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 3d8r_1_A DATA FIRST_RESID -1 DATA SEQUENCE TXMRIAYAGL RRKEEFKALA EKLGFTPLLF PVQATEKVPV PEYRDQVREL DATA SEQUENCE AQGVDLFLAT TGVGVRDLLE AGKALGLDLE GPLAKAFRLA RGAKAARALK DATA SEQUENCE EAGLPPHAVG DGTSKSLLPL LPQGRGVAAL QLYGKPLPLL ENALAERGYR DATA SEQUENCE VLPLMPYRHL PDPEGILRLE EAVLRGEVDA LAFVAAIQVE FLFEGAKDPK DATA SEQUENCE ALREALNTRV KALAVGRVTA DALREWGVKP FYVDETERLG SLLQGFKRAL DATA SEQUENCE QKEV 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 -1 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.748 174.700 0.080 0.000 1.109 -1 T CA 0.000 62.109 62.100 0.014 0.000 1.349 -1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 R N 2.049 122.680 120.500 0.218 0.000 2.338 2 R HA 0.776 5.116 4.340 0.001 0.000 0.317 2 R C -1.076 175.320 176.300 0.160 0.000 0.968 2 R CA -0.445 55.770 56.100 0.191 0.000 0.849 2 R CB 1.422 31.810 30.300 0.147 0.000 1.128 2 R HN 0.531 nan 8.270 nan 0.000 0.448 3 I N 2.447 123.117 120.570 0.167 0.000 2.355 3 I HA 0.358 4.529 4.170 0.001 0.000 0.288 3 I C 0.129 176.390 176.117 0.240 0.000 0.999 3 I CA -0.784 60.588 61.300 0.120 0.000 1.163 3 I CB 1.878 39.904 38.000 0.043 0.000 1.316 3 I HN 0.638 nan 8.210 nan 0.000 0.454 4 A N 6.528 129.411 122.820 0.105 0.000 2.354 4 A HA 0.385 4.705 4.320 0.001 0.000 0.269 4 A C -1.190 176.329 177.584 -0.108 0.000 1.109 4 A CA -0.122 51.979 52.037 0.106 0.000 0.800 4 A CB 0.349 19.390 19.000 0.069 0.000 1.045 4 A HN 0.718 nan 8.150 nan 0.000 0.489 5 Y N 2.053 122.097 120.300 -0.426 0.000 2.328 5 Y HA 0.480 5.027 4.550 -0.005 0.000 0.337 5 Y C 0.742 176.384 175.900 -0.430 0.000 0.966 5 Y CA -0.344 57.300 58.100 -0.760 0.000 1.136 5 Y CB 1.698 39.252 38.460 -1.510 0.000 1.170 5 Y HN 0.682 nan 8.280 nan 0.000 0.470 6 A N 4.227 126.568 122.820 -0.799 0.000 2.275 6 A HA 0.304 4.624 4.320 0.001 0.000 0.212 6 A C 1.042 178.236 177.584 -0.650 0.000 1.201 6 A CA 0.449 52.128 52.037 -0.597 0.000 0.843 6 A CB -0.611 18.040 19.000 -0.583 0.000 0.873 6 A HN 0.862 nan 8.150 nan 0.000 0.492 7 G N -1.333 106.712 108.800 -1.259 0.000 2.539 7 G HA2 0.390 4.351 3.960 0.001 0.000 0.258 7 G HA3 0.390 4.351 3.960 0.001 0.000 0.258 7 G C 0.528 175.185 174.900 -0.404 0.000 1.202 7 G CA -0.278 44.287 45.100 -0.892 0.000 0.851 7 G HN 0.231 nan 8.290 nan 0.000 0.556 8 L N -0.247 120.852 121.223 -0.207 0.000 2.253 8 L HA 0.398 4.738 4.340 0.001 0.000 0.205 8 L C 1.609 178.460 176.870 -0.031 0.000 1.078 8 L CA 0.889 55.650 54.840 -0.132 0.000 0.805 8 L CB -0.281 41.643 42.059 -0.226 0.000 0.963 8 L HN 0.512 nan 8.230 nan 0.000 0.459 9 R N -0.983 119.530 120.500 0.021 0.000 2.782 9 R HA 0.547 4.887 4.340 0.001 0.000 0.258 9 R C -0.098 176.310 176.300 0.181 0.000 1.055 9 R CA -0.786 55.359 56.100 0.075 0.000 1.065 9 R CB 0.632 30.962 30.300 0.049 0.000 1.172 9 R HN -0.070 nan 8.270 nan 0.000 0.510 10 R N 0.126 120.698 120.500 0.120 0.000 3.770 10 R HA -0.247 4.093 4.340 0.001 0.000 0.305 10 R C 0.459 176.781 176.300 0.037 0.000 1.184 10 R CA 0.846 57.000 56.100 0.090 0.000 0.823 10 R CB -1.463 28.901 30.300 0.107 0.000 1.285 10 R HN 0.624 nan 8.270 nan 0.000 0.499 11 K N 0.874 121.327 120.400 0.088 0.000 2.103 11 K HA -0.156 4.165 4.320 0.001 0.000 0.207 11 K C 1.595 178.216 176.600 0.034 0.000 1.048 11 K CA 1.347 57.669 56.287 0.058 0.000 0.930 11 K CB 0.013 32.570 32.500 0.095 0.000 0.716 11 K HN 0.253 nan 8.250 nan 0.000 0.444 12 E N 0.589 120.804 120.200 0.026 0.000 2.158 12 E HA -0.154 4.197 4.350 0.001 0.000 0.191 12 E C 1.893 178.489 176.600 -0.006 0.000 0.982 12 E CA 0.701 57.109 56.400 0.014 0.000 0.823 12 E CB 0.093 29.800 29.700 0.012 0.000 0.766 12 E HN 0.387 nan 8.360 nan 0.000 0.468 13 E N 0.256 120.451 120.200 -0.008 0.000 2.051 13 E HA -0.188 4.162 4.350 0.001 0.000 0.192 13 E C 2.009 178.573 176.600 -0.060 0.000 0.991 13 E CA 0.750 57.136 56.400 -0.023 0.000 0.799 13 E CB -0.216 29.482 29.700 -0.004 0.000 0.748 13 E HN 0.142 nan 8.360 nan 0.000 0.449 14 F N 1.830 121.619 119.950 -0.269 0.000 2.091 14 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 14 F C 2.087 177.765 175.800 -0.204 0.000 1.103 14 F CA 1.930 59.708 58.000 -0.371 0.000 1.228 14 F CB -0.105 38.373 39.000 -0.869 0.000 0.984 14 F HN -0.102 nan 8.300 nan 0.000 0.477 15 K N 0.161 120.484 120.400 -0.127 0.000 2.032 15 K HA -0.199 4.122 4.320 0.001 0.000 0.209 15 K C 2.332 178.824 176.600 -0.179 0.000 1.048 15 K CA 1.420 57.618 56.287 -0.147 0.000 0.927 15 K CB -0.686 31.807 32.500 -0.012 0.000 0.712 15 K HN 0.403 nan 8.250 nan 0.000 0.441 16 A N 1.357 124.104 122.820 -0.123 0.000 1.902 16 A HA -0.137 4.183 4.320 0.001 0.000 0.217 16 A C 2.154 179.671 177.584 -0.111 0.000 1.181 16 A CA 1.286 53.269 52.037 -0.091 0.000 0.623 16 A CB -0.619 18.348 19.000 -0.055 0.000 0.818 16 A HN 0.161 nan 8.150 nan 0.000 0.443 17 L N -0.839 120.290 121.223 -0.156 0.000 2.056 17 L HA -0.172 4.169 4.340 0.001 0.000 0.207 17 L C 3.099 179.884 176.870 -0.142 0.000 1.078 17 L CA 1.057 55.818 54.840 -0.133 0.000 0.749 17 L CB -0.539 41.438 42.059 -0.136 0.000 0.901 17 L HN 0.429 nan 8.230 