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 1ixc_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFRQLKYFIA VAEAGNXAAA AKRLHVSQPP ITRQXQALEA DLGVVLLERS DATA SEQUENCE HRGIELTAAG HAFLEDARRI LELAGRSGDR SRAAARGDVG ELSVAYFGTP DATA SEQUENCE IYRSLPLLLR AFLTSTPTAT VSLTHXTKDE QVEGLLAGTI HVGFSRFFPR DATA SEQUENCE HPGIEIVNIA QEDLYLAVHR SQSGKFGKTC KLADLRAVEL TLFPRGGRPS DATA SEQUENCE FADEVIGLFK HAGIEPRIAR VVEDATAALA LTXAGAASSI VPASVAAIRW DATA SEQUENCE PDIAFARIVG TRVKVPISCI FRKEKQPPIL ARFVEHVR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.539 176.600 -0.101 0.000 1.382 2 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 2 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 3 F N 0.874 120.820 119.950 -0.006 0.000 2.161 3 F HA -0.159 4.371 4.527 0.006 0.000 0.300 3 F C 2.613 178.394 175.800 -0.031 0.000 1.089 3 F CA 1.632 59.630 58.000 -0.003 0.000 1.282 3 F CB -0.036 38.962 39.000 -0.005 0.000 1.010 3 F HN 0.415 nan 8.300 nan 0.000 0.485 4 R N 0.424 120.968 120.500 0.073 0.000 2.081 4 R HA -0.194 4.149 4.340 0.006 0.000 0.235 4 R C 2.180 178.344 176.300 -0.227 0.000 1.131 4 R CA 1.710 57.717 56.100 -0.154 0.000 0.960 4 R CB -0.274 29.868 30.300 -0.263 0.000 0.856 4 R HN 0.358 nan 8.270 nan 0.000 0.436 5 Q N -0.042 119.693 119.800 -0.108 0.000 2.112 5 Q HA -0.209 4.134 4.340 0.006 0.000 0.206 5 Q C 2.056 178.145 176.000 0.148 0.000 0.987 5 Q CA 1.380 57.178 55.803 -0.010 0.000 0.858 5 Q CB -0.108 28.621 28.738 -0.015 0.000 0.905 5 Q HN 0.222 nan 8.270 nan 0.000 0.420 6 L N 0.888 122.203 121.223 0.153 0.000 2.027 6 L HA -0.168 4.176 4.340 0.006 0.000 0.206 6 L C 2.269 179.298 176.870 0.265 0.000 1.074 6 L CA 1.780 56.763 54.840 0.238 0.000 0.745 6 L CB -0.572 41.570 42.059 0.138 0.000 0.898 6 L HN 0.091 nan 8.230 nan 0.000 0.433 7 K N -1.614 118.922 120.400 0.227 0.000 2.097 7 K HA -0.169 4.155 4.320 0.006 0.000 0.205 7 K C 2.266 179.068 176.600 0.337 0.000 1.050 7 K CA 1.213 57.645 56.287 0.241 0.000 0.938 7 K CB -0.205 32.429 32.500 0.224 0.000 0.718 7 K HN 0.286 nan 8.250 nan 0.000 0.442 8 Y N -0.863 119.515 120.300 0.129 0.000 2.163 8 Y HA -0.257 4.296 4.550 0.006 0.000 0.288 8 Y C 2.180 178.165 175.900 0.143 0.000 1.136 8 Y CA 0.629 58.797 58.100 0.113 0.000 1.147 8 Y CB -0.133 38.395 38.460 0.113 0.000 0.987 8 Y HN 0.105 nan 8.280 nan 0.000 0.509 9 F N 0.789 120.872 119.950 0.222 0.000 2.134 9 F HA -0.248 4.282 4.527 0.006 0.000 0.299 9 F C 1.936 177.795 175.800 0.098 0.000 1.097 9 F CA 1.247 59.336 58.000 0.148 0.000 1.264 9 F CB -0.698 38.416 39.000 0.189 0.000 1.001 9 F HN -0.064 nan 8.300 nan 0.000 0.479 10 I N 0.041 120.592 120.570 -0.030 0.000 2.226 10 I HA -0.303 3.870 4.170 0.006 0.000 0.245 10 I C 2.671 178.703 176.117 -0.142 0.000 1.100 10 I CA 1.244 62.449 61.300 -0.159 0.000 1.374 10 I CB -0.908 37.083 38.000 -0.016 0.000 1.057 10 I HN 0.226 nan 8.210 nan 0.000 0.413 11 A N 0.342 123.130 122.820 -0.053 0.000 1.855 11 A HA -0.150 4.174 4.320 0.006 0.000 0.215 11 A C 2.436 179.959 177.584 -0.101 0.000 1.191 11 A CA 1.648 53.644 52.037 -0.068 0.000 0.613 11 A CB -1.089 17.877 19.000 -0.056 0.000 0.829 11 A HN 0.193 nan 8.150 nan 0.000 0.442 12 V N -0.000 119.860 119.914 -0.090 0.000 2.317 12 V HA -0.351 3.773 4.120 0.006 0.000 0.251 12 V C 3.022 179.032 176.094 -0.140 0.000 1.065 12 V CA 2.329 64.577 62.300 -0.087 0.000 1.049 12 V CB -1.184 30.630 31.823 -0.015 0.000 0.651 12 V HN 0.647 nan 8.190 nan 0.000 0.450 13 A N -1.090 121.572 122.820 -0.263 0.000 1.897 13 A HA -0.180 4.144 4.320 0.006 0.000 0.215 13 A C 2.189 179.671 177.584 -0.171 0.000 1.181 13 A CA 1.618 53.477 52.037 -0.296 0.000 0.620 13 A CB -0.357 18.310 19.000 -0.555 0.000 0.821 13 A HN 0.625 nan 8.150 nan 0.000 0.443 14 E N -0.343 119.770 120.200 -0.145 0.000 2.076 14 E HA -0.001 4.352 4.350 0.006 0.000 0.190 14 E C 2.283 178.843 176.600 -0.067 0.000 0.979 14 E CA 0.738 57.084 56.400 -0.089 0.000 0.807 14 E CB -0.226 29.429 29.700 -0.075 0.000 0.761 14 E HN 0.572 nan 8.360 nan 0.000 0.454 15 A N 0.650 123.427 122.820 -0.072 0.000 2.019 15 A HA -0.021 4.302 4.320 0.006 0.000 0.219 15 A C 1.936 179.492 177.584 -0.046 0.000 1.164 15 A CA 1.276 53.278 52.037 -0.058 0.000 0.644 15 A CB -0.854 18.106 19.000 -0.066 0.000 0.805 15 A HN 0.381 nan 8.150 nan 0.000 0.449 16 G N -0.994 107.775 108.800 -0.052 0.000 2.225 16 G HA2 -0.281 3.683 3.960 0.006 0.000 0.267 16 G HA3 -0.281 3.683 3.960 0.006 0.000 0.267 16 G C -0.005 174.880 174.900 -0.024 0.000 1.024 16 G CA 1.192 46.271 45.100 -0.035 0.000 0.784 16 G HN 1.272 nan 8.290 nan 0.000 0.507 20 A N 0.655 123.446 122.820 -0.047 0.000 1.940 20 A HA 0.251 4.575 4.320 0.006 0.000 0.219 20 A C 2.332 179.868 177.584 -0.081 0.000 1.176 20 A CA 2.580 54.583 52.037 -0.056 0.000 0.631 20 A CB -0.905 18.067 19.000 -0.046 0.000 0.814 20 A HN 1.639 nan 8.150 nan 0.000 0.446 21 A N -0.195 122.572 122.820 -0.088 0.000 1.930 21 A HA 0.201 4.525 4.320 0.006 0.000 0.217 21 A C 2.497 179.985 177.584 -0.160 0.000 1.175 21 A CA 1.914 53.880 52.037 -0.120 0.000 0.627 21 A CB -0.973 17.959 19.000 -0.113 0.000 0.815 21 A HN 1.036 nan 8.150 nan 0.000 0.443 22 A N 0.033 122.771 122.820 -0.137 0.000 1.883 22 A HA -0.205 4.119 4.320 0.006 0.000 0.217 22 A C 2.128 179.625 177.584 -0.145 0.000 1.186 22 A CA 2.118 54.070 52.037 -0.142 0.000 0.624 22 A CB -0.524 18.422 19.000 -0.091 0.000 0.822 22 A HN 0.573 nan 8.150 nan 0.000 0.444 23 K N -0.419 119.908 120.400 -0.121 0.000 2.020 23 K HA -0.231 4.092 4.320 0.006 0.000 0.212 23 K C 2.350 178.808 176.600 -0.236 0.000 1.050 23 K CA 1.880 58.094 56.287 -0.122 0.000 0.929 23 K CB -0.245 32.207 32.500 -0.080 0.000 0.714 23 K HN 0.438 nan 8.250 nan 0.000 0.443 24 R N 0.454 120.815 120.500 -0.233 0.000 2.120 24 R HA -0.065 4.279 4.340 0.006 0.000 0.234 24 R C 1.970 177.989 176.300 -0.469 0.000 1.123 24 R CA 1.251 57.175 56.100 -0.294 0.000 0.975 24 R CB -0.065 30.133 30.300 -0.170 0.000 0.866 24 R HN 0.275 nan 8.270 nan 0.000 0.446 25 L N -0.120 120.879 121.223 -0.373 0.000 2.567 25 L HA 0.068 4.411 4.340 0.006 0.000 0.225 25 L C -0.053 176.698 176.870 -0.198 0.000 1.119 25 L CA 0.007 54.674 54.840 -0.288 0.000 0.871 25 L CB -0.126 41.740 42.059 -0.323 0.000 1.036 25 L HN 0.391 nan 8.230 nan 0.000 0.459 26 H N -1.471 117.578 119.070 -0.034 0.000 2.791 26 H HA -0.111 4.448 4.556 0.006 0.000 0.302 26 H C -0.403 174.918 175.328 -0.012 0.000 1.198 26 H CA 0.339 56.378 56.048 -0.014 0.000 1.145 26 H CB -2.057 27.709 29.762 0.006 0.000 1.385 26 H HN 0.153 nan 8.280 nan 0.000 0.409 27 V N -0.127 119.793 119.914 0.010 0.000 3.114 27 V HA 0.367 4.490 4.120 0.006 0.000 0.308 27 V C 0.523 176.599 176.094 -0.031 0.000 1.168 27 V CA -0.722 61.579 62.300 0.001 0.000 1.015 27 V CB 2.567 34.369 31.823 -0.036 0.000 1.050 27 V HN 0.301 nan 8.190 nan 0.000 0.433 28 S N 0.775 116.472 115.700 -0.005 0.000 2.634 28 S HA 0.180 4.653 4.470 0.006 0.000 0.261 28 S C 0.827 175.413 174.600 -0.023 0.000 1.271 28 S CA -0.278 57.917 58.200 -0.008 0.000 0.985 28 S CB 1.048 64.255 63.200 0.011 0.000 0.968 28 S HN 0.800 nan 8.310 nan 0.000 0.568 29 Q N 1.272 121.062 119.800 -0.016 0.000 2.020 29 Q HA -0.035 4.309 4.340 0.006 0.000 0.202 29 Q C -1.035 174.968 176.000 0.005 0.000 0.982 29 Q CA 1.948 57.742 55.803 -0.015 0.000 0.838 29 Q CB -1.248 27.485 28.738 -0.008 0.000 0.899 29 Q HN 0.480 nan 8.270 nan 0.000 0.423 30 P HA -0.066 nan 4.420 nan 0.000 0.217 30 P C -1.660 175.671 177.300 0.053 0.000 1.150 30 P CA 1.660 64.778 63.100 0.030 0.000 0.832 30 P CB -0.947 30.769 31.700 0.026 0.000 0.787 31 P HA -0.110 nan 4.420 nan 0.000 0.216 31 P C 1.578 178.994 177.300 0.193 0.000 1.153 31 P CA 1.155 64.332 63.100 0.129 0.000 0.848 31 P CB -0.479 31.315 31.700 0.156 0.000 0.787 32 I N -1.128 119.516 120.570 0.124 0.000 2.142 32 I HA -0.252 3.921 4.170 0.006 0.000 0.240 32 I C 2.173 178.376 176.117 0.143 0.000 1.078 32 I CA 1.740 63.110 61.300 0.117 0.000 1.343 32 I CB -1.340 36.613 38.000 -0.077 0.000 1.046 32 I HN -0.030 nan 8.210 nan 0.000 0.405 33 T N 0.176 114.777 114.554 0.079 0.000 2.759 33 T HA -0.235 4.119 4.350 0.006 0.000 0.269 33 T C 2.035 176.774 174.700 0.066 0.000 1.042 33 T CA 1.467 63.604 62.100 0.063 0.000 1.140 33 T CB -0.290 68.600 68.868 0.037 0.000 0.864 33 T HN 0.284 nan 8.240 nan 0.000 0.455 34 R N 0.474 121.018 120.500 0.073 0.000 2.081 34 R HA -0.038 4.305 4.340 0.006 0.000 0.235 34 R C 1.098 177.433 176.300 0.058 0.000 1.131 34 R CA 0.909 57.043 56.100 0.057 0.000 0.960 34 R CB 0.023 30.357 30.300 0.056 0.000 0.856 34 R HN 0.311 nan 8.270 nan 0.000 0.436 38 A N 1.424 124.223 122.820 -0.035 0.000 1.898 38 A HA -0.089 4.235 4.320 0.006 0.000 0.216 38 A C 1.835 179.368 177.584 -0.085 0.000 1.181 38 A CA 1.088 53.096 52.037 -0.049 0.000 0.620 38 A CB -0.532 18.447 19.000 -0.034 0.000 0.819 38 A HN 0.351 nan 8.150 nan 0.000 0.442 39 L N -0.370 120.793 121.223 -0.101 0.000 2.017 39 L HA -0.204 4.140 4.340 0.006 0.000 0.208 39 L C 2.438 179.161 176.870 -0.245 0.000 1.073 39 L CA 2.291 57.024 54.840 -0.178 0.000 0.745 39 L CB -0.590 41.358 42.059 -0.186 0.000 0.894 39 L HN 0.525 nan 8.230 nan 0.000 0.432 40 E N -0.273 119.801 120.200 -0.209 0.000 2.160 40 E HA -0.220 4.134 4.350 0.006 0.000 0.195 40 E C 2.117 178.621 176.600 -0.160 0.000 0.991 40 E CA 1.171 57.447 56.400 -0.205 0.000 0.810 40 E CB -0.100 29.513 29.700 -0.145 0.000 0.742 40 E HN 0.626 nan 8.360 nan 0.000 0.466 41 A N 1.238 123.985 122.820 -0.122 0.000 1.898 41 A HA -0.231 4.093 4.320 0.006 0.000 0.216 41 A C 1.883 179.404 177.584 -0.105 0.000 1.181 41 A CA 1.802 53.781 52.037 -0.095 0.000 0.620 