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 3n99_1_X DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY L 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.353 175.328 0.042 0.000 0.993 0 H CA 0.000 56.050 56.048 0.003 0.000 1.023 0 H CB 0.000 29.764 29.762 0.004 0.000 1.292 1 M N 1.737 121.468 119.600 0.217 0.000 2.243 1 M HA 0.288 4.768 4.480 0.000 0.000 0.341 1 M C 0.781 177.175 176.300 0.158 0.000 1.130 1 M CA 0.003 55.419 55.300 0.192 0.000 1.162 1 M CB 0.694 33.436 32.600 0.237 0.000 1.497 1 M HN 0.221 nan 8.290 nan 0.000 0.456 2 R N 1.702 122.276 120.500 0.123 0.000 2.370 2 R HA 0.150 4.490 4.340 0.000 0.000 0.309 2 R C 0.020 176.365 176.300 0.074 0.000 1.059 2 R CA 0.212 56.361 56.100 0.082 0.000 0.981 2 R CB 0.154 30.483 30.300 0.048 0.000 0.972 2 R HN 0.737 nan 8.270 nan 0.000 0.437 3 T N -0.974 113.612 114.554 0.054 0.000 2.901 3 T HA 0.187 4.537 4.350 0.000 0.000 0.293 3 T C 0.434 175.140 174.700 0.011 0.000 1.084 3 T CA -1.139 60.971 62.100 0.017 0.000 1.008 3 T CB 1.436 70.297 68.868 -0.012 0.000 1.170 3 T HN 0.576 nan 8.240 nan 0.000 0.509 4 N N 0.533 119.227 118.700 -0.010 0.000 2.389 4 N HA 0.027 4.767 4.740 0.000 0.000 0.237 4 N C 1.136 176.659 175.510 0.021 0.000 1.148 4 N CA -0.522 52.532 53.050 0.005 0.000 0.854 4 N CB -0.141 38.343 38.487 -0.005 0.000 1.115 4 N HN 0.931 nan 8.380 nan 0.000 0.492 5 K N -0.113 120.304 120.400 0.028 0.000 2.152 5 K HA -0.156 4.164 4.320 0.000 0.000 0.206 5 K C 0.191 176.898 176.600 0.179 0.000 1.048 5 K CA 1.360 57.693 56.287 0.077 0.000 0.933 5 K CB -0.057 32.489 32.500 0.077 0.000 0.721 5 K HN -0.083 nan 8.250 nan 0.000 0.447 6 D N 1.054 121.531 120.400 0.127 0.000 2.312 6 D HA -0.043 4.597 4.640 0.000 0.000 0.211 6 D C 1.501 177.859 176.300 0.096 0.000 0.964 6 D CA 0.726 54.795 54.000 0.115 0.000 0.877 6 D CB 0.072 40.916 40.800 0.074 0.000 0.924 6 D HN 0.348 nan 8.370 nan 0.000 0.515 7 R N -0.186 120.363 120.500 0.082 0.000 2.310 7 R HA 0.188 4.528 4.340 0.000 0.000 0.202 7 R C 0.559 176.910 176.300 0.085 0.000 0.933 7 R CA -0.062 56.078 56.100 0.066 0.000 1.054 7 R CB 0.325 30.650 30.300 0.041 0.000 0.985 7 R HN 0.115 nan 8.270 nan 0.000 0.489 8 L N 1.198 122.505 121.223 0.140 0.000 2.417 8 L HA 0.179 4.519 4.340 0.000 0.000 0.268 8 L C 0.115 177.111 176.870 0.210 0.000 1.158 8 L CA -0.500 54.446 54.840 0.177 0.000 0.819 8 L CB 1.055 43.249 42.059 0.226 0.000 1.112 8 L HN -0.193 nan 8.230 nan 0.000 0.458 9 V N 3.170 123.187 119.914 0.171 0.000 2.407 9 V HA 0.342 4.462 4.120 0.000 0.000 0.278 9 V C 0.254 176.457 176.094 0.181 0.000 1.037 9 V CA -0.541 61.836 62.300 0.128 0.000 0.900 9 V CB 1.352 33.222 31.823 0.079 0.000 0.983 9 V HN 0.670 nan 8.190 nan 0.000 0.459 10 R N 4.660 125.212 120.500 0.088 0.000 2.346 10 R HA 0.770 5.110 4.340 0.000 0.000 0.311 10 R C -1.273 175.042 176.300 0.025 0.000 0.983 10 R CA -0.466 55.661 56.100 0.045 0.000 0.880 10 R CB 1.273 31.447 30.300 -0.210 0.000 1.100 10 R HN 0.785 nan 8.270 nan 0.000 0.453 11 I N 2.319 122.921 120.570 0.053 0.000 2.827 11 I HA 0.202 4.372 4.170 0.000 0.000 0.298 11 I C -0.762 175.381 176.117 0.042 0.000 1.235 11 I CA -0.606 60.718 61.300 0.040 0.000 1.021 11 I CB 2.489 40.516 38.000 0.046 0.000 1.259 11 I HN 0.820 nan 8.210 nan 0.000 0.427 12 S N 5.928 121.645 115.700 0.029 0.000 2.488 12 S HA 0.489 4.959 4.470 0.000 0.000 0.278 12 S C -0.663 173.958 174.600 0.036 0.000 1.259 12 S CA -0.515 57.704 58.200 0.031 0.000 1.061 12 S CB 0.877 64.091 63.200 0.022 0.000 0.910 12 S HN 0.364 nan 8.310 nan 0.000 0.491 13 V N 4.964 124.903 119.914 0.042 0.000 2.376 13 V HA 0.448 4.568 4.120 0.000 0.000 0.287 13 V C -0.035 176.083 176.094 0.040 0.000 1.015 13 V CA -0.791 61.534 62.300 0.042 0.000 0.834 13 V CB 1.451 33.303 31.823 0.049 0.000 1.001 13 V HN 0.868 nan 8.190 nan 0.000 0.428 14 V N 5.366 125.299 119.914 0.033 0.000 2.617 14 V HA 1.020 5.140 4.120 0.000 0.000 0.298 14 V C 0.458 176.569 176.094 0.029 0.000 1.048 14 V CA 0.759 63.077 62.300 0.030 0.000 0.964 14 V CB 1.465 33.302 31.823 0.023 0.000 1.004 14 V HN 0.987 nan 8.190 nan 0.000 0.466 15 G N 4.719 113.536 108.800 0.027 0.000 2.706 15 G HA2 0.697 4.657 3.960 0.000 0.000 0.307 15 G HA3 0.697 4.657 3.960 0.000 0.000 0.307 15 G C -1.384 173.523 174.900 0.011 0.000 1.307 15 G CA -0.185 44.927 45.100 0.020 0.000 0.790 15 G HN 1.010 nan 8.290 nan 0.000 0.503 16 E N -1.125 119.074 120.200 -0.003 0.000 2.390 16 E HA 0.531 4.881 4.350 0.000 0.000 0.277 16 E C -1.012 175.563 176.600 -0.042 0.000 0.939 16 E CA -1.006 55.385 56.400 -0.016 0.000 0.769 16 E CB 2.147 31.837 29.700 -0.016 0.000 1.251 16 E HN 0.419 nan 8.360 nan 0.000 0.450 17 I N 1.819 122.360 120.570 -0.049 0.000 2.668 17 I HA 0.102 4.272 4.170 0.000 0.000 0.285 17 I C 0.487 176.541 176.117 -0.106 0.000 1.168 17 I CA 0.152 61.405 61.300 -0.079 0.000 1.424 17 I CB 0.431 38.385 38.000 -0.078 0.000 1.377 17 I HN 0.619 nan 8.210 nan 0.000 0.560 18 A N 9.872 132.586 122.820 -0.177 0.000 2.340 18 A HA 0.577 4.897 4.320 0.000 0.000 0.268 18 A C -2.203 175.295 177.584 -0.142 0.000 1.100 18 A CA -1.353 50.564 52.037 -0.200 0.000 0.803 18 A CB -0.011 18.703 19.000 -0.477 0.000 1.043 18 A HN 0.473 nan 8.150 nan 0.000 0.488 19 P HA 0.296 nan 4.420 nan 0.000 0.274 19 P C -0.157 177.121 177.300 -0.036 0.000 1.246 19 P CA -0.063 63.008 63.100 -0.048 0.000 0.795 19 P CB 0.630 32.317 31.700 -0.022 0.000 1.006 20 A N 2.610 125.413 122.820 -0.027 0.000 2.546 20 A HA 0.094 4.414 4.320 0.000 0.000 0.243 20 A C 0.332 177.920 177.584 0.006 0.000 1.063 20 A CA 0.485 52.517 52.037 -0.009 0.000 0.757 20 A CB -0.619 18.374 19.000 -0.010 0.000 0.991 20 A HN 0.439 nan 8.150 nan 0.000 0.503 21 K N 1.651 122.064 120.400 0.022 0.000 2.259 21 K HA 0.739 5.059 4.320 0.000 0.000 0.252 21 K C -1.040 175.554 176.600 -0.011 0.000 0.936 21 K CA -0.247 56.047 56.287 0.011 0.000 0.810 21 K CB 2.061 34.578 32.500 0.027 0.000 1.143 21 K HN 0.780 nan 8.250 nan 0.000 0.427 22 M N 2.050 121.637 119.600 -0.023 0.000 2.255 22 M HA 0.296 4.776 4.480 0.000 0.000 0.275 22 M C 0.183 176.462 176.300 -0.036 0.000 1.050 22 M CA -0.448 54.832 55.300 -0.032 0.000 0.978 22 M CB 2.365 34.946 32.600 -0.032 0.000 1.761 22 M HN 0.474 nan 8.290 nan 0.000 0.479 23 R N 0.329 120.805 120.500 -0.039 0.000 2.276 23 R HA 0.195 4.535 4.340 0.000 0.000 0.196 23 R C 0.397 176.682 176.300 -0.024 0.000 0.961 23 R CA 0.312 56.393 56.100 -0.033 0.000 1.024 23 R CB 0.627 30.904 30.300 -0.039 0.000 0.940 23 R HN 0.608 nan 8.270 nan 0.000 0.480 24 S N -0.989 114.695 115.700 -0.027 0.000 2.550 24 S HA 0.290 4.760 4.470 0.000 0.000 0.270 24 S C -2.281 172.271 174.600 -0.079 0.000 1.145 24 S CA -1.460 56.721 58.200 -0.031 0.000 0.852 24 S CB 1.851 65.067 63.200 0.027 0.000 1.119 24 S HN -0.168 nan 8.310 nan 0.000 0.465 25 P HA 0.042 nan 4.420 nan 0.000 0.222 25 P C -0.354 176.795 177.300 -0.252 0.000 1.147 25 P CA 0.944 63.882 63.100 -0.271 0.000 0.790 25 P CB -0.182 31.242 31.700 -0.460 0.000 0.780 26 Y N 0.072 120.375 120.300 0.004 0.000 2.308 26 Y HA 0.334 4.884 4.550 0.000 0.000 0.329 26 Y C 1.036 176.940 175.900 0.006 0.000 1.111 26 Y CA -0.827 57.278 58.100 0.008 0.000 1.179 26 Y CB 0.850 39.315 38.460 0.008 0.000 1.201 26 Y HN -0.237 nan 8.280 nan 0.000 0.483 27 S N 2.131 117.945 115.700 0.191 0.000 2.489 27 S HA 0.538 5.008 4.470 0.000 0.000 0.291 27 S C -0.641 174.017 174.600 0.097 0.000 1.151 27 S CA -0.837 57.430 58.200 0.112 0.000 1.082 27 S CB 1.077 64.329 63.200 0.088 0.000 1.019 27 S HN 0.339 nan 8.310 nan 0.000 0.492 28 V N 3.787 123.741 119.914 0.066 0.000 2.407 28 V HA 0.377 4.497 4.120 0.000 0.000 0.278 28 V C 0.952 177.074 176.094 0.047 0.000 1.037 28 V CA -0.727 61.599 62.300 0.043 0.000 0.900 28 V CB 1.020 32.865 31.823 0.036 0.000 0.983 28 V HN 1.034 nan 8.190 nan 0.000 0.459 29 T N 0.645 115.222 114.554 0.039 0.000 2.816 29 T HA 0.145 4.495 4.350 0.000 0.000 0.282 29 T C 1.470 176.198 174.700 0.047 0.000 0.993 29 T CA 0.248 62.375 62.100 0.046 0.000 0.994 29 T CB 1.228 70.119 68.868 0.038 0.000 1.025 29 T HN 0.852 nan 8.240 nan 0.000 0.529 30 T N -1.672 112.915 114.554 0.055 0.000 2.962 30 T HA -0.044 4.306 4.350 0.000 0.000 0.270 30 T C 1.227 175.949 174.700 0.037 0.000 1.088 30 T CA 0.992 63.125 62.100 0.054 0.000 1.127 30 T CB -0.496 68.407 68.868 0.059 0.000 0.883 30 T HN 0.670 nan 8.240 nan 0.000 0.493 31 E N 1.086 121.304 120.200 0.030 0.000 2.502 31 E HA 0.359 4.709 4.350 0.000 0.000 0.194 31 E C 1.504 178.110 176.600 0.011 0.000 1.062 31 E CA 0.520 56.931 56.400 0.019 0.000 0.867 31 E CB -0.481 29.229 29.700 0.016 0.000 0.888 31 E HN 0.660 nan 8.360 nan 0.000 0.510 32 G N 1.239 110.046 108.800 0.011 0.000 2.160 32 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 32 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 32 G C 0.427 175.315 174.900 -0.019 0.000 1.022 32 G CA 0.618 45.718 45.100 -0.001 0.000 0.741 32 G HN 0.389 nan 8.290 nan 0.000 0.508 33 T N -2.863 111.681 114.554 -0.017 0.000 2.948 33 T HA 0.836 5.186 4.350 0.000 0.000 0.285 33 T C 0.262 174.934 174.700 -0.048 0.000 1.019 33 T CA -0.276 61.801 62.100 -0.038 0.000 1.013 33 T CB 2.591 71.448 68.868 -0.019 0.000 1.117 33 T HN 1.624 nan 8.240 nan 0.000 0.533 34 V N -0.811 119.044 119.914 -0.098 0.000 2.715 34 V HA 0.855 4.975 4.120 0.000 0.000 0.310 34 V C -0.586 175.516 176.094 0.013 0.000 1.054 34 V CA -1.246 60.990 62.300 -0.107 0.000 0.928 34 V CB 1.330 32.879 31.823 -0.458 0.000 1.007 34 V HN 1.040 nan 8.190 nan 0.000 0.437 35 R N 2.160 122.741 120.500 0.135 0.000 2.725 35 R HA 0.736 5.076 4.340 0.000 0.000 0.277 35 R C -1.706 174.729 176.300 0.225 0.000 0.987 35 R CA -0.846 55.349 56.100 0.159 0.000 0.901 35 R CB 2.760 33.122 30.300 0.103 0.000 1.207 35 R HN 0.656 nan 8.270 nan 0.000 