0.000 0.000 0.353 58 F C 0.606 176.418 175.800 0.019 0.000 1.230 58 F CA -0.448 57.563 58.000 0.018 0.000 1.298 58 F CB -0.268 38.741 39.000 0.014 0.000 1.670 58 F HN -0.093 nan 8.300 nan 0.000 0.633 59 R N 2.234 122.636 120.500 -0.162 0.000 3.084 59 R HA 0.741 5.081 4.340 0.000 0.000 0.234 59 R C 0.055 176.239 176.300 -0.193 0.000 1.433 59 R CA -0.497 55.490 56.100 -0.188 0.000 1.053 59 R CB 0.484 30.766 30.300 -0.029 0.000 1.449 59 R HN 0.611 nan 8.270 nan 0.000 0.505 60 G N -0.632 108.091 108.800 -0.128 0.000 2.787 60 G HA2 -0.142 3.818 3.960 0.000 0.000 0.685 60 G HA3 -0.142 3.818 3.960 0.000 0.000 0.685 60 G C 0.451 175.286 174.900 -0.107 0.000 1.437 60 G CA -0.044 45.003 45.100 -0.089 0.000 0.872 60 G HN 0.664 nan 8.290 nan 0.000 0.566 61 A N 0.136 122.915 122.820 -0.068 0.000 2.014 61 A HA 0.372 4.692 4.320 0.000 0.000 0.218 61 A C 2.700 180.257 177.584 -0.045 0.000 1.163 61 A CA 2.266 54.269 52.037 -0.058 0.000 0.652 61 A CB -0.603 18.375 19.000 -0.037 0.000 0.808 61 A HN 2.262 nan 8.150 nan 0.000 0.449 62 G N -0.316 108.461 108.800 -0.037 0.000 2.396 62 G HA2 -0.004 3.956 3.960 0.000 0.000 0.214 62 G HA3 -0.004 3.956 3.960 0.000 0.000 0.214 62 G C 1.531 176.436 174.900 0.007 0.000 1.166 62 G CA 0.881 45.973 45.100 -0.014 0.000 0.793 62 G HN 0.390 nan 8.290 nan 0.000 0.533 63 L N 0.377 121.597 121.223 -0.005 0.000 2.056 63 L HA 0.247 4.587 4.340 0.000 0.000 0.202 63 L C 2.154 179.047 176.870 0.038 0.000 1.086 63 L CA 0.768 55.653 54.840 0.076 0.000 0.758 63 L CB -0.254 41.865 42.059 0.100 0.000 0.912 63 L HN 0.213 nan 8.230 nan 0.000 0.446 64 A N 0.411 123.009 122.820 -0.371 0.000 3.078 64 A HA 0.567 4.887 4.320 0.000 0.000 0.279 64 A C 0.592 178.050 177.584 -0.211 0.000 1.594 64 A CA -0.068 51.610 52.037 -0.599 0.000 1.301 64 A CB -0.635 17.683 19.000 -1.137 0.000 1.162 64 A HN 0.304 nan 8.150 nan 0.000 0.585 65 A N 0.607 123.394 122.820 -0.055 0.000 2.523 65 A HA 0.575 4.895 4.320 0.000 0.000 0.251 65 A C 1.256 178.829 177.584 -0.017 0.000 1.706 65 A CA 0.778 52.799 52.037 -0.027 0.000 0.847 65 A CB 0.075 19.080 19.000 0.008 0.000 1.571 65 A HN 0.787 nan 8.150 nan 0.000 0.625 66 S N -2.909 112.790 115.700 -0.002 0.000 2.648 66 S HA 0.211 4.681 4.470 0.000 0.000 0.270 66 S C 1.033 175.641 174.600 0.012 0.000 1.034 66 S CA 0.286 58.488 58.200 0.004 0.000 1.376 66 S CB 0.552 63.748 63.200 -0.006 0.000 1.227 66 S HN 1.143 nan 8.310 nan 0.000 0.676 67 G N 2.473 111.280 108.800 0.013 0.000 3.434 67 G HA2 0.345 4.305 3.960 0.000 0.000 0.258 67 G HA3 0.345 4.305 3.960 0.000 0.000 0.258 67 G C 0.336 175.250 174.900 0.023 0.000 1.128 67 G CA -0.314 44.796 45.100 0.016 0.000 0.792 67 G HN 0.460 nan 8.290 nan 0.000 0.539 68 M N -1.282 118.336 119.600 0.029 0.000 2.371 68 M HA 0.576 5.056 4.480 0.000 0.000 0.301 68 M C -0.738 175.581 176.300 0.031 0.000 1.173 68 M CA -0.731 54.591 55.300 0.037 0.000 1.020 68 M CB 0.976 33.612 32.600 0.058 0.000 1.490 68 M HN -0.126 nan 8.290 nan 0.000 0.485 69 D N 0.277 120.692 120.400 0.025 0.000 2.390 69 D HA 0.099 4.739 4.640 0.000 0.000 0.249 69 D C 0.886 177.171 176.300 -0.026 0.000 1.144 69 D CA -0.016 53.990 54.000 0.010 0.000 0.880 69 D CB 1.033 41.839 40.800 0.010 0.000 1.182 69 D HN 0.693 nan 8.370 nan 0.000 0.451 70 R N 2.839 123.308 120.500 -0.051 0.000 2.090 70 R HA -0.050 4.290 4.340 0.000 0.000 0.228 70 R C 1.358 177.446 176.300 -0.355 0.000 1.110 70 R CA 1.254 57.257 56.100 -0.161 0.000 0.973 70 R CB -0.522 29.696 30.300 -0.137 0.000 0.869 70 R HN 0.451 nan 8.270 nan 0.000 0.440 71 V N 0.293 120.004 119.914 -0.339 0.000 2.358 71 V HA -0.224 3.896 4.120 0.000 0.000 0.246 71 V C 1.984 177.813 176.094 -0.442 0.000 1.047 71 V CA 2.335 64.356 62.300 -0.465 0.000 1.035 71 V CB -0.733 30.934 31.823 -0.260 0.000 0.658 71 V HN 0.455 nan 8.190 nan 0.000 0.452 72 T N 0.586 115.031 114.554 -0.183 0.000 2.652 72 T HA -0.167 4.184 4.350 0.000 0.000 0.267 72 T C 1.922 176.544 174.700 -0.129 0.000 1.039 72 T CA 1.761 63.820 62.100 -0.069 0.000 1.153 72 T CB -0.761 68.105 68.868 -0.003 0.000 0.863 72 T HN 0.617 nan 8.240 nan 0.000 0.428 73 G N 1.266 109.986 108.800 -0.133 0.000 2.422 73 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 73 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 73 G C 1.275 175.903 174.900 -0.453 0.000 1.146 73 G CA 0.867 45.866 45.100 -0.169 0.000 0.769 73 G HN 0.380 nan 8.290 nan 0.000 0.547 74 D N -0.077 120.118 120.400 -0.342 0.000 2.144 74 D HA -0.046 4.594 4.640 0.000 0.000 0.200 74 D C 2.218 178.353 176.300 -0.276 0.000 0.978 74 D CA 0.680 54.481 54.000 -0.332 0.000 0.833 74 D CB -0.272 40.297 40.800 -0.384 0.000 0.961 74 D HN 0.246 nan 8.370 nan 0.000 0.470 75 H N -0.160 118.768 119.070 -0.237 0.000 2.353 75 H HA 0.034 4.590 4.556 0.000 0.000 0.300 75 H C 2.180 177.359 175.328 -0.249 0.000 1.090 75 H CA 0.802 56.737 56.048 -0.188 0.000 1.327 75 H CB -0.299 29.386 29.762 -0.128 0.000 1.383 75 H HN 0.225 nan 8.280 nan 0.000 0.508 76 M N -0.624 118.819 119.600 -0.262 0.000 2.159 76 M HA -0.064 4.416 4.480 0.000 0.000 0.263 76 M C 2.577 178.554 176.300 -0.539 0.000 1.063 76 M CA 1.482 56.539 55.300 -0.404 0.000 1.110 76 M CB -0.327 31.967 32.600 -0.510 0.000 1.374 76 M HN 0.265 nan 8.290 nan 0.000 0.411 77 G N 0.094 108.424 108.800 -0.783 0.000 2.402 77 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 77 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 77 G C 1.549 176.363 174.900 -0.144 0.000 1.162 77 G CA 0.516 45.361 45.100 -0.425 0.000 0.777 77 G HN 0.313 nan 8.290 nan 0.000 0.539 78 M N -0.111 119.419 119.600 -0.117 0.000 2.080 78 M HA -0.044 4.436 4.480 0.000 0.000 0.260 78 M C 2.409 178.695 176.300 -0.024 0.000 1.068 78 M CA 1.006 56.286 55.300 -0.033 0.000 1.109 78 M CB -0.334 32.272 32.600 0.011 0.000 1.342 78 M HN 0.107 nan 8.290 nan 0.000 0.405 79 L N 0.060 121.257 121.223 -0.043 0.000 2.042 79 L HA -0.146 4.194 4.340 0.000 0.000 0.210 79 L C 2.813 179.680 176.870 -0.005 0.000 1.076 79 L CA 2.123 56.948 54.840 -0.025 0.000 0.749 79 L CB -2.027 40.011 42.059 -0.034 0.000 0.893 79 L HN 0.284 nan 8.230 nan 0.000 0.432 80 A N -0.272 122.545 122.820 -0.005 0.000 1.940 80 A HA -0.250 4.070 4.320 0.000 0.000 0.219 80 A C 2.395 180.003 177.584 0.040 0.000 1.176 80 A CA 2.459 54.518 52.037 0.037 0.000 0.631 80 A CB -0.982 18.066 19.000 0.080 0.000 0.814 80 A HN 0.561 nan 8.150 nan 0.000 0.446 81 T N -2.592 111.981 114.554 0.032 0.000 