nan 0.000 0.433 18 A N -0.044 122.594 122.820 -0.302 0.000 1.877 18 A HA -0.214 4.107 4.320 0.001 0.000 0.216 18 A C 2.177 179.754 177.584 -0.013 0.000 1.186 18 A CA 1.647 53.570 52.037 -0.191 0.000 0.620 18 A CB -0.442 18.254 19.000 -0.506 0.000 0.822 18 A HN 0.443 nan 8.150 nan 0.000 0.443 19 E N -0.516 119.640 120.200 -0.074 0.000 2.077 19 E HA -0.202 4.149 4.350 0.001 0.000 0.193 19 E C 2.077 178.653 176.600 -0.040 0.000 0.989 19 E CA 1.329 57.704 56.400 -0.041 0.000 0.800 19 E CB -0.129 29.542 29.700 -0.047 0.000 0.746 19 E HN 0.624 nan 8.360 nan 0.000 0.452 20 K N 0.718 121.093 120.400 -0.040 0.000 2.097 20 K HA -0.104 4.216 4.320 0.001 0.000 0.206 20 K C 1.756 178.335 176.600 -0.036 0.000 1.049 20 K CA 0.881 57.148 56.287 -0.035 0.000 0.933 20 K CB 0.081 32.563 32.500 -0.029 0.000 0.717 20 K HN 0.087 nan 8.250 nan 0.000 0.442 21 L N -0.724 120.494 121.223 -0.008 0.000 2.592 21 L HA 0.162 4.502 4.340 0.001 0.000 0.227 21 L C 0.811 177.547 176.870 -0.222 0.000 1.127 21 L CA 0.378 55.206 54.840 -0.020 0.000 0.884 21 L CB 0.588 42.748 42.059 0.168 0.000 1.065 21 L HN 0.498 nan 8.230 nan 0.000 0.457 22 G N -0.370 108.311 108.800 -0.198 0.000 2.140 22 G HA2 -0.263 3.697 3.960 0.001 0.000 0.211 22 G HA3 -0.263 3.697 3.960 0.001 0.000 0.211 22 G C -0.095 174.556 174.900 -0.415 0.000 1.013 22 G CA -0.501 44.419 45.100 -0.300 0.000 0.705 22 G HN 0.161 nan 8.290 nan 0.000 0.508 23 F N 0.126 120.058 119.950 -0.029 0.000 2.523 23 F HA 0.650 5.177 4.527 0.000 0.000 0.329 23 F C 0.957 176.748 175.800 -0.015 0.000 1.061 23 F CA -0.734 57.265 58.000 -0.002 0.000 0.967 23 F CB 1.857 40.871 39.000 0.023 0.000 1.218 23 F HN -0.065 nan 8.300 nan 0.000 0.480 24 T N 4.325 119.023 114.554 0.239 0.000 2.729 24 T HA 0.252 4.602 4.350 0.001 0.000 0.296 24 T C -2.588 172.210 174.700 0.164 0.000 0.928 24 T CA -1.223 60.965 62.100 0.147 0.000 1.045 24 T CB 0.524 69.463 68.868 0.119 0.000 0.902 24 T HN 0.158 nan 8.240 nan 0.000 0.500 25 P HA 0.420 nan 4.420 nan 0.000 0.293 25 P C -0.947 176.496 177.300 0.238 0.000 1.300 25 P CA -0.476 62.758 63.100 0.224 0.000 0.792 25 P CB 0.921 32.671 31.700 0.083 0.000 0.925 26 L N 3.788 125.183 121.223 0.287 0.000 2.354 26 L HA 0.537 4.878 4.340 0.001 0.000 0.269 26 L C 0.091 176.995 176.870 0.057 0.000 1.005 26 L CA -1.099 53.815 54.840 0.123 0.000 0.819 26 L CB 1.957 44.135 42.059 0.198 0.000 1.311 26 L HN 0.182 nan 8.230 nan 0.000 0.423 27 L N 2.854 123.963 121.223 -0.190 0.000 2.298 27 L HA 0.463 4.803 4.340 0.001 0.000 0.284 27 L C -1.192 175.418 176.870 -0.433 0.000 1.013 27 L CA -0.090 54.645 54.840 -0.176 0.000 0.824 27 L CB 1.102 43.101 42.059 -0.100 0.000 1.221 27 L HN 0.446 nan 8.230 nan 0.000 0.418 28 F N 4.305 124.187 119.950 -0.113 0.000 2.769 28 F HA 0.306 4.837 4.527 0.007 0.000 0.358 28 F C -2.110 173.583 175.800 -0.178 0.000 1.285 28 F CA -1.727 56.194 58.000 -0.132 0.000 1.199 28 F CB 1.300 40.210 39.000 -0.150 0.000 1.558 28 F HN 0.268 nan 8.300 nan 0.000 0.583 29 P HA 0.065 nan 4.420 nan 0.000 0.271 29 P C 0.545 177.831 177.300 -0.024 0.000 1.218 29 P CA 0.083 63.136 63.100 -0.079 0.000 0.780 29 P CB 2.146 33.798 31.700 -0.079 0.000 0.901 30 V N -0.835 119.070 119.914 -0.016 0.000 3.605 30 V HA 0.247 4.368 4.120 0.001 0.000 0.284 30 V C 0.603 176.786 176.094 0.147 0.000 1.386 30 V CA 0.376 62.711 62.300 0.058 0.000 1.053 30 V CB -0.794 31.086 31.823 0.095 0.000 0.857 30 V HN 0.343 nan 8.190 nan 0.000 0.436 31 Q N 1.387 121.257 119.800 0.118 0.000 2.256 31 Q HA 0.792 5.133 4.340 0.001 0.000 0.257 31 Q C 0.062 176.093 176.000 0.051 0.000 0.936 31 Q CA -0.001 55.904 55.803 0.170 0.000 0.903 31 Q CB 2.089 30.907 28.738 0.134 0.000 1.263 31 Q HN 0.590 nan 8.270 nan 0.000 0.440 32 A N 0.822 123.686 122.820 0.074 0.000 2.313 32 A HA 0.232 4.552 4.320 0.001 0.000 0.261 32 A C 1.131 178.791 177.584 0.127 0.000 1.090 32 A CA -0.026 52.045 52.037 0.056 0.000 0.807 32 A CB 0.229 19.249 19.000 0.034 0.000 1.055 32 A HN 0.919 nan 8.150 nan 0.000 0.492 33 T N -1.022 113.590 114.554 0.097 0.000 2.867 33 T HA -0.057 4.293 4.350 0.001 0.000 0.268 33 T C 0.730 175.558 174.700 0.214 0.000 1.057 33 T CA 1.218 63.416 62.100 0.163 0.000 1.136 33 T CB -0.459 68.452 68.868 0.073 0.000 0.874 33 T HN 0.732 nan 8.240 nan 0.000 0.466 34 E N 1.439 121.700 120.200 0.101 0.000 2.442 34 E HA 0.146 4.497 4.350 0.001 0.000 0.262 34 E C -0.408 176.177 176.600 -0.025 0.000 1.004 34 E CA 0.217 56.627 56.400 0.015 0.000 0.928 34 E CB 0.425 30.125 29.700 0.000 0.000 0.937 34 E HN 0.409 nan 8.360 nan 0.000 0.446 35 K N 1.920 122.233 120.400 -0.145 0.000 2.350 35 K HA 0.543 4.863 4.320 0.001 0.000 0.241 35 K C -1.004 175.536 176.600 -0.100 0.000 0.994 35 K CA -0.999 55.168 56.287 -0.200 0.000 0.839 35 K CB 2.021 34.293 32.500 -0.379 0.000 1.244 35 K HN 0.393 nan 8.250 nan 0.000 0.443 36 V N -1.939 117.966 119.914 -0.016 0.000 3.130 36 V HA 0.536 4.656 4.120 0.001 0.000 0.310 36 V C -2.884 173.295 176.094 0.141 0.000 1.158 36 V CA -3.036 59.297 62.300 0.055 0.000 1.029 36 V CB 1.608 33.455 31.823 0.039 0.000 1.057 36 V HN 0.532 nan 