0.463 36 V N 5.180 125.201 119.914 0.178 0.000 2.304 36 V HA 0.421 4.541 4.120 0.000 0.000 0.269 36 V C 0.052 176.186 176.094 0.067 0.000 1.036 36 V CA -0.299 62.059 62.300 0.096 0.000 0.840 36 V CB 0.283 32.130 31.823 0.040 0.000 1.036 36 V HN 0.575 nan 8.190 nan 0.000 0.466 37 I N 2.795 123.401 120.570 0.060 0.000 2.994 37 I HA 0.745 4.915 4.170 0.000 0.000 0.306 37 I C -2.907 173.236 176.117 0.043 0.000 1.195 37 I CA -2.809 58.526 61.300 0.059 0.000 1.001 37 I CB 2.367 40.413 38.000 0.077 0.000 1.244 37 I HN 0.254 nan 8.210 nan 0.000 0.437 38 P HA 0.281 nan 4.420 nan 0.000 0.269 38 P C -0.263 177.054 177.300 0.028 0.000 1.215 38 P CA -0.193 62.922 63.100 0.026 0.000 0.780 38 P CB 1.197 32.910 31.700 0.022 0.000 0.898 39 V N 1.082 121.006 119.914 0.017 0.000 7.034 39 V HA 0.355 4.475 4.120 0.000 0.000 0.237 39 V C 0.497 176.603 176.094 0.019 0.000 1.632 39 V CA -0.387 61.928 62.300 0.025 0.000 0.733 39 V CB -0.653 31.176 31.823 0.011 0.000 1.824 39 V HN 0.361 nan 8.190 nan 0.000 0.333 40 L N -0.264 120.974 121.223 0.025 0.000 0.000 40 L HA 1.050 5.390 4.340 0.000 0.000 0.000 40 L C 0.396 177.313 176.870 0.078 0.000 0.000 40 L CA 0.263 55.139 54.840 0.061 0.000 0.000 40 L CB 0.090 42.200 42.059 0.084 0.000 0.000 40 L HN 1.130 nan 8.230 nan 0.000 0.000 41 G N -2.134 106.745 108.800 0.132 0.000 2.728 41 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 41 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 41 G C 0.165 175.022 174.900 -0.072 0.000 1.342 41 G CA -0.348 44.775 45.100 0.038 0.000 0.866 41 G HN 2.586 nan 8.290 nan 0.000 0.534 42 G N -1.687 107.036 108.800 -0.129 0.000 2.796 42 G HA2 0.178 4.138 3.960 0.000 0.000 0.226 42 G HA3 0.178 4.138 3.960 0.000 0.000 0.226 42 G C -0.033 174.749 174.900 -0.196 0.000 1.381 42 G CA 0.148 45.163 45.100 -0.142 0.000 0.867 42 G HN 1.771 nan 8.290 nan 0.000 0.552 43 I N 1.210 121.614 120.570 -0.277 0.000 2.301 43 I HA 0.325 4.495 4.170 0.000 0.000 0.292 43 I C 0.692 176.438 176.117 -0.618 0.000 1.046 43 I CA -0.160 60.865 61.300 -0.457 0.000 1.282 43 I CB 1.268 38.902 38.000 -0.610 0.000 1.409 43 I HN 0.416 nan 8.210 nan 0.000 0.484 44 T N 6.194 120.496 114.554 -0.420 0.000 2.727 44 T HA 0.181 4.531 4.350 0.000 0.000 0.298 44 T C 0.762 175.273 174.700 -0.316 0.000 0.942 44 T CA -0.106 61.799 62.100 -0.325 0.000 0.997 44 T CB 0.278 69.010 68.868 -0.227 0.000 0.917 44 T HN 0.325 nan 8.240 nan 0.000 0.487 45 Y N 2.204 122.453 120.300 -0.085 0.000 2.395 45 Y HA 0.005 4.555 4.550 0.000 0.000 0.293 45 Y C 2.124 177.986 175.900 -0.064 0.000 1.123 45 Y CA 0.440 58.502 58.100 -0.064 0.000 1.227 45 Y CB 0.139 38.573 38.460 -0.044 0.000 1.012 45 Y HN 0.605 nan 8.280 nan 0.000 0.552 46 N N -1.154 117.558 118.700 0.019 0.000 2.241 46 N HA 0.138 4.878 4.740 0.000 0.000 0.238 46 N C -1.113 174.292 175.510 -0.174 0.000 1.244 46 N CA 0.189 53.236 53.050 -0.005 0.000 0.880 46 N CB 0.107 38.631 38.487 0.062 0.000 1.179 46 N HN -0.034 nan 8.380 nan 0.000 0.513 47 V N 1.327 121.073 119.914 -0.280 0.000 2.577 47 V HA 0.495 4.615 4.120 0.000 0.000 0.303 47 V C -0.422 175.566 176.094 -0.176 0.000 1.042 47 V CA -0.774 61.278 62.300 -0.413 0.000 0.872 47 V CB 1.862 33.232 31.823 -0.754 0.000 0.998 47 V HN 0.389 nan 8.190 nan 0.000 0.423 48 K N 2.739 123.107 120.400 -0.053 0.000 2.509 48 K HA 0.759 5.079 4.320 0.000 0.000 0.266 48 K C -1.003 175.623 176.600 0.043 0.000 0.987 48 K CA -0.899 55.400 56.287 0.020 0.000 0.868 48 K CB 2.410 34.965 32.500 0.091 0.000 1.421 48 K HN 0.334 nan 8.250 nan 0.000 0.444 49 V N 1.455 121.398 119.914 0.048 0.000 2.617 49 V HA 0.252 4.372 4.120 0.000 0.000 0.304 49 V C 1.050 177.159 176.094 0.026 0.000 1.040 49 V CA 2.591 64.906 62.300 0.024 0.000 1.149 49 V CB -0.199 31.622 31.823 -0.002 0.000 0.914 49 V HN 1.144 nan 8.190 nan 0.000 0.487 50 G N 4.492 113.313 108.800 0.034 0.000 2.284 50 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 50 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 50 G C 0.018 174.963 174.900 0.076 0.000 1.009 50 G CA 0.134 45.255 45.100 0.035 0.000 0.625 50 G HN 0.757 nan 8.290 nan 0.000 0.501 51 D N 0.944 121.417 120.400 0.121 0.000 2.360 51 D HA 0.477 5.117 4.640 0.000 0.000 0.242 51 D C 0.823 177.250 176.300 0.212 0.000 1.184 51 D CA 0.535 54.658 54.000 0.205 0.000 0.930 51 D CB 1.153 42.158 40.800 0.342 0.000 1.161 51 D HN 0.213 nan 8.370 nan 0.000 0.447 52 S N -0.429 115.411 115.700 0.233 0.000 2.558 52 S HA 0.163 4.633 4.470 0.000 0.000 0.288 52 S C 1.005 175.796 174.600 0.318 0.000 1.318 52 S CA -0.103 58.224 58.200 0.211 0.000 1.056 52 S CB 0.644 63.906 63.200 0.103 0.000 0.853 52 S HN 0.437 nan 8.310 nan 0.000 0.505 53 A N 4.530 127.466 122.820 0.194 0.000 2.119 53 A HA 0.235 4.555 4.320 0.000 0.000 0.216 53 A C 0.122 177.661 177.584 -0.074 0.000 1.152 53 A CA 0.618 52.684 52.037 0.049 0.000 0.708 53 A CB -0.180 18.734 19.000 -0.144 0.000 0.805 53 A HN 0.805 nan 8.150 nan 0.000 0.460 54 Y N -2.339 118.023 120.300 0.103 0.000 2.568 54 Y HA 0.510 5.060 4.550 0.000 0.000 0.327 54 Y C 1.515 177.331 175.900 -0.142 0.000 1.163 54 Y CA -0.152 57.961 58.100 0.022 0.000 1.219 54 Y CB 1.254 39.702 38.460 -0.020 0.000 1.308 54 Y HN 0.244 nan 8.280 nan 0.000 0.503 55 G N -0.759 108.058 108.800 0.029 0.000 2.179 55 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 55 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 55 G C -0.520 174.182 174.900 -0.331 0.000 0.977 55 G CA -0.328 44.656 45.100 -0.195 0.000 0.641 55 G HN 0.544 nan 8.290 nan 0.000 0.533 56 W N 0.418 121.743 121.300 0.042 0.000 2.316 56 W HA 0.667 5.327 4.660 0.000 0.000 0.321 56 W C 0.699 177.236 176.519 0.030 0.000 1.203 56 W CA -0.420 56.943 57.345 0.030 0.000 1.214 56 W CB 1.176 30.646 29.460 0.016 0.000 1.169 56 W HN 0.445 nan 8.180 nan 0.000 0.561 57 A N 3.237 126.227 122.820 0.283 0.000 3.026 57 A HA 0.591 4.911 4.320 0.000 0.000 0.272 57 A C 0.326 178.015 177.584 0.175 0.000 1.782 57 A CA 0.414 52.558 52.037 0.179 0.000 1.451 57 A CB -1.018 18.066 19.000 0.139 0.000 1.081 57 A HN 0.772 nan 8.150 nan 0.000 0.611 58 G N -0.170 108.731 108.800 0.169 0.000 2.576 58 G HA2 0.481 4.441 3.960 0.000 0.000 0.290 58 G HA3 0.481 4.441 3.960 0.000 0.000 0.290 58 G C -2.089 172.872 174.900 0.101 0.000 1.442 58 G CA -0.510 44.663 45.100 0.121 0.000 0.792 58 G HN 0.362 nan 8.290 nan 0.000 0.491 59 D N -1.792 118.656 120.400 0.079 0.000 2.757 59 D HA 0.539 5.179 4.640 0.000 0.000 0.249 59 D C 0.193 176.561 176.300 0.114 0.000 1.168 59 D CA -0.369 53.680 54.000 0.081 0.000 0.870 59 D CB 0.790 41.655 40.800 0.109 0.000 1.411 59 D HN 0.688 nan 8.370 nan 0.000 0.525 60 H N 0.736 119.783 119.070 -0.038 0.000 2.820 60 H HA -0.149 4.407 4.556 0.000 0.000 0.295 60 H C -0.421 174.825 175.328 -0.137 0.000 1.187 60 H CA 0.593 56.543 56.048 -0.163 0.000 1.144 60 H CB -1.293 28.346 29.762 -0.205 0.000 1.354 60 H HN 0.102 nan 8.280 nan 0.000 0.395 61 V N 0.921 120.842 119.914 0.012 0.000 2.529 61 V HA -0.005 4.115 4.120 0.000 0.000 0.292 61 V C 0.997 177.064 176.094 -0.043 0.000 1.028 61 V CA 0.436 62.709 62.300 -0.044 0.000 1.074 61 V CB 1.025 32.765 31.823 -0.137 0.000 0.958 61 V HN 0.319 nan 8.190 nan 0.000 0.481 62 E N 7.269 127.448 120.200 -0.035 0.000 2.115 62 E HA 0.300 4.650 4.350 0.000 0.000 0.282 62 E C -2.370 174.187 176.600 -0.072 0.000 0.987 62 E CA -1.815 54.582 56.400 -0.006 0.000 0.797 62 E CB 1.258 30.994 29.700 0.060 0.000 1.086 62 E HN 0.522 nan 8.360 nan 0.000 0.397 63 P HA 0.022 nan 4.420 nan 0.000 0.271 63 P C 0.720 177.965 177.300 -0.092 0.000 1.218 63 P CA 0.442 63.478 63.100 -0.106 0.000 0.780 63 P CB 0.994 32.655 31.700 -0.065 0.000 0.901 64 G N 1.674 110.404 108.800 -0.116 0.000 2.550 64 G HA2 -0.222 3.738 3.960 0.000 0.000 0.277 64 G HA3 -0.222 3.738 3.960 0.000 0.000 0.277 64 G C -0.800 174.025 174.900 -0.125 0.000 1.190 64 G CA 0.029 45.059 45.100 -0.117 0.000 0.971 64 G HN 0.586 nan 8.290 nan 0.000 0.559 65 V N 1.288 121.159 119.914 -0.071 0.000 2.347 65 V HA 0.581 4.701 4.120 0.000 0.000 0.280 65 V C 0.459 176.517 176.094 -0.060 0.000 1.021 65 V CA 0.082 62.354 62.300 -0.047 0.000 0.847 65 V CB 1.320 33.212 31.823 0.114 0.000 0.990 65 V HN 0.816 nan 8.190 nan 0.000 0.444 66 S N 4.104 119.736 115.700 -0.114 0.000 2.513 66 S HA 0.591 5.061 4.470 0.000 0.000 0.276 66 S C -0.240 174.228 174.600 -0.220 0.000 1.254 66 S CA -0.417 57.684 58.200 -0.165 0.000 1.053 66 S CB 1.436 64.485 63.200 -0.252 0.000 0.958 66 S HN 0.474 nan 8.310 nan 0.000 0.491 67 V N 5.428 125.246 119.914 -0.160 0.000 2.540 67 V HA 0.554 4.674 4.120 0.000 0.000 0.302 67 V C -0.013 176.033 176.094 -0.080 0.000 1.035 67 V CA -0.714 61.525 62.300 -0.102 0.000 0.873 67 V CB 1.468 33.285 31.823 -0.010 0.000 0.992 67 V HN 0.963 nan 8.190 nan 0.000 0.428 68 M N 3.646 123.206 119.600 -0.067 0.000 2.761 68 M HA 0.986 5.466 4.480 0.000 0.000 0.305 68 M C -0.143 176.177 176.300 0.034 0.000 1.235 68 M CA -0.662 54.663 55.300 0.040 0.000 0.850 68 M CB 2.048 34.688 32.600 0.066 0.000 1.744 68 M HN 0.556 nan 8.290 nan 0.000 0.480 69 A N 0.992 123.843 122.820 0.051 0.000 2.366 69 A HA 0.399 4.719 4.320 0.000 0.000 0.249 69 A C 0.728 178.325 177.584 0.021 0.000 1.084 69 A CA -0.528 51.528 52.037 0.032 0.000 0.794 69 A CB 0.309 19.328 19.000 0.031 0.000 1.034 69 A HN 1.007 nan 8.150 nan 0.000 0.491 70 R N -0.131 120.378 120.500 0.015 0.000 2.189 70 R HA 0.001 4.341 4.340 0.000 0.000 0.218 70 R C 0.393 176.699 176.300 0.009 0.000 1.074 70 R CA 1.452 57.558 56.100 0.009 0.000 0.991 70 R CB -0.143 30.162 30.300 0.008 0.000 0.883 70 R HN 0.828 nan 8.270 nan 0.000 0.457 71 R N -1.754 118.753 120.500 0.011 0.000 2.728 71 R HA 0.191 4.531 4.340 0.000 0.000 0.274 71 R C -0.349 175.956 176.300 0.009 0.000 1.032 71 R CA -0.867 55.238 56.100 0.008 