2.881 81 T HA -0.085 4.265 4.350 0.000 0.000 0.270 81 T C 1.640 176.360 174.700 0.034 0.000 1.068 81 T CA 1.529 63.653 62.100 0.038 0.000 1.131 81 T CB -0.680 68.212 68.868 0.040 0.000 0.871 81 T HN 0.105 nan 8.240 nan 0.000 0.479 82 V N 1.348 121.278 119.914 0.027 0.000 2.379 82 V HA -0.007 4.113 4.120 0.000 0.000 0.245 82 V C 2.680 178.786 176.094 0.021 0.000 1.044 82 V CA 1.320 63.635 62.300 0.025 0.000 1.036 82 V CB -0.674 31.161 31.823 0.019 0.000 0.664 82 V HN 0.469 nan 8.190 nan 0.000 0.453 83 I N 0.747 121.331 120.570 0.022 0.000 2.208 83 I HA -0.297 3.873 4.170 0.000 0.000 0.245 83 I C 2.264 178.396 176.117 0.025 0.000 1.097 83 I CA 2.094 63.408 61.300 0.024 0.000 1.363 83 I CB -0.591 37.427 38.000 0.030 0.000 1.051 83 I HN 0.411 nan 8.210 nan 0.000 0.413 84 N N 0.493 119.211 118.700 0.030 0.000 2.142 84 N HA -0.142 4.598 4.740 0.000 0.000 0.186 84 N C 1.990 177.511 175.510 0.017 0.000 1.023 84 N CA 1.092 54.159 53.050 0.028 0.000 0.852 84 N CB -0.175 38.333 38.487 0.036 0.000 0.998 84 N HN 0.333 nan 8.380 nan 0.000 0.424 85 A N 0.904 123.734 122.820 0.016 0.000 1.902 85 A HA -0.121 4.199 4.320 0.000 0.000 0.217 85 A C 1.974 179.555 177.584 -0.005 0.000 1.181 85 A CA 1.116 53.156 52.037 0.004 0.000 0.623 85 A CB -0.515 18.492 19.000 0.011 0.000 0.818 85 A HN 0.118 nan 8.150 nan 0.000 0.443 86 L N -0.553 120.671 121.223 0.002 0.000 2.056 86 L HA -0.079 4.261 4.340 0.000 0.000 0.207 86 L C 2.967 179.835 176.870 -0.004 0.000 1.078 86 L CA 1.829 56.667 54.840 -0.002 0.000 0.749 86 L CB -1.359 40.702 42.059 0.003 0.000 0.901 86 L HN 0.412 nan 8.230 nan 0.000 0.433 87 A N -1.252 121.570 122.820 0.003 0.000 1.877 87 A HA -0.272 4.048 4.320 0.000 0.000 0.216 87 A C 2.315 179.896 177.584 -0.005 0.000 1.186 87 A CA 2.064 54.103 52.037 0.003 0.000 0.620 87 A CB -0.579 18.428 19.000 0.012 0.000 0.822 87 A HN 0.372 nan 8.150 nan 0.000 0.443 88 M N -0.190 119.406 119.600 -0.007 0.000 2.149 88 M HA -0.197 4.283 4.480 0.000 0.000 0.261 88 M C 2.177 178.460 176.300 -0.028 0.000 1.064 88 M CA 2.227 57.518 55.300 -0.015 0.000 1.102 88 M CB -0.525 32.067 32.600 -0.014 0.000 1.369 88 M HN 0.616 nan 8.290 nan 0.000 0.408 89 Q N -0.178 119.604 119.800 -0.030 0.000 2.084 89 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 89 Q C 1.434 177.412 176.000 -0.037 0.000 0.978 89 Q CA 2.070 57.849 55.803 -0.040 0.000 0.844 89 Q CB -0.278 28.437 28.738 -0.038 0.000 0.898 89 Q HN 0.757 nan 8.270 nan 0.000 0.426 90 D N -0.286 120.098 120.400 -0.027 0.000 2.183 90 D HA -0.093 4.547 4.640 0.000 0.000 0.203 90 D C 1.656 177.938 176.300 -0.029 0.000 0.969 90 D CA 1.243 55.228 54.000 -0.025 0.000 0.842 90 D CB -0.392 40.398 40.800 -0.015 0.000 0.957 90 D HN 0.311 nan 8.370 nan 0.000 0.484 91 A N 0.753 123.555 122.820 -0.030 0.000 1.902 91 A HA -0.031 4.289 4.320 0.000 0.000 0.217 91 A C 2.477 180.022 177.584 -0.065 0.000 1.181 91 A CA 1.253 53.267 52.037 -0.039 0.000 0.623 91 A CB -0.927 18.055 19.000 -0.030 0.000 0.818 91 A HN 0.287 nan 8.150 nan 0.000 0.443 92 L N -0.781 120.403 121.223 -0.064 0.000 2.056 92 L HA -0.172 4.168 4.340 0.000 0.000 0.207 92 L C 2.514 179.341 176.870 -0.072 0.000 1.078 92 L CA 1.570 56.363 54.840 -0.078 0.000 0.749 92 L CB -0.444 41.574 42.059 -0.068 0.000 0.901 92 L HN 0.434 nan 8.230 nan 0.000 0.433 93 E N -0.035 120.131 120.200 -0.057 0.000 2.208 93 E HA -0.168 4.182 4.350 0.000 0.000 0.193 93 E C 1.766 178.341 176.600 -0.043 0.000 0.988 93 E CA 0.629 57.000 56.400 -0.048 0.000 0.828 93 E CB 0.103 29.778 29.700 -0.041 0.000 0.763 93 E HN 0.405 nan 8.360 nan 0.000 0.478 94 K N 0.149 120.522 120.400 -0.045 0.000 2.525 94 K HA -0.032 4.288 4.320 0.000 0.000 0.192 94 K C 0.455 177.028 176.600 -0.046 0.000 1.029 94 K CA 0.359 56.624 56.287 -0.036 0.000 1.029 94 K CB 0.365 32.848 32.500 -0.028 0.000 0.814 94 K HN 0.014 nan 8.250 nan 0.000 0.503 95 L N -0.694 120.487 121.223 -0.070 0.000 3.122 95 L HA 0.251 4.591 4.340 0.000 0.000 0.274 95 L C 0.871 177.704 176.870 -0.062 0.000 1.222 95 L CA 0.273 55.060 54.840 -0.088 0.000 1.028 95 L CB 0.786 42.729 42.059 -0.193 0.000 1.386 95 L HN 0.278 nan 8.230 nan 0.000 0.578 96 G N -0.489 108.284 108.800 -0.045 0.000 2.159 96 G HA2 -0.200 3.760 3.960 0.000 0.000 0.256 96 G HA3 -0.200 3.760 3.960 0.000 0.000 0.256 96 G C 0.509 175.389 174.900 -0.035 0.000 0.977 96 G CA 0.142 45.223 45.100 -0.032 0.000 0.652 96 G HN 0.641 nan 8.290 nan 0.000 0.531 97 A N 0.046 122.838 122.820 -0.047 0.000 2.354 97 A HA 0.675 4.995 4.320 0.000 0.000 0.269 97 A C 0.516 178.070 177.584 -0.049 0.000 1.109 97 A CA -0.106 51.903 52.037 -0.046 0.000 0.800 97 A CB 0.520 19.487 19.000 -0.056 0.000 1.045 97 A HN 0.327 nan 8.150 nan 0.000 0.489 98 K N 1.057 121.428 120.400 -0.048 0.000 2.258 98 K HA 0.442 4.762 4.320 0.000 0.000 0.284 98 K C -0.372 176.177 176.600 -0.085 0.000 1.051 98 K CA -0.194 56.056 56.287 -0.062 0.000 0.923 98 K CB 1.035 33.502 32.500 -0.054 0.000 1.046 98 K HN 0.629 nan 8.250 nan 0.000 0.474 99 V N 0.554 120.405 119.914 -0.105 0.000 3.001 99 V HA 0.693 4.813 4.120 0.000 0.000 0.314 99 V C -0.940 175.047 176.094 -0.179 0.000 1.099 99 V CA -1.123 61.100 62.300 -0.128 0.000 0.989 99 V CB 2.259 34.021 31.823 -0.100 0.000 1.040 99 V HN 0.608 nan 8.190 nan 0.000 0.434 100 R N 1.788 122.160 120.500 -0.212 0.000 2.515 100 R HA 0.613 4.953 4.340 0.000 0.000 0.291 100 R C -1.490 174.720 176.300 -0.150 0.000 1.046 100 R CA -0.577 55.382 56.100 -0.235 0.000 0.914 100 R CB 1.862 31.858 30.300 -0.506 0.000 1.191 100 R HN 0.736 nan 8.270 nan 0.000 0.435 101 V N 5.150 125.015 119.914 -0.081 0.000 2.432 101 V HA 0.466 4.586 4.120 0.000 0.000 0.275 101 V C 0.413 176.536 176.094 0.048 0.000 1.043 101 V CA -0.152 62.126 62.300 -0.037 0.000 0.925 101 V CB 1.178 32.991 31.823 -0.017 0.000 0.985 101 V HN 0.582 nan 8.190 nan 0.000 0.466 102 M N 4.034 123.706 119.600 0.120 0.000 2.259 102 M HA 0.413 4.893 4.480 0.000 0.000 0.304 102 M C -0.387 176.103 176.300 0.317 0.000 1.019 102 M CA -0.082 55.389 55.300 0.284 0.000 0.922 102 M CB 2.169 35.075 32.600 0.511 0.000 1.600 102 M HN 0.554 nan 8.290 nan 0.000 0.433 103 S N 0.926 116.764 115.700 0.229 0.000 2.509 103 S HA 0.663 5.133 4.470 0.000 0.000 0.297 103 S C 0.814 175.507 174.600 0.155 0.000 1.118 103 S CA -0.284 58.011 58.200 0.158 0.000 1.074 103 S CB 1.633 64.891 63.200 0.097 0.000 1.038 103 S HN 0.783 nan 8.310 nan 0.000 0.498 104 A N 3.945 126.811 122.820 