8.190 nan 0.000 0.436 37 P HA 0.206 nan 4.420 nan 0.000 0.268 37 P C -0.429 176.873 177.300 0.004 0.000 1.205 37 P CA 0.066 63.199 63.100 0.055 0.000 0.771 37 P CB 0.594 32.329 31.700 0.059 0.000 0.858 38 V N 6.930 126.803 119.914 -0.068 0.000 2.455 38 V HA 0.084 4.204 4.120 0.001 0.000 0.273 38 V C -1.275 174.847 176.094 0.046 0.000 1.045 38 V CA -0.823 61.475 62.300 -0.003 0.000 0.976 38 V CB 0.853 32.664 31.823 -0.020 0.000 0.993 38 V HN 0.585 nan 8.190 nan 0.000 0.475 39 P HA -0.035 nan 4.420 nan 0.000 0.223 39 P C 1.079 178.417 177.300 0.063 0.000 1.151 39 P CA 0.596 63.730 63.100 0.057 0.000 0.787 39 P CB 0.359 32.086 31.700 0.045 0.000 0.788 40 E N -1.913 118.327 120.200 0.065 0.000 2.338 40 E HA -0.181 4.169 4.350 0.001 0.000 0.197 40 E C 1.603 178.251 176.600 0.080 0.000 1.007 40 E CA 0.516 56.950 56.400 0.058 0.000 0.849 40 E CB -0.924 28.806 29.700 0.050 0.000 0.774 40 E HN 0.295 nan 8.360 nan 0.000 0.506 41 Y N 1.752 122.031 120.300 -0.036 0.000 2.128 41 Y HA -0.258 4.295 4.550 0.004 0.000 0.284 41 Y C 1.850 177.729 175.900 -0.035 0.000 1.154 41 Y CA 1.740 59.810 58.100 -0.050 0.000 1.149 41 Y CB -0.057 38.342 38.460 -0.101 0.000 0.976 41 Y HN -0.129 nan 8.280 nan 0.000 0.505 42 R N -0.054 120.415 120.500 -0.051 0.000 2.103 42 R HA -0.201 4.139 4.340 0.001 0.000 0.242 42 R C 1.793 178.009 176.300 -0.139 0.000 1.142 42 R CA 1.705 57.730 56.100 -0.125 0.000 0.960 42 R CB -0.396 29.888 30.300 -0.026 0.000 0.858 42 R HN 0.374 nan 8.270 nan 0.000 0.439 43 D N 0.193 120.545 120.400 -0.081 0.000 2.178 43 D HA -0.122 4.518 4.640 0.001 0.000 0.202 43 D C 1.905 178.152 176.300 -0.087 0.000 0.974 43 D CA 1.060 55.020 54.000 -0.067 0.000 0.841 43 D CB -0.047 40.735 40.800 -0.029 0.000 0.953 43 D HN 0.325 nan 8.370 nan 0.000 0.478 44 Q N 0.035 119.767 119.800 -0.114 0.000 2.079 44 Q HA -0.070 4.271 4.340 0.001 0.000 0.200 44 Q C 2.328 178.226 176.000 -0.171 0.000 0.974 44 Q CA 0.750 56.489 55.803 -0.107 0.000 0.840 44 Q CB 0.184 28.887 28.738 -0.058 0.000 0.898 44 Q HN 0.147 nan 8.270 nan 0.000 0.430 45 V N 0.896 120.612 119.914 -0.330 0.000 2.358 45 V HA -0.262 3.858 4.120 0.001 0.000 0.246 45 V C 2.123 178.123 176.094 -0.158 0.000 1.047 45 V CA 1.733 63.857 62.300 -0.293 0.000 1.035 45 V CB -0.553 31.011 31.823 -0.432 0.000 0.658 45 V HN 0.295 nan 8.190 nan 0.000 0.452 46 R N -0.044 120.374 120.500 -0.137 0.000 2.103 46 R HA -0.190 4.150 4.340 0.001 0.000 0.242 46 R C 2.339 178.603 176.300 -0.059 0.000 1.142 46 R CA 1.669 57.720 56.100 -0.083 0.000 0.960 46 R CB -0.353 29.907 30.300 -0.066 0.000 0.858 46 R HN 0.519 nan 8.270 nan 0.000 0.439 47 E N 0.687 120.854 120.200 -0.055 0.000 2.106 47 E HA -0.169 4.182 4.350 0.001 0.000 0.192 47 E C 2.006 178.594 176.600 -0.021 0.000 0.984 47 E CA 0.717 57.099 56.400 -0.029 0.000 0.806 47 E CB -0.204 29.485 29.700 -0.018 0.000 0.750 47 E HN 0.172 nan 8.360 nan 0.000 0.458 48 L N 1.072 122.276 121.223 -0.031 0.000 2.046 48 L HA -0.080 4.260 4.340 0.001 0.000 0.208 48 L C 2.155 179.003 176.870 -0.036 0.000 1.077 48 L CA 2.054 56.883 54.840 -0.019 0.000 0.747 48 L CB -0.650 41.396 42.059 -0.022 0.000 0.896 48 L HN 0.022 nan 8.230 nan 0.000 0.432 49 A N -1.321 121.469 122.820 -0.050 0.000 2.125 49 A HA -0.166 4.155 4.320 0.001 0.000 0.219 49 A C 2.036 179.600 177.584 -0.033 0.000 1.156 49 A CA 1.233 53.241 52.037 -0.049 0.000 0.671 49 A CB -0.464 18.505 19.000 -0.052 0.000 0.794 49 A HN 0.634 nan 8.150 nan 0.000 0.459 50 Q N -0.821 118.965 119.800 -0.023 0.000 2.369 50 Q HA 0.197 4.537 4.340 0.001 0.000 0.206 50 Q C 0.807 176.804 176.000 -0.005 0.000 0.963 50 Q CA 0.897 56.692 55.803 -0.013 0.000 0.894 50 Q CB -0.206 28.527 28.738 -0.008 0.000 0.965 50 Q HN 0.910 nan 8.270 nan 0.000 0.475 51 G N 0.157 108.955 108.800 -0.005 0.000 2.841 51 G HA2 0.047 4.007 3.960 0.001 0.000 0.684 51 G HA3 0.047 4.007 3.960 0.001 0.000 0.684 51 G C -0.767 174.147 174.900 0.024 0.000 1.273 51 G CA -0.405 44.699 45.100 0.006 0.000 0.811 51 G HN 0.327 nan 8.290 nan 0.000 0.631 52 V N -0.935 119.001 119.914 0.037 0.000 3.078 52 V HA 0.856 4.976 4.120 0.001 0.000 0.311 52 V C 0.596 176.737 176.094 0.079 0.000 1.138 52 V CA -0.073 62.264 62.300 0.063 0.000 1.007 52 V CB 2.065 33.937 31.823 0.082 0.000 1.045 52 V HN 0.613 nan 8.190 nan 0.000 0.432 53 D N 1.065 121.523 120.400 0.096 0.000 2.183 53 D HA 0.214 4.855 4.640 0.001 0.000 0.205 53 D C 0.097 176.461 176.300 0.107 0.000 0.962 53 D CA 1.176 55.248 54.000 0.121 0.000 0.849 53 D CB 0.296 41.212 40.800 0.194 0.000 0.978 53 D HN 0.440 nan 8.370 nan 0.000 0.488 54 L N -0.219 121.015 121.223 0.018 0.000 2.408 54 L HA 0.515 4.855 4.340 0.001 0.000 0.268 54 L C -1.931 174.990 176.870 0.084 0.000 0.986 54 L CA -1.061 53.768 54.840 -0.019 0.000 0.820 54 L CB 1.694 43.487 42.059 -0.443 0.000 1.303 54 L HN -0.140 nan 8.230 nan 0.000 0.411 55 F N 5.438 125.388 119.950 0.001 0.000 2.529 55 F HA 0.765 5.292 4.527 0.000 0.000 0.320 55 F C -1.737 174.070 175.800 0.012 0.000 1.118 55 F CA -0.717 57.281 58.000 -0.003 0.000 0.915 55 F CB 1.512 40.517 39.000 0.008 0.000 1.161 55 F HN 