0.000 0.866 71 R CB 0.673 30.976 30.300 0.006 0.000 1.263 71 R HN -0.288 nan 8.270 nan 0.000 0.475 72 K N 0.651 121.054 120.400 0.005 0.000 2.103 72 K HA -0.169 4.151 4.320 0.000 0.000 0.207 72 K C 0.771 177.374 176.600 0.004 0.000 1.048 72 K CA 2.343 58.632 56.287 0.003 0.000 0.930 72 K CB 0.006 32.506 32.500 -0.001 0.000 0.716 72 K HN 0.600 nan 8.250 nan 0.000 0.444 73 E N 0.511 120.714 120.200 0.005 0.000 2.333 73 E HA -0.156 4.194 4.350 0.000 0.000 0.198 73 E C 0.936 177.542 176.600 0.009 0.000 1.007 73 E CA 1.104 57.508 56.400 0.006 0.000 0.845 73 E CB 0.118 29.821 29.700 0.005 0.000 0.766 73 E HN 0.402 nan 8.360 nan 0.000 0.507 74 E N -0.062 120.145 120.200 0.011 0.000 2.474 74 E HA 0.014 4.364 4.350 0.000 0.000 0.195 74 E C 1.066 177.677 176.600 0.019 0.000 1.039 74 E CA -0.087 56.323 56.400 0.015 0.000 0.881 74 E CB 0.294 30.004 29.700 0.016 0.000 0.970 74 E HN 0.307 nan 8.360 nan 0.000 0.486 75 E N 0.633 120.843 120.200 0.016 0.000 2.072 75 E HA -0.134 4.216 4.350 0.000 0.000 0.190 75 E C 1.878 178.489 176.600 0.018 0.000 0.982 75 E CA 0.754 57.165 56.400 0.018 0.000 0.803 75 E CB 0.097 29.802 29.700 0.009 0.000 0.755 75 E HN 0.276 nan 8.360 nan 0.000 0.453 76 I N 1.478 122.056 120.570 0.014 0.000 2.179 76 I HA -0.194 3.976 4.170 0.000 0.000 0.242 76 I C -0.741 175.388 176.117 0.020 0.000 1.088 76 I CA 0.989 62.297 61.300 0.014 0.000 1.357 76 I CB -1.211 36.795 38.000 0.011 0.000 1.051 76 I HN 0.109 nan 8.210 nan 0.000 0.409 77 P HA -0.161 nan 4.420 nan 0.000 0.216 77 P C 1.926 179.246 177.300 0.032 0.000 1.153 77 P CA 1.160 64.275 63.100 0.026 0.000 0.844 77 P CB -0.104 31.610 31.700 0.025 0.000 0.787 78 L N -0.995 120.248 121.223 0.033 0.000 2.013 78 L HA -0.168 4.172 4.340 0.000 0.000 0.212 78 L C 2.241 179.139 176.870 0.045 0.000 1.073 78 L CA 2.285 57.150 54.840 0.041 0.000 0.753 78 L CB -1.190 40.895 42.059 0.043 0.000 0.890 78 L HN -0.143 nan 8.230 nan 0.000 0.432 79 M N -1.851 117.774 119.600 0.041 0.000 2.388 79 M HA -0.017 4.463 4.480 0.000 0.000 0.265 79 M C 2.056 178.379 176.300 0.038 0.000 1.088 79 M CA 1.325 56.651 55.300 0.044 0.000 1.134 79 M CB -1.202 31.419 32.600 0.035 0.000 1.384 79 M HN 0.272 nan 8.290 nan 0.000 0.447 80 T N 0.808 115.380 114.554 0.030 0.000 2.852 80 T HA 0.122 4.472 4.350 0.000 0.000 0.256 80 T C 1.986 176.700 174.700 0.023 0.000 1.038 80 T CA 0.794 62.908 62.100 0.023 0.000 1.141 80 T CB 0.030 68.909 68.868 0.019 0.000 0.869 80 T HN 0.258 nan 8.240 nan 0.000 0.439 81 L N 0.871 122.113 121.223 0.031 0.000 2.307 81 L HA 0.168 4.508 4.340 0.000 0.000 0.211 81 L C 0.838 177.735 176.870 0.046 0.000 1.099 81 L CA 0.145 55.007 54.840 0.037 0.000 0.816 81 L CB -0.205 41.881 42.059 0.046 0.000 0.952 81 L HN 0.057 nan 8.230 nan 0.000 0.455 82 S N -0.130 115.599 115.700 0.050 0.000 2.516 82 S HA 0.146 4.616 4.470 0.000 0.000 0.282 82 S C -0.124 174.506 174.600 0.050 0.000 1.286 82 S CA -0.428 57.807 58.200 0.059 0.000 1.066 82 S CB 0.465 63.701 63.200 0.061 0.000 0.884 82 S HN 0.190 nan 8.310 nan 0.000 0.491 83 C N 3.686 123.018 119.300 0.053 0.000 2.493 83 C HA 0.511 4.971 4.460 0.000 0.000 0.326 83 C C 0.648 175.674 174.990 0.060 0.000 1.200 83 C CA -1.051 57.987 59.018 0.033 0.000 1.739 83 C CB 0.372 28.104 27.740 -0.014 0.000 2.300 83 C HN 0.780 nan 8.230 nan 0.000 0.500 84 I N 2.639 123.245 120.570 0.058 0.000 2.683 84 I HA 0.332 4.502 4.170 0.000 0.000 0.286 84 I C 1.411 177.589 176.117 0.102 0.000 1.175 84 I CA 1.896 63.253 61.300 0.096 0.000 1.429 84 I CB 0.190 38.243 38.000 0.088 0.000 1.371 84 I HN 1.089 nan 8.210 nan 0.000 0.569 85 G N 4.354 113.257 108.800 0.171 0.000 2.241 85 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 85 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 85 G C 0.276 175.264 174.900 0.146 0.000 0.998 85 G CA -0.217 44.954 45.100 0.118 0.000 0.621 85 G HN 0.675 nan 8.290 nan 0.000 0.519 86 N N 1.249 120.045 118.700 0.161 0.000 2.395 86 N HA 0.324 5.064 4.740 0.000 0.000 0.246 86 N C 0.172 175.789 175.510 0.178 0.000 1.246 86 N CA 0.213 53.370 53.050 0.179 0.000 0.879 86 N CB 0.503 39.086 38.487 0.160 0.000 1.098 86 N HN 0.521 nan 8.380 nan 0.000 0.444 87 E N 1.188 121.482 120.200 0.157 0.000 2.373 87 E HA 0.169 4.519 4.350 0.000 0.000 0.267 87 E C -1.232 175.429 176.600 0.101 0.000 1.032 87 E CA -0.378 56.102 56.400 0.134 0.000 0.889 87 E CB 0.696 30.459 29.700 0.104 0.000 0.984 87 E HN 0.152 nan 8.360 nan 0.000 0.425 88 V N 5.659 125.622 119.914 0.081 0.000 2.577 88 V HA 0.351 4.471 4.120 0.000 0.000 0.303 88 V C -0.684 175.499 176.094 0.150 0.000 1.042 88 V CA -0.793 61.550 62.300 0.071 0.000 0.872 88 V CB 1.418 33.215 31.823 -0.043 0.000 0.998 88 V HN 0.527 nan 8.190 nan 0.000 0.423 89 I N 4.535 125.198 120.570 0.155 0.000 2.404 89 I HA 0.444 4.614 4.170 0.000 0.000 0.293 89 I C 0.056 176.265 176.117 0.154 0.000 0.992 89 I CA -0.531 60.868 61.300 0.164 0.000 1.149 89 I CB 1.913 39.971 38.000 0.096 0.000 1.315 89 I HN 0.297 nan 8.210 nan 0.000 0.446 90 V N 6.628 126.620 119.914 0.130 0.000 2.555 90 V HA 0.157 4.277 4.120 0.000 0.000 0.286 90 V C 0.912 177.012 176.094 0.010 0.000 1.044 90 V CA -0.035 62.280 62.300 0.025 0.000 1.026 90 V CB 1.032 32.781 31.823 -0.123 0.000 0.981 90 V HN 0.667 nan 8.190 nan 0.000 0.480 91 M N 3.519 123.122 119.600 0.006 0.000 2.347 91 M HA 0.244 4.724 4.480 0.000 0.000 0.302 91 M C 0.368 176.663 176.300 -0.008 0.000 1.051 91 M CA 0.241 55.544 55.300 0.005 0.000 0.988 91 M CB 0.211 32.820 32.600 0.014 0.000 1.475 91 M HN 0.849 nan 8.290 nan 0.000 0.530 92 S N -1.585 114.102 115.700 -0.022 0.000 2.615 92 S HA 0.839 5.309 4.470 0.000 0.000 0.269 92 S C 0.034 174.610 174.600 -0.040 0.000 1.161 92 S CA -0.026 58.158 58.200 -0.025 0.000 0.817 92 S CB 1.728 64.915 63.200 -0.020 0.000 1.131 92 S HN 0.624 nan 8.310 nan 0.000 0.467 93 G N 1.164 109.942 108.800 -0.037 0.000 2.725 93 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 93 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 93 G C -0.262 174.609 174.900 -0.048 0.000 1.357 93 G CA 0.249 45.323 45.100 -0.044 0.000 0.866 93 G HN 0.793 nan 8.290 nan 0.000 0.548 94 D N 0.367 120.736 120.400 -0.052 0.000 2.371 94 D HA 0.225 4.865 4.640 0.000 0.000 0.221 94 D C 2.073 178.336 176.300 -0.062 0.000 0.986 94 D CA 1.404 55.375 54.000 -0.048 0.000 0.899 94 D CB -0.043 40.731 40.800 -0.044 0.000 0.902 94 D HN 0.933 nan 8.370 nan 0.000 0.530 95 A N 0.326 123.092 122.820 -0.090 0.000 2.535 95 A HA 0.063 4.383 4.320 0.000 0.000 0.273 95 A C 0.832 178.356 177.584 -0.100 0.000 1.267 95 A CA -0.413 51.555 52.037 -0.116 0.000 0.940 95 A CB -0.084 18.794 19.000 -0.204 0.000 1.101 95 A HN -0.074 nan 8.150 nan 0.000 0.521 96 K N 0.401 120.762 120.400 -0.066 0.000 2.504 96 K HA 0.197 4.517 4.320 0.000 0.000 0.278 96 K C 1.285 177.871 176.600 -0.024 0.000 1.025 96 K CA 1.373 57.636 56.287 -0.040 0.000 1.093 96 K CB -0.134 32.350 32.500 -0.027 0.000 0.873 96 K HN 0.865 nan 8.250 nan 0.000 0.483 97 G N 2.238 111.035 108.800 -0.005 0.000 2.258 97 G HA2 -0.258 3.702 3.960 0.000 0.000 0.233 97 G HA3 -0.258 3.702 3.960 0.000 0.000 0.233 97 G C 0.015 174.937 174.900 0.038 0.000 1.006 97 G CA 0.141 45.252 45.100 0.017 0.000 0.620 97 G HN 0.655 nan 8.290 nan 0.000 0.511 98 S N 1.248 116.957 115.700 0.016 0.000 2.558 98 S HA 0.484 4.954 4.470 0.000 0.000 0.288 98 S C 0.622 175.342 174.600 0.200 0.000 1.318 98 S CA 0.271 58.505 58.200 0.056 0.000 1.056 98 S CB 0.704 63.860 63.200 -0.073 0.000 0.853 98 S HN 0.578 nan 8.310 nan 0.000 0.505 99 R N 0.732 121.399 120.500 0.277 0.000 2.670 99 R HA 0.706 5.046 4.340 0.000 0.000 0.289 99 R C 0.338 176.825 176.300 0.312 0.000 0.965 99 R CA -0.614 55.660 56.100 0.290 0.000 0.899 99 R CB 2.069 32.477 30.300 0.181 0.000 1.173 99 R HN 0.724 nan 8.270 nan 0.000 0.456 100 G N 1.281 110.117 108.800 0.060 0.000 2.870 100 G HA2 0.672 4.632 3.960 0.000 0.000 0.299 100 G HA3 0.672 4.632 3.960 0.000 0.000 0.299 100 G C -1.596 173.259 174.900 -0.075 0.000 1.324 100 G CA -0.685 44.233 45.100 -0.302 0.000 0.808 100 G HN 0.450 nan 8.290 nan 0.000 0.535 101 F N -1.243 118.567 119.950 -0.234 0.000 2.588 101 F HA 0.725 5.252 4.527 0.000 0.000 0.310 101 F C -0.448 175.289 175.800 -0.105 0.000 1.082 101 F CA -1.557 56.376 58.000 -0.112 0.000 0.929 101 F CB 1.459 40.446 39.000 -0.022 0.000 1.254 101 F HN 0.352 nan 8.300 nan 0.000 0.455 102 V N 2.191 122.182 119.914 0.127 0.000 2.540 102 V HA 0.097 4.217 4.120 0.000 0.000 0.297 102 V C 1.108 177.291 176.094 0.149 0.000 1.024 102 V CA 0.983 63.322 62.300 0.066 0.000 1.105 102 V CB 0.666 32.545 31.823 0.093 0.000 0.938 102 V HN 1.095 nan 8.190 nan 0.000 0.482 103 T N 0.938 115.519 114.554 0.046 0.000 3.014 103 T HA 0.500 4.850 4.350 0.000 0.000 0.250 103 T C 0.670 175.420 174.700 0.083 0.000 1.060 103 T CA 0.436 62.591 62.100 0.091 0.000 1.040 103 T CB 0.544 69.419 68.868 0.012 0.000 0.971 103 T HN 1.172 nan 8.240 nan 0.000 0.497 104 G N 0.774 109.617 108.800 0.072 0.000 2.322 104 G HA2 0.500 4.460 3.960 0.000 0.000 0.295 104 G HA3 0.500 4.460 3.960 0.000 0.000 0.295 104 G C -2.327 172.632 174.900 0.099 0.000 1.369 104 G CA -0.813 44.336 45.100 0.081 0.000 0.821 104 G HN 0.561 nan 8.290 nan 0.000 0.536 105 K N -0.778 119.699 120.400 0.128 0.000 2.551 105 K HA 0.640 4.960 4.320 0.000 0.000 0.269 105 K C -1.917 174.832 176.600 0.248 0.000 0.949 105 K CA -1.058 55.328 56.287 0.165 0.000 0.849 105 K CB 2.400 34.975 32.500 0.125 0.000 1.411 105 K HN 0.742 nan 8.250 nan 0.000 0.432 106 H N 0.743 119.886 119.070 0.121 0.000 2.970 106 H HA 0.326 4.882 4.556 0.000 0.000 0.315 106 H C -0.638 174.717 175.328 0.045 0.000 0.992 106 H CA -0.774 55.347 56.048 0.121 0.000 1.363 106 H CB 1.521 31.347 29.762 0.107 0.000 1.532 106 H HN 0.915 nan 8.280 nan 0.000 0.514 