41 A CB -0.474 18.484 19.000 -0.070 0.000 0.819 41 A HN 0.243 nan 8.150 nan 0.000 0.442 42 D N -0.173 120.154 120.400 -0.122 0.000 2.097 42 D HA -0.122 4.522 4.640 0.006 0.000 0.195 42 D C 1.796 178.011 176.300 -0.142 0.000 0.989 42 D CA 1.327 55.255 54.000 -0.120 0.000 0.827 42 D CB -0.176 40.551 40.800 -0.123 0.000 0.966 42 D HN 0.407 nan 8.370 nan 0.000 0.456 43 L N -0.761 120.338 121.223 -0.208 0.000 2.217 43 L HA 0.138 4.482 4.340 0.006 0.000 0.211 43 L C 1.732 178.505 176.870 -0.161 0.000 1.107 43 L CA 0.675 55.377 54.840 -0.230 0.000 0.783 43 L CB -0.516 41.310 42.059 -0.388 0.000 0.919 43 L HN 0.357 nan 8.230 nan 0.000 0.442 44 G N 0.918 109.633 108.800 -0.143 0.000 2.198 44 G HA2 -0.199 3.765 3.960 0.006 0.000 0.257 44 G HA3 -0.199 3.765 3.960 0.006 0.000 0.257 44 G C -0.016 174.822 174.900 -0.103 0.000 1.042 44 G CA 0.285 45.323 45.100 -0.103 0.000 0.791 44 G HN 0.384 nan 8.290 nan 0.000 0.502 45 V N -3.975 115.858 119.914 -0.135 0.000 3.049 45 V HA 0.868 4.992 4.120 0.006 0.000 0.309 45 V C 0.114 176.132 176.094 -0.128 0.000 1.148 45 V CA -1.271 60.958 62.300 -0.119 0.000 0.990 45 V CB 2.299 34.046 31.823 -0.127 0.000 1.039 45 V HN 0.638 nan 8.190 nan 0.000 0.430 46 V N 3.950 123.812 119.914 -0.087 0.000 2.432 46 V HA 0.371 4.494 4.120 0.006 0.000 0.275 46 V C 0.845 176.898 176.094 -0.068 0.000 1.043 46 V CA -0.055 62.201 62.300 -0.073 0.000 0.925 46 V CB 1.147 32.946 31.823 -0.039 0.000 0.985 46 V HN 0.893 nan 8.190 nan 0.000 0.466 47 L N 4.825 125.999 121.223 -0.081 0.000 2.470 47 L HA 0.365 4.708 4.340 0.006 0.000 0.219 47 L C 0.138 177.048 176.870 0.067 0.000 1.071 47 L CA 0.566 55.382 54.840 -0.041 0.000 0.850 47 L CB 0.194 42.129 42.059 -0.206 0.000 1.040 47 L HN 0.403 nan 8.230 nan 0.000 0.475 48 L N -0.599 120.656 121.223 0.053 0.000 2.341 48 L HA 0.508 4.852 4.340 0.006 0.000 0.267 48 L C -0.824 176.066 176.870 0.033 0.000 1.009 48 L CA -0.508 54.375 54.840 0.070 0.000 0.819 48 L CB 2.503 44.623 42.059 0.101 0.000 1.323 48 L HN -0.080 nan 8.230 nan 0.000 0.425 49 E N 0.790 121.007 120.200 0.028 0.000 2.367 49 E HA 0.513 4.867 4.350 0.006 0.000 0.273 49 E C -1.276 175.333 176.600 0.014 0.000 0.903 49 E CA -0.966 55.444 56.400 0.017 0.000 0.764 49 E CB 2.960 32.672 29.700 0.019 0.000 1.252 49 E HN 0.378 nan 8.360 nan 0.000 0.446 50 R N 0.573 121.077 120.500 0.005 0.000 2.674 50 R HA 0.643 4.987 4.340 0.006 0.000 0.266 50 R C -0.434 175.863 176.300 -0.006 0.000 1.016 50 R CA -0.313 55.787 56.100 0.000 0.000 1.062 50 R CB 1.832 32.127 30.300 -0.009 0.000 1.142 50 R HN 0.756 nan 8.270 nan 0.000 0.517 51 S N -1.173 114.524 115.700 -0.005 0.000 2.694 51 S HA 0.145 4.619 4.470 0.006 0.000 0.273 51 S C 0.464 175.071 174.600 0.012 0.000 1.180 51 S CA -0.813 57.380 58.200 -0.011 0.000 0.864 51 S CB 0.908 64.122 63.200 0.023 0.000 1.198 51 S HN 0.686 nan 8.310 nan 0.000 0.499 52 H N 0.828 119.901 119.070 0.005 0.000 2.421 52 H HA 0.151 4.710 4.556 0.006 0.000 0.298 52 H C 1.976 177.306 175.328 0.002 0.000 1.087 52 H CA 1.807 57.856 56.048 0.003 0.000 1.330 52 H CB -0.068 29.696 29.762 0.003 0.000 1.388 52 H HN 0.455 nan 8.280 nan 0.000 0.526 53 R N -0.147 120.433 120.500 0.134 0.000 2.235 53 R HA 0.015 4.359 4.340 0.006 0.000 0.213 53 R C 1.174 177.502 176.300 0.047 0.000 1.059 53 R CA 0.615 56.757 56.100 0.070 0.000 0.997 53 R CB 0.319 30.651 30.300 0.053 0.000 0.884 53 R HN 0.448 nan 8.270 nan 0.000 0.462 54 G N 0.727 109.554 108.800 0.045 0.000 2.715 54 G HA2 -0.209 3.755 3.960 0.006 0.000 0.221 54 G HA3 -0.209 3.755 3.960 0.006 0.000 0.221 54 G C -0.602 174.308 174.900 0.017 0.000 1.204 54 G CA -0.627 44.488 45.100 0.025 0.000 1.063 54 G HN 0.017 nan 8.290 nan 0.000 0.586 55 I N 2.551 123.125 120.570 0.008 0.000 2.396 55 I HA 0.541 4.714 4.170 0.006 0.000 0.292 55 I C 0.424 176.543 176.117 0.003 0.000 0.999 55 I CA 0.077 61.380 61.300 0.004 0.000 1.310 55 I CB 0.929 38.926 38.000 -0.005 0.000 1.404 55 I HN 0.599 nan 8.210 nan 0.000 0.496 56 E N 5.583 125.788 120.200 0.008 0.000 2.343 56 E HA 0.572 4.926 4.350 0.006 0.000 0.270 56 E C -1.249 175.342 176.600 -0.015 0.000 0.895 56 E CA -0.827 55.578 56.400 0.009 0.000 0.767 56 E CB 3.069 32.790 29.700 0.035 0.000 1.248 56 E HN 0.362 nan 8.360 nan 0.000 0.440 57 L N 1.909 123.080 121.223 -0.087 0.000 2.322 57 L HA 0.398 4.741 4.340 0.006 0.000 0.279 57 L C 0.814 177.645 176.870 -0.065 0.000 1.036 57 L CA -0.775 53.953 54.840 -0.187 0.000 0.807 57 L CB 1.311 42.981 42.059 -0.648 0.000 1.226 57 L HN 0.707 nan 8.230 nan 0.000 0.433 58 T N -0.950 113.611 114.554 0.011 0.000 2.698 58 T HA 0.257 4.611 4.350 0.006 0.000 0.295 58 T C 1.297 176.096 174.700 0.165 0.000 1.007 58 T CA 0.013 62.163 62.100 0.083 0.000 0.980 58 T CB 1.061 69.959 68.868 0.051 0.000 1.036 58 T HN 0.641 nan 8.240 nan 0.000 0.526 59 A N 0.528 123.444 122.820 0.161 0.000 1.877 59 A HA 0.150 4.473 4.320 0.006 0.000 0.216 59 A C 2.698 180.377 177.584 0.158 0.000 1.186 59 A CA 1.974 54.116 52.037 0.176 0.000 0.620 59 A CB -1.655 17.406 19.000 0.103 0.000 0.822 59 A HN 1.211 nan 8.150 nan 0.000 0.443 60 A N -0.474 122.406 122.820 0.100 0.000 1.908 60 A HA 0.066 4.390 4.320 0.006 0.000 0.218 60 A C 2.431 180.092 177.584 0.128 0.000 1.181 60 A CA 2.076 54.162 52.037 0.080 0.000 0.627 60 A CB -1.448 17.559 19.000 0.011 0.000 0.818 60 A HN 0.772 nan 8.150 nan 0.000 0.445 61 G N -1.541 107.331 108.800 0.120 0.000 2.418 61 G HA2 -0.261 3.702 3.960 0.006 0.000 0.217 61 G HA3 -0.261 3.702 3.960 0.006 0.000 0.217 61 G C 1.551 176.614 174.900 0.271 0.000 1.158 61 G CA 1.111 46.343 45.100 0.221 0.000 0.771 61 G HN 0.656 nan 8.290 nan 0.000 0.545 62 H N 0.717 119.914 119.070 0.211 0.000 2.357 62 H HA 0.043 4.602 4.556 0.006 0.000 0.301 62 H C 2.964 178.381 175.328 0.148 0.000 1.082 62 H CA 1.261 57.398 56.048 0.150 0.000 1.342 62 H CB -0.402 29.413 29.762 0.089 0.000 1.389 62 H HN 0.377 nan 8.280 nan 0.000 0.511 63 A N 0.686 123.667 122.820 0.268 0.000 1.902 63 A HA -0.180 4.144 4.320 0.006 0.000 0.217 63 A C 2.252 179.963 177.584 0.212 0.000 1.181 63 A CA 1.234 53.387 52.037 0.193 0.000 0.623 63 A CB -0.936 18.158 19.000 0.157 0.000 0.818 63 A HN 0.316 nan 8.150 nan 0.000 0.443 64 F N -0.122 119.901 119.950 0.121 0.000 2.259 64 F HA -0.047 4.483 4.527 0.006 0.000 0.298 64 F C 1.804 177.756 175.800 0.253 0.000 1.088 64 F CA 1.125 59.194 58.000 0.114 0.000 1.358 64 F CB -0.205 38.783 39.000 -0.020 0.000 1.040 64 F HN 0.216 nan 8.300 nan 0.000 0.505 65 L N 0.486 121.935 121.223 0.378 0.000 2.042 65 L HA -0.188 4.155 4.340 0.006 0.000 0.210 65 L C 2.217 179.102 176.870 0.024 0.000 1.076 65 L CA 1.907 56.876 54.840 0.215 0.000 0.749 65 L CB -0.832 41.278 42.059 0.085 0.000 0.893 65 L HN 0.028 nan 8.230 nan 0.000 0.432 66 E N -0.281 119.936 120.200 0.028 0.000 2.072 66 E HA -0.174 4.179 4.350 0.006 0.000 0.191 66 E C 1.945 178.504 176.600 -0.068 0.000 0.985 66 E CA 1.307 57.703 56.400 -0.007 0.000 0.801 66 E CB -0.510 29.202 29.700 0.020 0.000 0.750 66 E HN 0.589 nan 8.360 nan 0.000 0.452 67 D N 1.017 121.338 120.400 -0.132 0.000 2.117 67 D HA -0.074 4.569 4.640 0.006 0.000 0.198 67 D C 1.887 178.007 176.300 -0.300 0.000 0.982 67 D CA 1.370 55.246 54.000 -0.206 0.000 0.828 67 D CB -0.152 40.508 40.800 -0.233 0.000 0.967 67 D HN 0.130 nan 8.370 nan 0.000 0.464 68 A N 1.208 123.744 122.820 -0.473 0.000 1.908 68 A HA -0.215 4.108 4.320 0.006 0.000 0.218 68 A C 2.215 179.732 177.584 -0.113 0.000 1.181 68 A CA 1.365 53.189 52.037 -0.355 0.000 0.627 68 A CB -0.451 18.402 19.000 -0.246 0.000 0.818 68 A HN 0.120 nan 8.150 nan 0.000 0.445 69 R N -0.957 119.497 120.500 -0.078 0.000 2.066 69 R HA -0.039 4.305 4.340 0.006 0.000 0.232 69 R C 2.472 178.762 176.300 -0.016 0.000 1.131 69 R CA 1.490 57.575 56.100 -0.026 0.000 0.955 69 R CB -0.260 30.027 30.300 -0.023 0.000 0.851 69 R HN 0.470 nan 8.270 nan 0.000 0.432 70 R N 0.187 120.667 120.500 -0.034 0.000 2.120 70 R HA -0.064 4.280 4.340 0.006 0.000 0.234 70 R C 2.176 178.476 176.300 -0.000 0.000 1.123 70 R CA 1.124 57.214 56.100 -0.016 0.000 0.975 70 R CB -0.209 30.077 30.300 -0.024 0.000 0.866 70 R HN 0.254 nan 8.270 nan 0.000 0.446 71 I N 0.530 121.092 120.570 -0.013 0.000 2.233 71 I HA -0.253 3.920 4.170 0.006 0.000 0.243 71 I C 2.036 178.229 176.117 0.128 0.000 1.093 71 I CA 1.185 62.504 61.300 0.032 0.000 1.380 71 I CB -0.087 37.893 38.000 -0.033 0.000 1.067 71 I HN 0.118 nan 8.210 nan 0.000 0.413 72 L N 0.271 121.566 121.223 0.121 0.000 2.156 72 L HA -0.169 4.174 4.340 0.006 0.000 0.208 72 L C 2.540 179.457 176.870 0.079 0.000 1.095 72 L CA 1.122 56.052 54.840 0.150 0.000 0.770 72 L CB -0.567 41.570 42.059 0.130 0.000 0.914 72 L HN 0.320 nan 8.230 nan 0.000 0.439 73 E N 0.928 121.159 120.200 0.051 0.000 2.051 73 E HA -0.273 4.081 4.350 0.006 0.000 0.192 73 E C 2.221 178.839 176.600 0.030 0.000 0.991 73 E CA 1.288 57.706 56.400 0.030 0.000 0.799 73 E CB -0.049 29.661 29.700 0.018 0.000 0.748 73 E HN 0.317 nan 8.360 nan 0.000 0.449 74 L N 0.820 122.068 121.223 0.041 0.000 2.056 74 L HA 0.012 4.355 4.340 0.006 0.000 0.207 74 L C 2.276 179.174 176.870 0.045 0.000 1.078 74 L CA 2.137 57.001 54.840 0.040 0.000 0.749 74 L CB -0.724 41.361 42.059 0.044 0.000 0.901 74 L HN 0.197 nan 8.230 nan 0.000 0.433 75 A N -0.177 122.687 122.820 0.074 0.000 1.877 75 A HA -0.062 4.262 4.320 0.006 0.000 0.216 75 A C 2.364 179.932 177.584 -0.025 0.000 1.186 75 A CA 1.608 53.668 52.037 0.037 0.000 0.620 75 A CB -1.699 17.333 19.000 0.053 0.000 0.822 75 A HN 0.530 nan 8.150 nan 0.000 0.443 76 G N -0.666 108.124 108.800 -0.016 0.000 2.440 76 G HA2 -0.252 3.712 