0.308 nan 8.300 nan 0.000 0.445 56 L N 6.204 126.962 121.223 -0.774 0.000 2.349 56 L HA 0.734 5.075 4.340 0.001 0.000 0.278 56 L C -0.306 176.047 176.870 -0.862 0.000 0.996 56 L CA -0.628 53.864 54.840 -0.581 0.000 0.825 56 L CB 1.519 43.404 42.059 -0.290 0.000 1.243 56 L HN 0.742 nan 8.230 nan 0.000 0.412 57 A N 1.225 123.725 122.820 -0.534 0.000 2.290 57 A HA 0.622 4.942 4.320 0.001 0.000 0.310 57 A C 0.879 178.388 177.584 -0.125 0.000 1.202 57 A CA 0.197 52.070 52.037 -0.273 0.000 0.837 57 A CB 0.580 19.592 19.000 0.020 0.000 1.139 57 A HN 0.864 nan 8.150 nan 0.000 0.509 58 T N -1.286 113.222 114.554 -0.077 0.000 3.018 58 T HA 0.263 4.613 4.350 0.001 0.000 0.246 58 T C 0.758 175.452 174.700 -0.010 0.000 1.026 58 T CA 1.030 63.111 62.100 -0.032 0.000 1.081 58 T CB -0.329 68.531 68.868 -0.013 0.000 0.970 58 T HN 1.136 nan 8.240 nan 0.000 0.475 59 T N -2.141 112.405 114.554 -0.013 0.000 2.896 59 T HA 0.678 5.028 4.350 0.001 0.000 0.297 59 T C 1.281 175.953 174.700 -0.046 0.000 1.108 59 T CA -0.210 61.868 62.100 -0.037 0.000 1.004 59 T CB 1.521 70.343 68.868 -0.076 0.000 1.159 59 T HN 0.058 nan 8.240 nan 0.000 0.499 60 G N 0.489 109.258 108.800 -0.051 0.000 2.394 60 G HA2 -0.061 3.899 3.960 0.001 0.000 0.215 60 G HA3 -0.061 3.899 3.960 0.001 0.000 0.215 60 G C 1.372 176.222 174.900 -0.083 0.000 1.165 60 G CA 0.844 45.918 45.100 -0.043 0.000 0.784 60 G HN 0.667 nan 8.290 nan 0.000 0.535 61 V N 1.672 121.491 119.914 -0.158 0.000 2.324 61 V HA -0.143 3.977 4.120 0.001 0.000 0.250 61 V C 3.117 179.014 176.094 -0.328 0.000 1.060 61 V CA 2.193 64.335 62.300 -0.262 0.000 1.042 61 V CB -1.029 30.546 31.823 -0.413 0.000 0.650 61 V HN 0.443 nan 8.190 nan 0.000 0.450 62 G N -0.701 107.882 108.800 -0.362 0.000 2.408 62 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 62 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 62 G C 1.656 176.576 174.900 0.033 0.000 1.150 62 G CA 1.079 46.072 45.100 -0.178 0.000 0.776 62 G HN 0.383 nan 8.290 nan 0.000 0.542 63 V N 0.703 120.643 119.914 0.043 0.000 2.295 63 V HA -0.193 3.927 4.120 0.001 0.000 0.246 63 V C 2.934 179.072 176.094 0.073 0.000 1.049 63 V CA 2.112 64.478 62.300 0.110 0.000 1.024 63 V CB -0.501 31.386 31.823 0.106 0.000 0.648 63 V HN 0.308 nan 8.190 nan 0.000 0.447 64 R N -0.143 120.374 120.500 0.029 0.000 2.091 64 R HA -0.182 4.158 4.340 0.001 0.000 0.238 64 R C 2.092 178.427 176.300 0.058 0.000 1.136 64 R CA 1.876 57.993 56.100 0.028 0.000 0.959 64 R CB -0.478 29.825 30.300 0.005 0.000 0.856 64 R HN 0.508 nan 8.270 nan 0.000 0.437 65 D N 0.573 121.017 120.400 0.074 0.000 2.117 65 D HA -0.152 4.489 4.640 0.001 0.000 0.197 65 D C 1.753 178.160 176.300 0.177 0.000 0.987 65 D CA 0.791 54.882 54.000 0.151 0.000 0.829 65 D CB -0.177 40.771 40.800 0.246 0.000 0.961 65 D HN 0.041 nan 8.370 nan 0.000 0.460 66 L N 0.381 121.714 121.223 0.183 0.000 2.017 66 L HA -0.085 4.255 4.340 0.001 0.000 0.208 66 L C 2.034 178.969 176.870 0.108 0.000 1.073 66 L CA 1.447 56.408 54.840 0.203 0.000 0.745 66 L CB -0.540 41.652 42.059 0.222 0.000 0.894 66 L HN 0.036 nan 8.230 nan 0.000 0.432 67 L N -0.515 120.749 121.223 0.069 0.000 2.083 67 L HA -0.193 4.147 4.340 0.001 0.000 0.209 67 L C 2.591 179.482 176.870 0.035 0.000 1.083 67 L CA 1.493 56.348 54.840 0.025 0.000 0.752 67 L CB -0.604 41.460 42.059 0.010 0.000 0.899 67 L HN 0.376 nan 8.230 nan 0.000 0.433 68 E N 0.660 120.896 120.200 0.060 0.000 2.106 68 E HA -0.186 4.165 4.350 0.001 0.000 0.192 68 E C 2.098 178.741 176.600 0.071 0.000 0.984 68 E CA 1.413 57.851 56.400 0.063 0.000 0.806 68 E CB -0.084 29.661 29.700 0.076 0.000 0.750 68 E HN 0.345 nan 8.360 nan 0.000 0.458 69 A N 0.450 123.332 122.820 0.103 0.000 1.908 69 A HA -0.093 4.227 4.320 0.001 0.000 0.218 69 A C 2.497 180.098 177.584 0.029 0.000 1.181 69 A CA 1.897 53.995 52.037 0.102 0.000 0.627 69 A CB -1.514 17.605 19.000 0.199 0.000 0.818 69 A HN 0.434 nan 8.150 nan 0.000 0.445 70 G N -0.310 108.495 108.800 0.008 0.000 2.469 70 G HA2 -0.289 3.671 3.960 0.001 0.000 0.219 70 G HA3 -0.289 3.671 3.960 0.001 0.000 0.219 70 G C 1.691 176.585 174.900 -0.010 0.000 1.150 70 G CA 1.254 46.342 45.100 -0.020 0.000 0.763 70 G HN 0.598 nan 8.290 nan 0.000 0.561 71 K N 0.498 120.901 120.400 0.005 0.000 2.057 71 K HA 0.068 4.388 4.320 0.001 0.000 0.207 71 K C 2.931 179.537 176.600 0.011 0.000 1.049 71 K CA 0.972 57.263 56.287 0.007 0.000 0.931 71 K CB -0.238 32.271 32.500 0.014 0.000 0.714 71 K HN 0.268 nan 8.250 nan 0.000 0.440 72 A N 0.899 123.732 122.820 0.022 0.000 2.019 72 A HA -0.089 4.232 4.320 0.001 0.000 0.219 72 A C 1.837 179.428 177.584 0.012 0.000 1.164 72 A CA 1.227 53.279 52.037 0.025 0.000 0.644 72 A CB -0.314 18.712 19.000 0.043 0.000 0.805 72 A HN 0.190 nan 8.150 nan 0.000 0.449 73 L N -1.704 119.519 121.223 -0.000 0.000 2.640 73 L HA 0.266 4.606 4.340 0.001 0.000 0.230 73 L C 1.451 178.311 176.870 -0.017 0.000 1.123 73 L CA 0.405 55.237 54.840 -0.014 0.000 0.900 73 L CB 0.095 42.132 42.059 -0.036 0.000 1.146 73 L HN 0.515 nan 8.230 nan 0.000 0.484 74 G N 1.363 110.155 108.800 -0.013 0.000 