107 G N 1.854 110.722 108.800 0.113 0.000 2.539 107 G HA2 0.443 4.403 3.960 0.000 0.000 0.258 107 G HA3 0.443 4.403 3.960 0.000 0.000 0.258 107 G C 0.666 175.425 174.900 -0.234 0.000 1.202 107 G CA 0.425 45.498 45.100 -0.044 0.000 0.851 107 G HN 1.005 nan 8.290 nan 0.000 0.556 108 G N -0.726 107.955 108.800 -0.197 0.000 4.013 108 G HA2 -0.198 3.762 3.960 0.000 0.000 0.255 108 G HA3 -0.198 3.762 3.960 0.000 0.000 0.255 108 G C 1.566 176.303 174.900 -0.273 0.000 1.765 108 G CA 1.179 46.146 45.100 -0.222 0.000 1.396 108 G HN 1.905 nan 8.290 nan 0.000 0.605 109 V N -0.944 118.704 119.914 -0.443 0.000 2.759 109 V HA 0.141 4.261 4.120 0.000 0.000 0.256 109 V C 1.031 176.875 176.094 -0.416 0.000 1.080 109 V CA 1.824 63.835 62.300 -0.481 0.000 1.101 109 V CB -1.068 30.294 31.823 -0.768 0.000 0.698 109 V HN 1.311 nan 8.190 nan 0.000 0.477 110 N N 1.066 119.562 118.700 -0.341 0.000 2.663 110 N HA -0.184 4.556 4.740 0.000 0.000 0.263 110 N C -0.318 175.217 175.510 0.041 0.000 1.109 110 N CA 1.135 54.113 53.050 -0.120 0.000 0.701 110 N CB -1.981 36.474 38.487 -0.054 0.000 0.879 110 N HN 0.908 nan 8.380 nan 0.000 0.550 111 H N -1.358 117.707 119.070 -0.008 0.000 2.529 111 H HA 0.605 5.161 4.556 0.000 0.000 0.348 111 H C -0.028 175.336 175.328 0.059 0.000 1.152 111 H CA -1.116 54.947 56.048 0.025 0.000 1.202 111 H CB 1.674 31.459 29.762 0.037 0.000 1.562 111 H HN -0.062 nan 8.280 nan 0.000 0.515 112 V N 4.389 124.401 119.914 0.163 0.000 2.472 112 V HA 0.224 4.345 4.120 0.000 0.000 0.290 112 V C -0.116 176.019 176.094 0.069 0.000 1.037 112 V CA -0.659 61.704 62.300 0.106 0.000 0.908 112 V CB 1.503 33.369 31.823 0.071 0.000 0.985 112 V HN 0.466 nan 8.190 nan 0.000 0.454 113 L N 4.978 126.236 121.223 0.058 0.000 2.317 113 L HA 0.737 5.077 4.340 0.000 0.000 0.281 113 L C -0.792 176.047 176.870 -0.052 0.000 1.024 113 L CA -0.728 54.121 54.840 0.016 0.000 0.810 113 L CB 1.869 43.954 42.059 0.043 0.000 1.240 113 L HN 0.332 nan 8.230 nan 0.000 0.427 114 V N 0.967 120.809 119.914 -0.118 0.000 2.709 114 V HA 0.270 4.391 4.120 0.000 0.000 0.308 114 V C -0.880 174.973 176.094 -0.401 0.000 1.062 114 V CA -0.720 61.408 62.300 -0.285 0.000 0.901 114 V CB 1.953 33.582 31.823 -0.324 0.000 1.003 114 V HN 0.706 nan 8.190 nan 0.000 0.425 115 H N 3.935 122.560 119.070 -0.742 0.000 2.552 115 H HA 0.681 5.237 4.556 0.000 0.000 0.311 115 H C -1.294 173.540 175.328 -0.824 0.000 1.071 115 H CA -0.201 55.411 56.048 -0.726 0.000 1.307 115 H CB 0.692 29.853 29.762 -1.001 0.000 1.416 115 H HN 0.436 nan 8.280 nan 0.000 0.464 116 F N 1.701 121.206 119.950 -0.742 0.000 2.557 116 F HA 0.289 4.816 4.527 0.000 0.000 0.336 116 F C 0.476 175.874 175.800 -0.670 0.000 1.058 116 F CA -1.122 56.578 58.000 -0.501 0.000 0.988 116 F CB 0.999 39.842 39.000 -0.262 0.000 1.275 116 F HN 0.472 nan 8.300 nan 0.000 0.488 117 E N 0.718 120.910 120.200 -0.013 0.000 2.398 117 E HA -0.053 4.297 4.350 0.000 0.000 0.263 117 E C 0.895 177.491 176.600 -0.005 0.000 1.046 117 E CA 0.124 56.539 56.400 0.024 0.000 0.908 117 E CB 0.644 30.410 29.700 0.109 0.000 0.963 117 E HN 0.741 nan 8.360 nan 0.000 0.431 118 E N 1.923 122.133 120.200 0.017 0.000 2.130 118 E HA -0.269 4.081 4.350 0.000 0.000 0.196 118 E C 0.955 177.569 176.600 0.024 0.000 0.998 118 E CA 1.804 58.219 56.400 0.024 0.000 0.806 118 E CB 0.226 29.956 29.700 0.051 0.000 0.738 118 E HN 0.413 nan 8.360 nan 0.000 0.459 119 E N -0.328 119.886 120.200 0.024 0.000 2.153 119 E HA -0.144 4.206 4.350 0.000 0.000 0.194 119 E C 1.999 178.593 176.600 -0.009 0.000 0.988 119 E CA 1.033 57.440 56.400 0.012 0.000 0.811 119 E CB -0.038 29.672 29.700 0.016 0.000 0.746 119 E HN 0.137 nan 8.360 nan 0.000 0.466 120 V N 0.897 120.794 119.914 -0.027 0.000 2.626 120 V HA -0.186 3.934 4.120 0.000 0.000 0.252 120 V C 2.049 178.078 176.094 -0.108 0.000 1.067 120 V CA 1.200 63.443 62.300 -0.096 0.000 1.081 120 V CB -0.413 31.313 31.823 -0.162 0.000 0.686 120 V HN 0.282 nan 8.190 nan 0.000 0.468 121 L N 0.482 121.680 121.223 -0.042 0.000 2.056 121 L HA -0.050 4.290 4.340 0.000 0.000 0.207 121 L C 2.619 179.560 176.870 0.119 0.000 1.078 121 L CA 1.707 56.550 54.840 0.005 0.000 0.749 121 L CB -1.132 40.973 42.059 0.077 0.000 0.901 121 L HN 0.468 nan 8.230 nan 0.000 0.433 122 G N -0.008 108.850 108.800 0.096 0.000 2.498 122 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 122 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 122 G C 1.598 176.510 174.900 0.019 0.000 1.119 122 G CA 0.367 45.503 45.100 0.059 0.000 0.766 122 G HN 0.358 nan 8.290 nan 0.000 0.552 123 K N -0.618 119.772 120.400 -0.015 0.000 2.367 123 K HA 0.298 4.618 4.320 0.000 0.000 0.194 123 K C 0.530 177.094 176.600 -0.059 0.000 1.027 123 K CA -0.310 55.952 56.287 -0.042 0.000 1.075 123 K CB 0.337 32.799 32.500 -0.063 0.000 0.845 123 K HN 0.229 nan 8.250 nan 0.000 0.529 124 L N 1.120 122.303 121.223 -0.068 0.000 2.439 124 L HA 0.296 4.636 4.340 0.000 0.000 0.261 124 L C -0.244 176.598 176.870 -0.047 0.000 1.153 124 L CA -0.614 54.163 54.840 -0.104 0.000 0.808 124 L CB 0.691 42.649 42.059 -0.169 0.000 1.126 124 L HN 0.035 nan 8.230 nan 0.000 0.460 125 M N 1.280 120.844 119.600 -0.060 0.000 2.433 125 M HA 0.393 4.873 4.480 0.000 0.000 0.290 125 M C -1.109 175.162 176.300 -0.048 0.000 1.173 125 M CA -0.536 54.743 55.300 -0.035 0.000 0.905 125 M CB 1.879 34.461 32.600 -0.029 0.000 1.692 125 M HN 0.106 nan 8.290 nan 0.000 0.462 126 V N 4.979 124.869 119.914 -0.040 0.000 2.694 126 V HA 0.409 4.529 4.120 0.000 0.000 0.306 126 V C 1.321 177.391 176.094 -0.040 0.000 1.054 126 V CA 1.806 64.077 62.300 -0.048 0.000 1.161 126 V CB 0.147 31.945 31.823 -0.040 0.000 0.916 126 V HN 1.198 nan 8.190 nan 0.000 0.490 127 G N 3.624 112.398 108.800 -0.043 0.000 2.258 127 G HA2 -0.192 3.768 3.960 0.000 0.000 0.233 127 G HA3 -0.192 3.768 3.960 0.000 0.000 0.233 127 G C -0.012 174.869 174.900 -0.032 0.000 1.006 127 G CA 0.010 45.091 45.100 -0.032 0.000 0.620 127 G HN 0.679 nan 8.290 nan 0.000 0.511 128 D N 1.845 122.221 120.400 -0.041 0.000 2.472 128 D HA 0.364 5.004 4.640 0.000 0.000 0.237 128 D C 0.895 177.178 176.300 -0.029 0.000 1.141 128 D CA 0.539 54.514 54.000 -0.042 0.000 0.875 128 D CB 0.573 41.333 40.800 -0.067 0.000 1.192 128 D HN 0.461 nan 8.370 nan 0.000 0.450 129 K N 1.710 122.098 120.400 -0.020 0.000 2.218 129 K HA 0.408 4.728 4.320 0.000 0.000 0.276 129 K C -0.178 176.428 176.600 0.010 0.000 1.022 129 K CA -0.461 55.824 56.287 -0.004 0.000 0.946 129 K CB 1.263 33.762 32.500 -0.001 0.000 1.000 129 K HN 0.283 nan 8.250 nan 0.000 0.468 130 I N 3.431 124.018 120.570 0.028 0.000 2.533 130 I HA 0.222 4.392 4.170 0.000 0.000 0.290 130 I C -1.104 175.046 176.117 0.055 0.000 1.056 130 I CA -0.894 60.441 61.300 0.059 0.000 1.057 130 I CB 1.553 39.594 38.000 0.070 0.000 1.240 130 I HN 0.447 nan 8.210 nan 0.000 0.423 131 L N 7.940 129.204 121.223 0.067 0.000 2.298 131 L HA 0.595 4.935 4.340 0.000 0.000 0.284 131 L C -0.767 176.144 176.870 0.069 0.000 1.013 131 L CA -0.056 54.818 54.840 0.058 0.000 0.824 131 L CB 0.965 43.054 42.059 0.050 0.000 1.221 131 L HN 0.371 nan 8.230 nan 0.000 0.418 132 I N 5.011 125.618 120.570 0.061 0.000 2.321 132 I HA 0.296 4.466 4.170 0.000 0.000 0.291 132 I C 0.164 176.322 176.117 0.069 0.000 0.998 132 I CA -0.508 60.832 61.300 0.067 0.000 1.227 132 I CB 0.958 38.996 38.000 0.064 0.000 1.368 132 I HN 0.490 nan 8.210 nan 0.000 0.466 133 K N 6.241 126.687 120.400 0.077 0.000 2.150 133 K HA 0.446 4.766 4.320 0.000 0.000 0.261 133 K C -0.069 176.605 176.600 0.124 0.000 1.127 133 K CA -0.302 56.029 56.287 0.073 0.000 0.989 133 K CB 0.599 33.125 32.500 0.044 0.000 1.475 133 K HN 0.694 nan 8.250 nan 0.000 0.391 134 A N 2.618 125.511 122.820 0.122 0.000 2.363 134 A HA 0.412 4.732 4.320 0.000 0.000 0.270 134 A C -1.224 176.513 177.584 0.255 0.000 1.121 134 A CA -0.169 51.960 52.037 0.153 0.000 0.800 134 A CB 0.110 19.172 19.000 0.104 0.000 1.052 134 A HN 0.763 nan 8.150 nan 0.000 0.493 135 W N 1.382 122.685 121.300 0.006 0.000 4.000 135 W HA 0.489 5.149 4.660 0.000 0.000 0.302 135 W C 0.233 176.744 176.519 -0.014 0.000 1.206 135 W CA 0.048 57.391 57.345 -0.003 0.000 1.286 135 W CB 0.712 30.172 29.460 -0.000 0.000 1.234 135 W HN 1.592 nan 8.180 nan 0.000 0.477 136 G N 2.924 111.536 108.800 -0.313 0.000 3.211 136 G HA2 -0.117 3.843 3.960 0.000 0.000 0.202 136 G HA3 -0.117 3.843 3.960 0.000 0.000 0.202 136 G C -0.082 174.672 174.900 -0.244 0.000 1.035 136 G CA -0.613 44.235 45.100 -0.421 0.000 0.846 136 G HN 0.293 nan 8.290 nan 0.000 0.464 137 Q N 0.829 120.556 119.800 -0.122 0.000 2.313 137 Q HA 0.465 4.805 4.340 0.000 0.000 0.266 137 Q C 1.246 177.203 176.000 -0.072 0.000 0.989 137 Q CA 1.226 56.978 55.803 -0.086 0.000 0.890 137 Q CB 0.998 29.715 28.738 -0.037 0.000 1.200 137 Q HN 1.504 nan 8.270 nan 0.000 0.396 138 G N 1.546 110.296 108.800 -0.083 0.000 2.213 138 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 138 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 138 G C -0.127 174.714 174.900 -0.099 0.000 0.992 138 G CA -0.073 44.987 45.100 -0.066 0.000 0.632 138 G HN 0.480 nan 8.290 nan 0.000 0.511 139 L N 1.654 122.778 121.223 -0.165 0.000 2.540 139 L HA 0.529 4.869 4.340 0.000 0.000 0.276 139 L C 0.406 177.172 176.870 -0.175 0.000 1.212 139 L CA 0.658 55.372 54.840 -0.210 0.000 0.893 139 L CB 0.313 42.165 42.059 -0.344 0.000 1.138 139 L HN 0.254 nan 8.230 nan 0.000 0.491 140 K N 5.571 125.892 120.400 -0.132 0.000 2.375 140 K HA 0.482 4.802 4.320 0.000 0.000 0.249 140 K C -1.304 175.259 176.600 -0.063 0.000 0.942 140 K CA -0.850 55.383 56.287 -0.089 0.000 0.806 140 K CB 1.793 34.266 32.500 -0.045 0.000 1.227 140 K HN 0.501 nan 8.250 nan 0.000 0.430 141 L N 4.685 125.896 121.223 -0.020 0.000 2.295 141 L HA 