3.960 0.006 0.000 0.218 76 G HA3 -0.252 3.712 3.960 0.006 0.000 0.218 76 G C 1.770 176.660 174.900 -0.017 0.000 1.154 76 G CA 0.976 46.061 45.100 -0.026 0.000 0.767 76 G HN 0.567 nan 8.290 nan 0.000 0.552 77 R N 0.232 120.730 120.500 -0.003 0.000 2.148 77 R HA 0.061 4.405 4.340 0.006 0.000 0.223 77 R C 2.867 179.165 176.300 -0.003 0.000 1.088 77 R CA 1.044 57.143 56.100 -0.002 0.000 0.985 77 R CB -0.083 30.219 30.300 0.004 0.000 0.880 77 R HN 0.307 nan 8.270 nan 0.000 0.451 78 S N -0.089 115.610 115.700 -0.002 0.000 2.406 78 S HA -0.039 4.435 4.470 0.006 0.000 0.228 78 S C 1.961 176.553 174.600 -0.013 0.000 1.020 78 S CA 1.042 59.241 58.200 -0.002 0.000 0.965 78 S CB -0.074 63.131 63.200 0.008 0.000 0.798 78 S HN 0.569 nan 8.310 nan 0.000 0.488 79 G N 2.178 110.962 108.800 -0.027 0.000 2.421 79 G HA2 -0.230 3.734 3.960 0.006 0.000 0.216 79 G HA3 -0.230 3.734 3.960 0.006 0.000 0.216 79 G C 1.041 175.927 174.900 -0.023 0.000 1.171 79 G CA 1.025 46.104 45.100 -0.035 0.000 0.775 79 G HN 0.369 nan 8.290 nan 0.000 0.543 80 D N 0.273 120.662 120.400 -0.019 0.000 2.117 80 D HA -0.063 4.581 4.640 0.006 0.000 0.197 80 D C 2.549 178.843 176.300 -0.010 0.000 0.987 80 D CA 0.662 54.654 54.000 -0.014 0.000 0.829 80 D CB -0.218 40.575 40.800 -0.012 0.000 0.961 80 D HN 0.171 nan 8.370 nan 0.000 0.460 81 R N 0.258 120.754 120.500 -0.007 0.000 2.105 81 R HA -0.072 4.272 4.340 0.006 0.000 0.239 81 R C 2.366 178.664 176.300 -0.002 0.000 1.135 81 R CA 1.211 57.310 56.100 -0.003 0.000 0.967 81 R CB -0.264 30.037 30.300 0.001 0.000 0.861 81 R HN -0.035 nan 8.270 nan 0.000 0.442 82 S N -0.450 115.247 115.700 -0.005 0.000 2.371 82 S HA -0.013 4.461 4.470 0.006 0.000 0.224 82 S C 1.788 176.384 174.600 -0.006 0.000 1.029 82 S CA 0.838 59.035 58.200 -0.005 0.000 0.978 82 S CB 0.029 63.224 63.200 -0.008 0.000 0.833 82 S HN 0.283 nan 8.310 nan 0.000 0.466 83 R N 0.527 121.021 120.500 -0.009 0.000 2.090 83 R HA 0.076 4.420 4.340 0.006 0.000 0.228 83 R C 2.501 178.797 176.300 -0.006 0.000 1.110 83 R CA 1.100 57.194 56.100 -0.009 0.000 0.973 83 R CB -0.394 29.899 30.300 -0.012 0.000 0.869 83 R HN 0.425 nan 8.270 nan 0.000 0.440 84 A N 1.078 123.895 122.820 -0.006 0.000 1.930 84 A HA -0.080 4.243 4.320 0.006 0.000 0.217 84 A C 2.287 179.872 177.584 0.000 0.000 1.175 84 A CA 1.621 53.655 52.037 -0.004 0.000 0.627 84 A CB -0.451 18.546 19.000 -0.005 0.000 0.815 84 A HN 0.380 nan 8.150 nan 0.000 0.443 85 A N -0.376 122.445 122.820 0.001 0.000 2.014 85 A HA 0.291 4.615 4.320 0.006 0.000 0.218 85 A C 2.403 179.988 177.584 0.002 0.000 1.163 85 A CA 1.635 53.675 52.037 0.005 0.000 0.652 85 A CB -0.739 18.265 19.000 0.006 0.000 0.808 85 A HN 0.918 nan 8.150 nan 0.000 0.449 86 A N 0.085 122.905 122.820 -0.000 0.000 1.898 86 A HA -0.108 4.215 4.320 0.006 0.000 0.216 86 A C 2.182 179.766 177.584 -0.000 0.000 1.181 86 A CA 1.298 53.334 52.037 -0.002 0.000 0.620 86 A CB -0.393 18.605 19.000 -0.003 0.000 0.819 86 A HN 0.506 nan 8.150 nan 0.000 0.442 87 R N -1.346 119.154 120.500 0.001 0.000 2.280 87 R HA 0.099 4.442 4.340 0.006 0.000 0.207 87 R C 1.280 177.589 176.300 0.014 0.000 1.043 87 R CA 0.559 56.661 56.100 0.004 0.000 1.006 87 R CB -0.233 30.067 30.300 0.000 0.000 0.885 87 R HN 0.722 nan 8.270 nan 0.000 0.467 88 G N 1.443 110.253 108.800 0.016 0.000 2.160 88 G HA2 -0.266 3.697 3.960 0.006 0.000 0.251 88 G HA3 -0.266 3.697 3.960 0.006 0.000 0.251 88 G C 0.147 175.070 174.900 0.038 0.000 1.008 88 G CA 0.504 45.624 45.100 0.035 0.000 0.724 88 G HN 0.283 nan 8.290 nan 0.000 0.514 89 D N -0.892 119.515 120.400 0.012 0.000 2.269 89 D HA 0.174 4.818 4.640 0.006 0.000 0.208 89 D C 1.712 178.005 176.300 -0.011 0.000 0.963 89 D CA 1.661 55.656 54.000 -0.009 0.000 0.864 89 D CB 0.339 41.131 40.800 -0.014 0.000 0.936 89 D HN 1.101 nan 8.370 nan 0.000 0.505 90 V N -4.416 115.503 119.914 0.008 0.000 3.141 90 V HA 0.961 5.085 4.120 0.006 0.000 0.312 90 V C 0.027 176.141 176.094 0.034 0.000 1.157 90 V CA -0.235 62.073 62.300 0.014 0.000 1.041 90 V CB 1.855 33.683 31.823 0.008 0.000 1.071 90 V HN 0.193 nan 8.190 nan 0.000 0.441 91 G N 0.791 109.617 108.800 0.042 0.000 2.334 91 G HA2 0.247 4.211 3.960 0.006 0.000 0.566 91 G HA3 0.247 4.211 3.960 0.006 0.000 0.566 91 G C -1.266 173.681 174.900 0.079 0.000 1.413 91 G CA -0.205 44.928 45.100 0.055 0.000 0.993 91 G HN 1.418 nan 8.290 nan 0.000 0.642 92 E N 0.047 120.301 120.200 0.091 0.000 2.092 92 E HA 0.498 4.852 4.350 0.006 0.000 0.271 92 E C -0.443 176.249 176.600 0.154 0.000 0.919 92 E CA -0.894 55.566 56.400 0.101 0.000 0.760 92 E CB 1.175 30.919 29.700 0.073 0.000 1.106 92 E HN 0.612 nan 8.360 nan 0.000 0.408 93 L N 4.538 125.835 121.223 0.123 0.000 2.369 93 L HA 0.162 4.506 4.340 0.006 0.000 0.279 93 L C -0.283 176.632 176.870 0.076 0.000 1.108 93 L CA 0.428 55.340 54.840 0.119 0.000 0.852 93 L CB 1.113 43.070 42.059 -0.169 0.000 1.169 93 L HN 0.398 nan 8.230 nan 0.000 0.452 94 S N 4.586 120.357 115.700 0.118 0.000 2.416 94 S HA 0.528 5.002 4.470 0.006 0.000 0.287 94 S C -0.459 174.097 174.600 -0.072 0.000 1.139 94 S CA -0.650 57.492 58.200 -0.096 0.000 1.058 94 S CB 0.130 63.141 63.200 -0.316 0.000 0.967 94 S HN 0.462 nan 8.310 nan 0.000 0.495 95 V N 4.473 124.368 119.914 -0.032 0.000 2.513 95 V HA 0.843 4.967 4.120 0.006 0.000 0.299 95 V C 0.340 176.502 176.094 0.113 0.000 1.035 95 V CA -0.676 61.647 62.300 0.039 0.000 0.889 95 V CB 1.403 33.232 31.823 0.011 0.000 0.988 95 V HN 0.986 nan 8.190 nan 0.000 0.440 96 A N 4.348 127.268 122.820 0.168 0.000 2.384 96 A HA 1.027 5.351 4.320 0.006 0.000 0.312 96 A C -1.277 176.491 177.584 0.306 0.000 1.113 96 A CA -0.568 51.556 52.037 0.144 0.000 0.779 96 A CB 1.740 20.765 19.000 0.042 0.000 1.307 96 A HN 1.303 nan 8.150 nan 0.000 0.436 97 Y N -1.497 118.895 120.300 0.152 0.000 2.581 97 Y HA 0.786 5.340 4.550 0.007 0.000 0.337 97 Y C -1.707 174.276 175.900 0.138 0.000 1.108 97 Y CA -2.003 56.220 58.100 0.205 0.000 1.033 97 Y CB 1.169 39.715 38.460 0.142 0.000 1.318 97 Y HN 0.774 nan 8.280 nan 0.000 0.459 98 F N 2.241 122.259 119.950 0.114 0.000 2.581 98 F HA 0.742 5.274 4.527 0.008 0.000 0.311 98 F C 0.269 176.192 175.800 0.206 0.000 1.113 98 F CA 0.344 58.333 58.000 -0.018 0.000 0.935 98 F CB 1.832 40.764 39.000 -0.114 0.000 1.232 98 F HN 1.288 nan 8.300 nan 0.000 0.445 99 G N 3.172 111.734 108.800 -0.396 0.000 2.632 99 G HA2 -0.225 3.738 3.960 0.006 0.000 0.224 99 G HA3 -0.225 3.738 3.960 0.006 0.000 0.224 99 G C 0.586 175.529 174.900 0.071 0.000 1.341 99 G CA 0.040 45.024 45.100 -0.193 0.000 0.880 99 G HN 1.542 nan 8.290 nan 0.000 0.566 100 T N -1.710 112.908 114.554 0.107 0.000 3.118 100 T HA 0.196 4.550 4.350 0.006 0.000 0.260 100 T C -0.065 174.748 174.700 0.187 0.000 1.139 100 T CA 1.476 63.721 62.100 0.241 0.000 1.085 100 T CB -0.416 68.541 68.868 0.149 0.000 0.934 100 T HN 0.386 nan 8.240 nan 0.000 0.518 101 P HA 0.025 nan 4.420 nan 0.000 0.221 101 P C 1.362 178.622 177.300 -0.067 0.000 1.145 101 P CA 0.292 63.420 63.100 0.047 0.000 0.795 101 P CB -0.204 31.561 31.700 0.108 0.000 0.775 102 I N -2.090 118.371 120.570 -0.182 0.000 2.567 102 I HA -0.208 3.965 4.170 0.006 0.000 0.257 102 I C 1.578 177.465 176.117 -0.384 0.000 1.184 102 I CA 1.310 62.334 61.300 -0.460 0.000 1.451 102 I CB -0.643 36.818 38.000 -0.899 0.000 1.089 102 I HN -0.049 nan 8.210 nan 0.000 0.441 103 Y N -0.549 119.672 120.300 -0.132 0.000 2.314 103 Y HA -0.100 4.454 4.550 0.007 0.000 0.293 103 Y C 2.614 178.453 175.900 -0.102 0.000 1.129 103 Y CA 1.256 59.305 58.100 -0.086 0.000 1.201 103 Y CB -0.072 38.379 38.460 -0.014 0.000 0.999 103 Y HN 0.115 nan 8.280 nan 0.000 0.541 104 R N -1.810 118.710 120.500 0.034 0.000 3.969 104 R HA 0.124 4.467 4.340 0.006 0.000 0.120 104 R C 1.890 178.161 176.300 -0.048 0.000 0.681 104 R CA 1.083 57.171 56.100 -0.019 0.000 1.259 104 R CB -0.520 29.773 30.300 -0.011 0.000 1.619 104 R HN -0.044 nan 8.270 nan 0.000 0.452 105 S N 1.949 117.629 115.700 -0.034 0.000 2.353 105 S HA -0.154 4.320 4.470 0.006 0.000 0.222 105 S C 1.700 176.243 174.600 -0.095 0.000 1.035 105 S CA 1.618 59.797 58.200 -0.035 0.000 1.025 105 S CB -0.549 62.654 63.200 0.004 0.000 0.902 105 S HN 0.251 nan 8.310 nan 0.000 0.440 106 L N 3.252 124.368 121.223 -0.177 0.000 1.994 106 L HA 0.009 4.353 4.340 0.006 0.000 0.208 106 L C -1.204 175.517 176.870 -0.248 0.000 1.071 106 L CA 1.914 56.541 54.840 -0.355 0.000 0.745 106 L CB -1.694 40.074 42.059 -0.484 0.000 0.892 106 L HN 0.104 nan 8.230 nan 0.000 0.431 107 P HA -0.201 nan 4.420 nan 0.000 0.215 107 P C 2.176 179.428 177.300 -0.080 0.000 1.157 107 P CA 1.690 64.710 63.100 -0.133 0.000 0.874 107 P CB -0.075 31.550 31.700 -0.125 0.000 0.790 108 L N -1.865 119.319 121.223 -0.066 0.000 2.083 108 L HA -0.165 4.178 4.340 0.006 0.000 0.209 108 L C 2.336 179.196 176.870 -0.017 0.000 1.083 108 L CA 0.887 55.707 54.840 -0.034 0.000 0.752 108 L CB -0.877 41.167 42.059 -0.025 0.000 0.899 108 L HN 0.004 nan 8.230 nan 0.000 0.433 109 L N -0.352 120.856 121.223 -0.025 0.000 2.093 109 L HA -0.172 4.171 4.340 0.006 0.000 0.208 109 L C 2.216 179.118 176.870 0.054 0.000 1.085 109 L CA 1.700 56.544 54.840 0.006 0.000 0.755 109 L CB -0.367 41.696 42.059 0.007 0.000 0.904 109 L HN 0.125 nan 8.230 nan 0.000 0.435 110 L N -1.084 120.166 121.223 0.045 0.000 2.109 110 L HA -0.154 4.189 4.340 0.006 0.000 0.207 110 L C 2.683 179.611 176.870 0.098 0.000 1.086 110 L CA 1.020 55.928 54.840 0.114 0.000 0.760 110 L CB -0.553 41.515 42.059 0.014 0.000 0.910 110 L HN 0.251 nan 8.230 nan 0.000 0.437 111 R N 1.190 121.704 120.500 0.024 0.000 2.080 111 R HA -0.162 4.182 4.340 0.006 0.000 0.236 111 R C 2.231 178.528 176.300 -0.005 0.000 1.137 111 R CA 1.940 58.043 56.100 0.004 0.000 0.943 111 R CB -0.732 29.561 30.300 -0.011 0.000 0.846 111 R HN 0.278 nan 8.270 nan 0.000 0.431 112 A N -0.485 122.325 122.820 -0.017 0.000 1.972 112 A HA -0.112 4.211 4.320 0.006 0.000 0.219 112 A C 2.134 179.585 177.584 -0.223 0.000 1.169 112 A CA 1.416 53.426 52.037 -0.044 0.000 0.635 112 A CB -0.818 18.197 19.000 0.024 0.000 0.810 112 A HN 0.540 nan 8.150 nan 0.000 0.446 113 F N 0.341 120.029 119.950 -0.436 0.000 2.128 113 F HA 0.002 4.533 4.527 0.007 0.000 0.295 113 F C 1.784 177.521 175.800 -0.105 0.000 1.100 113 F CA 1.409 59.150 58.000 -0.432 0.000 1.260 113 F CB -0.359 38.584 39.000 -0.096 0.000 1.009 113 F HN 0.104 nan 8.300 nan 0.000 0.476 114 L N -0.179 120.943 121.223 -0.168 0.000 2.191 114 L HA -0.209 4.135 4.340 0.006 0.000 0.212 114 L C 2.230 178.980 176.870 -0.199 0.000 1.103 114 L CA 1.648 56.346 54.840 -0.236 0.000 0.769 114 L CB -0.974 41.061 42.059 -0.039 0.000 0.908 114 L HN 0.197 nan 8.230 nan 0.000 0.438 115 T N -1.435 113.044 114.554 -0.124 0.000 2.904 115 T HA -0.101 4.253 4.350 0.006 0.000 0.267 115 T C 1.892 176.553 174.700 -0.065 0.000 1.059 115 T CA 1.438 63.496 62.100 -0.070 0.000 1.137 115 T CB -0.042 68.811 68.868 -0.025 0.000 0.879 115 T HN 0.485 nan 8.240 nan 0.000 0.467 116 S N 0.402 116.063 115.700 -0.066 0.000 2.556 116 S HA 0.107 4.580 4.470 0.006 0.000 0.216 116 S C 0.572 175.095 174.600 -0.129 0.000 0.970 116 S CA -0.291 57.892 58.200 -0.029 0.000 0.912 116 S CB 0.115 63.395 63.200 0.133 0.000 0.790 116 S HN 0.249 nan 8.310 nan 0.000 0.504 117 T N 3.221 117.611 114.554 -0.273 0.000 3.816 117 T HA 0.329 4.683 4.350 0.006 0.000 0.232 117 T C -2.631 171.907 174.700 -0.270 0.000 1.125 117 T CA -0.743 61.164 62.100 -0.321 0.000 1.609 117 T CB 1.458 69.953 68.868 -0.622 0.000 0.805 117 T HN 0.113 nan 8.240 nan 0.000 0.647 118 P HA -0.022 nan 4.420 nan 0.000 0.234 118 P C 1.289 178.540 177.300 -0.082 0.000 1.167 118 P CA 0.803 63.835 63.100 -0.112 0.000 0.763 118 P CB -0.314 31.341 31.700 -0.075 0.000 0.835 119 T N -4.161 110.346 114.554 -0.078 0.000 3.105 119 T HA 0.528 4.881 4.350 0.006 0.000 0.253 119 T C 0.837 175.516 174.700 -0.035 0.000 1.047 119 T CA -0.414 61.659 62.100 -0.046 0.000 0.944 119 T CB -0.173 68.675 68.868 -0.033 0.000 1.016 119 T HN 0.026 nan 8.240 nan 0.000 0.544 120 A N 1.923 124.708 122.820 -0.058 0.000 2.286 120 A HA 0.733 5.057 4.320 0.006 0.000 0.286 120 A C 0.643 178.245 177.584 0.030 0.000 1.097 120 A CA -0.455 51.581 52.037 -0.002 0.000 0.821 120 A CB 0.674 19.667 19.000 -0.011 0.000 1.076 120 A HN 0.575 nan 8.150 nan 0.000 0.490 121 T N -2.219 112.379 114.554 0.073 0.000 2.907 121 T HA 0.741 5.094 4.350 0.006 0.000 0.290 121 T C -0.376 174.381 174.700 0.094 0.000 1.066 121 T CA -0.020 62.120 62.100 0.068 0.000 1.012 121 T CB 0.938 69.829 68.868 0.039 0.000 1.184 121 T HN 1.883 nan 8.240 nan 0.000 0.522 122 V N -0.934 119.016 119.914 0.059 0.000 2.962 122 V HA 0.946 5.070 4.120 0.006 0.000 0.313 122 V C -0.330 175.771 176.094 0.012 0.000 1.099 122 V CA -0.736 61.581 62.300 0.028 0.000 0.971 122 V CB 1.447 33.272 31.823 0.004 0.000 1.028 122 V HN 1.411 nan 8.190 nan 0.000 0.430 123 S N 3.372 119.074 115.700 0.002 0.000 2.600 123 S HA 0.903 5.376 4.470 0.006 0.000 0.300 123 S C -0.936 173.674 174.600 0.017 0.000 1.087 123 S CA -0.868 57.336 58.200 0.008 0.000 0.965 123 S CB 1.797 64.999 63.200 0.003 0.000 1.089 123 S HN 0.901 nan 8.310 nan 0.000 0.496 124 L N 1.334 122.586 121.223 0.048 0.000 2.408 124 L HA 0.670 5.014 4.340 0.006 0.000 0.268 124 L C -0.878 176.080 176.870 0.146 0.000 0.986 124 L CA -0.400 54.511 54.840 0.119 0.000 0.820 124 L CB 2.656 44.792 42.059 0.129 0.000 1.303 124 L HN 0.859 nan 8.230 nan 0.000 0.411 125 T N 0.548 115.192 114.554 0.151 0.000 2.921 125 T HA 0.301 4.655 4.350 0.006 0.000 0.297 125 T C -0.521 174.081 174.700 -0.164 0.000 1.013 125 T CA -0.578 61.553 62.100 0.052 0.000 0.990 125 T CB 1.469 70.338 68.868 0.003 0.000 1.023 125 T HN 0.472 nan 8.240 nan 0.000 0.447 129 K N 0.342 120.483 120.400 -0.432 0.000 2.113 129 K HA -0.150 4.174 4.320 0.006 0.000 0.208 129 K C 1.216 177.797 176.600 -0.031 0.000 1.047 129 K CA 1.994 58.209 56.287 -0.120 0.000 0.928 129 K CB -0.215 32.185 32.500 -0.167 0.000 0.716 129 K HN 0.533 nan 8.250 nan 0.000 0.446 130 D N 0.916 121.263 120.400 -0.088 0.000 2.097 130 D HA -0.116 4.528 4.640 0.006 0.000 0.197 130 D C 1.740 178.017 176.300 -0.039 0.000 0.984 130 D CA 1.055 55.030 54.000 -0.041 0.000 0.826 130 D CB -0.112 40.662 40.800 -0.043 0.000 0.973 130 D HN 0.271 nan 8.370 nan 0.000 0.460 131 E N 0.501 120.667 120.200 -0.057 0.000 2.160 131 E HA -0.195 4.158 4.350 0.006 0.000 0.195 131 E C 2.111 178.684 176.600 -0.044 0.000 0.991 131 E CA 0.790 57.162 56.400 -0.047 0.000 0.810 131 E CB -0.045 29.624 29.700 -0.052 0.000 0.742 131 E HN 0.405 nan 8.360 nan 0.000 0.466 132 Q N 0.096 119.876 119.800 -0.033 0.000 2.119 132 Q HA -0.109 4.234 4.340 0.006 0.000 0.201 132 Q C 2.347 178.313 176.000 -0.057 0.000 0.972 132 Q CA 0.977 56.767 55.803 -0.022 0.000 0.847 132 Q CB 0.133 28.902 28.738 0.051 0.000 0.903 132 Q HN 0.153 nan 8.270 nan 0.000 0.433 133 V N 1.449 121.328 119.914 -0.058 0.000 2.270 133 V HA -0.297 3.827 4.120 0.006 0.000 0.245 133 V C 2.314 178.335 176.094 -0.122 0.000 1.043 133 V CA 2.233 64.465 62.300 -0.114 0.000 1.014 133 V CB -0.696 31.080 31.823 -0.078 0.000 0.645 133 V HN 0.480 nan 8.190 nan 0.000 0.447 134 E N 0.677 120.833 120.200 -0.075 0.000 2.049 134 E HA -0.241 4.112 4.350 0.006 0.000 0.198 134 E C 2.237 178.799 176.600 -0.063 0.000 1.007 134 E CA 1.970 58.334 56.400 -0.060 0.000 0.809 134 E CB -0.731 28.948 29.700 -0.035 0.000 0.749 134 E HN 0.511 nan 8.360 nan 0.000 0.450 135 G N 1.107 109.872 108.800 -0.058 0.000 2.442 135 G HA2 -0.236 3.728 3.960 0.006 0.000 0.219 135 G HA3 -0.236 3.728 3.960 0.006 0.000 0.219 135 G C 1.643 176.505 174.900 -0.065 0.000 1.141 135 G CA 0.981 46.047 45.100 -0.058 0.000 0.763 135 G HN 0.245 nan 8.290 nan 0.000 0.554 136 L N -0.160 121.016 121.223 -0.077 0.000 2.005 136 L HA 0.007 4.350 4.340 0.006 0.000 0.207 136 L C 2.935 179.764 176.870 -0.068 0.000 1.072 136 L CA 0.672 55.469 54.840 -0.072 0.000 0.744 136 L CB -0.397 41.600 42.059 -0.104 0.000 0.895 136 L HN 0.177 nan 8.230 nan 0.000 0.433 137 L N -0.447 120.713 121.223 -0.105 0.000 2.079 137 L HA -0.234 4.110 4.340 0.006 0.000 0.210 137 L C 2.694 179.538 176.870 -0.044 0.000 1.081 137 L CA 1.304 56.089 54.840 -0.091 0.000 0.752 137 L CB -0.760 41.227 42.059 -0.121 0.000 0.896 137 L HN 0.278 nan 8.230 nan 0.000 0.433 138 A N -0.719 122.076 122.820 -0.041 0.000 2.119 138 A HA 0.191 4.514 4.320 0.006 0.000 0.216 138 A C 1.862 179.434 177.584 -0.019 0.000 1.152 138 A CA 0.996 53.017 52.037 -0.026 0.000 0.708 138 A CB -0.394 18.589 19.000 -0.028 0.000 0.805 138 A HN 0.562 nan 8.150 nan 0.000 0.460 139 G N -2.272 106.515 108.800 -0.022 0.000 2.157 139 G HA2 -0.265 3.698 3.960 0.006 0.000 0.248 139 G HA3 -0.265 3.698 3.960 0.006 0.000 0.248 139 G C 0.831 175.693 174.900 -0.063 0.000 0.979 139 G CA 0.937 46.030 45.100 -0.012 0.000 0.650 139 G HN 0.450 nan 8.290 nan 0.000 0.529 140 T N 0.270 114.778 114.554 -0.077 0.000 2.995 140 T HA 0.321 4.674 4.350 0.006 0.000 0.269 140 T C 1.217 175.814 174.700 -0.171 0.000 1.091 140 T CA 1.425 63.464 62.100 -0.102 0.000 1.128 140 T CB -0.091 68.737 68.868 -0.068 0.000 0.891 140 T HN 1.056 nan 8.240 nan 0.000 0.492 141 I N -2.760 117.704 120.570 -0.176 0.000 2.828 141 I HA 0.523 4.697 4.170 0.006 0.000 0.302 141 I C 0.540 176.533 176.117 -0.207 0.000 1.101 141 I CA -1.147 60.015 61.300 -0.230 0.000 1.031 141 I CB 1.673 39.609 38.000 -0.107 0.000 1.231 141 I HN -0.241 nan 8.210 nan 0.000 0.427 142 H N 2.460 121.510 119.070 -0.033 0.000 2.451 142 H HA 0.413 4.972 4.556 0.005 0.000 0.294 142 H C 0.028 175.350 175.328 -0.010 0.000 1.028 142 H CA 0.778 56.806 56.048 -0.034 0.000 1.349 142 H CB 1.107 30.823 29.762 -0.077 0.000 1.444 142 H HN 0.408 nan 8.280 nan 0.000 0.538 143 V N -0.061 119.906 119.914 0.089 0.000 3.000 143 V HA 0.649 4.772 4.120 0.006 0.000 0.300 143 V C -0.965 175.161 176.094 0.055 0.000 1.251 143 V CA -0.459 61.882 62.300 0.069 0.000 0.972 143 V CB 2.161 34.040 31.823 0.093 0.000 1.065 143 V HN 0.421 nan 8.190 nan 0.000 0.431 144 G N 3.982 112.752 108.800 -0.049 0.000 2.482 144 G HA2 0.763 4.727 3.960 0.006 0.000 0.317 144 G HA3 0.763 4.727 3.960 0.006 0.000 0.317 144 G C -1.842 173.054 174.900 -0.006 0.000 1.241 144 G CA -0.505 44.627 45.100 0.055 0.000 0.967 144 G HN 0.506 nan 8.290 nan 0.000 0.482 145 F N 0.704 120.867 119.950 0.355 0.000 2.529 145 F HA 0.771 5.302 4.527 0.007 0.000 0.320 145 F C 0.602 176.677 175.800 0.459 0.000 1.118 145 F CA -0.269 57.982 58.000 0.419 0.000 0.915 145 F CB 2.803 41.972 39.000 0.282 0.000 1.161 145 F HN 0.638 nan 8.300 nan 0.000 0.445 146 S N 1.871 117.876 115.700 0.510 0.000 3.407 146 S HA 0.534 5.007 4.470 0.006 0.000 0.315 146 S C 0.324 174.848 174.600 -0.125 0.000 1.211 146 S CA -0.523 57.709 58.200 0.052 0.000 1.148 146 S CB 1.032 64.012 63.200 -0.367 0.000 1.511 146 S HN 0.649 nan 8.310 nan 0.000 0.604 147 R N -1.014 119.256 120.500 -0.385 0.000 2.306 147 R HA 0.348 4.692 4.340 0.006 0.000 0.183 147 R C -0.617 175.282 176.300 -0.668 0.000 0.937 147 R CA 0.427 56.221 56.100 -0.509 0.000 1.118 147 R CB 0.333 30.269 30.300 -0.606 0.000 1.224 147 R HN 0.427 nan 8.270 nan 0.000 0.597 148 F N 1.241 121.058 119.950 -0.221 0.000 2.550 148 F HA 0.373 