0.077 0.000 2.066 104 A HA 0.216 4.536 4.320 0.000 0.000 0.218 104 A C 0.843 178.453 177.584 0.043 0.000 1.157 104 A CA 0.648 52.703 52.037 0.030 0.000 0.670 104 A CB -0.657 18.308 19.000 -0.058 0.000 0.804 104 A HN 0.849 nan 8.150 nan 0.000 0.453 105 I N -3.102 117.493 120.570 0.041 0.000 2.474 105 I HA 0.448 4.618 4.170 0.000 0.000 0.294 105 I C -0.904 175.232 176.117 0.032 0.000 1.005 105 I CA -1.114 60.201 61.300 0.026 0.000 1.113 105 I CB 1.726 39.726 38.000 0.001 0.000 1.289 105 I HN -0.114 nan 8.210 nan 0.000 0.436 106 K N 7.029 127.445 120.400 0.025 0.000 2.402 106 K HA 0.436 4.756 4.320 0.000 0.000 0.285 106 K C -0.753 175.853 176.600 0.011 0.000 1.054 106 K CA 0.218 56.520 56.287 0.025 0.000 1.001 106 K CB 0.496 33.007 32.500 0.019 0.000 0.946 106 K HN 0.598 nan 8.250 nan 0.000 0.473 107 I N 2.717 123.297 120.570 0.017 0.000 2.623 107 I HA 0.094 4.264 4.170 0.000 0.000 0.275 107 I C -0.637 175.487 176.117 0.012 0.000 1.108 107 I CA -0.966 60.339 61.300 0.008 0.000 1.120 107 I CB 0.928 38.932 38.000 0.006 0.000 1.249 107 I HN 0.522 nan 8.210 nan 0.000 0.500 108 N N 3.402 122.107 118.700 0.009 0.000 2.294 108 N HA -0.086 4.654 4.740 0.000 0.000 0.248 108 N C 0.874 176.389 175.510 0.008 0.000 1.242 108 N CA 1.212 54.267 53.050 0.009 0.000 0.848 108 N CB 0.225 38.715 38.487 0.006 0.000 1.084 108 N HN 0.583 nan 8.380 nan 0.000 0.457 109 D N -0.208 120.198 120.400 0.009 0.000 2.946 109 D HA -0.194 4.446 4.640 0.000 0.000 0.202 109 D C 0.649 176.953 176.300 0.006 0.000 1.068 109 D CA 1.402 55.405 54.000 0.007 0.000 1.011 109 D CB -0.997 39.805 40.800 0.004 0.000 1.105 109 D HN 0.294 nan 8.370 nan 0.000 0.425 110 V N -1.770 118.149 119.914 0.009 0.000 3.212 110 V HA 0.372 4.492 4.120 0.000 0.000 0.244 110 V C 0.934 177.035 176.094 0.012 0.000 1.151 110 V CA 1.542 63.847 62.300 0.008 0.000 1.119 110 V CB 0.586 32.413 31.823 0.007 0.000 0.838 110 V HN 0.886 nan 8.190 nan 0.000 0.470 111 C N -1.361 117.951 119.300 0.021 0.000 3.231 111 C HA 0.588 5.048 4.460 0.000 0.000 0.343 111 C C -0.470 174.548 174.990 0.046 0.000 1.349 111 C CA -0.946 58.090 59.018 0.030 0.000 1.209 111 C CB 0.772 28.533 27.740 0.034 0.000 1.475 111 C HN 0.559 nan 8.230 nan 0.000 0.460 112 E N 1.225 121.463 120.200 0.064 0.000 2.390 112 E HA 0.296 4.646 4.350 0.000 0.000 0.261 112 E C -0.341 176.324 176.600 0.108 0.000 1.076 112 E CA -0.082 56.368 56.400 0.083 0.000 0.905 112 E CB 0.536 30.304 29.700 0.113 0.000 0.984 112 E HN 0.572 nan 8.360 nan 0.000 0.427 113 D N 1.329 121.784 120.400 0.092 0.000 2.341 113 D HA 0.022 4.662 4.640 0.000 0.000 0.245 113 D C -0.440 175.953 176.300 0.154 0.000 1.106 113 D CA -0.002 54.066 54.000 0.113 0.000 0.905 113 D CB 0.433 41.272 40.800 0.066 0.000 1.202 113 D HN 0.239 nan 8.370 nan 0.000 0.426 114 F N 2.028 122.021 119.950 0.071 0.000 2.506 114 F HA 0.293 4.820 4.527 0.000 0.000 0.371 114 F C -0.354 175.466 175.800 0.033 0.000 1.078 114 F CA -0.120 57.929 58.000 0.083 0.000 1.195 114 F CB 0.110 39.138 39.000 0.047 0.000 1.099 114 F HN 0.148 nan 8.300 nan 0.000 0.548 115 I N 7.975 128.094 120.570 -0.752 0.000 2.478 115 I HA 0.276 4.447 4.170 0.000 0.000 0.287 115 I C 0.902 176.454 176.117 -0.942 0.000 1.042 115 I CA -0.763 60.140 61.300 -0.661 0.000 1.067 115 I CB 1.896 39.717 38.000 -0.299 0.000 1.233 115 I HN 0.668 nan 8.210 nan 0.000 0.431 116 R N 5.869 125.860 120.500 -0.849 0.000 2.080 116 R HA -0.129 4.211 4.340 0.000 0.000 0.236 116 R C 1.728 177.857 176.300 -0.286 0.000 1.137 116 R CA 1.886 57.653 56.100 -0.556 0.000 0.943 116 R CB 0.019 30.232 30.300 -0.144 0.000 0.846 116 R HN 0.594 nan 8.270 nan 0.000 0.431 117 R N -0.043 120.327 120.500 -0.217 0.000 2.105 117 R HA -0.148 4.192 4.340 0.000 0.000 0.239 117 R C 2.620 178.813 176.300 -0.178 0.000 1.135 117 R CA 1.789 57.801 56.100 -0.148 0.000 0.967 117 R CB -0.479 29.750 30.300 -0.118 0.000 0.861 117 R HN 0.296 nan 8.270 nan 0.000 0.442 118 R N 0.868 121.218 120.500 -0.249 0.000 2.075 118 R HA -0.083 4.257 4.340 0.000 0.000 0.232 118 R C 2.280 178.351 176.300 -0.382 0.000 1.126 118 R CA 1.358 57.257 56.100 -0.336 0.000 0.963 118 R CB -0.242 29.863 30.300 -0.326 0.000 0.858 118 R HN 0.244 nan 8.270 nan 0.000 0.435 119 A N 1.251 123.945 122.820 -0.210 0.000 1.883 119 A HA -0.191 4.129 4.320 0.000 0.000 0.217 119 A C 2.153 179.797 177.584 0.100 0.000 1.186 119 A CA 1.705 53.784 52.037 0.069 0.000 0.624 119 A CB -0.621 18.526 19.000 0.246 0.000 0.822 119 A HN 0.372 nan 8.150 nan 0.000 0.444 120 I N -1.067 119.524 120.570 0.035 0.000 2.163 120 I HA -0.275 3.895 4.170 0.000 0.000 0.243 120 I C 2.704 178.831 176.117 0.017 0.000 1.085 120 I CA 1.780 63.107 61.300 0.045 0.000 1.347 120 I CB -0.363 37.647 38.000 0.017 0.000 1.044 120 I HN 0.372 nan 8.210 nan 0.000 0.408 121 R N 0.295 120.761 120.500 -0.056 0.000 2.139 121 R HA -0.220 4.120 4.340 0.000 0.000 0.243 121 R C 2.225 178.526 176.300 0.002 0.000 1.145 121 R CA 1.841 57.902 56.100 -0.064 0.000 0.976 121 R CB -0.362 29.852 30.300 -0.143 0.000 0.866 121 R HN 0.517 nan 8.270 nan 0.000 0.449 122 H N -0.647 118.431 119.070 0.012 0.000 2.326 122 H HA -0.100 4.456 4.556 0.000 0.000 0.301 122 H C 1.945 177.280 175.328 0.012 0.000 1.081 122 H CA 1.030 57.083 56.048 0.009 0.000 1.334 122 H CB 0.212 29.979 29.762 0.009 0.000 1.385 122 H HN 0.088 nan 8.280 nan 0.000 0.504 123 L N 1.224 122.544 121.223 0.162 0.000 2.042 123 L HA -0.188 4.152 4.340 0.000 0.000 0.210 123 L C 2.049 178.961 176.870 0.070 0.000 1.076 123 L CA 1.732 56.631 54.840 0.099 0.000 0.749 123 L CB -1.041 41.078 42.059 0.100 0.000 0.893 123 L HN 0.537 nan 8.230 nan 0.000 0.432 124 E N -1.156 119.083 120.200 0.064 0.000 2.516 124 E HA -0.126 4.224 4.350 0.000 0.000 0.199 124 E C 1.175 177.801 176.600 0.042 0.000 1.069 124 E CA 0.315 56.742 56.400 0.045 0.000 0.876 124 E CB -0.069 29.651 29.700 0.033 0.000 0.843 124 E HN 0.323 nan 8.360 nan 0.000 0.530 125 K N 0.119 120.552 120.400 0.055 0.000 2.367 125 K HA 0.115 4.435 4.320 0.000 0.000 0.194 125 K C 1.156 177.774 176.600 0.030 0.000 1.027 125 K CA 0.661 56.975 56.287 0.045 0.000 1.075 125 K CB 1.124 33.662 32.500 0.065 0.000 0.845 125 K HN 0.334 nan 8.250 nan 0.000 0.529 126 G N 2.190 111.008 108.800 0.030 0.000 2.141 126 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 126 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 126 G C -0.193 174.707 174.900 0.000 0.000 0.984 126 G CA -0.243 