0.203 4.543 4.340 0.000 0.000 0.288 141 L C 1.368 178.279 176.870 0.068 0.000 1.079 141 L CA -0.255 54.627 54.840 0.070 0.000 0.830 141 L CB 0.305 42.460 42.059 0.161 0.000 1.200 141 L HN 0.592 nan 8.230 nan 0.000 0.438 142 L N 2.035 123.284 121.223 0.043 0.000 2.141 142 L HA -0.127 4.213 4.340 0.000 0.000 0.209 142 L C 1.322 178.173 176.870 -0.032 0.000 1.094 142 L CA 1.068 55.912 54.840 0.007 0.000 0.763 142 L CB -0.081 41.983 42.059 0.007 0.000 0.908 142 L HN 0.712 nan 8.230 nan 0.000 0.437 143 D N -1.789 118.564 120.400 -0.078 0.000 2.340 143 D HA 0.027 4.667 4.640 0.000 0.000 0.220 143 D C 0.397 176.375 176.300 -0.537 0.000 1.039 143 D CA 0.626 54.450 54.000 -0.293 0.000 0.866 143 D CB 0.236 40.815 40.800 -0.369 0.000 0.913 143 D HN 0.406 nan 8.370 nan 0.000 0.523 144 H N 0.151 119.231 119.070 0.017 0.000 2.429 144 H HA 0.153 4.709 4.556 0.000 0.000 0.231 144 H C -1.787 173.542 175.328 0.003 0.000 1.416 144 H CA -1.178 54.878 56.048 0.014 0.000 1.443 144 H CB 1.548 31.324 29.762 0.023 0.000 1.591 144 H HN -0.028 nan 8.280 nan 0.000 0.507 145 P HA -0.107 nan 4.420 nan 0.000 0.225 145 P C 0.627 177.950 177.300 0.037 0.000 1.148 145 P CA 0.991 64.114 63.100 0.038 0.000 0.779 145 P CB 0.556 32.266 31.700 0.016 0.000 0.780 146 D N -0.781 119.649 120.400 0.049 0.000 2.349 146 D HA 0.071 4.711 4.640 0.000 0.000 0.214 146 D C 0.234 176.546 176.300 0.019 0.000 1.063 146 D CA 0.198 54.217 54.000 0.031 0.000 0.847 146 D CB 0.696 41.514 40.800 0.030 0.000 0.933 146 D HN 0.060 nan 8.370 nan 0.000 0.513 147 V N 2.033 121.967 119.914 0.033 0.000 2.348 147 V HA 0.153 4.273 4.120 0.000 0.000 0.270 147 V C 0.415 176.496 176.094 -0.022 0.000 1.037 147 V CA -0.594 61.708 62.300 0.003 0.000 0.872 147 V CB 1.370 33.197 31.823 0.007 0.000 1.002 147 V HN -0.189 nan 8.190 nan 0.000 0.464 148 K N 3.940 124.306 120.400 -0.057 0.000 2.201 148 K HA 0.675 4.995 4.320 0.000 0.000 0.278 148 K C -0.469 176.066 176.600 -0.109 0.000 1.027 148 K CA -0.501 55.728 56.287 -0.096 0.000 0.909 148 K CB 2.007 34.422 32.500 -0.143 0.000 1.062 148 K HN 0.607 nan 8.250 nan 0.000 0.465 149 V N 0.516 120.338 119.914 -0.152 0.000 2.815 149 V HA 0.777 4.897 4.120 0.000 0.000 0.314 149 V C -0.447 175.522 176.094 -0.208 0.000 1.064 149 V CA -1.059 61.116 62.300 -0.208 0.000 0.952 149 V CB 1.433 33.023 31.823 -0.389 0.000 1.020 149 V HN 0.994 nan 8.190 nan 0.000 0.439 150 M N 0.952 120.438 119.600 -0.190 0.000 2.853 150 M HA 0.580 5.060 4.480 0.000 0.000 0.273 150 M C -0.537 175.695 176.300 -0.114 0.000 1.128 150 M CA -0.584 54.627 55.300 -0.149 0.000 0.814 150 M CB 1.847 34.378 32.600 -0.116 0.000 1.667 150 M HN 0.620 nan 8.290 nan 0.000 0.519 151 N N -0.103 118.544 118.700 -0.089 0.000 2.753 151 N HA -0.161 4.579 4.740 0.000 0.000 0.251 151 N C -1.017 174.465 175.510 -0.047 0.000 1.097 151 N CA 1.538 54.561 53.050 -0.046 0.000 0.786 151 N CB -1.279 37.203 38.487 -0.009 0.000 1.137 151 N HN 0.795 nan 8.380 nan 0.000 0.566 152 I N 0.001 120.507 120.570 -0.107 0.000 2.619 152 I HA 0.170 4.340 4.170 0.000 0.000 0.292 152 I C -0.509 175.500 176.117 -0.180 0.000 1.100 152 I CA -0.747 60.498 61.300 -0.092 0.000 1.043 152 I CB 1.718 39.689 38.000 -0.048 0.000 1.239 152 I HN -0.088 nan 8.210 nan 0.000 0.420 153 D N 8.402 128.728 120.400 -0.123 0.000 2.458 153 D HA 0.079 4.719 4.640 0.000 0.000 0.243 153 D C -1.892 174.234 176.300 -0.289 0.000 1.146 153 D CA -1.127 52.749 54.000 -0.206 0.000 0.877 153 D CB 1.936 42.728 40.800 -0.014 0.000 1.176 153 D HN 0.290 nan 8.370 nan 0.000 0.461 154 P HA -0.109 nan 4.420 nan 0.000 0.218 154 P C 0.598 177.809 177.300 -0.149 0.000 1.148 154 P CA 0.873 63.714 63.100 -0.431 0.000 0.822 154 P CB 0.333 31.604 31.700 -0.714 0.000 0.784 155 D N -1.084 119.269 120.400 -0.078 0.000 2.149 155 D HA -0.096 4.544 4.640 0.000 0.000 0.201 155 D C 1.844 178.107 176.300 -0.062 0.000 0.972 155 D CA 0.737 54.739 54.000 0.004 0.000 0.835 155 D CB -0.788 40.084 40.800 0.118 0.000 0.966 155 D HN 0.050 nan 8.370 nan 0.000 0.476 156 L N 0.255 121.445 121.223 -0.054 0.000 2.083 156 L HA -0.090 4.250 4.340 0.000 0.000 0.209 156 L C 2.022 178.824 176.870 -0.113 0.000 1.083 156 L CA 1.225 56.008 54.840 -0.094 0.000 0.752 156 L CB -0.810 41.222 42.059 -0.045 0.000 0.899 156 L HN -0.092 nan 8.230 nan 0.000 0.433 157 F N 0.950 120.771 119.950 -0.216 0.000 2.120 157 F HA -0.246 4.281 4.527 0.000 0.000 0.300 157 F C 2.303 177.945 175.800 -0.263 0.000 1.095 157 F CA 2.048 59.918 58.000 -0.216 0.000 1.249 157 F CB -0.269 38.607 39.000 -0.207 0.000 0.995 157 F HN 0.265 nan 8.300 nan 0.000 0.480 158 E N -0.382 119.636 120.200 -0.303 0.000 2.409 158 E HA -0.154 4.196 4.350 0.000 0.000 0.198 158 E C 1.455 177.757 176.600 -0.496 0.000 1.024 158 E CA 0.751 56.803 56.400 -0.581 0.000 0.861 158 E CB -0.075 29.215 29.700 -0.683 0.000 0.788 158 E HN 0.463 nan 8.360 nan 0.000 0.521 159 K N 0.088 120.220 120.400 -0.448 0.000 2.358 159 K HA 0.163 4.483 4.320 0.000 0.000 0.197 159 K C 1.104 177.253 176.600 -0.753 0.000 1.025 159 K CA -0.064 55.901 56.287 -0.536 0.000 1.104 159 K CB 0.555 32.693 32.500 -0.603 0.000 0.855 159 K HN 0.083 nan 8.250 nan 0.000 0.531 160 L N 0.174 121.057 121.223 -0.566 0.000 2.591 160 L HA 0.120 4.460 4.340 0.000 0.000 0.228 160 L C 0.960 177.687 176.870 -0.237 0.000 1.133 160 L CA 0.276 54.864 54.840 -0.421 0.000 0.880 160 L CB -0.157 41.715 42.059 -0.310 0.000 1.033 160 L HN 0.405 nan 8.230 nan 0.000 0.450 161 G N 1.051 109.722 108.800 -0.215 0.000 2.147 161 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 161 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 161 G C 0.214 175.050 174.900 -0.106 0.000 1.005 161 G CA -0.183 44.852 45.100 -0.108 0.000 0.713 161 G HN 0.313 nan 8.290 nan 0.000 0.515 162 I N 0.409 120.871 120.570 -0.181 0.000 2.474 162 I HA 0.329 4.499 4.170 0.000 0.000 0.287 162 I C 0.622 176.679 176.117 -0.101 0.000 1.048 162 I CA 0.184 61.385 61.300 -0.164 0.000 1.383 162 I CB 1.045 38.853 38.000 -0.320 0.000 1.412 162 I HN 0.161 nan 8.210 nan 0.000 0.531 163 Q N 5.859 125.638 119.800 -0.036 0.000 2.323 163 Q HA 0.317 4.657 4.340 0.000 0.000 0.271 163 Q C -1.220 174.801 176.000 0.035 0.000 1.048 163 Q CA -0.848 54.945 55.803 -0.016 0.000 0.792 163 Q CB 2.695 31.400 28.738 -0.054 0.000 1.280 163 Q HN 0.575 nan 8.270 nan 0.000 0.441 164 E N 1.966 122.190 120.200 0.040 0.000 2.227 164 E HA 0.482 4.832 4.350 0.000 0.000 0.282 164 E C -0.845 175.807 176.600 0.087 0.000 1.015 164 E CA -0.769 55.685 56.400 0.089 0.000 0.823 164 E CB 1.317 31.109 29.700 0.154 0.000 1.081 164 E HN 0.261 nan 8.360 nan 0.000 0.396 165 K N 3.226 123.704 120.400 0.130 0.000 2.652 165 K HA 0.199 4.519 4.320 0.000 0.000 0.249 165 K C -1.228 175.443 176.600 0.119 0.000 0.986 165 K CA -0.419 55.911 56.287 0.072 0.000 0.867 165 K CB 0.431 32.898 32.500 -0.056 0.000 1.201 165 K HN 0.723 nan 8.250 nan 0.000 0.450 166 N N 3.182 121.933 118.700 0.086 0.000 2.776 166 N HA -0.200 4.540 4.740 0.000 0.000 0.249 166 N C 0.418 175.987 175.510 0.099 0.000 1.111 166 N CA 0.611 53.709 53.050 0.079 0.000 0.711 166 N CB -1.245 37.288 38.487 0.076 0.000 1.065 166 N HN 1.061 nan 8.380 nan 0.000 0.556 167 G N -0.957 107.927 108.800 0.139 0.000 2.143 167 G HA2 -0.369 3.591 3.960 0.000 0.000 0.248 167 G HA3 -0.369 3.591 3.960 0.000 0.000 0.248 167 G C -0.182 174.833 174.900 0.192 0.000 0.991 167 G CA 0.880 46.093 45.100 0.188 0.000 0.689 167 G HN 0.524 nan 8.290 nan 0.000 0.522 168 K N -0.113 120.372 120.400 0.141 0.000 2.371 168 K HA 0.642 4.962 4.320 0.000 0.000 0.251 168 K C 0.023 176.630 176.600 0.012 0.000 0.934 168 K CA -1.085 55.226 56.287 0.039 0.000 0.798 168 K CB 1.812 34.312 32.500 0.000 0.000 1.204 168 K HN 0.066 nan 8.250 nan 0.000 0.427 169 I N 3.160 123.660 120.570 -0.117 0.000 2.315 169 I HA 0.199 4.369 4.170 0.000 0.000 0.291 169 I C 0.067 176.115 176.117 -0.114 0.000 1.006 169 I CA -0.380 60.852 61.300 -0.113 0.000 1.265 169 I CB 0.648 38.536 38.000 -0.188 0.000 1.387 169 I HN 0.467 nan 8.210 nan 0.000 0.475 170 H N 5.453 124.480 119.070 -0.073 0.000 2.488 170 H HA 0.483 5.039 4.556 0.000 0.000 0.322 170 H C -0.761 174.528 175.328 -0.065 0.000 1.078 170 H CA -0.506 55.510 56.048 -0.055 0.000 1.260 170 H CB 2.526 32.263 29.762 -0.043 0.000 1.425 170 H HN 0.268 nan 8.280 nan 0.000 0.471 171 V N 6.289 126.210 119.914 0.012 0.000 2.443 171 V HA 0.193 4.313 4.120 0.000 0.000 0.293 171 V C -2.286 173.807 176.094 -0.002 0.000 1.021 171 V CA -1.974 60.318 62.300 -0.015 0.000 0.848 171 V CB 1.798 33.602 31.823 -0.032 0.000 0.998 171 V HN 0.633 nan 8.190 nan 0.000 0.424 172 P HA 0.277 nan 4.420 nan 0.000 0.271 172 P C -0.727 176.577 177.300 0.007 0.000 1.220 172 P CA 0.139 63.244 63.100 0.009 0.000 0.768 172 P CB 0.942 32.650 31.700 0.013 0.000 0.848 173 V N 1.197 121.115 119.914 0.006 0.000 2.925 173 V HA 0.380 4.500 4.120 0.000 0.000 0.311 173 V C 0.901 176.996 176.094 0.002 0.000 1.104 173 V CA -0.704 61.597 62.300 0.003 0.000 0.954 173 V CB 1.749 33.568 31.823 -0.006 0.000 1.022 173 V HN 0.326 nan 8.190 nan 0.000 0.427 174 V N -0.258 119.657 119.914 0.002 0.000 3.217 174 V HA 0.734 4.854 4.120 0.000 0.000 0.264 174 V C 0.780 176.869 176.094 -0.009 0.000 1.135 174 V CA 1.189 63.488 62.300 -0.001 0.000 1.142 174 V CB -0.626 31.199 31.823 0.002 0.000 0.754 174 V HN 2.263 nan 8.190 nan 0.000 0.484 175 A N -0.408 122.403 122.820 -0.015 0.000 2.599 175 A HA 0.682 5.002 4.320 0.000 0.000 0.294 175 A C -1.085 176.479 177.584 -0.033 0.000 1.055 175 A CA -0.958 51.064 52.037 -0.025 0.000 0.683 175 A CB 1.137 20.121 19.000 -0.027 0.000 1.278 175 A HN 0.280 nan 8.150 nan 0.000 0.412 176 K N 1.238 121.614 120.400 -0.040 0.000 2.358 176 K HA 0.654 4.974 4.320 0.000 0.000 0.260 176 K C -1.313 175.243 176.600 -0.074 