4.903 4.527 0.005 0.000 0.348 148 F C -0.665 175.049 175.800 -0.143 0.000 1.219 148 F CA -1.039 56.901 58.000 -0.099 0.000 1.203 148 F CB 0.461 39.446 39.000 -0.025 0.000 1.436 148 F HN -0.186 nan 8.300 nan 0.000 0.541 149 F N 3.194 123.229 119.950 0.142 0.000 2.484 149 F HA 0.371 4.902 4.527 0.007 0.000 0.360 149 F C -1.422 174.417 175.800 0.065 0.000 1.101 149 F CA -2.051 55.990 58.000 0.069 0.000 1.251 149 F CB 0.006 39.012 39.000 0.010 0.000 1.132 149 F HN 0.184 nan 8.300 nan 0.000 0.570 150 P HA 0.131 nan 4.420 nan 0.000 0.272 150 P C -0.537 176.846 177.300 0.137 0.000 1.230 150 P CA -0.438 62.747 63.100 0.141 0.000 0.788 150 P CB 0.585 32.345 31.700 0.099 0.000 0.949 151 R N 1.639 122.194 120.500 0.091 0.000 2.389 151 R HA 0.304 4.647 4.340 0.006 0.000 0.295 151 R C 0.242 176.591 176.300 0.083 0.000 1.075 151 R CA 0.013 56.154 56.100 0.069 0.000 1.005 151 R CB 0.239 30.557 30.300 0.031 0.000 0.987 151 R HN 0.666 nan 8.270 nan 0.000 0.452 152 H N 4.426 123.482 119.070 -0.023 0.000 2.954 152 H HA 0.192 4.748 4.556 0.001 0.000 0.361 152 H C -1.961 173.338 175.328 -0.049 0.000 1.122 152 H CA -1.755 54.272 56.048 -0.035 0.000 1.217 152 H CB 2.431 32.166 29.762 -0.045 0.000 1.776 152 H HN 0.332 nan 8.280 nan 0.000 0.533 153 P HA 0.002 nan 4.420 nan 0.000 0.219 153 P C 1.085 178.456 177.300 0.118 0.000 1.150 153 P CA 1.055 64.147 63.100 -0.015 0.000 0.814 153 P CB 0.080 31.713 31.700 -0.112 0.000 0.787 154 G N -0.673 108.341 108.800 0.356 0.000 3.262 154 G HA2 0.300 4.263 3.960 0.006 0.000 0.228 154 G HA3 0.300 4.263 3.960 0.006 0.000 0.228 154 G C 0.344 175.254 174.900 0.017 0.000 1.197 154 G CA -0.063 45.136 45.100 0.166 0.000 0.819 154 G HN 0.242 nan 8.290 nan 0.000 0.531 155 I N -0.178 120.386 120.570 -0.010 0.000 2.582 155 I HA 0.282 4.455 4.170 0.006 0.000 0.292 155 I C -0.686 175.265 176.117 -0.277 0.000 1.066 155 I CA -0.733 60.452 61.300 -0.193 0.000 1.053 155 I CB 2.924 40.778 38.000 -0.243 0.000 1.241 155 I HN -0.090 nan 8.210 nan 0.000 0.421 156 E N 6.422 126.304 120.200 -0.530 0.000 2.197 156 E HA 0.498 4.851 4.350 0.006 0.000 0.281 156 E C -1.096 175.087 176.600 -0.695 0.000 0.995 156 E CA -0.603 55.437 56.400 -0.601 0.000 0.808 156 E CB 1.426 30.683 29.700 -0.738 0.000 1.093 156 E HN 0.410 nan 8.360 nan 0.000 0.394 157 I N 3.433 123.774 120.570 -0.381 0.000 2.392 157 I HA 0.288 4.461 4.170 0.006 0.000 0.295 157 I C -0.468 175.554 176.117 -0.158 0.000 0.985 157 I CA -0.932 60.202 61.300 -0.277 0.000 1.221 157 I CB 1.707 39.637 38.000 -0.117 0.000 1.366 157 I HN 0.165 nan 8.210 nan 0.000 0.467 158 V N 5.677 125.534 119.914 -0.094 0.000 2.409 158 V HA 0.189 4.312 4.120 0.006 0.000 0.290 158 V C 0.119 176.235 176.094 0.036 0.000 1.017 158 V CA -0.786 61.517 62.300 0.005 0.000 0.841 158 V CB 1.627 33.500 31.823 0.084 0.000 1.003 158 V HN 0.768 nan 8.190 nan 0.000 0.426 159 N N 5.023 123.750 118.700 0.046 0.000 2.406 159 N HA 0.125 4.868 4.740 0.006 0.000 0.265 159 N C 1.219 176.771 175.510 0.069 0.000 1.203 159 N CA -0.145 52.943 53.050 0.062 0.000 0.945 159 N CB 1.101 39.619 38.487 0.052 0.000 1.165 159 N HN 0.853 nan 8.380 nan 0.000 0.485 160 I N 1.719 122.348 120.570 0.097 0.000 2.333 160 I HA 0.230 4.404 4.170 0.006 0.000 0.246 160 I C 0.714 176.879 176.117 0.079 0.000 1.106 160 I CA 0.437 61.798 61.300 0.102 0.000 1.411 160 I CB -0.004 38.095 38.000 0.165 0.000 1.082 160 I HN 0.417 nan 8.210 nan 0.000 0.420 161 A N -0.074 122.793 122.820 0.078 0.000 2.536 161 A HA 0.680 5.004 4.320 0.006 0.000 0.293 161 A C -1.387 176.226 177.584 0.048 0.000 1.119 161 A CA -0.723 51.349 52.037 0.058 0.000 0.654 161 A CB 1.136 20.171 19.000 0.058 0.000 1.291 161 A HN 0.348 nan 8.150 nan 0.000 0.439 162 Q N -0.164 119.661 119.800 0.041 0.000 2.416 162 Q HA 0.652 4.996 4.340 0.006 0.000 0.279 162 Q C -1.327 174.697 176.000 0.041 0.000 1.101 162 Q CA -0.655 55.170 55.803 0.036 0.000 0.830 162 Q CB 2.573 31.331 28.738 0.033 0.000 1.402 162 Q HN 0.687 nan 8.270 nan 0.000 0.445 163 E N 0.740 120.968 120.200 0.047 0.000 2.314 163 E HA 0.226 4.580 4.350 0.006 0.000 0.272 163 E C -1.356 175.288 176.600 0.073 0.000 0.884 163 E CA -0.653 55.784 56.400 0.061 0.000 0.753 163 E CB 1.828 31.563 29.700 0.058 0.000 1.213 163 E HN 0.452 nan 8.360 nan 0.000 0.432 164 D N 1.440 121.889 120.400 0.081 0.000 2.363 164 D HA 0.248 4.891 4.640 0.006 0.000 0.240 164 D C -0.109 176.248 176.300 0.096 0.000 1.236 164 D CA 0.246 54.270 54.000 0.041 0.000 0.927 164 D CB 0.741 41.529 40.800 -0.020 0.000 1.150 164 D HN 0.215 nan 8.370 nan 0.000 0.458 165 L N 0.379 121.601 121.223 -0.001 0.000 2.333 165 L HA 0.439 4.782 4.340 0.006 0.000 0.269 165 L C -1.020 175.799 176.870 -0.084 0.000 1.010 165 L CA -0.880 54.012 54.840 0.087 0.000 0.818 165 L CB 1.135 43.240 42.059 0.077 0.000 1.306 165 L HN 0.289 nan 8.230 nan 0.000 0.430 166 Y N 1.401 121.752 120.300 0.084 0.000 2.421 166 Y HA 0.376 4.930 4.550 0.006 0.000 0.339 166 Y C -0.245 175.748 175.900 0.154 0.000 0.996 166 Y CA -0.717 57.447 58.100 0.108 0.000 1.046 166 Y CB 2.244 40.764 38.460 0.101 0.000 1.226 166 Y HN 0.344 nan 8.280 nan 0.000 0.445 167 L N 3.560 124.905 121.223 0.202 0.000 2.416 167 L HA 0.738 5.081 4.340 0.006 0.000 0.272 167 L C -0.348 176.620 176.870 0.164 0.000 1.161 167 L CA 0.112 55.004 54.840 0.087 0.000 0.845 167 L CB 0.305 42.271 42.059 -0.155 0.000 1.119 167 L HN 0.670 nan 8.230 nan 0.000 0.464 168 A N 5.763 128.635 122.820 0.087 0.000 2.331 168 A HA 0.782 5.105 4.320 0.006 0.000 0.320 168 A C -0.885 176.616 177.584 -0.138 0.000 1.138 168 A CA -0.011 51.974 52.037 -0.087 0.000 0.790 168 A CB 1.283 20.277 19.000 -0.009 0.000 1.206 168 A HN 1.272 nan 8.150 nan 0.000 0.470 169 V N -0.032 119.765 119.914 -0.195 0.000 3.114 169 V HA 0.613 4.737 4.120 0.006 0.000 0.308 169 V C -0.176 175.880 176.094 -0.062 0.000 1.168 169 V CA -0.956 61.303 62.300 -0.069 0.000 1.015 169 V CB 1.006 32.837 31.823 0.014 0.000 1.050 169 V HN 1.043 nan 8.190 nan 0.000 0.433 170 H N 2.139 121.173 119.070 -0.060 0.000 2.929 170 H HA 0.249 4.808 4.556 0.006 0.000 0.358 170 H C 1.676 176.987 175.328 -0.029 0.000 1.111 170 H CA 1.105 57.123 56.048 -0.049 0.000 1.409 170 H CB 0.942 30.691 29.762 -0.021 0.000 1.373 170 H HN 0.870 nan 8.280 nan 0.000 0.610 171 R N 1.835 121.950 120.500 -0.641 0.000 2.133 171 R HA -0.199 4.145 4.340 0.006 0.000 0.247 171 R C 1.558 177.782 176.300 -0.128 0.000 1.151 171 R CA 2.064 57.953 56.100 -0.352 0.000 0.971 171 R CB -0.653 29.402 30.300 -0.407 0.000 0.866 171 R HN 0.683 nan 8.270 nan 0.000 0.447 172 S N -0.306 115.386 115.700 -0.012 0.000 2.489 172 S HA -0.002 4.472 4.470 0.006 0.000 0.228 172 S C 1.352 176.011 174.600 0.098 0.000 0.995 172 S CA 0.238 58.501 58.200 0.104 0.000 0.934 172 S CB 0.318 63.651 63.200 0.222 0.000 0.771 172 S HN 0.368 nan 8.310 nan 0.000 0.522 173 Q N 2.040 121.912 119.800 0.120 0.000 2.319 173 Q HA 0.260 4.603 4.340 0.006 0.000 0.202 173 Q C 0.576 176.673 176.000 0.161 0.000 0.896 173 Q CA 0.175 56.061 55.803 0.138 0.000 0.942 173 Q CB 0.286 29.144 28.738 0.200 0.000 1.083 173 Q HN 0.738 nan 8.270 nan 0.000 0.510 174 S N -0.554 115.210 115.700 0.107 0.000 2.549 174 S HA 0.434 4.908 4.470 0.006 0.000 0.279 174 S C 1.121 175.772 174.600 0.084 0.000 1.321 174 S CA 0.547 58.817 58.200 0.117 0.000 1.054 174 S CB 1.111 64.342 63.200 0.052 0.000 0.899 174 S HN 0.484 nan 8.310 nan 0.000 0.497 175 G N 2.875 111.735 108.800 0.100 0.000 2.157 175 G HA2 -0.256 3.707 3.960 0.006 0.000 0.239 175 G HA3 -0.256 3.707 3.960 0.006 0.000 0.239 175 G C 0.526 175.400 174.900 -0.044 0.000 0.982 175 G CA 0.386 45.508 45.100 0.036 0.000 0.650 175 G HN 0.788 nan 8.290 nan 0.000 0.527 176 K N -0.757 119.571 120.400 -0.120 0.000 2.400 176 K HA 0.449 4.773 4.320 0.006 0.000 0.194 176 K C 1.326 177.502 176.600 -0.707 0.000 1.033 176 K CA 0.764 56.791 56.287 -0.433 0.000 1.021 176 K CB -0.015 32.130 32.500 -0.592 0.000 0.808 176 K HN 0.427 nan 8.250 nan 0.000 0.505 177 F N -1.048 118.921 119.950 0.032 0.000 2.729 177 F HA 0.272 4.803 4.527 0.006 0.000 0.304 177 F C 1.078 176.901 175.800 0.039 0.000 1.008 177 F CA 0.143 58.166 58.000 0.038 0.000 1.188 177 F CB 0.894 39.923 39.000 0.048 0.000 0.980 177 F HN 0.115 nan 8.300 nan 0.000 0.627 178 G N 1.689 110.614 108.800 0.207 0.000 2.615 178 G HA2 -0.323 3.640 3.960 0.006 0.000 0.218 178 G HA3 -0.323 3.640 3.960 0.006 0.000 0.218 178 G C 0.405 175.401 174.900 0.160 0.000 1.339 178 G CA 0.073 45.258 45.100 0.142 0.000 0.884 178 G HN 0.428 nan 8.290 nan 0.000 0.559 179 K N -1.502 118.973 120.400 0.126 0.000 2.361 179 K HA 0.513 4.836 4.320 0.006 0.000 0.194 179 K C 0.891 177.560 176.600 0.115 0.000 1.032 179 K CA 1.268 57.636 56.287 0.135 0.000 1.048 179 K CB 0.604 33.175 32.500 0.118 0.000 0.842 179 K HN 0.584 nan 8.250 nan 0.000 0.526 180 T N 0.455 115.062 114.554 0.089 0.000 2.906 180 T HA 0.611 4.964 4.350 0.006 0.000 0.295 180 T C -1.329 173.409 174.700 0.064 0.000 1.061 180 T CA -0.461 61.666 62.100 0.046 0.000 1.000 180 T CB 1.533 70.418 68.868 0.029 0.000 1.103 180 T HN 0.472 nan 8.240 nan 0.000 0.486 181 C N 1.634 120.951 119.300 0.027 0.000 3.321 181 C HA 0.842 5.305 4.460 0.006 0.000 0.329 181 C C -1.528 173.467 174.990 0.008 0.000 1.394 181 C CA -1.020 58.031 59.018 0.054 0.000 1.291 181 C CB 1.431 29.226 27.740 0.091 0.000 1.606 181 C HN 0.850 nan 8.230 nan 0.000 0.463 182 K N 0.124 120.541 120.400 0.030 0.000 2.295 182 K HA 0.611 4.935 4.320 0.006 0.000 0.239 182 K C 0.448 177.048 176.600 -0.000 0.000 0.991 182 K CA -0.596 55.690 56.287 -0.002 0.000 0.845 182 K CB 1.745 34.255 32.500 