44.866 45.100 0.015 0.000 0.660 126 G HN 0.254 nan 8.290 nan 0.000 0.525 127 R N 0.533 121.033 120.500 -0.000 0.000 2.441 127 R HA 0.595 4.936 4.340 0.000 0.000 0.284 127 R C 1.243 177.517 176.300 -0.043 0.000 1.070 127 R CA -0.248 55.828 56.100 -0.041 0.000 1.047 127 R CB 0.980 31.228 30.300 -0.086 0.000 1.016 127 R HN 0.570 nan 8.270 nan 0.000 0.477 128 I N -0.251 120.277 120.570 -0.070 0.000 2.395 128 I HA 0.490 4.660 4.170 0.000 0.000 0.289 128 I C -0.394 175.640 176.117 -0.139 0.000 1.023 128 I CA -0.439 60.813 61.300 -0.080 0.000 1.350 128 I CB 1.523 39.482 38.000 -0.067 0.000 1.409 128 I HN 0.551 nan 8.210 nan 0.000 0.507 129 A N 8.029 130.741 122.820 -0.181 0.000 2.290 129 A HA 0.766 5.086 4.320 0.000 0.000 0.310 129 A C -0.436 176.829 177.584 -0.531 0.000 1.202 129 A CA -0.657 51.166 52.037 -0.356 0.000 0.837 129 A CB 0.637 19.405 19.000 -0.386 0.000 1.139 129 A HN 0.804 nan 8.150 nan 0.000 0.509 130 I N 2.344 122.610 120.570 -0.506 0.000 2.418 130 I HA 0.391 4.561 4.170 0.000 0.000 0.287 130 I C -1.314 174.576 176.117 -0.377 0.000 1.008 130 I CA -0.262 60.812 61.300 -0.377 0.000 1.104 130 I CB 1.540 39.443 38.000 -0.163 0.000 1.264 130 I HN 0.489 nan 8.210 nan 0.000 0.438 131 F N 4.639 124.612 119.950 0.038 0.000 2.443 131 F HA 0.785 5.312 4.527 0.000 0.000 0.335 131 F C 0.492 176.293 175.800 0.002 0.000 1.104 131 F CA -0.657 57.356 58.000 0.021 0.000 1.013 131 F CB 1.744 40.724 39.000 -0.033 0.000 1.136 131 F HN 0.418 nan 8.300 nan 0.000 0.470 132 A N 1.634 124.570 122.820 0.194 0.000 2.430 132 A HA 0.815 5.135 4.320 0.000 0.000 0.300 132 A C 0.277 177.902 177.584 0.068 0.000 1.124 132 A CA -0.350 51.748 52.037 0.102 0.000 0.766 132 A CB 1.181 20.225 19.000 0.072 0.000 1.328 132 A HN 1.837 nan 8.150 nan 0.000 0.424 133 A N -0.637 122.207 122.820 0.041 0.000 3.021 133 A HA 0.245 4.565 4.320 0.000 0.000 0.257 133 A C 2.176 179.759 177.584 -0.002 0.000 1.277 133 A CA 1.773 53.822 52.037 0.020 0.000 1.012 133 A CB -2.085 16.929 19.000 0.023 0.000 1.147 133 A HN 3.201 nan 8.150 nan 0.000 0.861 134 G N -1.954 106.841 108.800 -0.008 0.000 2.629 134 G HA2 -0.337 3.623 3.960 0.000 0.000 0.313 134 G HA3 -0.337 3.623 3.960 0.000 0.000 0.313 134 G C 1.213 176.041 174.900 -0.120 0.000 1.217 134 G CA 1.500 46.574 45.100 -0.042 0.000 0.994 134 G HN 1.582 nan 8.290 nan 0.000 0.549 135 T N 1.478 115.962 114.554 -0.117 0.000 3.043 135 T HA 0.361 4.711 4.350 0.000 0.000 0.263 135 T C 2.155 176.757 174.700 -0.163 0.000 1.094 135 T CA 2.157 64.133 62.100 -0.206 0.000 1.127 135 T CB -0.465 68.215 68.868 -0.313 0.000 0.905 135 T HN 2.369 nan 8.240 nan 0.000 0.490 136 G N 1.476 110.230 108.800 -0.077 0.000 2.195 136 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 136 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 136 G C 0.016 174.927 174.900 0.019 0.000 0.984 136 G CA -0.293 44.792 45.100 -0.024 0.000 0.633 136 G HN 0.475 nan 8.290 nan 0.000 0.525 137 N N 1.265 119.965 118.700 -0.001 0.000 2.319 137 N HA 0.568 5.308 4.740 0.000 0.000 0.305 137 N C -2.691 172.920 175.510 0.168 0.000 1.103 137 N CA -1.159 51.943 53.050 0.087 0.000 0.815 137 N CB 2.693 41.197 38.487 0.029 0.000 1.288 137 N HN 0.112 nan 8.380 nan 0.000 0.493 138 P HA 0.266 nan 4.420 nan 0.000 0.274 138 P C -0.320 177.077 177.300 0.161 0.000 1.246 138 P CA -0.028 63.009 63.100 -0.104 0.000 0.795 138 P CB 0.555 31.987 31.700 -0.447 0.000 1.006 139 F N -4.076 115.887 119.950 0.023 0.000 2.746 139 F HA -0.197 4.330 4.527 0.000 0.000 0.315 139 F C -0.025 175.598 175.800 -0.296 0.000 0.666 139 F CA 0.655 58.578 58.000 -0.128 0.000 1.381 139 F CB -2.643 36.237 39.000 -0.200 0.000 1.739 139 F HN 0.104 nan 8.300 nan 0.000 0.322 140 F N -0.560 119.440 119.950 0.083 0.000 2.532 140 F HA 0.580 5.107 4.527 0.000 0.000 0.321 140 F C 0.829 176.644 175.800 0.026 0.000 1.089 140 F CA -0.994 57.041 58.000 0.059 0.000 0.926 140 F CB 1.723 40.748 39.000 0.042 0.000 1.168 140 F HN -0.296 nan 8.300 nan 0.000 0.459 141 T N 0.631 115.307 114.554 0.203 0.000 2.849 141 T HA 0.115 4.465 4.350 0.000 0.000 0.284 141 T C 1.264 176.034 174.700 0.117 0.000 1.004 141 T CA -0.125 62.050 62.100 0.125 0.000 1.021 141 T CB 1.314 70.243 68.868 0.102 0.000 1.013 141 T HN 0.738 nan 8.240 nan 0.000 0.527 142 T N 2.182 116.788 114.554 0.086 0.000 2.746 142 T HA -0.115 4.235 4.350 0.000 0.000 0.267 142 T C 1.491 176.235 174.700 0.073 0.000 1.039 142 T CA 1.274 63.417 62.100 0.072 0.000 1.142 142 T CB -0.292 68.616 68.868 0.068 0.000 0.866 142 T HN 0.573 nan 8.240 nan 0.000 0.444 143 D N 1.040 121.491 120.400 0.084 0.000 2.123 143 D HA -0.066 4.574 4.640 0.000 0.000 0.196 143 D C 2.430 178.785 176.300 0.091 0.000 0.992 143 D CA 1.036 55.092 54.000 0.092 0.000 0.833 143 D CB -0.392 40.472 40.800 0.107 0.000 0.954 143 D HN 0.270 nan 8.370 nan 0.000 0.455 144 S N 0.176 115.943 115.700 0.111 0.000 2.359 144 S HA -0.119 4.351 4.470 0.000 0.000 0.224 144 S C 2.112 176.730 174.600 0.030 0.000 1.035 144 S CA 1.314 59.582 58.200 0.113 0.000 1.018 144 S CB -0.643 62.696 63.200 0.233 0.000 0.876 144 S HN 0.431 nan 8.310 nan 0.000 0.448 145 G N 1.361 110.169 108.800 0.013 0.000 2.446 145 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 145 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 145 G C 1.589 176.438 174.900 -0.084 0.000 1.168 145 G CA 1.005 46.064 45.100 -0.069 0.000 0.771 145 G HN 0.586 nan 8.290 nan 0.000 0.551 146 A N 1.220 124.034 122.820 -0.010 0.000 1.883 146 A HA 0.211 4.531 4.320 0.000 0.000 0.217 146 A C 2.849 180.428 177.584 -0.007 0.000 1.186 146 A CA 2.493 54.538 52.037 0.013 0.000 0.624 146 A CB -0.915 18.122 19.000 0.061 0.000 0.822 146 A HN 0.859 nan 8.150 nan 0.000 0.444 147 A N -0.427 122.397 122.820 0.007 0.000 1.877 147 A HA -0.079 4.241 4.320 0.000 0.000 0.216 147 A C 2.222 179.777 177.584 -0.048 0.000 1.186 147 A CA 1.541 53.579 52.037 0.002 0.000 0.620 147 A CB -0.624 18.394 19.000 0.030 0.000 0.822 147 A HN 0.547 nan 8.150 nan 0.000 0.443 148 L N -1.040 120.131 121.223 -0.087 0.000 2.046 148 L HA -0.166 4.174 4.340 0.000 0.000 0.208 148 L C 2.669 179.418 176.870 -0.202 0.000 1.077 148 L CA 1.549 56.305 54.840 -0.140 0.000 0.747 148 L CB -0.433 41.515 42.059 -0.186 0.000 0.896 148 L HN 0.345 nan 8.230 nan 0.000 0.432 149 R N 0.000 120.323 120.500 -0.294 0.000 2.075 149 R HA -0.080 4.260 4.340 0.000 0.000 0.232 149 R C 2.203 178.400 176.300 -0.173 0.000 1.126 149 