2.198 74 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 74 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 74 G C -0.121 174.766 174.900 -0.021 0.000 1.042 74 G CA 0.031 45.123 45.100 -0.014 0.000 0.791 74 G HN 0.241 nan 8.290 nan 0.000 0.502 75 L N 0.028 121.234 121.223 -0.028 0.000 2.341 75 L HA 0.505 4.845 4.340 0.001 0.000 0.278 75 L C -0.102 176.745 176.870 -0.038 0.000 1.005 75 L CA -1.083 53.735 54.840 -0.036 0.000 0.818 75 L CB 1.849 43.878 42.059 -0.050 0.000 1.259 75 L HN 0.184 nan 8.230 nan 0.000 0.418 76 D N 2.828 123.205 120.400 -0.038 0.000 2.336 76 D HA 0.257 4.897 4.640 0.001 0.000 0.249 76 D C 0.503 176.768 176.300 -0.057 0.000 1.213 76 D CA -0.052 53.923 54.000 -0.042 0.000 0.870 76 D CB 0.946 41.725 40.800 -0.035 0.000 1.076 76 D HN 0.411 nan 8.370 nan 0.000 0.483 77 L N 2.640 123.820 121.223 -0.071 0.000 2.470 77 L HA 0.176 4.516 4.340 0.001 0.000 0.219 77 L C 2.036 178.833 176.870 -0.122 0.000 1.071 77 L CA -0.001 54.777 54.840 -0.104 0.000 0.850 77 L CB -0.114 41.875 42.059 -0.117 0.000 1.040 77 L HN 0.446 nan 8.230 nan 0.000 0.475 78 E N 0.905 121.048 120.200 -0.095 0.000 2.110 78 E HA -0.161 4.189 4.350 0.001 0.000 0.193 78 E C 2.155 178.708 176.600 -0.079 0.000 0.988 78 E CA 1.138 57.483 56.400 -0.092 0.000 0.804 78 E CB -0.174 29.487 29.700 -0.064 0.000 0.745 78 E HN 0.506 nan 8.360 nan 0.000 0.458 79 G N 1.848 110.611 108.800 -0.061 0.000 2.545 79 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 79 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 79 G C -0.854 174.016 174.900 -0.050 0.000 1.218 79 G CA 0.967 46.039 45.100 -0.047 0.000 0.787 79 G HN 0.264 nan 8.290 nan 0.000 0.571 80 P HA -0.012 nan 4.420 nan 0.000 0.217 80 P C 2.080 179.334 177.300 -0.077 0.000 1.150 80 P CA 0.744 63.810 63.100 -0.055 0.000 0.832 80 P CB -0.159 31.505 31.700 -0.061 0.000 0.787 81 L N -1.139 120.001 121.223 -0.139 0.000 2.141 81 L HA -0.095 4.246 4.340 0.001 0.000 0.209 81 L C 2.434 179.243 176.870 -0.103 0.000 1.094 81 L CA 1.287 56.010 54.840 -0.196 0.000 0.763 81 L CB -1.037 40.812 42.059 -0.350 0.000 0.908 81 L HN -0.057 nan 8.230 nan 0.000 0.437 82 A N -0.097 122.678 122.820 -0.075 0.000 2.015 82 A HA -0.153 4.167 4.320 0.001 0.000 0.219 82 A C 2.247 179.821 177.584 -0.017 0.000 1.163 82 A CA 1.268 53.279 52.037 -0.043 0.000 0.646 82 A CB -0.188 18.790 19.000 -0.037 0.000 0.806 82 A HN 0.310 nan 8.150 nan 0.000 0.448 83 K N -0.489 119.905 120.400 -0.010 0.000 2.361 83 K HA 0.284 4.604 4.320 0.001 0.000 0.196 83 K C 0.764 177.391 176.600 0.044 0.000 1.039 83 K CA 0.357 56.653 56.287 0.016 0.000 1.001 83 K CB 0.044 32.552 32.500 0.013 0.000 0.795 83 K HN 0.442 nan 8.250 nan 0.000 0.495 84 A N 1.152 123.998 122.820 0.044 0.000 2.304 84 A HA 0.265 4.585 4.320 0.001 0.000 0.271 84 A C -0.657 177.012 177.584 0.141 0.000 1.091 84 A CA -0.458 51.640 52.037 0.103 0.000 0.812 84 A CB 0.058 19.123 19.000 0.108 0.000 1.056 84 A HN 0.234 nan 8.150 nan 0.000 0.489 85 F N 1.348 121.320 119.950 0.036 0.000 2.467 85 F HA 0.421 4.948 4.527 -0.000 0.000 0.362 85 F C 0.735 176.573 175.800 0.063 0.000 1.090 85 F CA 0.281 58.295 58.000 0.023 0.000 1.202 85 F CB 0.510 39.495 39.000 -0.026 0.000 1.113 85 F HN 0.532 nan 8.300 nan 0.000 0.541 86 R N 7.030 127.454 120.500 -0.126 0.000 2.562 86 R HA 0.662 5.002 4.340 0.001 0.000 0.298 86 R C -1.384 174.923 176.300 0.012 0.000 0.961 86 R CA -0.915 55.227 56.100 0.070 0.000 0.881 86 R CB 1.903 32.266 30.300 0.104 0.000 1.159 86 R HN 0.656 nan 8.270 nan 0.000 0.450 87 L N 1.325 122.606 121.223 0.098 0.000 2.354 87 L HA 0.799 5.139 4.340 0.001 0.000 0.264 87 L C -0.541 176.343 176.870 0.023 0.000 1.008 87 L CA -1.063 53.822 54.840 0.074 0.000 0.819 87 L CB 2.233 44.361 42.059 0.116 0.000 1.339 87 L HN 0.669 nan 8.230 nan 0.000 0.420 88 A N 1.273 124.107 122.820 0.023 0.000 2.371 88 A HA 0.524 4.845 4.320 0.001 0.000 0.311 88 A C 0.496 178.082 177.584 0.004 0.000 1.068 88 A CA -0.583 51.458 52.037 0.006 0.000 0.744 88 A CB 1.646 20.658 19.000 0.020 0.000 1.239 88 A HN 0.887 nan 8.150 nan 0.000 0.435 89 R N 1.619 122.113 120.500 -0.010 0.000 2.081 89 R HA 0.010 4.351 4.340 0.001 0.000 0.235 89 R C 0.946 177.250 176.300 0.007 0.000 1.131 89 R CA 1.986 58.085 56.100 -0.002 0.000 0.960 89 R CB 0.061 30.357 30.300 -0.007 0.000 0.856 89 R HN 0.896 nan 8.270 nan 0.000 0.436 90 G N -3.152 105.651 108.800 0.005 0.000 2.827 90 G HA2 0.459 4.419 3.960 0.001 0.000 0.296 90 G HA3 0.459 4.419 3.960 0.001 0.000 0.296 90 G C -0.075 174.828 174.900 0.005 0.000 1.362 90 G CA -0.059 45.045 45.100 0.007 0.000 0.809 90 G HN 0.159 nan 8.290 nan 0.000 0.522 91 A N -0.325 122.497 122.820 0.004 0.000 1.933 91 A HA 0.026 4.346 4.320 0.001 0.000 0.218 91 A C 2.154 179.739 177.584 0.001 0.000 1.175 91 A CA 2.117 54.155 52.037 0.002 0.000 0.628 91 A CB -0.440 18.561 19.000 0.001 0.000 0.814 91 A HN 0.566 nan 8.150 nan 0.000 0.444 92 K N -0.335 120.064 120.400 -0.001 0.000 2.026 92 K HA -0.061 4.259 4.320 0.001 0.000 0.208 92 K C 2.359 178.957 176.600 -0.003 0.000 1.048 92 K CA 1.149 57.433 56.287 -0.006 