0.016 0.000 1.197 182 K HN 0.754 nan 8.250 nan 0.000 0.441 183 L N 1.903 123.088 121.223 -0.063 0.000 2.131 183 L HA -0.152 4.192 4.340 0.006 0.000 0.210 183 L C 2.296 179.238 176.870 0.121 0.000 1.092 183 L CA 1.879 56.661 54.840 -0.095 0.000 0.759 183 L CB -0.663 41.185 42.059 -0.351 0.000 0.903 183 L HN 0.836 nan 8.230 nan 0.000 0.435 184 A N -0.344 122.532 122.820 0.093 0.000 1.940 184 A HA -0.224 4.099 4.320 0.006 0.000 0.219 184 A C 1.846 179.514 177.584 0.140 0.000 1.176 184 A CA 1.930 54.039 52.037 0.121 0.000 0.631 184 A CB -0.627 18.420 19.000 0.078 0.000 0.814 184 A HN 0.439 nan 8.150 nan 0.000 0.446 185 D N -0.220 120.266 120.400 0.142 0.000 2.392 185 D HA -0.010 4.634 4.640 0.006 0.000 0.228 185 D C 1.109 177.563 176.300 0.256 0.000 1.003 185 D CA 0.632 54.743 54.000 0.185 0.000 0.917 185 D CB -0.106 40.825 40.800 0.217 0.000 0.890 185 D HN 0.516 nan 8.370 nan 0.000 0.532 186 L N 0.576 121.945 121.223 0.243 0.000 2.769 186 L HA 0.225 4.569 4.340 0.006 0.000 0.240 186 L C 2.067 179.040 176.870 0.172 0.000 1.163 186 L CA -0.211 54.776 54.840 0.246 0.000 0.962 186 L CB 0.153 42.377 42.059 0.276 0.000 1.258 186 L HN -0.061 nan 8.230 nan 0.000 0.513 187 R N 0.888 121.473 120.500 0.141 0.000 2.280 187 R HA 0.044 4.388 4.340 0.006 0.000 0.207 187 R C 1.497 177.812 176.300 0.025 0.000 1.043 187 R CA 1.085 57.214 56.100 0.047 0.000 1.006 187 R CB -0.176 30.157 30.300 0.054 0.000 0.885 187 R HN 0.219 nan 8.270 nan 0.000 0.467 188 A N 1.227 124.086 122.820 0.064 0.000 2.267 188 A HA 0.263 4.587 4.320 0.006 0.000 0.213 188 A C 0.542 178.164 177.584 0.063 0.000 1.192 188 A CA -0.253 51.814 52.037 0.051 0.000 0.851 188 A CB 0.608 19.640 19.000 0.054 0.000 0.881 188 A HN 0.079 nan 8.150 nan 0.000 0.494 189 V N 2.350 122.316 119.914 0.087 0.000 2.406 189 V HA 0.163 4.287 4.120 0.006 0.000 0.272 189 V C -0.322 175.790 176.094 0.029 0.000 1.043 189 V CA -0.866 61.491 62.300 0.096 0.000 0.915 189 V CB 1.126 33.038 31.823 0.149 0.000 0.988 189 V HN 0.354 nan 8.190 nan 0.000 0.466 190 E N 5.318 125.533 120.200 0.025 0.000 2.351 190 E HA 0.251 4.604 4.350 0.006 0.000 0.266 190 E C -0.629 175.974 176.600 0.004 0.000 1.031 190 E CA 0.148 56.548 56.400 -0.000 0.000 0.911 190 E CB 1.023 30.726 29.700 0.005 0.000 0.986 190 E HN 0.483 nan 8.360 nan 0.000 0.446 191 L N 2.385 123.597 121.223 -0.017 0.000 2.329 191 L HA 0.325 4.669 4.340 0.006 0.000 0.279 191 L C 0.311 177.191 176.870 0.016 0.000 1.014 191 L CA -0.549 54.293 54.840 0.003 0.000 0.814 191 L CB 1.808 43.860 42.059 -0.011 0.000 1.257 191 L HN 0.265 nan 8.230 nan 0.000 0.424 192 T N 4.410 118.997 114.554 0.054 0.000 2.756 192 T HA 0.565 4.919 4.350 0.006 0.000 0.290 192 T C 0.055 174.842 174.700 0.146 0.000 0.985 192 T CA -0.303 61.848 62.100 0.085 0.000 0.955 192 T CB 0.611 69.531 68.868 0.087 0.000 0.930 192 T HN 0.271 nan 8.240 nan 0.000 0.451 193 L N 3.411 124.703 121.223 0.115 0.000 2.421 193 L HA 0.880 5.224 4.340 0.006 0.000 0.267 193 L C -0.595 176.418 176.870 0.238 0.000 1.036 193 L CA -1.268 53.616 54.840 0.073 0.000 0.829 193 L CB 1.166 43.177 42.059 -0.080 0.000 1.437 193 L HN 0.694 nan 8.230 nan 0.000 0.488 194 F N -2.079 117.977 119.950 0.178 0.000 2.799 194 F HA 0.630 5.160 4.527 0.005 0.000 0.316 194 F C -3.144 172.830 175.800 0.289 0.000 1.155 194 F CA -1.894 56.219 58.000 0.188 0.000 0.916 194 F CB 0.331 39.422 39.000 0.151 0.000 1.294 194 F HN 0.084 nan 8.300 nan 0.000 0.447 195 P HA 0.413 nan 4.420 nan 0.000 0.281 195 P C -1.141 176.316 177.300 0.262 0.000 1.281 195 P CA -0.572 62.768 63.100 0.400 0.000 0.811 195 P CB 1.372 33.329 31.700 0.427 0.000 1.154 196 R N -1.095 119.532 120.500 0.212 0.000 2.553 196 R HA 0.704 5.047 4.340 0.006 0.000 0.263 196 R C 0.616 176.999 176.300 0.138 0.000 1.066 196 R CA -0.264 55.921 56.100 0.142 0.000 1.135 196 R CB -0.067 30.297 30.300 0.106 0.000 1.148 196 R HN 0.667 nan 8.270 nan 0.000 0.558 197 G N -1.424 107.429 108.800 0.090 0.000 3.432 197 G HA2 0.118 4.082 3.960 0.006 0.000 0.188 197 G HA3 0.118 4.082 3.960 0.006 0.000 0.188 197 G C 0.652 175.576 174.900 0.040 0.000 2.301 197 G CA 0.107 45.247 45.100 0.067 0.000 1.337 197 G HN 1.405 nan 8.290 nan 0.000 0.406 198 G N -0.046 108.775 108.800 0.035 0.000 2.352 198 G HA2 -0.168 3.795 3.960 0.006 0.000 0.204 198 G HA3 -0.168 3.795 3.960 0.006 0.000 0.204 198 G C 0.461 175.358 174.900 -0.006 0.000 1.004 198 G CA 0.851 45.956 45.100 0.009 0.000 0.648 198 G HN 0.734 nan 8.290 nan 0.000 0.491 199 R N 2.139 122.640 120.500 0.001 0.000 2.698 199 R HA 0.306 4.650 4.340 0.006 0.000 0.266 199 R C -1.899 174.393 176.300 -0.013 0.000 1.026 199 R CA -0.596 55.498 56.100 -0.010 0.000 1.102 199 R CB 0.020 30.313 30.300 -0.013 0.000 0.978 199 R HN 0.168 nan 8.270 nan 0.000 0.436 200 P HA -0.123 nan 4.420 nan 0.000 0.255 200 P C -0.903 176.388 177.300 -0.016 0.000 1.151 200 P CA 0.733 63.769 63.100 -0.106 0.000 0.767 200 P CB 0.381 32.016 31.700 -0.109 0.000 0.736 201 S N 2.383 118.064 115.700 -0.032 0.000 2.661 201 S HA 0.393 4.866 4.470 0.006 0.000 0.285 201 S C 0.598 175.323 174.600 0.209 0.000 1.138 201 S CA -0.774 57.538 58.200 0.187 0.000 0.855 201 S CB 0.911 64.219 63.200 0.179 0.000 1.136 201 S HN 0.240 nan 8.310 nan 0.000 0.484 202 F N 1.824 121.913 119.950 0.232 0.000 2.126 202 F HA -0.032 4.498 4.527 0.005 0.000 0.299 202 F C 2.457 178.229 175.800 -0.047 0.000 1.096 202 F CA 1.968 60.057 58.000 0.149 0.000 1.255 202 F CB -1.010 38.004 39.000 0.024 0.000 0.997 202 F HN 0.795 nan 8.300 nan 0.000 0.479 203 A N 0.188 122.913 122.820 -0.158 0.000 1.865 203 A HA -0.241 4.082 4.320 0.006 0.000 0.217 203 A C 2.106 179.559 177.584 -0.218 0.000 1.191 203 A CA 2.121 54.007 52.037 -0.251 0.000 0.623 203 A CB -1.156 17.795 19.000 -0.082 0.000 0.826 203 A HN 0.490 nan 8.150 nan 0.000 0.444 204 D N -0.938 119.371 120.400 -0.151 0.000 2.144 204 D HA -0.143 4.501 4.640 0.006 0.000 0.199 204 D C 1.898 178.078 176.300 -0.201 0.000 0.984 204 D CA 1.638 55.545 54.000 -0.154 0.000 0.834 204 D CB -0.207 40.502 40.800 -0.153 0.000 0.955 204 D HN 0.619 nan 8.370 nan 0.000 0.465 205 E N 0.932 120.972 120.200 -0.267 0.000 2.051 205 E HA -0.124 4.229 4.350 0.006 0.000 0.192 205 E C 2.108 178.584 176.600 -0.207 0.000 0.991 205 E CA 0.708 56.963 56.400 -0.243 0.000 0.799 205 E CB -0.196 29.433 29.700 -0.118 0.000 0.748 205 E HN -0.015 nan 8.360 nan 0.000 0.449 206 V N 0.760 120.477 119.914 -0.327 0.000 2.407 206 V HA -0.241 3.883 4.120 0.006 0.000 0.248 206 V C 2.365 178.450 176.094 -0.015 0.000 1.055 206 V CA 1.771 63.912 62.300 -0.265 0.000 1.049 206 V CB -0.449 31.127 31.823 -0.412 0.000 0.662 206 V HN 0.325 nan 8.190 nan 0.000 0.455 207 I N 0.672 121.228 120.570 -0.024 0.000 2.252 207 I HA -0.148 4.025 4.170 0.006 0.000 0.245 207 I C 2.581 178.739 176.117 0.068 0.000 1.102 207 I CA 1.670 63.006 61.300 0.059 0.000 1.385 207 I CB -0.849 37.136 38.000 -0.025 0.000 1.064 207 I HN 0.403 nan 8.210 nan 0.000 0.414 208 G N 0.977 109.770 108.800 -0.011 0.000 2.422 208 G HA2 -0.167 3.796 3.960 0.006 0.000 0.218 208 G HA3 -0.167 3.796 3.960 0.006 0.000 0.218 208 G C 1.691 176.604 174.900 0.021 0.000 1.146 208 G CA 0.403 45.501 45.100 -0.003 0.000 0.769 208 G HN 0.264 nan 8.290 nan 0.000 0.547 209 L N -0.908 120.290 121.223 -0.041 0.000 2.083 209 L HA 0.018 4.362 4.340 0.006 0.000 0.209 209 L C 2.671 179.492 176.870 -0.081 0.000 1.083 209 L CA 0.768 55.542 54.840 -0.111 0.000 0.752 209 L CB -0.502 41.419 42.059 -0.230 0.000 0.899 209 L HN 0.140 nan 8.230 nan 0.000 0.433 210 F N 0.682 120.618 119.950 -0.023 0.000 2.134 210 F HA -0.204 4.326 4.527 0.006 0.000 0.299 210 F C 2.576 178.387 175.800 0.019 0.000 1.097 210 F CA 1.413 59.410 58.000 -0.006 0.000 1.264 210 F CB -0.174 38.809 39.000 -0.029 0.000 1.001 210 F HN -0.067 nan 8.300 nan 0.000 0.479 211 K N -0.946 119.568 120.400 0.189 0.000 2.097 211 K HA -0.217 4.107 4.320 0.006 0.000 0.205 211 K C 2.119 178.778 176.600 0.099 0.000 1.050 211 K CA 1.248 57.603 56.287 0.113 0.000 0.938 211 K CB -0.495 32.047 32.500 0.070 0.000 0.718 211 K HN 0.316 nan 8.250 nan 0.000 0.442 212 H N 0.919 119.994 119.070 0.008 0.000 2.353 212 H HA -0.027 4.532 4.556 0.006 0.000 0.300 212 H C 1.439 176.763 175.328 -0.007 0.000 1.090 212 H CA 1.786 57.829 56.048 -0.008 0.000 1.327 212 H CB 0.134 29.881 29.762 -0.026 0.000 1.383 212 H HN 0.161 nan 8.280 nan 0.000 0.508 213 A N -0.075 122.870 122.820 0.207 0.000 2.238 213 A HA 0.238 4.561 4.320 0.006 0.000 0.208 213 A C 1.679 179.302 177.584 0.065 0.000 1.177 213 A CA 0.880 52.998 52.037 0.134 0.000 0.804 213 A CB -0.673 18.382 19.000 0.092 0.000 0.823 213 A HN 0.679 nan 8.150 nan 0.000 0.482 214 G N -0.557 108.276 108.800 0.054 0.000 2.272 214 G HA2 -0.219 3.745 3.960 0.006 0.000 0.280 214 G HA3 -0.219 3.745 3.960 0.006 0.000 0.280 214 G C -0.177 174.766 174.900 0.070 0.000 1.067 214 G CA 0.571 45.695 45.100 0.039 0.000 0.902 214 G HN 0.558 nan 8.290 nan 0.000 0.500 215 I N -0.234 120.410 120.570 0.125 0.000 2.582 215 I HA 0.366 4.539 4.170 0.006 0.000 0.292 215 I C 0.115 176.301 176.117 0.116 0.000 1.066 215 I CA -1.130 60.261 61.300 0.152 0.000 1.053 215 I CB 1.927 40.093 38.000 0.277 0.000 1.241 215 I HN 0.322 nan 8.210 nan 0.000 0.421 216 E N 6.654 126.869 120.200 0.024 0.000 2.152 216 E HA 0.374 4.727 4.350 0.006 0.000 0.285 216 E C -2.576 173.909 176.600 -0.191 0.000 1.043 216 E CA -1.758 54.605 56.400 -0.062 0.000 0.839 216 E CB 0.276 29.948 29.700 -0.047 0.000 1.069 216 E HN 0.221 nan 8.360 nan 0.000 0.399 217 P HA 0.170 nan 4.420 nan 0.000 0.284 217 P C -0.764 176.318 177.300 -0.364 0.000 