R CA 1.288 57.129 56.100 -0.432 0.000 0.963 149 R CB -0.861 28.997 30.300 -0.737 0.000 0.858 149 R HN 0.446 nan 8.270 nan 0.000 0.435 150 A N 1.350 124.130 122.820 -0.068 0.000 1.908 150 A HA -0.143 4.177 4.320 0.000 0.000 0.218 150 A C 2.300 179.886 177.584 0.004 0.000 1.181 150 A CA 1.341 53.383 52.037 0.008 0.000 0.627 150 A CB -0.511 18.501 19.000 0.020 0.000 0.818 150 A HN 0.201 nan 8.150 nan 0.000 0.445 151 I N -0.768 119.788 120.570 -0.023 0.000 2.252 151 I HA -0.224 3.946 4.170 0.000 0.000 0.245 151 I C 2.459 178.573 176.117 -0.004 0.000 1.102 151 I CA 1.484 62.774 61.300 -0.016 0.000 1.385 151 I CB -0.488 37.491 38.000 -0.035 0.000 1.064 151 I HN 0.389 nan 8.210 nan 0.000 0.414 152 E N 1.103 121.295 120.200 -0.014 0.000 2.118 152 E HA -0.215 4.135 4.350 0.000 0.000 0.195 152 E C 2.065 178.708 176.600 0.072 0.000 0.992 152 E CA 1.557 57.979 56.400 0.037 0.000 0.804 152 E CB -0.162 29.588 29.700 0.084 0.000 0.741 152 E HN 0.651 nan 8.360 nan 0.000 0.458 153 I N -3.208 117.410 120.570 0.080 0.000 3.684 153 I HA 0.275 4.445 4.170 0.000 0.000 0.304 153 I C 1.046 177.211 176.117 0.079 0.000 1.278 153 I CA 0.508 61.875 61.300 0.112 0.000 1.272 153 I CB -0.138 37.974 38.000 0.187 0.000 1.029 153 I HN 0.095 nan 8.210 nan 0.000 0.458 154 G N 2.131 110.964 108.800 0.055 0.000 2.246 154 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 154 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 154 G C 0.392 175.325 174.900 0.055 0.000 1.055 154 G CA 0.178 45.305 45.100 0.046 0.000 0.851 154 G HN 0.967 nan 8.290 nan 0.000 0.500 155 A N -0.457 122.399 122.820 0.060 0.000 2.445 155 A HA 0.519 4.839 4.320 0.000 0.000 0.242 155 A C 1.260 178.878 177.584 0.057 0.000 1.075 155 A CA 0.650 52.724 52.037 0.061 0.000 0.777 155 A CB 0.380 19.416 19.000 0.059 0.000 1.013 155 A HN 0.312 nan 8.150 nan 0.000 0.493 156 D N 0.063 120.508 120.400 0.075 0.000 2.333 156 D HA 0.110 4.750 4.640 0.000 0.000 0.208 156 D C 0.023 176.359 176.300 0.061 0.000 0.984 156 D CA 0.869 54.943 54.000 0.124 0.000 0.873 156 D CB 0.296 41.238 40.800 0.237 0.000 0.935 156 D HN 0.338 nan 8.370 nan 0.000 0.521 157 L N 1.222 122.405 121.223 -0.067 0.000 2.543 157 L HA 0.329 4.669 4.340 0.000 0.000 0.265 157 L C -1.626 175.162 176.870 -0.137 0.000 0.945 157 L CA -0.547 54.150 54.840 -0.238 0.000 0.869 157 L CB 2.919 44.562 42.059 -0.694 0.000 1.294 157 L HN -0.147 nan 8.230 nan 0.000 0.405 158 L N 5.143 126.315 121.223 -0.085 0.000 2.257 158 L HA 0.481 4.821 4.340 0.000 0.000 0.290 158 L C -1.216 175.627 176.870 -0.045 0.000 1.044 158 L CA -0.605 54.217 54.840 -0.029 0.000 0.810 158 L CB 1.111 43.187 42.059 0.027 0.000 1.193 158 L HN 0.528 nan 8.230 nan 0.000 0.425 159 L N 5.682 126.885 121.223 -0.032 0.000 2.307 159 L HA 0.453 4.793 4.340 0.000 0.000 0.282 159 L C -0.165 176.822 176.870 0.195 0.000 1.051 159 L CA -0.011 54.840 54.840 0.018 0.000 0.804 159 L CB 1.278 43.283 42.059 -0.090 0.000 1.197 159 L HN 0.465 nan 8.230 nan 0.000 0.431 160 K N 2.560 123.138 120.400 0.296 0.000 2.559 160 K HA 0.743 5.063 4.320 0.000 0.000 0.249 160 K C -0.941 175.793 176.600 0.223 0.000 0.958 160 K CA -0.471 55.957 56.287 0.236 0.000 0.901 160 K CB 1.258 33.853 32.500 0.158 0.000 1.124 160 K HN 0.727 nan 8.250 nan 0.000 0.437 161 A N 2.987 125.839 122.820 0.053 0.000 2.366 161 A HA 0.501 4.821 4.320 0.000 0.000 0.272 161 A C -0.080 177.403 177.584 -0.168 0.000 1.135 161 A CA -0.104 51.725 52.037 -0.345 0.000 0.804 161 A CB 0.392 19.147 19.000 -0.410 0.000 1.064 161 A HN 0.827 nan 8.150 nan 0.000 0.499 162 T N -0.512 113.929 114.554 -0.188 0.000 2.812 162 T HA 0.458 4.808 4.350 0.000 0.000 0.294 162 T C 0.677 175.322 174.700 -0.091 0.000 1.159 162 T CA -0.884 61.164 62.100 -0.086 0.000 1.008 162 T CB 1.112 69.968 68.868 -0.021 0.000 1.289 162 T HN 0.409 nan 8.240 nan 0.000 0.514 163 K N -0.256 120.110 120.400 -0.056 0.000 2.032 163 K HA 0.038 4.358 4.320 0.000 0.000 0.209 163 K C 1.041 177.612 176.600 -0.048 0.000 1.048 163 K CA 0.865 57.118 56.287 -0.056 0.000 0.927 163 K CB -0.356 32.115 32.500 -0.049 0.000 0.712 163 K HN 0.420 nan 8.250 nan 0.000 0.441 164 V N 2.623 122.524 119.914 -0.022 0.000 2.509 164 V HA 0.022 4.142 4.120 0.000 0.000 0.284 164 V C 0.046 176.211 176.094 0.117 0.000 1.047 164 V CA -0.379 61.929 62.300 0.014 0.000 0.952 164 V CB 1.476 33.279 31.823 -0.033 0.000 0.988 164 V HN 0.152 nan 8.190 nan 0.000 0.469 165 D N 4.509 125.019 120.400 0.183 0.000 2.977 165 D HA 0.391 5.031 4.640 0.000 0.000 0.241 165 D C 0.341 176.786 176.300 0.241 0.000 1.206 165 D CA 1.341 55.451 54.000 0.184 0.000 0.902 165 D CB -0.514 40.385 40.800 0.166 0.000 1.131 165 D HN 0.948 nan 8.370 nan 0.000 0.447 166 G N -1.424 107.533 108.800 0.262 0.000 2.350 166 G HA2 0.063 4.023 3.960 0.000 0.000 0.282 166 G HA3 0.063 4.023 3.960 0.000 0.000 0.282 166 G C -1.514 173.496 174.900 0.184 0.000 1.314 166 G CA -0.507 44.677 45.100 0.140 0.000 0.915 166 G HN 0.040 nan 8.290 nan 0.000 0.499 167 V N 0.871 120.824 119.914 0.066 0.000 2.398 167 V HA 0.659 4.779 4.120 0.000 0.000 0.286 167 V C -0.800 175.377 176.094 0.139 0.000 1.026 167 V CA -0.530 61.868 62.300 0.164 0.000 0.868 167 V CB 0.854 32.739 31.823 0.104 0.000 0.982 167 V HN 0.587 nan 8.190 nan 0.000 0.443 168 Y N 2.206 122.613 120.300 0.178 0.000 2.487 168 Y HA 0.350 4.900 4.550 0.000 0.000 0.337 168 Y C 1.274 177.298 175.900 0.207 0.000 1.076 168 Y CA -1.284 56.901 58.100 0.141 0.000 1.115 168 Y CB 1.192 39.692 38.460 0.067 0.000 1.235 168 Y HN 0.770 nan 8.280 nan 0.000 0.468 169 D N -0.383 120.158 120.400 0.235 0.000 2.310 169 D HA -0.034 4.606 4.640 0.000 0.000 0.212 169 D C 0.079 176.483 176.300 0.172 0.000 0.965 169 D CA 1.026 55.158 54.000 0.221 0.000 0.879 169 D CB 0.564 41.371 40.800 0.012 0.000 0.921 169 D HN 0.424 nan 8.370 nan 0.000 0.510 170 K N -0.969 119.549 120.400 0.196 0.000 2.658 170 K HA 0.095 4.415 4.320 0.000 0.000 0.293 170 K C -1.829 174.881 176.600 0.182 0.000 1.026 170 K CA -0.766 55.613 56.287 0.152 0.000 0.871 170 K CB 1.548 34.093 32.500 0.075 0.000 1.524 170 K HN -0.246 nan 8.250 nan 0.000 0.400 171 D N 3.005 123.559 120.400 0.257 0.000 2.389 171 D HA 0.046 4.686 4.640 0.000 0.000 0.263 171 D C -1.641 174.638 176.300 -0.036 0.000 1.255 171 D CA -1.481 52.583 54.000 0.108 0.000 0.914 171 D CB 1.152 42.012 40.800 0.101 0.000 1.116 171 D HN 0.160 nan 8.370 nan 0.000 0.502 172 P HA 0.020 nan 4.420 nan 0.000 