0.000 0.929 92 K CB -0.341 32.152 32.500 -0.012 0.000 0.713 92 K HN 0.435 nan 8.250 nan 0.000 0.439 93 A N 1.545 124.365 122.820 0.001 0.000 1.883 93 A HA -0.167 4.153 4.320 0.001 0.000 0.217 93 A C 2.390 179.989 177.584 0.025 0.000 1.186 93 A CA 1.998 54.043 52.037 0.013 0.000 0.624 93 A CB -0.861 18.144 19.000 0.009 0.000 0.822 93 A HN 0.352 nan 8.150 nan 0.000 0.444 94 A N -0.252 122.579 122.820 0.017 0.000 1.908 94 A HA -0.224 4.096 4.320 0.001 0.000 0.218 94 A C 2.263 179.854 177.584 0.012 0.000 1.181 94 A CA 2.036 54.083 52.037 0.016 0.000 0.627 94 A CB -0.529 18.474 19.000 0.006 0.000 0.818 94 A HN 0.600 nan 8.150 nan 0.000 0.445 95 R N -0.447 120.057 120.500 0.007 0.000 2.081 95 R HA -0.063 4.277 4.340 0.001 0.000 0.235 95 R C 2.268 178.571 176.300 0.006 0.000 1.131 95 R CA 1.493 57.594 56.100 0.003 0.000 0.960 95 R CB -0.442 29.857 30.300 -0.001 0.000 0.856 95 R HN 0.416 nan 8.270 nan 0.000 0.436 96 A N 1.038 123.864 122.820 0.010 0.000 1.933 96 A HA -0.115 4.206 4.320 0.001 0.000 0.218 96 A C 2.185 179.783 177.584 0.023 0.000 1.175 96 A CA 1.157 53.202 52.037 0.014 0.000 0.628 96 A CB -0.495 18.515 19.000 0.016 0.000 0.814 96 A HN 0.367 nan 8.150 nan 0.000 0.444 97 L N -0.756 120.489 121.223 0.036 0.000 2.056 97 L HA -0.202 4.138 4.340 0.001 0.000 0.207 97 L C 2.597 179.474 176.870 0.012 0.000 1.078 97 L CA 1.704 56.567 54.840 0.038 0.000 0.749 97 L CB -0.417 41.682 42.059 0.066 0.000 0.901 97 L HN 0.374 nan 8.230 nan 0.000 0.433 98 K N 0.055 120.459 120.400 0.007 0.000 2.063 98 K HA -0.218 4.102 4.320 0.001 0.000 0.208 98 K C 1.920 178.517 176.600 -0.005 0.000 1.048 98 K CA 1.505 57.790 56.287 -0.003 0.000 0.928 98 K CB -0.170 32.327 32.500 -0.005 0.000 0.713 98 K HN 0.350 nan 8.250 nan 0.000 0.442 99 E N 0.324 120.523 120.200 -0.002 0.000 2.171 99 E HA -0.192 4.158 4.350 0.001 0.000 0.197 99 E C 1.632 178.228 176.600 -0.007 0.000 0.997 99 E CA 1.214 57.612 56.400 -0.004 0.000 0.810 99 E CB -0.056 29.643 29.700 -0.001 0.000 0.738 99 E HN 0.348 nan 8.360 nan 0.000 0.467 100 A N -0.160 122.655 122.820 -0.009 0.000 2.275 100 A HA 0.323 4.643 4.320 0.001 0.000 0.212 100 A C 1.527 179.098 177.584 -0.022 0.000 1.201 100 A CA 0.631 52.657 52.037 -0.017 0.000 0.843 100 A CB -0.036 18.950 19.000 -0.024 0.000 0.873 100 A HN 0.295 nan 8.150 nan 0.000 0.492 101 G N -0.886 107.903 108.800 -0.017 0.000 2.160 101 G HA2 -0.197 3.763 3.960 0.001 0.000 0.244 101 G HA3 -0.197 3.763 3.960 0.001 0.000 0.244 101 G C 0.088 174.974 174.900 -0.023 0.000 1.022 101 G CA 0.380 45.468 45.100 -0.019 0.000 0.741 101 G HN 0.608 nan 8.290 nan 0.000 0.508 102 L N 1.067 122.277 121.223 -0.022 0.000 2.999 102 L HA 0.291 4.631 4.340 0.001 0.000 0.263 102 L C -1.888 174.976 176.870 -0.011 0.000 1.320 102 L CA -1.855 52.970 54.840 -0.024 0.000 0.913 102 L CB 1.055 43.090 42.059 -0.039 0.000 1.296 102 L HN -0.004 nan 8.230 nan 0.000 0.546 103 P HA 0.133 nan 4.420 nan 0.000 0.268 103 P C -2.506 174.778 177.300 -0.027 0.000 1.205 103 P CA -0.900 62.189 63.100 -0.019 0.000 0.771 103 P CB -0.018 31.664 31.700 -0.030 0.000 0.858 104 P HA 0.087 nan 4.420 nan 0.000 0.276 104 P C 0.653 177.908 177.300 -0.076 0.000 1.244 104 P CA -0.043 63.041 63.100 -0.027 0.000 0.801 104 P CB 0.655 32.358 31.700 0.005 0.000 1.006 105 H N 1.349 120.263 119.070 -0.260 0.000 2.395 105 H HA 0.185 4.741 4.556 0.000 0.000 0.299 105 H C 0.233 175.483 175.328 -0.131 0.000 1.070 105 H CA 1.520 57.383 56.048 -0.308 0.000 1.356 105 H CB 0.130 29.425 29.762 -0.779 0.000 1.401 105 H HN 0.579 nan 8.280 nan 0.000 0.524 106 A N -0.270 122.574 122.820 0.040 0.000 2.587 106 A HA 0.594 4.915 4.320 0.001 0.000 0.293 106 A C -1.599 176.013 177.584 0.047 0.000 1.087 106 A CA -0.577 51.492 52.037 0.055 0.000 0.692 106 A CB 1.693 20.803 19.000 0.184 0.000 1.291 106 A HN 0.080 nan 8.150 nan 0.000 0.407 107 V N 1.150 121.082 119.914 0.030 0.000 2.588 107 V HA 0.656 4.776 4.120 0.001 0.000 0.304 107 V C 1.035 177.146 176.094 0.029 0.000 1.042 107 V CA 0.009 62.323 62.300 0.024 0.000 0.877 107 V CB 1.432 33.260 31.823 0.008 0.000 0.996 107 V HN 1.376 nan 8.190 nan 0.000 0.425 108 G N 2.236 111.053 108.800 0.028 0.000 2.486 108 G HA2 0.218 4.178 3.960 0.001 0.000 0.272 108 G HA3 0.218 4.178 3.960 0.001 0.000 0.272 108 G C 0.440 175.352 174.900 0.019 0.000 1.426 108 G CA 0.490 45.605 45.100 0.026 0.000 1.058 108 G HN 0.851 nan 8.290 nan 0.000 0.531 109 D N -2.873 117.538 120.400 0.019 0.000 2.369 109 D HA 0.260 4.901 4.640 0.001 0.000 0.211 109 D C 1.398 177.706 176.300 0.014 0.000 1.077 109 D CA 0.695 54.704 54.000 0.016 0.000 0.842 109 D CB 0.153 40.963 40.800 0.016 0.000 0.947 109 D HN 1.112 nan 8.370 nan 0.000 0.509 110 G N -0.125 108.683 108.800 0.014 0.000 2.184 110 G HA2 -0.182 3.779 3.960 0.001 0.000 0.206 110 G HA3 -0.182 3.779 3.960 0.001 0.000 0.206 110 G C 0.323 175.233 174.900 0.016 0.000 0.995 110 G CA 0.169 45.277 45.100 0.013 0.000 0.651 110 G HN 0.798 nan 8.290 nan 0.000 0.511 111 T N -2.460 112.104 114.554 0.017 0.000 2.912 111 T HA 0.742 5.092 4.350 0.001 0.000 0.288 111 T C 1.193 175.904 