1.258 217 P CA -0.759 61.917 63.100 -0.706 0.000 0.824 217 P CB 0.958 31.873 31.700 -1.308 0.000 1.038 218 R N 2.077 122.408 120.500 -0.282 0.000 2.230 218 R HA 0.384 4.728 4.340 0.006 0.000 0.337 218 R C -0.296 175.913 176.300 -0.152 0.000 1.063 218 R CA -0.697 55.306 56.100 -0.161 0.000 0.935 218 R CB 0.313 30.557 30.300 -0.093 0.000 1.121 218 R HN 0.405 nan 8.270 nan 0.000 0.486 219 I N 3.294 123.782 120.570 -0.138 0.000 2.287 219 I HA 0.111 4.285 4.170 0.006 0.000 0.290 219 I C 1.371 177.456 176.117 -0.054 0.000 1.069 219 I CA -0.039 61.202 61.300 -0.098 0.000 1.237 219 I CB 0.586 38.527 38.000 -0.099 0.000 1.418 219 I HN 0.669 nan 8.210 nan 0.000 0.481 220 A N 7.986 130.786 122.820 -0.033 0.000 1.968 220 A HA 0.007 4.330 4.320 0.006 0.000 0.217 220 A C 0.955 178.536 177.584 -0.005 0.000 1.169 220 A CA 0.946 52.973 52.037 -0.016 0.000 0.638 220 A CB 0.190 19.186 19.000 -0.007 0.000 0.812 220 A HN 0.792 nan 8.150 nan 0.000 0.446 221 R N -3.270 117.232 120.500 0.004 0.000 2.824 221 R HA 0.465 4.809 4.340 0.006 0.000 0.267 221 R C -2.188 174.136 176.300 0.039 0.000 1.035 221 R CA -0.819 55.293 56.100 0.019 0.000 0.887 221 R CB 0.617 30.932 30.300 0.025 0.000 1.262 221 R HN -0.060 nan 8.270 nan 0.000 0.487 222 V N 2.260 122.204 119.914 0.050 0.000 2.384 222 V HA 0.485 4.608 4.120 0.006 0.000 0.287 222 V C 0.640 176.799 176.094 0.108 0.000 1.020 222 V CA -0.571 61.779 62.300 0.084 0.000 0.850 222 V CB 1.199 33.061 31.823 0.066 0.000 0.987 222 V HN 0.622 nan 8.190 nan 0.000 0.436 223 V N 2.367 122.375 119.914 0.156 0.000 3.302 223 V HA 0.551 4.674 4.120 0.006 0.000 0.316 223 V C 1.282 177.472 176.094 0.160 0.000 1.111 223 V CA -0.124 62.253 62.300 0.129 0.000 1.029 223 V CB 1.536 33.416 31.823 0.095 0.000 1.170 223 V HN 0.885 nan 8.190 nan 0.000 0.452 224 E N 0.426 120.689 120.200 0.106 0.000 2.208 224 E HA 0.003 4.357 4.350 0.006 0.000 0.193 224 E C 0.073 176.745 176.600 0.121 0.000 0.988 224 E CA 1.132 57.601 56.400 0.114 0.000 0.828 224 E CB -0.117 29.627 29.700 0.073 0.000 0.763 224 E HN 0.986 nan 8.360 nan 0.000 0.478 225 D N -1.706 118.720 120.400 0.043 0.000 2.851 225 D HA 0.280 4.924 4.640 0.006 0.000 0.339 225 D C 0.404 176.436 176.300 -0.448 0.000 1.347 225 D CA -0.126 53.830 54.000 -0.074 0.000 0.888 225 D CB 0.334 41.069 40.800 -0.108 0.000 1.431 225 D HN -0.060 nan 8.370 nan 0.000 0.509 226 A N -0.405 121.930 122.820 -0.808 0.000 1.930 226 A HA -0.045 4.278 4.320 0.006 0.000 0.217 226 A C 1.918 179.145 177.584 -0.595 0.000 1.175 226 A CA 2.364 53.669 52.037 -1.220 0.000 0.627 226 A CB -1.297 17.180 19.000 -0.872 0.000 0.815 226 A HN 0.592 nan 8.150 nan 0.000 0.443 227 T N 0.430 114.798 114.554 -0.310 0.000 2.665 227 T HA -0.132 4.222 4.350 0.006 0.000 0.268 227 T C 2.224 176.805 174.700 -0.200 0.000 1.035 227 T CA 1.866 63.849 62.100 -0.195 0.000 1.151 227 T CB -0.495 68.322 68.868 -0.085 0.000 0.862 227 T HN 0.621 nan 8.240 nan 0.000 0.438 228 A N 1.435 124.152 122.820 -0.172 0.000 1.858 228 A HA 0.099 4.422 4.320 0.006 0.000 0.216 228 A C 2.671 180.182 177.584 -0.120 0.000 1.190 228 A CA 2.039 54.010 52.037 -0.110 0.000 0.617 228 A CB -1.235 17.729 19.000 -0.059 0.000 0.827 228 A HN 0.524 nan 8.150 nan 0.000 0.443 229 A N -0.499 122.221 122.820 -0.165 0.000 1.902 229 A HA -0.052 4.272 4.320 0.006 0.000 0.217 229 A C 2.192 179.681 177.584 -0.157 0.000 1.181 229 A CA 1.600 53.577 52.037 -0.100 0.000 0.623 229 A CB -0.602 18.383 19.000 -0.024 0.000 0.818 229 A HN 0.475 nan 8.150 nan 0.000 0.443 230 L N -0.973 120.074 121.223 -0.293 0.000 2.056 230 L HA -0.131 4.212 4.340 0.006 0.000 0.207 230 L C 3.069 179.786 176.870 -0.256 0.000 1.078 230 L CA 0.996 55.604 54.840 -0.386 0.000 0.749 230 L CB -0.457 41.162 42.059 -0.733 0.000 0.901 230 L HN 0.416 nan 8.230 nan 0.000 0.433 231 A N 0.024 122.731 122.820 -0.188 0.000 1.898 231 A HA -0.127 4.196 4.320 0.006 0.000 0.216 231 A C 2.245 179.791 177.584 -0.064 0.000 1.181 231 A CA 1.262 53.240 52.037 -0.098 0.000 0.620 231 A CB -0.643 18.315 19.000 -0.071 0.000 0.819 231 A HN 0.338 nan 8.150 nan 0.000 0.442 232 L N -0.340 120.845 121.223 -0.064 0.000 2.046 232 L HA -0.096 4.248 4.340 0.006 0.000 0.208 232 L C 1.600 178.449 176.870 -0.035 0.000 1.077 232 L CA 0.883 55.699 54.840 -0.040 0.000 0.747 232 L CB -1.082 40.962 42.059 -0.026 0.000 0.896 232 L HN 0.256 nan 8.230 nan 0.000 0.432 236 G N -0.849 107.815 108.800 -0.227 0.000 2.159 236 G HA2 0.089 4.053 3.960 0.006 0.000 0.256 236 G HA3 0.089 4.053 3.960 0.006 0.000 0.256 236 G C 1.020 175.818 174.900 -0.171 0.000 0.977 236 G CA 1.145 45.994 45.100 -0.418 0.000 0.652 236 G HN 1.946 nan 8.290 nan 0.000 0.531 237 A N -0.957 121.808 122.820 -0.093 0.000 2.348 237 A HA 0.889 5.213 4.320 0.006 0.000 0.224 237 A C 1.051 178.621 177.584 -0.023 0.000 1.227 237 A CA 1.394 53.399 52.037 -0.052 0.000 0.885 237 A CB 0.057 19.032 19.000 -0.042 0.000 0.933 237 A HN 2.279 nan 8.150 nan 0.000 0.506 238 A N -1.451 121.361 122.820 -0.013 0.000 2.586 238 A HA 0.689 5.013 4.320 0.006 0.000 0.291 238 A C -0.616 176.978 177.584 0.018 0.000 1.062 238 A CA -0.271 51.770 52.037 0.007 0.000 0.666 238 A CB 0.455 19.459 19.000 0.008 0.000 1.281 238 A HN 0.299 nan 8.150 nan 0.000 0.421 239 S N -0.264 115.452 115.700 0.026 0.000 2.600 239 S HA 0.923 5.396 4.470 0.006 0.000 0.300 239 S C -0.150 174.476 174.600 0.044 0.000 1.087 239 S CA -0.379 57.834 58.200 0.021 0.000 0.965 239 S CB 1.789 65.001 63.200 0.020 0.000 1.089 239 S HN 1.224 nan 8.310 nan 0.000 0.496 240 S N 0.245 115.982 115.700 0.061 0.000 2.720 240 S HA 0.768 5.242 4.470 0.006 0.000 0.287 240 S C -1.788 172.911 174.600 0.166 0.000 1.168 240 S CA -0.675 57.608 58.200 0.139 0.000 0.832 240 S CB 0.671 64.001 63.200 0.217 0.000 1.166 240 S HN 0.590 nan 8.310 nan 0.000 0.493 241 I N 2.107 122.815 120.570 0.231 0.000 2.498 241 I HA 0.613 4.787 4.170 0.006 0.000 0.290 241 I C -0.878 175.514 176.117 0.459 0.000 1.032 241 I CA -0.858 60.598 61.300 0.260 0.000 1.073 241 I CB 1.909 39.996 38.000 0.145 0.000 1.251 241 I HN 0.501 nan 8.210 nan 0.000 0.426 242 V N 3.770 123.950 119.914 0.443 0.000 2.971 242 V HA 0.705 4.829 4.120 0.006 0.000 0.309 242 V C -2.936 173.313 176.094 0.258 0.000 1.130 242 V CA -2.383 60.141 62.300 0.374 0.000 0.964 242 V CB 1.880 33.852 31.823 0.249 0.000 1.029 242 V HN 0.400 nan 8.190 nan 0.000 0.427 243 P HA 0.361 nan 4.420 nan 0.000 0.273 243 P C 0.853 178.188 177.300 0.058 0.000 1.250 243 P CA 0.432 63.578 63.100 0.077 0.000 0.793 243 P CB 0.793 32.453 31.700 -0.067 0.000 1.011 244 A N 0.555 123.446 122.820 0.118 0.000 1.978 244 A HA -0.192 4.132 4.320 0.006 0.000 0.220 244 A C 2.308 179.799 177.584 -0.153 0.000 1.170 244 A CA 2.150 54.193 52.037 0.011 0.000 0.636 244 A CB -1.778 17.307 19.000 0.141 0.000 0.810 244 A HN 0.504 nan 8.150 nan 0.000 0.448 245 S N -0.688 114.965 115.700 -0.078 0.000 2.359 245 S HA -0.149 4.324 4.470 0.006 0.000 0.224 245 S C 1.914 176.444 174.600 -0.116 0.000 1.035 245 S CA 1.601 59.767 58.200 -0.057 0.000 1.018 245 S CB -0.402 62.815 63.200 0.030 0.000 0.876 245 S HN 0.401 nan 8.310 nan 0.000 0.448 246 V N 1.569 121.361 119.914 -0.205 0.000 2.358 246 V HA -0.111 4.012 4.120 0.006 0.000 0.246 246 V C 2.492 178.392 176.094 -0.322 0.000 1.047 246 V CA 1.614 63.755 62.300 -0.264 0.000 1.035 246 V CB -1.067 30.547 31.823 -0.348 0.000 0.658 246 V HN 0.532 nan 8.190 nan 0.000 0.452 247 A N -0.104 122.278 122.820 -0.729 0.000 2.119 247 A HA 0.119 4.443 4.320 0.006 0.000 0.217 247 A C 2.278 179.380 177.584 -0.802 0.000 1.153 247 A CA 1.366 52.556 52.037 -1.411 0.000 0.692 247 A CB -0.482 17.388 19.000 -1.883 0.000 0.799 247 A HN 0.543 nan 8.150 nan 0.000 0.458 248 A N -0.498 122.041 122.820 -0.468 0.000 2.119 248 A HA 0.244 4.567 4.320 0.006 0.000 0.217 248 A C 0.889 178.327 177.584 -0.243 0.000 1.153 248 A CA 0.374 52.238 52.037 -0.288 0.000 0.692 248 A CB -0.321 18.566 19.000 -0.189 0.000 0.799 248 A HN 0.459 nan 8.150 nan 0.000 0.458 249 I N -0.275 120.128 120.570 -0.277 0.000 2.385 249 I HA 0.219 4.393 4.170 0.006 0.000 0.294 249 I C 0.720 176.592 176.117 -0.410 0.000 0.988 249 I CA -0.534 60.507 61.300 -0.432 0.000 1.265 249 I CB 1.311 38.889 38.000 -0.703 0.000 1.388 249 I HN 0.115 nan 8.210 nan 0.000 0.480 250 R N 6.263 126.560 120.500 -0.339 0.000 2.248 250 R HA 0.212 4.556 4.340 0.006 0.000 0.337 250 R C -1.723 174.463 176.300 -0.191 0.000 1.106 250 R CA -0.482 55.539 56.100 -0.131 0.000 0.959 250 R CB 0.360 30.616 30.300 -0.072 0.000 1.075 250 R HN 0.473 nan 8.270 nan 0.000 0.480 251 W N 6.401 127.752 121.300 0.085 0.000 2.361 251 W HA 0.355 5.019 4.660 0.005 0.000 0.309 251 W C -1.909 174.608 176.519 -0.004 0.000 1.122 251 W CA -2.599 54.770 57.345 0.039 0.000 1.208 251 W CB 0.646 30.137 29.460 0.050 0.000 1.246 251 W HN 0.471 nan 8.180 nan 0.000 0.490 252 P HA 0.004 nan 4.420 nan 0.000 0.268 252 P C 0.076 177.409 177.300 0.055 0.000 1.204 252 P CA 0.611 63.762 63.100 0.085 0.000 0.768 252 P CB 0.674 32.415 31.700 0.068 0.000 0.842 253 D N -0.320 120.058 120.400 -0.036 0.000 2.946 253 D HA -0.168 4.475 4.640 0.006 0.000 0.202 253 D C -0.039 176.109 176.300 -0.253 0.000 1.068 253 D CA 1.124 55.014 54.000 -0.184 0.000 1.011 253 D CB -1.594 39.143 40.800 -0.105 0.000 1.105 253 D HN 0.354 nan 8.370 nan 0.000 0.425 254 I N 0.566 121.049 120.570 -0.145 0.000 2.404 254 I HA 0.580 4.753 4.170 0.006 0.000 0.293 254 I C 0.407 176.313 176.117 -0.352 0.000 0.992 254 I CA -0.707 60.425 61.300 -0.279 0.000 1.149 254 I CB 1.885 39.689 38.000 -0.326 0.000 1.315 254 I HN 0.010 nan 8.210 nan 0.000 0.446 255 A N 