0.245 172 P C 0.481 177.647 177.300 -0.223 0.000 1.206 172 P CA 0.452 63.388 63.100 -0.273 0.000 0.781 172 P CB 0.435 31.757 31.700 -0.630 0.000 0.994 173 K N -0.247 120.013 120.400 -0.234 0.000 2.361 173 K HA 0.142 4.462 4.320 0.000 0.000 0.194 173 K C 1.731 178.187 176.600 -0.240 0.000 1.032 173 K CA 0.564 56.732 56.287 -0.198 0.000 1.048 173 K CB 0.369 32.768 32.500 -0.168 0.000 0.842 173 K HN 0.041 nan 8.250 nan 0.000 0.526 174 K N -0.468 119.691 120.400 -0.401 0.000 2.464 174 K HA 0.133 4.453 4.320 0.000 0.000 0.206 174 K C -0.428 175.707 176.600 -0.775 0.000 1.186 174 K CA 0.138 56.043 56.287 -0.637 0.000 0.990 174 K CB 0.992 32.969 32.500 -0.872 0.000 1.003 174 K HN 0.101 nan 8.250 nan 0.000 0.562 175 H N -0.026 119.018 119.070 -0.042 0.000 2.808 175 H HA 0.114 4.670 4.556 0.000 0.000 0.268 175 H C -0.669 174.644 175.328 -0.026 0.000 1.306 175 H CA -0.709 55.323 56.048 -0.027 0.000 1.565 175 H CB 0.846 30.599 29.762 -0.016 0.000 1.632 175 H HN -0.037 nan 8.280 nan 0.000 0.525 176 S N 1.312 117.034 115.700 0.037 0.000 2.559 176 S HA -0.044 4.426 4.470 0.000 0.000 0.282 176 S C 1.037 175.669 174.600 0.054 0.000 1.336 176 S CA 1.633 59.851 58.200 0.029 0.000 1.037 176 S CB 0.481 63.687 63.200 0.011 0.000 0.853 176 S HN 0.931 nan 8.310 nan 0.000 0.523 177 D N 0.275 120.703 120.400 0.047 0.000 2.075 177 D HA -0.171 4.469 4.640 0.000 0.000 0.168 177 D C 0.061 176.393 176.300 0.053 0.000 1.113 177 D CA 1.201 55.226 54.000 0.042 0.000 1.082 177 D CB -1.788 39.033 40.800 0.036 0.000 1.171 177 D HN 1.044 nan 8.370 nan 0.000 0.531 178 A N 0.399 123.270 122.820 0.086 0.000 2.520 178 A HA 0.461 4.781 4.320 0.000 0.000 0.245 178 A C 0.685 178.366 177.584 0.162 0.000 1.072 178 A CA 0.428 52.540 52.037 0.124 0.000 0.761 178 A CB 0.323 19.421 19.000 0.163 0.000 1.004 178 A HN 0.958 nan 8.150 nan 0.000 0.499 179 V N 1.186 121.137 119.914 0.060 0.000 2.732 179 V HA 0.752 4.872 4.120 0.000 0.000 0.310 179 V C 0.138 176.072 176.094 -0.267 0.000 1.053 179 V CA -1.160 61.104 62.300 -0.059 0.000 0.957 179 V CB 1.485 33.220 31.823 -0.147 0.000 1.018 179 V HN 0.986 nan 8.190 nan 0.000 0.452 180 R N 2.567 122.814 120.500 -0.421 0.000 2.297 180 R HA 0.415 4.755 4.340 0.000 0.000 0.308 180 R C -1.179 174.880 176.300 -0.401 0.000 1.029 180 R CA -0.555 55.142 56.100 -0.671 0.000 0.929 180 R CB 0.642 30.497 30.300 -0.741 0.000 1.046 180 R HN 0.834 nan 8.270 nan 0.000 0.461 181 Y N 2.984 123.154 120.300 -0.217 0.000 2.511 181 Y HA -0.076 4.474 4.550 0.000 0.000 0.332 181 Y C 1.236 177.074 175.900 -0.104 0.000 1.177 181 Y CA 0.176 58.206 58.100 -0.117 0.000 1.422 181 Y CB 0.737 39.148 38.460 -0.082 0.000 1.271 181 Y HN 0.675 nan 8.280 nan 0.000 0.550 182 D N 0.506 120.950 120.400 0.074 0.000 2.213 182 D HA -0.002 4.639 4.640 0.000 0.000 0.205 182 D C -0.183 176.148 176.300 0.051 0.000 0.961 182 D CA 1.003 55.026 54.000 0.039 0.000 0.853 182 D CB 0.430 41.243 40.800 0.022 0.000 0.967 182 D HN 0.355 nan 8.370 nan 0.000 0.496 183 S N -0.382 115.363 115.700 0.074 0.000 2.626 183 S HA 0.456 4.926 4.470 0.000 0.000 0.275 183 S C -0.969 173.637 174.600 0.011 0.000 1.175 183 S CA -0.620 57.599 58.200 0.033 0.000 0.982 183 S CB 1.356 64.572 63.200 0.027 0.000 1.093 183 S HN -0.021 nan 8.310 nan 0.000 0.472 184 L N 2.508 123.701 121.223 -0.051 0.000 2.354 184 L HA 0.666 5.006 4.340 0.000 0.000 0.264 184 L C 0.679 177.490 176.870 -0.098 0.000 1.008 184 L CA -0.885 53.896 54.840 -0.099 0.000 0.819 184 L CB 2.385 44.329 42.059 -0.192 0.000 1.339 184 L HN 0.708 nan 8.230 nan 0.000 0.420 185 T N -3.011 111.505 114.554 -0.063 0.000 2.816 185 T HA 0.219 4.569 4.350 0.000 0.000 0.282 185 T C 1.010 175.691 174.700 -0.032 0.000 0.993 185 T CA -0.069 62.008 62.100 -0.039 0.000 0.994 185 T CB 0.553 69.438 68.868 0.028 0.000 1.025 185 T HN 0.394 nan 8.240 nan 0.000 0.529 186 Y N 0.271 120.591 120.300 0.033 0.000 2.224 186 Y HA -0.101 4.449 4.550 0.000 0.000 0.289 186 Y C 2.608 178.594 175.900 0.144 0.000 1.146 186 Y CA 1.738 59.878 58.100 0.066 0.000 1.182 186 Y CB -0.142 38.241 38.460 -0.129 0.000 0.983 186 Y HN 0.674 nan 8.280 nan 0.000 0.524 187 D N -0.386 120.141 120.400 0.212 0.000 2.183 187 D HA -0.129 4.511 4.640 0.000 0.000 0.203 187 D C 1.850 178.203 176.300 0.087 0.000 0.969 187 D CA 0.942 55.027 54.000 0.141 0.000 0.842 187 D CB -0.109 40.747 40.800 0.093 0.000 0.957 187 D HN 0.364 nan 8.370 nan 0.000 0.484 188 E N 0.808 121.037 120.200 0.048 0.000 2.033 188 E HA -0.166 4.184 4.350 0.000 0.000 0.199 188 E C 2.249 178.826 176.600 -0.039 0.000 1.011 188 E CA 0.938 57.328 56.400 -0.016 0.000 0.815 188 E CB -0.169 29.493 29.700 -0.063 0.000 0.755 188 E HN -0.017 nan 8.360 nan 0.000 0.451 189 V N 0.760 120.665 119.914 -0.015 0.000 2.252 189 V HA -0.318 3.802 4.120 0.000 0.000 0.249 189 V C 2.317 178.395 176.094 -0.028 0.000 1.056 189 V CA 2.175 64.446 62.300 -0.048 0.000 1.022 189 V CB -0.593 31.248 31.823 0.031 0.000 0.641 189 V HN 0.324 nan 8.190 nan 0.000 0.445 190 I N -1.031 119.592 120.570 0.088 0.000 2.264 190 I HA -0.309 3.861 4.170 0.000 0.000 0.248 190 I C 2.551 178.683 176.117 0.026 0.000 1.111 190 I CA 1.796 63.142 61.300 0.077 0.000 1.382 190 I CB -0.325 37.769 38.000 0.156 0.000 1.060 190 I HN 0.290 nan 8.210 nan 0.000 0.418 191 M N -0.597 119.016 119.600 0.022 0.000 2.193 191 M HA -0.174 4.306 4.480 0.000 0.000 0.265 191 M C 2.080 178.376 176.300 -0.008 0.000 1.071 191 M CA 1.523 56.828 55.300 0.009 0.000 1.140 191 M CB -0.303 32.305 32.600 0.013 0.000 1.369 191 M HN 0.162 nan 8.290 nan 0.000 0.423 192 Q N -0.114 119.668 119.800 -0.030 0.000 2.515 192 Q HA 0.055 4.395 4.340 0.000 0.000 0.212 192 Q C 0.876 176.858 176.000 -0.031 0.000 0.970 192 Q CA 0.618 56.401 55.803 -0.034 0.000 0.941 192 Q CB -0.166 28.524 28.738 -0.078 0.000 0.998 192 Q HN 0.703 nan 8.270 nan 0.000 0.518 193 G N 0.577 109.354 108.800 -0.038 0.000 2.258 193 G HA2 -0.294 3.666 3.960 0.000 0.000 0.274 193 G HA3 -0.294 3.666 3.960 0.000 0.000 0.274 193 G C -0.224 174.642 174.900 -0.057 0.000 1.021 193 G CA 0.046 45.121 45.100 -0.041 0.000 0.798 193 G HN 0.300 nan 8.290 nan 0.000 0.507 194 L N -0.114 121.056 121.223 -0.089 0.000 2.367 194 L HA 0.353 4.693 4.340 0.000 0.000 0.275 194 L C 0.722 177.505 176.870 -0.145 0.000 1.129 194 L CA -0.303 54.481 54.840 -0.094 0.000 0.839 194 L CB 0.762 42.745 42.059 -0.125 0.000 1.133 194 L HN 0.222 nan 8.230 nan 0.000 0.453 195 E N 2.200 122.341 