0.000 0.956 176 K CA -0.203 56.053 56.287 -0.051 0.000 0.834 176 K CB 1.930 34.406 32.500 -0.040 0.000 1.102 176 K HN 0.551 nan 8.250 nan 0.000 0.431 177 I N 4.940 125.449 120.570 -0.102 0.000 2.339 177 I HA 0.262 4.432 4.170 0.000 0.000 0.290 177 I C -2.236 173.760 176.117 -0.202 0.000 0.994 177 I CA -2.608 58.601 61.300 -0.152 0.000 1.191 177 I CB 1.489 39.389 38.000 -0.166 0.000 1.343 177 I HN 0.274 nan 8.210 nan 0.000 0.458 178 P HA 0.060 nan 4.420 nan 0.000 0.269 178 P C 0.494 177.567 177.300 -0.378 0.000 1.215 178 P CA -0.114 62.800 63.100 -0.309 0.000 0.780 178 P CB 0.907 32.294 31.700 -0.522 0.000 0.898 179 A N 3.091 125.776 122.820 -0.225 0.000 1.903 179 A HA -0.264 4.056 4.320 0.000 0.000 0.219 179 A C 1.895 179.393 177.584 -0.144 0.000 1.191 179 A CA 2.055 53.953 52.037 -0.232 0.000 0.638 179 A CB -1.921 17.247 19.000 0.279 0.000 0.823 179 A HN 0.812 nan 8.150 nan 0.000 0.451 180 H N -2.464 116.597 119.070 -0.015 0.000 2.545 180 H HA 0.057 4.613 4.556 0.000 0.000 0.282 180 H C 1.204 176.519 175.328 -0.022 0.000 1.020 180 H CA 1.174 57.217 56.048 -0.008 0.000 1.243 180 H CB -0.385 29.366 29.762 -0.018 0.000 1.377 180 H HN 0.365 nan 8.280 nan 0.000 0.581 181 M N 0.716 120.129 119.600 -0.310 0.000 2.561 181 M HA 0.165 4.645 4.480 0.000 0.000 0.238 181 M C 0.179 176.401 176.300 -0.130 0.000 1.131 181 M CA 0.115 55.315 55.300 -0.167 0.000 1.046 181 M CB -0.075 32.388 32.600 -0.228 0.000 1.532 181 M HN 0.158 nan 8.290 nan 0.000 0.497 182 M N -0.427 119.091 119.600 -0.137 0.000 2.249 182 M HA 0.487 4.967 4.480 0.000 0.000 0.351 182 M C 1.011 177.337 176.300 0.044 0.000 1.180 182 M CA -0.085 55.147 55.300 -0.113 0.000 1.127 182 M CB 0.749 33.265 32.600 -0.139 0.000 1.546 182 M HN 0.181 nan 8.290 nan 0.000 0.461 183 G N 0.480 109.303 108.800 0.039 0.000 3.324 183 G HA2 0.196 4.156 3.960 0.000 0.000 0.188 183 G HA3 0.196 4.156 3.960 0.000 0.000 0.188 183 G C -0.625 174.327 174.900 0.087 0.000 1.384 183 G CA -0.270 44.864 45.100 0.057 0.000 0.841 183 G HN 0.606 nan 8.290 nan 0.000 0.758 184 S N 0.327 116.001 115.700 -0.045 0.000 2.593 184 S HA 0.387 4.857 4.470 0.000 0.000 0.300 184 S C 1.369 176.051 174.600 0.136 0.000 1.267 184 S CA 1.730 59.894 58.200 -0.060 0.000 1.065 184 S CB -0.077 62.902 63.200 -0.367 0.000 0.807 184 S HN 2.174 nan 8.310 nan 0.000 0.499 185 G N 4.227 113.111 108.800 0.138 0.000 2.307 185 G HA2 -0.203 3.757 3.960 0.000 0.000 0.210 185 G HA3 -0.203 3.757 3.960 0.000 0.000 0.210 185 G C 0.243 175.190 174.900 0.078 0.000 1.005 185 G CA -0.180 45.015 45.100 0.159 0.000 0.634 185 G HN 0.773 nan 8.290 nan 0.000 0.496 186 I N 1.950 122.606 120.570 0.144 0.000 2.906 186 I HA 0.264 4.434 4.170 0.000 0.000 0.302 186 I C 1.775 177.883 176.117 -0.014 0.000 1.220 186 I CA 2.197 63.517 61.300 0.034 0.000 1.441 186 I CB 0.289 38.366 38.000 0.129 0.000 1.336 186 I HN 1.187 nan 8.210 nan 0.000 0.565 187 G N 4.017 112.775 108.800 -0.070 0.000 2.213 187 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 187 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 187 G C 0.458 175.333 174.900 -0.041 0.000 0.992 187 G CA -0.129 44.945 45.100 -0.043 0.000 0.632 187 G HN 1.030 nan 8.290 nan 0.000 0.511 188 A N 0.837 123.627 122.820 -0.051 0.000 2.555 188 A HA 0.559 4.879 4.320 0.000 0.000 0.233 188 A C 1.845 179.408 177.584 -0.036 0.000 1.060 188 A CA 1.440 53.457 52.037 -0.034 0.000 0.759 188 A CB 0.220 19.201 19.000 -0.032 0.000 0.995 188 A HN 1.680 nan 8.150 nan 0.000 0.506 189 S N 0.546 116.236 115.700 -0.017 0.000 2.453 189 S HA 0.085 4.555 4.470 0.000 0.000 0.231 189 S C 0.817 175.420 174.600 0.004 0.000 1.005 189 S CA 0.910 59.107 58.200 -0.006 0.000 0.949 189 S CB -0.182 63.018 63.200 0.000 0.000 0.774 189 S HN 1.064 nan 8.310 nan 0.000 0.510 190 S N 0.579 116.275 115.700 -0.008 0.000 2.619 190 S HA 0.455 4.925 4.470 0.000 0.000 0.280 190 S C 0.674 175.254 174.600 -0.033 0.000 1.150 190 S CA -0.276 57.920 58.200 -0.007 0.000 0.978 190 S CB 1.611 64.816 63.200 0.009 0.000 1.041 190 S HN 0.367 nan 8.310 nan 0.000 0.485 191 S N 3.426 119.090 115.700 -0.059 0.000 2.547 191 S HA 0.007 4.477 4.470 0.000 0.000 0.235 191 S C 1.608 176.188 174.600 -0.033 0.000 0.980 191 S CA 0.631 58.790 58.200 -0.069 0.000 0.941 191 S CB -0.272 62.869 63.200 -0.099 0.000 0.763 191 S HN 0.874 nan 8.310 nan 0.000 0.532 192 A N 1.515 124.318 122.820 -0.028 0.000 2.206 192 A HA 0.243 4.563 4.320 0.000 0.000 0.211 192 A C 1.920 179.507 177.584 0.006 0.000 1.158 192 A CA 0.778 52.805 52.037 -0.016 0.000 0.761 192 A CB -0.318 18.670 19.000 -0.019 0.000 0.801 192 A HN 0.734 nan 8.150 nan 0.000 0.473 193 S N -2.591 113.116 115.700 0.013 0.000 2.937 193 S HA 0.409 4.879 4.470 0.000 0.000 0.252 193 S C 0.108 174.733 174.600 0.040 0.000 1.022 193 S CA 0.339 58.554 58.200 0.025 0.000 1.079 193 S CB -0.003 63.207 63.200 0.017 0.000 1.035 193 S HN 0.369 nan 8.310 nan 0.000 0.594 194 T N 2.015 116.602 114.554 0.054 0.000 2.786 194 T HA 0.437 4.787 4.350 0.000 0.000 0.316 194 T C -2.360 172.423 174.700 0.137 0.000 1.503 194 T CA -0.555 61.601 62.100 0.093 0.000 1.019 194 T CB 1.532 70.443 68.868 0.071 0.000 1.415 194 T HN 0.309 nan 8.240 nan 0.000 0.496 195 D N 0.798 121.328 120.400 0.216 0.000 2.487 195 D HA 0.526 5.166 4.640 0.000 0.000 0.262 195 D C -0.500 176.013 176.300 0.355 0.000 1.130 195 D CA -0.438 53.721 54.000 0.265 0.000 1.038 195 D CB 0.873 41.828 40.800 0.257 0.000 1.142 195 D HN 0.813 nan 8.370 nan 0.000 0.575 196 Y N -3.041 117.321 120.300 0.102 0.000 2.597 196 Y HA 0.551 5.101 4.550 0.000 0.000 0.340 196 Y C -1.625 174.311 175.900 0.061 0.000 1.097 196 Y CA -1.363 56.798 58.100 0.101 0.000 1.037 196 Y CB 1.610 40.123 38.460 0.088 0.000 1.305 196 Y HN 0.017 nan 8.280 nan 0.000 0.463 197 D N 2.373 122.798 120.400 0.041 0.000 2.177 197 D HA 0.373 5.013 4.640 0.000 0.000 0.247 197 D C -0.455 175.740 176.300 -0.175 0.000 1.063 197 D CA -0.180 53.787 54.000 -0.056 0.000 0.867 197 D CB 2.085 42.916 40.800 0.051 0.000 1.168 197 D HN 0.561 nan 8.370 nan 0.000 0.445 198 I N 2.410 122.869 120.570 -0.186 0.000 2.421 198 I HA 0.045 4.215 4.170 0.000 0.000 0.291 198 I C 1.287 177.367 176.117 -0.061 0.000 1.089 198 I CA -0.102 61.109 61.300 -0.148 0.000 1.354 198 I CB 0.323 38.253 38.000 -0.117 0.000 1.413 198 I HN 0.279 nan 8.210 nan 0.000 0.513 199 M N 5.598 125.175 119.600 -0.038 0.000 3.310 199 M HA 0.537 5.017 4.480 0.000 0.000 0.233 199 M C -0.066 176.263 176.300 0.047 0.000 1.267 199 M CA -0.231 55.079 55.300 0.016 0.000 1.301 199 M CB 0.038 32.649 32.600 0.019 0.000 1.186 199 M HN 0.480 nan 8.290 nan 0.000 0.515 200 A N 0.680 123.544 122.820 0.072 0.000 2.260 200 A HA 0.585 4.905 4.320 0.000 0.000 0.308 200 A C 0.909 178.609 177.584 0.193 0.000 1.254 200 A CA -0.751 51.345 52.037 0.099 0.000 0.874 200 A CB 0.531 19.582 19.000 0.085 0.000 1.153 200 A HN 0.691 nan 8.150 nan 0.000 0.527 201 S N 2.457 118.237 115.700 0.134 0.000 2.428 201 S HA 0.001 4.471 4.470 0.000 0.000 0.230 201 S C 0.641 175.341 174.600 0.167 0.000 1.014 201 S CA 0.544 58.849 58.200 0.177 0.000 0.957 201 S CB -0.145 63.111 63.200 0.094 0.000 0.784 201 S HN 0.748 nan 8.310 nan 0.000 0.499 202 N N 0.656 119.320 118.700 -0.060 0.000 2.235 202 N HA 0.301 5.041 4.740 0.000 0.000 0.293 202 N C -2.594 172.596 175.510 -0.534 0.000 1.083 202 N CA -1.683 51.143 53.050 -0.374 0.000 0.801 202 N CB 2.139 40.509 38.487 -0.195 0.000 1.559 202 N HN -0.148 nan 8.380 nan 0.000 0.472 203 P HA -0.160 nan 4.420 nan 0.000 0.217 203 P C 0.503 177.654 177.300 -0.247 0.000 1.151 203 P CA 1.605 64.385 63.100 -0.532 0.000 0.849 203 P CB 0.502 31.921 31.700 -0.469 0.000 0.787 204 E N -0.186 119.885 120.200 -0.214 0.000 2.204 204 E HA -0.148 4.202 4.350 0.000 0.000 0.194 204 E C 1.626 178.171 176.600 -0.091 0.000 0.989 204 E CA 0.969 57.293 56.400 -0.126 0.000 0.824 204 E CB -0.935 28.700 29.700 -0.109 0.000 0.756 204 E HN 0.304 nan 8.360 nan 0.000 0.477 205 D N 0.256 120.599 120.400 -0.095 0.000 2.265 205 D HA -0.128 4.513 4.640 0.000 0.000 0.208 205 D C 1.185 177.460 176.300 -0.042 0.000 0.977 205 D CA 0.881 54.851 54.000 -0.050 0.000 0.871 205 D CB 0.056 40.836 40.800 -0.033 0.000 0.925 205 D HN 0.273 nan 8.370 nan 0.000 0.485 206 L N -0.812 120.372 121.223 -0.065 0.000 2.667 206 L HA 0.274 4.614 4.340 0.000 0.000 0.232 206 L C 1.310 178.150 176.870 -0.052 0.000 1.138 206 L CA -0.013 54.793 54.840 -0.057 0.000 0.921 206 L CB 0.125 42.151 42.059 -0.056 0.000 1.180 206 L HN -0.025 nan 8.230 nan 0.000 0.487 207 G N 1.361 110.130 108.800 -0.052 0.000 2.225 207 G HA2 -0.245 3.715 3.960 0.000 0.000 0.267 207 G HA3 -0.245 3.715 3.960 0.000 0.000 0.267 207 G C 0.139 175.012 174.900 -0.045 0.000 1.024 207 G CA 0.459 45.533 45.100 -0.043 0.000 0.784 207 G HN 0.299 nan 8.290 nan 0.000 0.507 208 V N -4.351 115.527 119.914 -0.059 0.000 3.001 208 V HA 0.930 5.051 4.120 0.000 0.000 0.314 208 V C 1.110 177.160 176.094 -0.074 0.000 1.099 208 V CA -0.096 62.171 62.300 -0.054 0.000 0.989 208 V CB 1.285 33.083 31.823 -0.042 0.000 1.040 208 V HN 1.129 nan 8.190 nan 0.000 0.434 209 A N 0.795 123.579 122.820 -0.060 0.000 2.014 209 A HA 0.214 4.534 4.320 0.000 0.000 0.218 209 A C 0.694 178.231 177.584 -0.079 0.000 1.163 209 A CA 1.849 53.846 52.037 -0.067 0.000 0.652 209 A CB -0.501 18.471 19.000 -0.045 0.000 0.808 209 A HN 1.070 nan 8.150 nan 0.000 0.449 210 D N -2.981 117.385 120.400 -0.057 0.000 2.654 210 D HA 0.528 5.168 4.640 0.000 0.000 0.231 210 D C -1.779 174.534 176.300 0.021 0.000 1.239 210 D CA -0.362 53.623 54.000 -0.026 0.000 0.790 210 D CB 1.319 42.119 40.800 0.000 0.000 1.480 210 D HN 0.015 nan 8.370 nan 0.000 0.442 211 L N 1.649 122.942 121.223 0.116 0.000 2.409 211 L HA 0.571 4.911 4.340 0.000 0.000 0.272 211 L C -1.075 175.889 176.870 