6.143 128.715 122.820 -0.414 0.000 2.355 255 A HA 0.884 5.208 4.320 0.006 0.000 0.324 255 A C -1.190 176.113 177.584 -0.468 0.000 1.117 255 A CA -0.353 51.507 52.037 -0.296 0.000 0.785 255 A CB 0.805 19.747 19.000 -0.096 0.000 1.254 255 A HN 0.543 nan 8.150 nan 0.000 0.453 256 F N 0.190 120.187 119.950 0.078 0.000 2.561 256 F HA 0.722 5.252 4.527 0.006 0.000 0.321 256 F C 0.507 176.415 175.800 0.181 0.000 1.065 256 F CA -0.349 57.725 58.000 0.124 0.000 0.934 256 F CB 2.599 41.656 39.000 0.095 0.000 1.215 256 F HN 0.716 nan 8.300 nan 0.000 0.471 257 A N 2.365 125.423 122.820 0.396 0.000 2.402 257 A HA 0.615 4.939 4.320 0.006 0.000 0.291 257 A C -0.807 176.850 177.584 0.122 0.000 1.051 257 A CA -0.827 51.357 52.037 0.244 0.000 0.716 257 A CB 1.189 20.262 19.000 0.121 0.000 1.223 257 A HN 0.846 nan 8.150 nan 0.000 0.425 258 R N 2.598 123.057 120.500 -0.068 0.000 2.522 258 R HA 0.296 4.640 4.340 0.006 0.000 0.284 258 R C -0.719 175.407 176.300 -0.290 0.000 1.032 258 R CA 0.094 55.852 56.100 -0.570 0.000 1.049 258 R CB 0.050 30.036 30.300 -0.522 0.000 0.956 258 R HN 0.642 nan 8.270 nan 0.000 0.422 259 I N 5.659 126.048 120.570 -0.302 0.000 2.337 259 I HA 0.091 4.265 4.170 0.006 0.000 0.291 259 I C -0.114 175.904 176.117 -0.165 0.000 1.046 259 I CA -0.600 60.593 61.300 -0.178 0.000 1.324 259 I CB 1.331 39.234 38.000 -0.161 0.000 1.409 259 I HN 0.339 nan 8.210 nan 0.000 0.494 260 V N 5.928 125.774 119.914 -0.113 0.000 2.546 260 V HA 0.788 4.912 4.120 0.006 0.000 0.284 260 V C 0.605 176.653 176.094 -0.077 0.000 1.050 260 V CA -0.101 62.147 62.300 -0.087 0.000 0.981 260 V CB 1.067 32.859 31.823 -0.052 0.000 0.990 260 V HN 1.030 nan 8.190 nan 0.000 0.474 261 G N 2.543 111.300 108.800 -0.070 0.000 2.351 261 G HA2 0.187 4.151 3.960 0.006 0.000 0.296 261 G HA3 0.187 4.151 3.960 0.006 0.000 0.296 261 G C 0.054 174.916 174.900 -0.063 0.000 1.685 261 G CA -0.056 45.007 45.100 -0.062 0.000 0.936 261 G HN 0.539 nan 8.290 nan 0.000 0.714 262 T N 0.470 114.997 114.554 -0.045 0.000 2.833 262 T HA -0.140 4.213 4.350 0.006 0.000 0.269 262 T C 2.324 176.988 174.700 -0.059 0.000 1.054 262 T CA 1.756 63.833 62.100 -0.038 0.000 1.135 262 T CB 0.014 68.872 68.868 -0.017 0.000 0.869 262 T HN 0.510 nan 8.240 nan 0.000 0.466 263 R N 1.221 121.658 120.500 -0.105 0.000 2.246 263 R HA 0.112 4.456 4.340 0.006 0.000 0.199 263 R C 0.279 176.488 176.300 -0.152 0.000 0.984 263 R CA 0.223 56.227 56.100 -0.160 0.000 1.015 263 R CB -0.119 29.977 30.300 -0.340 0.000 0.930 263 R HN 0.171 nan 8.270 nan 0.000 0.475 264 V N 2.833 122.665 119.914 -0.137 0.000 2.229 264 V HA 0.241 4.364 4.120 0.006 0.000 0.245 264 V C -0.192 175.865 176.094 -0.062 0.000 1.243 264 V CA 0.286 62.511 62.300 -0.124 0.000 1.176 264 V CB -0.508 31.227 31.823 -0.148 0.000 1.323 264 V HN 0.202 nan 8.190 nan 0.000 0.499 265 K N 2.197 122.585 120.400 -0.021 0.000 2.575 265 K HA 0.774 5.097 4.320 0.006 0.000 0.279 265 K C -1.738 174.911 176.600 0.081 0.000 0.969 265 K CA -0.811 55.492 56.287 0.027 0.000 0.868 265 K CB 3.202 35.710 32.500 0.012 0.000 1.457 265 K HN 0.122 nan 8.250 nan 0.000 0.426 266 V N 2.565 122.540 119.914 0.101 0.000 2.760 266 V HA 0.483 4.607 4.120 0.006 0.000 0.309 266 V C -2.434 173.675 176.094 0.025 0.000 1.077 266 V CA -1.952 60.422 62.300 0.123 0.000 0.910 266 V CB 2.570 34.541 31.823 0.246 0.000 1.008 266 V HN 0.654 nan 8.190 nan 0.000 0.424 267 P HA 0.476 nan 4.420 nan 0.000 0.279 267 P C -1.130 176.116 177.300 -0.090 0.000 1.252 267 P CA -0.394 62.663 63.100 -0.071 0.000 0.811 267 P CB 1.574 33.217 31.700 -0.096 0.000 1.035 268 I N 1.210 121.783 120.570 0.005 0.000 2.389 268 I HA 0.279 4.452 4.170 0.006 0.000 0.288 268 I C 0.449 176.646 176.117 0.133 0.000 0.999 268 I CA -0.359 60.988 61.300 0.077 0.000 1.129 268 I CB 1.780 39.861 38.000 0.134 0.000 1.288 268 I HN 0.408 nan 8.210 nan 0.000 0.444 269 S N 4.811 120.623 115.700 0.186 0.000 2.667 269 S HA 0.808 5.281 4.470 0.006 0.000 0.292 269 S C -0.602 174.132 174.600 0.224 0.000 1.126 269 S CA -0.810 57.514 58.200 0.207 0.000 0.881 269 S CB 2.258 65.589 63.200 0.219 0.000 1.132 269 S HN 0.816 nan 8.310 nan 0.000 0.492 270 C N 0.180 119.437 119.300 -0.072 0.000 2.797 270 C HA 0.915 5.378 4.460 0.006 0.000 0.306 270 C C -0.600 174.112 174.990 -0.463 0.000 1.207 270 C CA -1.090 57.641 59.018 -0.479 0.000 1.507 270 C CB -0.218 26.824 27.740 -1.164 0.000 2.028 270 C HN 1.125 nan 8.230 nan 0.000 0.475 271 I N 0.539 120.725 120.570 -0.641 0.000 2.740 271 I HA 1.037 5.211 4.170 0.006 0.000 0.303 271 I C -0.798 175.146 176.117 -0.287 0.000 1.044 271 I CA -0.822 60.086 61.300 -0.652 0.000 1.064 271 I CB 2.008 39.425 38.000 -0.971 0.000 1.249 271 I HN 0.865 nan 8.210 nan 0.000 0.433 272 F N 0.393 120.198 119.950 -0.241 0.000 2.693 272 F HA 0.576 5.105 4.527 0.003 0.000 0.309 272 F C -0.679 175.050 175.800 -0.117 0.000 1.129 272 F CA -1.211 56.702 58.000 -0.144 0.000 0.948 272 F CB 1.226 40.179 39.000 -0.078 0.000 1.315 272 F HN 0.575 nan 8.300 nan 0.000 0.447 273 R N 2.331 122.904 120.500 0.122 0.000 2.370 273 R HA 0.170 4.514 4.340 0.006 0.000 0.309 273 R C 0.856 177.270 176.300 0.190 0.000 1.059 273 R CA -0.157 55.974 56.100 0.053 0.000 0.981 273 R CB 0.866 31.184 30.300 0.029 0.000 0.972 273 R HN 0.961 nan 8.270 nan 0.000 0.437 274 K N 2.359 122.825 120.400 0.110 0.000 2.365 274 K HA -0.078 4.246 4.320 0.006 0.000 0.199 274 K C 0.195 176.868 176.600 0.122 0.000 1.045 274 K CA 0.757 57.155 56.287 0.184 0.000 0.962 274 K CB 0.233 32.782 32.500 0.081 0.000 0.759 274 K HN 0.561 nan 8.250 nan 0.000 0.469 275 E N 1.238 121.485 120.200 0.078 0.000 2.249 275 E HA 0.042 4.395 4.350 0.006 0.000 0.280 275 E C -0.981 175.650 176.600 0.051 0.000 1.016 275 E CA -0.187 56.245 56.400 0.054 0.000 0.830 275 E CB 0.720 30.443 29.700 0.038 0.000 1.081 275 E HN -0.016 nan 8.360 nan 0.000 0.395 276 K N 2.689 123.112 120.400 0.038 0.000 3.257 276 K HA -0.230 4.093 4.320 0.006 0.000 0.270 276 K C -0.690 175.928 176.600 0.029 0.000 0.984 276 K CA 0.466 56.770 56.287 0.029 0.000 0.739 276 K CB -0.948 31.569 32.500 0.028 0.000 1.351 276 K HN 0.630 nan 8.250 nan 0.000 0.463 277 Q N 1.138 120.951 119.800 0.020 0.000 2.296 277 Q HA 0.146 4.490 4.340 0.006 0.000 0.263 277 Q C -1.943 174.034 176.000 -0.040 0.000 1.026 277 Q CA -1.773 54.025 55.803 -0.009 0.000 0.912 277 Q CB 0.559 29.277 28.738 -0.033 0.000 1.198 277 Q HN 0.127 nan 8.270 nan 0.000 0.407 278 P HA 0.006 nan 4.420 nan 0.000 0.269 278 P C -2.089 175.146 177.300 -0.108 0.000 1.215 278 P CA -1.223 61.825 63.100 -0.086 0.000 0.780 278 P CB 0.179 31.806 31.700 -0.122 0.000 0.898 279 P HA -0.179 nan 4.420 nan 0.000 0.217 279 P C 1.479 178.762 177.300 -0.029 0.000 1.148 279 P CA 0.942 64.019 63.100 -0.038 0.000 0.828 279 P CB -0.013 31.678 31.700 -0.014 0.000 0.783 280 I N -0.584 119.948 120.570 -0.063 0.000 2.315 280 I HA -0.185 3.988 4.170 0.006 0.000 0.248 280 I C 2.134 178.222 176.117 -0.047 0.000 1.117 280 I CA 1.089 62.385 61.300 -0.007 0.000 1.404 280 I CB -0.964 37.019 38.000 -0.029 0.000 1.071 280 I HN -0.199 nan 8.210 nan 0.000 0.419 281 L N 0.898 121.995 121.223 -0.211 0.000 2.056 281 L HA 0.033 4.376 4.340 0.006 0.000 0.207 281 L C 2.470 179.267 176.870 -0.122 0.000 1.078 281 L CA 2.156 56.878 54.840 -0.195 0.000 0.749 281 L CB -1.325 40.572 42.059 -0.271 0.000 0.901 281 L HN 0.237 nan 8.230 nan 0.000 0.433 282 A N -0.395 122.360 122.820 -0.108 0.000 1.940 282 A HA -0.253 4.071 4.320 0.006 0.000 0.219 282 A C 2.450 180.018 177.584 -0.026 0.000 1.176 282 A CA 1.788 53.769 52.037 -0.094 0.000 0.631 282 A CB -0.607 18.358 19.000 -0.059 0.000 0.814 282 A HN 0.459 nan 8.150 nan 0.000 0.446 283 R N -1.396 119.141 120.500 0.062 0.000 2.120 283 R HA -0.070 4.274 4.340 0.006 0.000 0.234 283 R C 1.695 178.165 176.300 0.283 0.000 1.123 283 R CA 1.630 57.839 56.100 0.182 0.000 0.975 283 R CB -0.719 29.742 30.300 0.269 0.000 0.866 283 R HN 0.535 nan 8.270 nan 0.000 0.446 284 F N -0.603 119.342 119.950 -0.008 0.000 2.187 284 F HA -0.032 4.498 4.527 0.006 0.000 0.295 284 F C 1.816 177.548 175.800 -0.114 0.000 1.091 284 F CA 0.991 58.859 58.000 -0.220 0.000 1.308 284 F CB -0.342 38.312 39.000 -0.577 0.000 1.030 284 F HN -0.181 nan 8.300 nan 0.000 0.487 285 V N 0.991 120.786 119.914 -0.199 0.000 2.343 285 V HA -0.316 3.807 4.120 0.006 0.000 0.247 285 V C 2.454 178.418 176.094 -0.216 0.000 1.051 285 V CA 2.286 64.375 62.300 -0.352 0.000 1.036 285 V CB -0.757 30.720 31.823 -0.576 0.000 0.654 285 V HN 0.503 nan 8.190 nan 0.000 0.451 286 E N -0.546 119.579 120.200 -0.126 0.000 2.204 286 E HA -0.307 4.047 4.350 0.006 0.000 0.195 286 E C 2.034 178.580 176.600 -0.090 0.000 0.990 286 E CA 1.814 58.166 56.400 -0.079 0.000 0.821 286 E CB -0.220 29.455 29.700 -0.041 0.000 0.750 286 E HN 0.811 nan 8.360 nan 0.000 0.477 287 H N -0.864 118.121 119.070 -0.142 0.000 2.436 287 H HA 0.012 4.571 4.556 0.005 0.000 0.294 287 H C 1.990 177.181 175.328 -0.229 0.000 1.048 287 H CA 1.196 57.158 56.048 -0.143 0.000 1.353 287 H CB 0.438 30.159 29.762 -0.068 0.000 1.414 287 H HN 0.019 nan 8.280 nan 0.000 0.536 288 V N 0.770 120.546 119.914 -0.230 0.000 2.427 288 V HA -0.147 3.976 4.120 0.006 0.000 0.248 288 V C 1.420 177.483 176.094 -0.052 0.000 1.051 288 V CA 1.261 63.450 62.300 -0.186 0.000 1.048 288 V CB -0.245 31.431 31.823 -0.245 0.000 0.666 288 V HN 0.301 nan 8.190 nan 0.000 0.456 289 R N 0.000 120.467 120.500 -0.055 0.000 2.786 289 R HA 0.000 4.344 4.340 0.006 0.000 0.208 289 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 289 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535