120.200 -0.097 0.000 2.152 195 E HA 0.190 4.540 4.350 0.000 0.000 0.285 195 E C 0.031 176.558 176.600 -0.122 0.000 1.043 195 E CA -0.272 56.058 56.400 -0.116 0.000 0.839 195 E CB 1.742 31.409 29.700 -0.055 0.000 1.069 195 E HN 0.399 nan 8.360 nan 0.000 0.399 196 V N 3.406 123.194 119.914 -0.211 0.000 3.054 196 V HA 0.229 4.349 4.120 0.000 0.000 0.227 196 V C 0.291 176.356 176.094 -0.049 0.000 1.252 196 V CA 0.413 62.629 62.300 -0.141 0.000 1.279 196 V CB 0.304 31.996 31.823 -0.219 0.000 1.118 196 V HN 0.588 nan 8.190 nan 0.000 0.504 197 M N 0.634 120.190 119.600 -0.073 0.000 2.631 197 M HA 0.400 4.880 4.480 0.000 0.000 0.288 197 M C -1.351 174.958 176.300 0.014 0.000 1.260 197 M CA -0.805 54.526 55.300 0.052 0.000 0.842 197 M CB 2.002 34.726 32.600 0.207 0.000 1.743 197 M HN 0.373 nan 8.290 nan 0.000 0.461 198 D N 0.396 120.827 120.400 0.053 0.000 2.390 198 D HA -0.006 4.634 4.640 0.000 0.000 0.236 198 D C 0.347 176.700 176.300 0.088 0.000 1.189 198 D CA 0.101 54.127 54.000 0.044 0.000 0.887 198 D CB 0.623 41.450 40.800 0.045 0.000 1.198 198 D HN 0.609 nan 8.370 nan 0.000 0.444 199 T N 1.529 116.122 114.554 0.064 0.000 2.607 199 T HA -0.197 4.153 4.350 0.000 0.000 0.267 199 T C 1.994 176.777 174.700 0.137 0.000 1.049 199 T CA 2.400 64.561 62.100 0.101 0.000 1.162 199 T CB -0.652 68.248 68.868 0.053 0.000 0.863 199 T HN 0.678 nan 8.240 nan 0.000 0.424 200 A N 1.698 124.571 122.820 0.088 0.000 1.892 200 A HA 0.001 4.321 4.320 0.000 0.000 0.218 200 A C 2.700 180.366 177.584 0.137 0.000 1.188 200 A CA 2.349 54.444 52.037 0.096 0.000 0.631 200 A CB -1.335 17.702 19.000 0.061 0.000 0.822 200 A HN 0.568 nan 8.150 nan 0.000 0.447 201 A N -1.723 121.191 122.820 0.158 0.000 1.902 201 A HA -0.045 4.275 4.320 0.000 0.000 0.217 201 A C 2.065 179.770 177.584 0.201 0.000 1.181 201 A CA 1.697 53.835 52.037 0.168 0.000 0.623 201 A CB -0.688 18.412 19.000 0.166 0.000 0.818 201 A HN 0.597 nan 8.150 nan 0.000 0.443 202 F N 0.708 120.702 119.950 0.072 0.000 2.146 202 F HA -0.007 4.520 4.527 0.000 0.000 0.298 202 F C 2.589 178.410 175.800 0.034 0.000 1.096 202 F CA 0.813 58.873 58.000 0.100 0.000 1.275 202 F CB -0.479 38.587 39.000 0.111 0.000 1.008 202 F HN 0.251 nan 8.300 nan 0.000 0.480 203 A N 0.359 123.241 122.820 0.104 0.000 1.908 203 A HA -0.177 4.143 4.320 0.000 0.000 0.218 203 A C 2.382 179.893 177.584 -0.122 0.000 1.181 203 A CA 1.700 53.716 52.037 -0.035 0.000 0.627 203 A CB -1.197 17.821 19.000 0.030 0.000 0.818 203 A HN 0.484 nan 8.150 nan 0.000 0.445 204 L N -0.799 120.394 121.223 -0.051 0.000 1.989 204 L HA -0.241 4.099 4.340 0.000 0.000 0.211 204 L C 3.064 179.847 176.870 -0.146 0.000 1.071 204 L CA 1.611 56.412 54.840 -0.065 0.000 0.749 204 L CB -0.574 41.483 42.059 -0.003 0.000 0.890 204 L HN 0.462 nan 8.230 nan 0.000 0.431 205 A N 0.040 122.765 122.820 -0.158 0.000 1.908 205 A HA -0.299 4.021 4.320 0.000 0.000 0.218 205 A C 2.326 179.574 177.584 -0.559 0.000 1.181 205 A CA 2.067 53.979 52.037 -0.209 0.000 0.627 205 A CB -0.675 18.303 19.000 -0.036 0.000 0.818 205 A HN 0.525 nan 8.150 nan 0.000 0.445 206 R N -0.271 119.639 120.500 -0.983 0.000 2.081 206 R HA -0.176 4.164 4.340 0.000 0.000 0.235 206 R C 1.188 177.077 176.300 -0.685 0.000 1.131 206 R CA 1.987 57.202 56.100 -1.475 0.000 0.960 206 R CB -0.462 29.124 30.300 -1.191 0.000 0.856 206 R HN 0.380 nan 8.270 nan 0.000 0.436 207 D N -0.221 119.937 120.400 -0.403 0.000 2.263 207 D HA -0.060 4.580 4.640 0.000 0.000 0.208 207 D C 1.073 177.265 176.300 -0.181 0.000 0.971 207 D CA 1.099 54.960 54.000 -0.232 0.000 0.867 207 D CB 0.112 40.821 40.800 -0.151 0.000 0.929 207 D HN 0.145 nan 8.370 nan 0.000 0.492 208 S N -0.182 115.403 115.700 -0.193 0.000 2.554 208 S HA -0.003 4.467 4.470 0.000 0.000 0.226 208 S C -0.199 174.339 174.600 -0.104 0.000 0.980 208 S CA -0.319 57.810 58.200 -0.119 0.000 0.939 208 S CB 0.356 63.507 63.200 -0.081 0.000 0.832 208 S HN 0.051 nan 8.310 nan 0.000 0.486 209 D N 1.652 121.947 120.400 -0.176 0.000 2.686 209 D HA -0.179 4.461 4.640 0.000 0.000 0.235 209 D C -0.360 175.971 176.300 0.051 0.000 1.160 209 D CA 0.265 54.227 54.000 -0.064 0.000 0.645 209 D CB -1.306 39.492 40.800 -0.004 0.000 1.039 209 D HN 0.387 nan 8.370 nan 0.000 0.423 210 L N 0.576 121.822 121.223 0.038 0.000 2.433 210 L HA 0.218 4.558 4.340 0.000 0.000 0.275 210 L C -1.747 175.225 176.870 0.171 0.000 1.128 210 L CA -1.222 53.671 54.840 0.088 0.000 0.875 210 L CB 0.554 42.647 42.059 0.056 0.000 1.171 210 L HN -0.059 nan 8.230 nan 0.000 0.463 211 P HA 0.081 nan 4.420 nan 0.000 0.267 211 P C -0.971 176.335 177.300 0.010 0.000 1.205 211 P CA -0.219 62.917 63.100 0.061 0.000 0.765 211 P CB 0.662 32.401 31.700 0.066 0.000 0.828 212 L N 4.696 125.906 121.223 -0.022 0.000 2.349 212 L HA 0.400 4.740 4.340 0.000 0.000 0.278 212 L C 0.372 177.221 176.870 -0.034 0.000 0.996 212 L CA -0.134 54.698 54.840 -0.013 0.000 0.825 212 L CB 1.226 43.291 42.059 0.010 0.000 1.243 212 L HN 0.227 nan 8.230 nan 0.000 0.412 213 R N 4.170 124.642 120.500 -0.048 0.000 2.246 213 R HA 0.523 4.863 4.340 0.000 0.000 0.332 213 R C -1.034 175.332 176.300 0.110 0.000 0.974 213 R CA -0.859 55.217 56.100 -0.041 0.000 0.837 213 R CB 1.108 31.283 30.300 -0.207 0.000 1.145 213 R HN 0.404 nan 8.270 nan 0.000 0.467 214 I N 5.925 126.587 120.570 0.152 0.000 2.315 214 I HA 0.335 4.505 4.170 0.000 0.000 0.291 214 I C -0.073 176.245 176.117 0.334 0.000 1.006 214 I CA -0.052 61.389 61.300 0.234 0.000 1.265 214 I CB 0.395 38.480 38.000 0.142 0.000 1.387 214 I HN 0.437 nan 8.210 nan 0.000 0.475 215 F N 3.276 123.249 119.950 0.038 0.000 2.745 215 F HA 0.931 5.458 4.527 0.000 0.000 0.316 215 F C -0.174 175.656 175.800 0.050 0.000 1.155 215 F CA -1.132 56.894 58.000 0.044 0.000 0.937 215 F CB 1.209 40.226 39.000 0.028 0.000 1.361 215 F HN 0.457 nan 8.300 nan 0.000 0.472 216 G N 0.898 109.547 108.800 -0.252 0.000 2.420 216 G HA2 0.548 4.508 3.960 0.000 0.000 0.331 216 G HA3 0.548 4.508 3.960 0.000 0.000 0.331 216 G C -0.882 173.777 174.900 -0.402 0.000 1.168 216 G CA -1.102 43.773 45.100 -0.376 0.000 0.936 216 G HN 0.733 nan 8.290 nan 0.000 0.479 217 M N 2.434 121.807 119.600 -0.377 0.000 2.989 217 M HA 0.146 4.626 4.480 0.000 0.000 0.307 217 M C 1.870 178.138 176.300 -0.055 0.000 1.224 217 M CA -0.312 54.891 55.300 -0.162 0.000 0.984 217 M CB 0.813 33.326 32.600 -0.145 0.000 1.264 217 M HN 0.544 nan 8.290 nan 0.000 0.525 218 S