174.700 0.018 0.000 1.030 111 T CA 0.655 62.767 62.100 0.019 0.000 1.020 111 T CB 1.983 70.864 68.868 0.021 0.000 1.056 111 T HN 0.175 nan 8.240 nan 0.000 0.480 112 S N 0.972 116.683 115.700 0.019 0.000 2.359 112 S HA -0.147 4.324 4.470 0.001 0.000 0.224 112 S C 1.983 176.593 174.600 0.018 0.000 1.035 112 S CA 1.842 60.051 58.200 0.016 0.000 1.018 112 S CB -0.461 62.750 63.200 0.019 0.000 0.876 112 S HN 0.912 nan 8.310 nan 0.000 0.448 113 K N 1.401 121.814 120.400 0.021 0.000 2.211 113 K HA -0.014 4.306 4.320 0.001 0.000 0.203 113 K C 1.954 178.569 176.600 0.024 0.000 1.050 113 K CA 1.530 57.831 56.287 0.023 0.000 0.945 113 K CB -0.441 32.074 32.500 0.024 0.000 0.732 113 K HN 0.394 nan 8.250 nan 0.000 0.451 114 S N 1.104 116.818 115.700 0.023 0.000 2.507 114 S HA -0.019 4.451 4.470 0.001 0.000 0.235 114 S C 1.844 176.462 174.600 0.031 0.000 0.988 114 S CA 0.426 58.642 58.200 0.026 0.000 0.944 114 S CB -0.457 62.757 63.200 0.024 0.000 0.762 114 S HN 0.337 nan 8.310 nan 0.000 0.526 115 L N 0.493 121.732 121.223 0.028 0.000 2.341 115 L HA 0.139 4.480 4.340 0.001 0.000 0.214 115 L C 2.348 179.239 176.870 0.035 0.000 1.115 115 L CA 0.410 55.269 54.840 0.032 0.000 0.820 115 L CB -0.504 41.565 42.059 0.017 0.000 0.944 115 L HN 0.316 nan 8.230 nan 0.000 0.452 116 L N 0.356 121.598 121.223 0.030 0.000 2.013 116 L HA -0.177 4.163 4.340 0.001 0.000 0.212 116 L C -0.241 176.650 176.870 0.034 0.000 1.073 116 L CA 1.500 56.358 54.840 0.030 0.000 0.753 116 L CB -2.016 40.059 42.059 0.027 0.000 0.890 116 L HN 0.286 nan 8.230 nan 0.000 0.432 117 P HA -0.039 nan 4.420 nan 0.000 0.237 117 P C 1.483 178.815 177.300 0.054 0.000 1.178 117 P CA 0.965 64.090 63.100 0.040 0.000 0.766 117 P CB 0.131 31.854 31.700 0.038 0.000 0.876 118 L N -1.911 119.351 121.223 0.066 0.000 2.554 118 L HA 0.146 4.486 4.340 0.001 0.000 0.225 118 L C 0.839 177.760 176.870 0.086 0.000 1.104 118 L CA -0.135 54.766 54.840 0.102 0.000 0.866 118 L CB -0.330 41.806 42.059 0.130 0.000 1.047 118 L HN -0.105 nan 8.230 nan 0.000 0.468 119 L N 3.235 124.485 121.223 0.045 0.000 2.462 119 L HA 0.145 4.486 4.340 0.001 0.000 0.272 119 L C -1.849 175.000 176.870 -0.033 0.000 1.166 119 L CA -1.441 53.406 54.840 0.011 0.000 0.880 119 L CB -0.242 41.839 42.059 0.036 0.000 1.142 119 L HN -0.096 nan 8.230 nan 0.000 0.473 120 P HA 0.093 nan 4.420 nan 0.000 0.276 120 P C -1.139 176.154 177.300 -0.011 0.000 1.244 120 P CA -0.650 62.340 63.100 -0.184 0.000 0.801 120 P CB 0.966 32.346 31.700 -0.533 0.000 1.006 121 Q N 0.162 119.921 119.800 -0.068 0.000 2.267 121 Q HA 0.542 4.883 4.340 0.001 0.000 0.255 121 Q C -0.071 175.803 176.000 -0.210 0.000 0.923 121 Q CA -0.116 55.615 55.803 -0.120 0.000 0.925 121 Q CB 0.481 29.158 28.738 -0.102 0.000 1.195 121 Q HN 0.783 nan 8.270 nan 0.000 0.417 122 G N 2.900 111.399 108.800 -0.501 0.000 2.588 122 G HA2 0.410 4.370 3.960 0.001 0.000 0.281 122 G HA3 0.410 4.370 3.960 0.001 0.000 0.281 122 G C -1.707 172.780 174.900 -0.689 0.000 1.223 122 G CA -0.626 44.169 45.100 -0.509 0.000 0.871 122 G HN 0.569 nan 8.290 nan 0.000 0.492 123 R N -1.448 118.798 120.500 -0.424 0.000 2.795 123 R HA 0.594 4.935 4.340 0.001 0.000 0.268 123 R C 0.355 176.662 176.300 0.011 0.000 1.041 123 R CA 0.556 56.513 56.100 -0.238 0.000 0.927 123 R CB 1.601 31.826 30.300 -0.126 0.000 1.235 123 R HN 2.279 nan 8.270 nan 0.000 0.463 124 G N 0.467 109.300 108.800 0.055 0.000 2.527 124 G HA2 -0.222 3.738 3.960 0.001 0.000 0.227 124 G HA3 -0.222 3.738 3.960 0.001 0.000 0.227 124 G C -1.336 173.688 174.900 0.207 0.000 1.291 124 G CA -0.290 44.882 45.100 0.121 0.000 0.904 124 G HN 0.488 nan 8.290 nan 0.000 0.577 125 V N 1.063 121.081 119.914 0.174 0.000 2.472 125 V HA 0.686 4.807 4.120 0.001 0.000 0.290 125 V C 0.880 177.025 176.094 0.085 0.000 1.037 125 V CA 0.213 62.593 62.300 0.133 0.000 0.908 125 V CB 1.214 33.085 31.823 0.080 0.000 0.985 125 V HN 1.946 nan 8.190 nan 0.000 0.454 126 A N 4.172 126.998 122.820 0.010 0.000 2.256 126 A HA 0.818 5.138 4.320 0.001 0.000 0.317 126 A C 0.199 177.758 177.584 -0.042 0.000 1.318 126 A CA -0.369 51.573 52.037 -0.159 0.000 0.894 126 A CB 0.680 19.451 19.000 -0.382 0.000 1.165 126 A HN 1.191 nan 8.150 nan 0.000 0.525 127 A N 2.431 125.265 122.820 0.023 0.000 2.320 127 A HA 0.582 4.903 4.320 0.001 0.000 0.287 127 A C -0.527 177.025 177.584 -0.053 0.000 1.181 127 A CA -0.287 51.802 52.037 0.086 0.000 0.831 127 A CB 0.181 19.353 19.000 0.287 0.000 1.102 127 A HN 1.413 nan 8.150 nan 0.000 0.513 128 L N 2.722 123.912 121.223 -0.055 0.000 2.318 128 L HA 0.319 4.659 4.340 0.001 0.000 0.277 128 L C 0.055 176.879 176.870 -0.077 0.000 1.008 128 L CA -0.201 54.555 54.840 -0.140 0.000 0.846 128 L CB 1.524 43.537 42.059 -0.077 0.000 1.220 128 L HN 0.773 nan 8.230 nan 0.000 0.423 129 Q N 5.452 125.143 119.800 -0.183 0.000 2.293 129 Q HA 0.338 4.678 4.340 0.001 0.000 0.263 129 Q C -1.600 174.418 176.000 0.029 0.000 1.002 129 Q CA 0.170 55.975 55.803 0.003 0.000 0.910 129 Q CB 0.686 29.446 28.738 0.038 0.000 1.185 129 Q HN 0.805 nan 8.270 nan 0.000 0.401 130 L N 4.075 125.358 