0.157 0.000 0.980 211 L CA -0.321 54.607 54.840 0.146 0.000 0.826 211 L CB 1.560 43.761 42.059 0.237 0.000 1.268 211 L HN 0.332 nan 8.230 nan 0.000 0.407 212 K N 4.690 125.142 120.400 0.088 0.000 2.156 212 K HA 0.570 4.890 4.320 0.000 0.000 0.250 212 K C -1.016 175.611 176.600 0.046 0.000 0.955 212 K CA -0.870 55.463 56.287 0.078 0.000 0.855 212 K CB 1.717 34.251 32.500 0.058 0.000 1.101 212 K HN 0.511 nan 8.250 nan 0.000 0.434 213 L N 1.696 122.949 121.223 0.050 0.000 2.559 213 L HA 0.002 4.342 4.340 0.000 0.000 0.274 213 L C 1.287 178.171 176.870 0.023 0.000 1.205 213 L CA 0.907 55.760 54.840 0.021 0.000 0.907 213 L CB -0.095 41.981 42.059 0.030 0.000 1.153 213 L HN 1.130 nan 8.230 nan 0.000 0.490 214 G N 1.577 110.387 108.800 0.017 0.000 2.194 214 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 214 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 214 G C 0.096 175.014 174.900 0.030 0.000 0.987 214 G CA -0.356 44.763 45.100 0.031 0.000 0.635 214 G HN 0.593 nan 8.290 nan 0.000 0.520 215 D N 0.419 120.831 120.400 0.019 0.000 2.399 215 D HA 0.456 5.096 4.640 0.000 0.000 0.241 215 D C 0.816 177.129 176.300 0.022 0.000 1.133 215 D CA 0.269 54.280 54.000 0.019 0.000 0.890 215 D CB 0.851 41.660 40.800 0.016 0.000 1.201 215 D HN 0.330 nan 8.370 nan 0.000 0.432 216 I N 1.766 122.353 120.570 0.028 0.000 2.336 216 I HA 0.243 4.413 4.170 0.000 0.000 0.292 216 I C 0.186 176.308 176.117 0.009 0.000 0.991 216 I CA -0.601 60.715 61.300 0.026 0.000 1.227 216 I CB 1.284 39.307 38.000 0.038 0.000 1.366 216 I HN 0.073 nan 8.210 nan 0.000 0.466 217 V N 2.826 122.739 119.914 -0.001 0.000 3.102 217 V HA 0.979 5.099 4.120 0.000 0.000 0.312 217 V C -0.375 175.708 176.094 -0.018 0.000 1.135 217 V CA -0.844 61.446 62.300 -0.017 0.000 1.022 217 V CB 1.686 33.487 31.823 -0.035 0.000 1.056 217 V HN 0.747 nan 8.190 nan 0.000 0.436 218 A N 2.242 125.045 122.820 -0.029 0.000 2.340 218 A HA 0.925 5.245 4.320 0.000 0.000 0.331 218 A C -0.664 176.889 177.584 -0.052 0.000 1.140 218 A CA -0.794 51.226 52.037 -0.029 0.000 0.801 218 A CB 1.031 20.014 19.000 -0.028 0.000 1.234 218 A HN 0.906 nan 8.150 nan 0.000 0.469 219 I N 1.815 122.359 120.570 -0.043 0.000 2.382 219 I HA 0.205 4.375 4.170 0.000 0.000 0.286 219 I C -0.147 175.937 176.117 -0.055 0.000 1.002 219 I CA -0.217 61.033 61.300 -0.083 0.000 1.135 219 I CB 1.792 39.752 38.000 -0.066 0.000 1.288 219 I HN 0.718 nan 8.210 nan 0.000 0.448 220 Q N 5.199 124.949 119.800 -0.084 0.000 2.288 220 Q HA 0.142 4.482 4.340 0.000 0.000 0.254 220 Q C -0.379 175.616 176.000 -0.007 0.000 0.932 220 Q CA -0.270 55.508 55.803 -0.040 0.000 0.902 220 Q CB 0.742 29.457 28.738 -0.038 0.000 1.203 220 Q HN 0.522 nan 8.270 nan 0.000 0.415 221 D N 0.948 121.356 120.400 0.012 0.000 2.945 221 D HA -0.192 4.448 4.640 0.000 0.000 0.225 221 D C -0.790 175.583 176.300 0.121 0.000 1.158 221 D CA 1.190 55.178 54.000 -0.020 0.000 0.805 221 D CB -1.239 39.561 40.800 -0.000 0.000 1.098 221 D HN 0.609 nan 8.370 nan 0.000 0.426 222 H N 0.126 119.186 119.070 -0.016 0.000 2.609 222 H HA 0.343 4.899 4.556 0.000 0.000 0.344 222 H C -0.555 174.778 175.328 0.008 0.000 1.040 222 H CA -0.874 55.196 56.048 0.037 0.000 1.216 222 H CB 1.723 31.577 29.762 0.153 0.000 1.529 222 H HN -0.079 nan 8.280 nan 0.000 0.519 223 D N 2.049 122.463 120.400 0.022 0.000 2.198 223 D HA 0.096 4.736 4.640 0.000 0.000 0.245 223 D C -0.084 176.189 176.300 -0.045 0.000 1.079 223 D CA -0.385 53.606 54.000 -0.016 0.000 0.854 223 D CB 0.892 41.670 40.800 -0.037 0.000 1.148 223 D HN 0.456 nan 8.370 nan 0.000 0.456 224 N N 2.474 121.141 118.700 -0.055 0.000 2.497 224 N HA 0.060 4.800 4.740 0.000 0.000 0.284 224 N C 0.277 175.684 175.510 -0.171 0.000 1.459 224 N CA -0.075 52.915 53.050 -0.100 0.000 0.899 224 N CB 0.962 39.416 38.487 -0.053 0.000 1.316 224 N HN 0.244 nan 8.380 nan 0.000 0.500 225 S N -0.153 115.411 115.700 -0.227 0.000 2.383 225 S HA -0.008 4.462 4.470 0.000 0.000 0.227 225 S C 0.686 174.723 174.600 -0.937 0.000 1.026 225 S CA 1.307 59.190 58.200 -0.528 0.000 0.981 225 S CB 0.173 63.070 63.200 -0.505 0.000 0.818 225 S HN 0.424 nan 8.310 nan 0.000 0.472 226 Y N 0.152 120.421 120.300 -0.051 0.000 3.034 226 Y HA 0.493 5.043 4.550 0.000 0.000 0.139 226 Y C 1.665 177.526 175.900 -0.065 0.000 0.876 226 Y CA -0.548 57.522 58.100 -0.050 0.000 1.866 226 Y CB -0.854 37.581 38.460 -0.042 0.000 1.273 226 Y HN 0.167 nan 8.280 nan 0.000 0.317 227 G N 0.893 109.756 108.800 0.104 0.000 2.667 227 G HA2 0.379 4.339 3.960 0.000 0.000 0.250 227 G HA3 0.379 4.339 3.960 0.000 0.000 0.250 227 G C -0.874 173.967 174.900 -0.099 0.000 1.212 227 G CA -0.288 44.807 45.100 -0.009 0.000 0.874 227 G HN 0.074 nan 8.290 nan 0.000 0.561 228 V N 0.560 120.370 119.914 -0.172 0.000 2.465 228 V HA 0.572 4.692 4.120 0.000 0.000 0.279 228 V C 1.195 177.067 176.094 -0.370 0.000 1.045 228 V CA 0.970 63.057 62.300 -0.354 0.000 0.938 228 V CB 0.650 32.187 31.823 -0.478 0.000 0.986 228 V HN 1.791 nan 8.190 nan 0.000 0.467 229 G N 3.466 112.000 108.800 -0.443 0.000 2.171 229 G HA2 -0.224 3.737 3.960 0.000 0.000 0.238 229 G HA3 -0.224 3.737 3.960 0.000 0.000 0.238 229 G C 0.150 174.752 174.900 -0.496 0.000 1.039 229 G CA 0.186 45.019 45.100 -0.444 0.000 0.759 229 G HN 0.690 nan 8.290 nan 0.000 0.501 230 K N 0.231 120.439 120.400 -0.321 0.000 2.378 230 K HA 0.285 4.605 4.320 0.000 0.000 0.288 230 K C 0.228 176.697 176.600 -0.219 0.000 1.057 230 K CA -0.715 55.452 56.287 -0.200 0.000 0.971 230 K CB 0.159 32.605 32.500 -0.090 0.000 0.975 230 K HN 0.296 nan 8.250 nan 0.000 0.475 231 Y N 4.902 125.085 120.300 -0.195 0.000 2.465 231 Y HA 0.058 4.608 4.550 0.000 0.000 0.331 231 Y C -0.409 175.508 175.900 0.028 0.000 1.102 231 Y CA 0.343 58.443 58.100 -0.000 0.000 1.358 231 Y CB 0.471 38.976 38.460 0.076 0.000 1.213 231 Y HN 0.598 nan 8.280 nan 0.000 0.525 232 R N 6.131 126.185 120.500 -0.744 0.000 2.585 232 R HA 0.213 4.553 4.340 0.000 0.000 0.288 232 R C -1.527 174.411 176.300 -0.604 0.000 1.194 232 R CA -0.915 54.850 56.100 -0.558 0.000 1.006 232 R CB 0.808 30.980 30.300 -0.214 0.000 1.229 232 R HN 0.744 nan 8.270 nan 0.000 0.412 233 K N 2.392 122.458 120.400 -0.557 0.000 2.453 233 K HA 0.160 4.480 4.320 0.000 0.000 0.280 233 K C 0.857 177.372 176.600 -0.141 0.000 1.045 233 K CA 1.954 58.080 56.287 -0.268 0.000 1.059 233 K CB 0.402 32.865 32.500 -0.061 0.000 0.901 233 K HN 0.799 nan 8.250 nan 0.000 0.475 234 G N 2.086 110.827 108.800 -0.098 0.000 2.213 234 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 234 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 234 G C 0.212 175.077 174.900 -0.059 0.000 0.991 234 G CA -0.052 45.012 45.100 -0.060 0.000 0.629 234 G HN 0.944 nan 8.290 nan 0.000 0.517 235 A N -0.485 122.287 122.820 -0.081 0.000 2.425 235 A HA 0.737 5.057 4.320 0.000 0.000 0.242 235 A C 0.332 177.901 177.584 -0.024 0.000 1.077 235 A CA 0.719 52.726 52.037 -0.050 0.000 0.781 235 A CB 1.365 20.332 19.000 -0.055 0.000 1.020 235 A HN 1.777 nan 8.150 nan 0.000 0.494 236 V N 1.229 121.137 119.914 -0.009 0.000 2.888 236 V HA 0.707 4.827 4.120 0.000 0.000 0.309 236 V C -0.346 175.757 176.094 0.015 0.000 1.114 236 V CA -0.211 62.090 62.300 0.001 0.000 0.940 236 V CB 2.465 34.277 31.823 -0.020 0.000 1.021 236 V HN 1.070 nan 8.190 nan 0.000 0.426 237 S N 6.074 121.795 115.700 0.035 0.000 2.599 237 S HA 0.786 5.256 4.470 0.000 0.000 0.294 237 S C -1.222 173.397 174.600 0.032 0.000 1.094 237 S CA -0.586 57.642 58.200 0.048 0.000 0.931 237 S CB 1.712 64.978 63.200 0.110 0.000 1.093 237 S HN 0.626 nan 8.310 nan 0.000 0.488 238 I N 1.699 122.289 120.570 0.034 0.000 2.509 238 I HA 0.722 4.892 4.170 0.000 0.000 0.293 238 I C 0.532 176.675 176.117 0.043 0.000 1.020 238 I CA -0.268 61.049 61.300 0.028 0.000 1.088 238 I CB 1.252 39.269 38.000 0.028 0.000 1.267 238 I HN 0.813 nan 8.210 nan 0.000 0.430 239 G N 4.237 113.058 108.800 0.035 0.000 2.727 239 G HA2 0.689 4.649 3.960 0.000 0.000 0.289 239 G HA3 0.689 4.649 3.960 0.000 0.000 0.289 239 G C -1.812 173.104 174.900 0.027 0.000 1.418 239 G CA -0.436 44.689 45.100 0.042 0.000 0.818 239 G HN 0.276 nan 8.290 nan 0.000 0.486 240 V N 0.104 120.036 119.914 0.030 0.000 2.604 240 V HA 0.459 4.579 4.120 0.000 0.000 0.305 240 V C 0.082 176.174 176.094 -0.003 0.000 1.043 240 V CA -0.767 61.548 62.300 0.024 0.000 0.888 240 V CB 1.706 33.557 31.823 0.047 0.000 0.995 240 V HN 0.577 nan 8.190 nan 0.000 0.429 241 V N 5.453 125.353 119.914 -0.023 0.000 2.508 241 V HA 0.132 4.252 4.120 0.000 0.000 0.281 241 V C 0.962 177.016 176.094 -0.067 0.000 1.041 241 V CA 0.644 62.901 62.300 -0.072 0.000 1.016 241 V CB 1.329 33.113 31.823 -0.064 0.000 0.984 241 V HN 0.862 nan 8.190 nan 0.000 0.478 242 V N 1.661 121.502 119.914 -0.122 0.000 3.612 242 V HA 0.402 4.522 4.120 0.000 0.000 0.268 242 V C 0.334 176.410 176.094 -0.031 0.000 1.365 242 V CA 0.788 63.057 62.300 -0.052 0.000 1.044 242 V CB -0.398 31.431 31.823 0.010 0.000 0.820 242 V HN 1.023 nan 8.190 nan 0.000 0.444 243 H N -0.556 118.453 119.070 -0.101 0.000 2.966 243 H HA 0.815 5.371 4.556 0.000 0.000 0.330 243 H C -0.079 175.158 175.328 -0.153 0.000 1.292 243 H CA -0.195 55.772 56.048 -0.136 0.000 1.127 243 H CB 0.967 30.604 29.762 -0.209 0.000 1.863 243 H HN 0.224 nan 8.280 nan 0.000 0.543 244 S N 0.783 116.535 115.700 0.085 0.000 2.634 244 S HA 0.609 5.079 4.470 0.000 0.000 0.261 244 S C 0.670 175.217 174.600 -0.088 0.000 1.271 244 S CA -0.443 57.743 58.200 -0.022 0.000 0.985 244 S CB 0.282 63.495 63.200 0.021 0.000 0.968 244 S HN 1.095 nan 8.310 nan 0.000 0.568 245 A N -0.164 122.502 122.820 -0.257 0.000 2.429 245 A HA 0.485 4.805 4.320 0.000 0.000 0.242 245 A C 0.273 177.767 177.584 -0.149 0.000 1.088 245 A CA -0.342 51.502 52.037 -0.321 0.000 