N 1.642 117.318 115.700 -0.039 0.000 2.348 218 S HA -0.095 4.375 4.470 0.000 0.000 0.221 218 S C 0.608 175.213 174.600 0.007 0.000 1.033 218 S CA 1.460 59.650 58.200 -0.017 0.000 1.010 218 S CB 0.200 63.394 63.200 -0.010 0.000 0.891 218 S HN 0.669 nan 8.310 nan 0.000 0.442 219 E N 1.793 122.010 120.200 0.028 0.000 2.202 219 E HA 0.512 4.862 4.350 0.000 0.000 0.272 219 E C -2.638 173.992 176.600 0.050 0.000 0.951 219 E CA -2.802 53.618 56.400 0.034 0.000 0.813 219 E CB 0.059 29.779 29.700 0.034 0.000 1.151 219 E HN 0.111 nan 8.360 nan 0.000 0.398 220 P HA 0.115 nan 4.420 nan 0.000 0.269 220 P C 0.630 177.965 177.300 0.059 0.000 1.209 220 P CA 0.694 63.822 63.100 0.047 0.000 0.776 220 P CB 0.699 32.415 31.700 0.027 0.000 0.876 221 G N 0.979 109.821 108.800 0.070 0.000 2.199 221 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 221 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 221 G C 0.838 175.791 174.900 0.088 0.000 0.982 221 G CA 0.342 45.487 45.100 0.075 0.000 0.632 221 G HN 0.450 nan 8.290 nan 0.000 0.529 222 V N -0.734 119.246 119.914 0.110 0.000 2.250 222 V HA -0.245 3.875 4.120 0.000 0.000 0.250 222 V C 2.612 178.763 176.094 0.094 0.000 1.060 222 V CA 2.167 64.551 62.300 0.140 0.000 1.030 222 V CB -1.023 30.953 31.823 0.256 0.000 0.643 222 V HN 0.363 nan 8.190 nan 0.000 0.445 223 L N -0.563 120.719 121.223 0.099 0.000 1.990 223 L HA -0.169 4.171 4.340 0.000 0.000 0.213 223 L C 2.679 179.542 176.870 -0.013 0.000 1.072 223 L CA 2.457 57.315 54.840 0.029 0.000 0.755 223 L CB -0.745 41.349 42.059 0.059 0.000 0.889 223 L HN 0.387 nan 8.230 nan 0.000 0.432 224 L N -0.842 120.390 121.223 0.015 0.000 2.042 224 L HA -0.267 4.073 4.340 0.000 0.000 0.210 224 L C 2.813 179.682 176.870 -0.001 0.000 1.076 224 L CA 1.275 56.107 54.840 -0.013 0.000 0.749 224 L CB -0.377 41.728 42.059 0.077 0.000 0.893 224 L HN 0.278 nan 8.230 nan 0.000 0.432 225 R N -0.028 120.517 120.500 0.074 0.000 2.083 225 R HA -0.181 4.159 4.340 0.000 0.000 0.237 225 R C 2.245 178.582 176.300 0.062 0.000 1.137 225 R CA 1.562 57.724 56.100 0.104 0.000 0.951 225 R CB -0.508 29.845 30.300 0.088 0.000 0.851 225 R HN 0.289 nan 8.270 nan 0.000 0.434 226 I N 1.022 121.599 120.570 0.010 0.000 2.248 226 I HA -0.313 3.857 4.170 0.000 0.000 0.248 226 I C 2.094 178.253 176.117 0.069 0.000 1.107 226 I CA 1.375 62.678 61.300 0.005 0.000 1.373 226 I CB -0.243 37.678 38.000 -0.131 0.000 1.055 226 I HN 0.176 nan 8.210 nan 0.000 0.418 227 L N -0.616 120.588 121.223 -0.031 0.000 2.201 227 L HA -0.179 4.161 4.340 0.000 0.000 0.212 227 L C 2.333 179.100 176.870 -0.171 0.000 1.105 227 L CA 0.906 55.699 54.840 -0.078 0.000 0.775 227 L CB -0.823 41.098 42.059 -0.229 0.000 0.913 227 L HN 0.382 nan 8.230 nan 0.000 0.440 228 H N -0.378 118.711 119.070 0.032 0.000 2.544 228 H HA 0.165 4.721 4.556 0.000 0.000 0.269 228 H C 1.638 176.956 175.328 -0.017 0.000 0.970 228 H CA 0.983 57.032 56.048 0.002 0.000 1.219 228 H CB 0.815 30.582 29.762 0.007 0.000 1.421 228 H HN 0.414 nan 8.280 nan 0.000 0.555 229 G N -0.168 108.684 108.800 0.087 0.000 2.276 229 G HA2 -0.072 3.888 3.960 0.000 0.000 0.177 229 G HA3 -0.072 3.888 3.960 0.000 0.000 0.177 229 G C 0.290 175.221 174.900 0.052 0.000 1.017 229 G CA -0.105 45.017 45.100 0.036 0.000 0.750 229 G HN 0.579 nan 8.290 nan 0.000 0.506 230 A N 0.406 123.266 122.820 0.067 0.000 2.462 230 A HA 0.571 4.891 4.320 0.000 0.000 0.243 230 A C 0.756 178.369 177.584 0.050 0.000 1.076 230 A CA 0.301 52.371 52.037 0.055 0.000 0.773 230 A CB 0.347 19.383 19.000 0.060 0.000 1.010 230 A HN 0.213 nan 8.150 nan 0.000 0.493 231 Q N 1.900 121.725 119.800 0.042 0.000 3.026 231 Q HA 0.224 4.564 4.340 0.000 0.000 0.258 231 Q C -0.623 175.401 176.000 0.040 0.000 1.388 231 Q CA 0.451 56.276 55.803 0.038 0.000 1.000 231 Q CB -0.254 28.502 28.738 0.030 0.000 1.634 231 Q HN 0.636 nan 8.270 nan 0.000 0.571 232 I N 0.251 120.847 120.570 0.043 0.000 2.365 232 I HA 0.351 4.521 4.170 0.000 0.000 0.291 232 I C 1.155 177.321 176.117 0.082 0.000 1.004 232 I CA 0.032 61.373 61.300 0.069 0.000 1.311 232 I CB 1.159 39.210 38.000 0.086 0.000 1.401 232 I HN 0.562 nan 8.210 nan 0.000 0.491 233 G N 4.807 113.673 108.800 0.109 0.000 2.645 233 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 233 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 233 G C -0.284 174.652 174.900 0.060 0.000 1.322 233 G CA -0.550 44.623 45.100 0.121 0.000 0.898 233 G HN 0.588 nan 8.290 nan 0.000 0.573 234 T N 1.468 116.061 114.554 0.064 0.000 2.771 234 T HA 0.542 4.892 4.350 0.000 0.000 0.281 234 T C 0.181 174.897 174.700 0.025 0.000 0.982 234 T CA -0.517 61.607 62.100 0.039 0.000 0.978 234 T CB 1.534 70.427 68.868 0.041 0.000 0.930 234 T HN 0.659 nan 8.240 nan 0.000 0.447 235 L N 5.255 126.484 121.223 0.010 0.000 2.260 235 L HA 0.514 4.854 4.340 0.000 0.000 0.289 235 L C -0.903 175.938 176.870 -0.048 0.000 1.057 235 L CA -0.437 54.397 54.840 -0.010 0.000 0.811 235 L CB 0.775 42.842 42.059 0.014 0.000 1.184 235 L HN 0.406 nan 8.230 nan 0.000 0.429 236 V N 6.471 126.325 119.914 -0.099 0.000 2.370 236 V HA 0.524 4.644 4.120 0.000 0.000 0.283 236 V C -0.142 175.756 176.094 -0.327 0.000 1.023 236 V CA -0.386 61.774 62.300 -0.234 0.000 0.857 236 V CB 1.452 33.108 31.823 -0.278 0.000 0.985 236 V HN 0.926 nan 8.190 nan 0.000 0.443 237 Q N 4.055 123.685 119.800 -0.283 0.000 2.791 237 Q HA 0.628 4.968 4.340 0.000 0.000 0.280 237 Q C -0.455 175.554 176.000 0.016 0.000 0.928 237 Q CA -0.318 55.418 55.803 -0.111 0.000 0.819 237 Q CB 1.732 30.483 28.738 0.023 0.000 1.552 237 Q HN 1.550 nan 8.270 nan 0.000 0.410 238 G N 0.911 109.803 108.800 0.153 0.000 2.662 238 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 238 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 238 G C -1.453 173.536 174.900 0.150 0.000 1.271 238 G CA -0.568 44.602 45.100 0.117 0.000 0.816 238 G HN 0.643 nan 8.290 nan 0.000 0.608 239 R N 0.633 121.187 120.500 0.090 0.000 2.387 239 R HA 0.652 4.992 4.340 0.000 0.000 0.314 239 R C 0.521 176.853 176.300 0.054 0.000 0.958 239 R CA -0.565 55.580 56.100 0.075 0.000 0.846 239 R CB 1.742 32.067 30.300 0.041 0.000 1.147 239 R HN 0.529 nan 8.270 nan 0.000 0.447 240 S N 0.000 115.734 115.700 0.056 0.000 2.498 240 S HA 0.000 4.470 4.470 0.000 0.000 0.327 240 S CA 0.000 58.224 58.200 0.040 0.000 1.107 240 S CB 0.000 63.224 63.200 0.040 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517