0.784 245 A CB -0.905 17.819 19.000 -0.459 0.000 1.038 245 A HN 1.015 nan 8.150 nan 0.000 0.501 246 C N -0.490 118.735 119.300 -0.125 0.000 2.802 246 C HA 0.537 4.997 4.460 0.000 0.000 0.307 246 C C 1.583 176.577 174.990 0.007 0.000 1.222 246 C CA 0.006 58.954 59.018 -0.117 0.000 1.580 246 C CB 1.169 28.717 27.740 -0.319 0.000 2.119 246 C HN 1.025 nan 8.230 nan 0.000 0.479 247 V N -0.490 119.446 119.914 0.036 0.000 3.354 247 V HA 0.130 4.250 4.120 0.000 0.000 0.258 247 V C 0.762 176.903 176.094 0.078 0.000 1.159 247 V CA 0.865 63.203 62.300 0.063 0.000 1.125 247 V CB -0.470 31.392 31.823 0.064 0.000 0.774 247 V HN 0.727 nan 8.190 nan 0.000 0.464 248 S N 1.393 117.148 115.700 0.091 0.000 2.632 248 S HA 0.756 5.226 4.470 0.000 0.000 0.271 248 S C 0.508 175.230 174.600 0.204 0.000 1.260 248 S CA 0.052 58.329 58.200 0.129 0.000 1.010 248 S CB 1.314 64.573 63.200 0.098 0.000 0.965 248 S HN 0.929 nan 8.310 nan 0.000 0.534 249 A N 0.997 123.920 122.820 0.173 0.000 2.566 249 A HA 0.460 4.780 4.320 0.000 0.000 0.245 249 A C 1.494 179.193 177.584 0.191 0.000 1.056 249 A CA 0.403 52.530 52.037 0.150 0.000 0.757 249 A CB -1.255 17.807 19.000 0.103 0.000 0.979 249 A HN 1.840 nan 8.150 nan 0.000 0.508 250 G N 1.722 110.586 108.800 0.107 0.000 2.176 250 G HA2 -0.183 3.777 3.960 0.000 0.000 0.253 250 G HA3 -0.183 3.777 3.960 0.000 0.000 0.253 250 G C 0.201 175.030 174.900 -0.118 0.000 0.979 250 G CA 0.491 45.588 45.100 -0.004 0.000 0.641 250 G HN 1.061 nan 8.290 nan 0.000 0.530 251 H N -0.044 119.075 119.070 0.082 0.000 2.651 251 H HA 0.703 5.259 4.556 0.000 0.000 0.353 251 H C 0.616 175.942 175.328 -0.004 0.000 1.178 251 H CA 0.264 56.352 56.048 0.068 0.000 1.224 251 H CB 1.907 31.726 29.762 0.095 0.000 1.702 251 H HN 0.893 nan 8.280 nan 0.000 0.550 252 G N 0.408 109.252 108.800 0.073 0.000 2.325 252 G HA2 0.127 4.087 3.960 0.000 0.000 0.295 252 G HA3 0.127 4.087 3.960 0.000 0.000 0.295 252 G C -3.172 171.659 174.900 -0.116 0.000 1.274 252 G CA -1.025 44.055 45.100 -0.034 0.000 0.857 252 G HN 0.236 nan 8.290 nan 0.000 0.499 253 P HA 0.317 nan 4.420 nan 0.000 0.262 253 P C 0.560 177.550 177.300 -0.516 0.000 1.182 253 P CA 0.634 63.485 63.100 -0.416 0.000 0.761 253 P CB 0.753 32.263 31.700 -0.316 0.000 0.795 254 G N 2.227 110.374 108.800 -1.087 0.000 2.444 254 G HA2 0.479 4.439 3.960 0.000 0.000 0.268 254 G HA3 0.479 4.439 3.960 0.000 0.000 0.268 254 G C -0.981 173.733 174.900 -0.310 0.000 1.203 254 G CA -0.301 44.417 45.100 -0.636 0.000 0.835 254 G HN 0.355 nan 8.290 nan 0.000 0.543 255 V N 1.596 121.438 119.914 -0.121 0.000 2.588 255 V HA 0.348 4.468 4.120 0.000 0.000 0.304 255 V C -0.196 175.953 176.094 0.092 0.000 1.042 255 V CA -0.729 61.543 62.300 -0.046 0.000 0.877 255 V CB 1.843 33.605 31.823 -0.101 0.000 0.996 255 V HN 0.539 nan 8.190 nan 0.000 0.425 256 V N 5.409 125.370 119.914 0.079 0.000 2.407 256 V HA 0.353 4.473 4.120 0.000 0.000 0.278 256 V C 0.129 176.281 176.094 0.096 0.000 1.037 256 V CA -0.530 61.835 62.300 0.107 0.000 0.900 256 V CB 1.828 33.701 31.823 0.084 0.000 0.983 256 V HN 0.640 nan 8.190 nan 0.000 0.459 257 V N 6.848 126.830 119.914 0.113 0.000 2.555 257 V HA 0.202 4.322 4.120 0.000 0.000 0.286 257 V C 1.027 177.145 176.094 0.040 0.000 1.044 257 V CA 0.279 62.633 62.300 0.090 0.000 1.026 257 V CB 1.151 33.030 31.823 0.094 0.000 0.981 257 V HN 0.893 nan 8.190 nan 0.000 0.480 258 I N 1.472 122.064 120.570 0.036 0.000 4.288 258 I HA 0.491 4.661 4.170 0.000 0.000 0.331 258 I C 0.350 176.468 176.117 0.002 0.000 1.322 258 I CA 0.392 61.702 61.300 0.016 0.000 1.149 258 I CB 0.488 38.521 38.000 0.055 0.000 1.112 258 I HN 0.576 nan 8.210 nan 0.000 0.403 259 M N 0.922 120.532 119.600 0.015 0.000 2.471 259 M HA 0.509 4.989 4.480 0.000 0.000 0.284 259 M C -1.664 174.633 176.300 -0.005 0.000 1.203 259 M CA -0.156 55.145 55.300 0.003 0.000 0.915 259 M CB 2.590 35.222 32.600 0.053 0.000 1.734 259 M HN 0.025 nan 8.290 nan 0.000 0.485 260 T N 2.069 116.605 114.554 -0.030 0.000 2.889 260 T HA 0.918 5.268 4.350 0.000 0.000 0.315 260 T C -0.779 173.898 174.700 -0.038 0.000 1.291 260 T CA 0.478 62.561 62.100 -0.028 0.000 1.028 260 T CB 1.954 70.795 68.868 -0.044 0.000 1.235 260 T HN 1.187 nan 8.240 nan 0.000 0.491 261 G N 2.278 111.061 108.800 -0.029 0.000 2.399 261 G HA2 0.379 4.339 3.960 0.000 0.000 0.256 261 G HA3 0.379 4.339 3.960 0.000 0.000 0.256 261 G C -1.803 173.083 174.900 -0.023 0.000 1.236 261 G CA -0.414 44.670 45.100 -0.026 0.000 0.914 261 G HN 0.825 nan 8.290 nan 0.000 0.482 262 D N -0.254 120.134 120.400 -0.020 0.000 2.225 262 D HA 0.404 5.044 4.640 0.000 0.000 0.249 262 D C 1.684 177.967 176.300 -0.029 0.000 1.052 262 D CA 0.139 54.126 54.000 -0.023 0.000 0.909 262 D CB 1.486 42.278 40.800 -0.015 0.000 1.186 262 D HN 0.567 nan 8.370 nan 0.000 0.431 263 E N 1.006 121.187 120.200 -0.032 0.000 2.331 263 E HA -0.222 4.128 4.350 0.000 0.000 0.199 263 E C 1.225 177.800 176.600 -0.040 0.000 1.008 263 E CA 1.135 57.512 56.400 -0.038 0.000 0.843 263 E CB -0.190 29.490 29.700 -0.033 0.000 0.761 263 E HN 0.347 nan 8.360 nan 0.000 0.507 264 S N 0.302 115.985 115.700 -0.028 0.000 2.481 264 S HA -0.024 4.447 4.470 0.000 0.000 0.231 264 S C 1.659 176.244 174.600 -0.024 0.000 0.996 264 S CA 0.428 58.614 58.200 -0.022 0.000 0.942 264 S CB 0.127 63.322 63.200 -0.008 0.000 0.768 264 S HN 0.146 nan 8.310 nan 0.000 0.520 265 K N 0.319 120.701 120.400 -0.029 0.000 2.399 265 K HA 0.435 4.755 4.320 0.000 0.000 0.196 265 K C 0.219 176.772 176.600 -0.078 0.000 1.117 265 K CA 0.204 56.473 56.287 -0.030 0.000 0.965 265 K CB 0.464 32.963 32.500 -0.001 0.000 0.983 265 K HN 0.428 nan 8.250 nan 0.000 0.531 266 I N 2.775 123.295 120.570 -0.083 0.000 2.362 266 I HA 0.260 4.430 4.170 0.000 0.000 0.289 266 I C -0.491 175.548 176.117 -0.130 0.000 0.994 266 I CA -0.566 60.672 61.300 -0.103 0.000 1.158 266 I CB 1.393 39.353 38.000 -0.065 0.000 1.315 266 I HN -0.228 nan 8.210 nan 0.000 0.451 267 L N 8.371 129.471 121.223 -0.205 0.000 2.337 267 L HA 0.432 4.772 4.340 0.000 0.000 0.269 267 L C -2.465 174.312 176.870 -0.155 0.000 1.018 267 L CA -1.790 52.911 54.840 -0.230 0.000 0.876 267 L CB 1.155 42.938 42.059 -0.460 0.000 1.236 267 L HN 0.231 nan 8.230 nan 0.000 0.436 268 P HA 0.179 nan 4.420 nan 0.000 0.276 268 P C -0.877 176.406 177.300 -0.028 0.000 1.230 268 P CA -0.141 62.931 63.100 -0.047 0.000 0.776 268 P CB 0.823 32.501 31.700 -0.036 0.000 0.888 269 E N 1.471 121.670 120.200 -0.003 0.000 2.155 269 E HA 0.174 4.524 4.350 0.000 0.000 0.264 269 E C -0.504 176.102 176.600 0.010 0.000 0.886 269 E CA -0.725 55.685 56.400 0.017 0.000 0.752 269 E CB 1.620 31.355 29.700 0.057 0.000 1.133 269 E HN 0.450 nan 8.360 nan 0.000 0.414 270 E N 3.025 123.227 120.200 0.004 0.000 2.376 270 E HA 0.182 4.532 4.350 0.000 0.000 0.266 270 E C -0.502 176.101 176.600 0.004 0.000 1.009 270 E CA -0.389 56.011 56.400 0.001 0.000 0.902 270 E CB 0.642 30.340 29.700 -0.004 0.000 0.972 270 E HN 0.319 nan 8.360 nan 0.000 0.439 271 V N 0.901 120.818 119.914 0.004 0.000 3.167 271 V HA 0.342 4.462 4.120 0.000 0.000 0.310 271 V C 0.693 176.789 176.094 0.002 0.000 1.207 271 V CA -0.725 61.578 62.300 0.005 0.000 1.059 271 V CB 1.743 33.572 31.823 0.010 0.000 1.079 271 V HN 0.801 nan 8.190 nan 0.000 0.446 272 E N -0.002 120.199 120.200 0.001 0.000 2.107 272 E HA 0.046 4.396 4.350 0.000 0.000 0.191 272 E C 0.763 177.362 176.600 -0.001 0.000 0.982 272 E CA 0.871 57.270 56.400 -0.002 0.000 0.809 272 E CB 0.331 30.029 29.700 -0.003 0.000 0.756 272 E HN 0.554 nan 8.360 nan 0.000 0.459 273 R N -0.287 120.214 120.500 0.002 0.000 2.515 273 R HA 0.499 4.839 4.340 0.000 0.000 0.291 273 R C -1.964 174.343 176.300 0.011 0.000 1.046 273 R CA -0.219 55.881 56.100 -0.001 0.000 0.914 273 R CB 1.792 32.086 30.300 -0.011 0.000 1.191 273 R HN -0.016 nan 8.270 nan 0.000 0.435 274 A N 4.598 127.427 122.820 0.014 0.000 2.679 274 A HA 0.387 4.707 4.320 0.000 0.000 0.288 274 A C -1.616 175.988 177.584 0.033 0.000 1.160 274 A CA -0.715 51.348 52.037 0.042 0.000 0.763 274 A CB 0.972 19.999 19.000 0.046 0.000 1.270 274 A HN 0.672 nan 8.150 nan 0.000 0.417 275 N N 2.782 121.484 118.700 0.003 0.000 2.425 275 N HA 0.231 4.971 4.740 0.000 0.000 0.289 275 N C 0.748 176.196 175.510 -0.103 0.000 1.074 275 N CA -0.423 52.608 53.050 -0.033 0.000 0.905 275 N CB 1.649 40.099 38.487 -0.061 0.000 1.586 275 N HN 0.659 nan 8.380 nan 0.000 0.490 276 I N 1.081 121.667 120.570 0.026 0.000 2.700 276 I HA -0.128 4.042 4.170 0.000 0.000 0.261 276 I C 1.714 177.784 176.117 -0.079 0.000 1.219 276 I CA 1.094 62.455 61.300 0.102 0.000 1.463 276 I CB -0.205 37.903 38.000 0.180 0.000 1.092 276 I HN 0.377 nan 8.210 nan 0.000 0.452 277 S N 0.702 116.336 115.700 -0.110 0.000 2.447 277 S HA -0.160 4.310 4.470 0.000 0.000 0.233 277 S C 1.409 175.865 174.600 -0.240 0.000 1.006 277 S CA 1.089 59.227 58.200 -0.104 0.000 0.957 277 S CB -0.576 62.577 63.200 -0.078 0.000 0.773 277 S HN 0.498 nan 8.310 nan 0.000 0.507 278 D N 0.765 120.869 120.400 -0.494 0.000 2.350 278 D HA -0.016 4.624 4.640 0.000 0.000 0.216 278 D C 0.069 176.019 176.300 -0.583 0.000 0.968 278 D CA 0.837 54.486 54.000 -0.586 0.000 0.894 278 D CB -0.193 40.155 40.800 -0.754 0.000 0.909 278 D HN 0.670 nan 8.370 nan 0.000 0.520 279 Y N -0.174 120.069 120.300 -0.095 0.000 2.720 279 Y HA 0.421 4.971 4.550 0.000 0.000 0.277 279 Y C 0.579 176.310 175.900 -0.283 0.000 1.144 279 Y CA -0.518 57.492 58.100 -0.149 0.000 1.221 279 Y CB 0.633 39.007 38.460 -0.145 0.000 1.163 279 Y HN -0.264 nan 8.280 nan 0.000 0.537 280 L N 0.000 121.109 121.223 -0.191 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.725 54.840 -0.191 0.000 0.813 280 L CB 0.000 41.698 42.059 -0.602 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502