121.223 0.099 0.000 2.279 130 L HA 0.549 4.889 4.340 0.001 0.000 0.262 130 L C -1.157 175.832 176.870 0.198 0.000 1.019 130 L CA -1.150 53.755 54.840 0.108 0.000 0.823 130 L CB 1.737 43.838 42.059 0.070 0.000 1.358 130 L HN 0.613 nan 8.230 nan 0.000 0.432 131 Y N 0.142 120.460 120.300 0.030 0.000 2.301 131 Y HA 0.468 5.017 4.550 -0.003 0.000 0.334 131 Y C 0.379 176.319 175.900 0.067 0.000 1.158 131 Y CA 0.295 58.431 58.100 0.059 0.000 1.266 131 Y CB 1.145 39.647 38.460 0.071 0.000 1.153 131 Y HN 0.731 nan 8.280 nan 0.000 0.453 132 G N 4.248 112.974 108.800 -0.124 0.000 4.655 132 G HA2 -0.343 3.618 3.960 0.001 0.000 0.220 132 G HA3 -0.343 3.618 3.960 0.001 0.000 0.220 132 G C 0.169 175.095 174.900 0.044 0.000 1.403 132 G CA 0.463 45.508 45.100 -0.091 0.000 0.931 132 G HN 0.666 nan 8.290 nan 0.000 0.654 133 K N 3.052 123.507 120.400 0.092 0.000 2.211 133 K HA 0.537 4.857 4.320 0.001 0.000 0.275 133 K C -2.244 174.399 176.600 0.071 0.000 1.024 133 K CA -1.734 54.613 56.287 0.100 0.000 0.887 133 K CB 1.760 34.322 32.500 0.103 0.000 1.084 133 K HN 0.265 nan 8.250 nan 0.000 0.463 134 P HA 0.077 nan 4.420 nan 0.000 0.271 134 P C -0.813 176.511 177.300 0.040 0.000 1.218 134 P CA -0.168 62.957 63.100 0.042 0.000 0.780 134 P CB 0.640 32.359 31.700 0.032 0.000 0.901 135 L N 3.947 125.189 121.223 0.032 0.000 2.556 135 L HA 0.245 4.586 4.340 0.001 0.000 0.243 135 L C -1.336 175.549 176.870 0.025 0.000 1.331 135 L CA -1.506 53.352 54.840 0.029 0.000 0.927 135 L CB 1.557 43.630 42.059 0.023 0.000 1.219 135 L HN 0.229 nan 8.230 nan 0.000 0.490 136 P HA -0.190 nan 4.420 nan 0.000 0.218 136 P C 1.626 178.941 177.300 0.025 0.000 1.149 136 P CA 0.829 63.944 63.100 0.025 0.000 0.817 136 P CB 0.614 32.330 31.700 0.026 0.000 0.785 137 L N -0.733 120.506 121.223 0.028 0.000 2.056 137 L HA -0.094 4.247 4.340 0.001 0.000 0.207 137 L C 2.336 179.220 176.870 0.024 0.000 1.078 137 L CA 1.574 56.430 54.840 0.027 0.000 0.749 137 L CB -1.524 40.553 42.059 0.029 0.000 0.901 137 L HN -0.166 nan 8.230 nan 0.000 0.433 138 L N -0.232 121.003 121.223 0.020 0.000 2.072 138 L HA -0.130 4.211 4.340 0.001 0.000 0.205 138 L C 2.411 179.290 176.870 0.014 0.000 1.079 138 L CA 1.725 56.573 54.840 0.013 0.000 0.752 138 L CB -0.759 41.301 42.059 0.003 0.000 0.906 138 L HN 0.394 nan 8.230 nan 0.000 0.436 139 E N -0.757 119.452 120.200 0.015 0.000 2.110 139 E HA -0.245 4.105 4.350 0.001 0.000 0.193 139 E C 1.943 178.560 176.600 0.029 0.000 0.988 139 E CA 1.159 57.571 56.400 0.019 0.000 0.804 139 E CB -0.316 29.396 29.700 0.019 0.000 0.745 139 E HN 0.579 nan 8.360 nan 0.000 0.458 140 N N 0.836 119.552 118.700 0.026 0.000 2.084 140 N HA -0.164 4.576 4.740 0.001 0.000 0.190 140 N C 1.958 177.488 175.510 0.033 0.000 1.030 140 N CA 1.282 54.349 53.050 0.027 0.000 0.849 140 N CB -0.011 38.489 38.487 0.023 0.000 1.012 140 N HN 0.087 nan 8.380 nan 0.000 0.423 141 A N 1.708 124.547 122.820 0.033 0.000 1.917 141 A HA -0.131 4.189 4.320 0.001 0.000 0.219 141 A C 2.433 180.055 177.584 0.063 0.000 1.182 141 A CA 1.104 53.164 52.037 0.039 0.000 0.633 141 A CB -0.799 18.220 19.000 0.033 0.000 0.819 141 A HN 0.353 nan 8.150 nan 0.000 0.448 142 L N -0.982 120.284 121.223 0.072 0.000 2.046 142 L HA -0.188 4.152 4.340 0.001 0.000 0.208 142 L C 3.125 180.103 176.870 0.180 0.000 1.077 142 L CA 1.067 55.989 54.840 0.137 0.000 0.747 142 L CB -0.571 41.529 42.059 0.068 0.000 0.896 142 L HN 0.439 nan 8.230 nan 0.000 0.432 143 A N -0.263 122.617 122.820 0.099 0.000 1.908 143 A HA -0.238 4.082 4.320 0.001 0.000 0.218 143 A C 2.182 179.787 177.584 0.034 0.000 1.181 143 A CA 1.718 53.796 52.037 0.067 0.000 0.627 143 A CB -0.490 18.535 19.000 0.041 0.000 0.818 143 A HN 0.443 nan 8.150 nan 0.000 0.445 144 E N -0.793 119.425 120.200 0.031 0.000 2.204 144 E HA -0.146 4.205 4.350 0.001 0.000 0.195 144 E C 1.571 178.165 176.600 -0.010 0.000 0.990 144 E CA 0.565 56.970 56.400 0.008 0.000 0.821 144 E CB -0.052 29.656 29.700 0.014 0.000 0.750 144 E HN 0.306 nan 8.360 nan 0.000 0.477 145 R N -0.645 119.863 120.500 0.015 0.000 2.310 145 R HA 0.058 4.398 4.340 0.001 0.000 0.202 145 R C 1.205 177.360 176.300 -0.241 0.000 0.933 145 R CA 0.716 56.795 56.100 -0.034 0.000 1.054 145 R CB 0.641 31.003 30.300 0.105 0.000 0.985 145 R HN 0.328 nan 8.270 nan 0.000 0.489 146 G N -0.136 108.543 108.800 -0.202 0.000 2.184 146 G HA2 -0.259 3.702 3.960 0.001 0.000 0.206 146 G HA3 -0.259 3.702 3.960 0.001 0.000 0.206 146 G C -0.232 174.479 174.900 -0.314 0.000 0.995 146 G CA -0.408 44.515 45.100 -0.295 0.000 0.651 146 G HN 0.305 nan 8.290 nan 0.000 0.511 147 Y N 0.754 121.042 120.300 -0.021 0.000 2.320 147 Y HA 0.624 5.175 4.550 0.001 0.000 0.324 147 Y C 1.025 176.921 175.900 -0.006 0.000 1.190 147 Y CA -0.736 57.357 58.100 -0.013 0.000 1.215 147 Y CB 0.800 39.253 38.460 -0.012 0.000 1.221 147 Y HN 0.185 nan 8.280 nan 0.000 0.486 148 R N 2.192 122.793 120.500 0.168 0.000 2.234 148 R HA 0.436 4.777 4.340 0.001 0.000 0.324 148 R C -1.626 174.735 176.300 0.101 0.000 1.054 148 R CA -0.379 55.781 56.100 0.100 0.000 0.912 148 R CB 0.445 30.785 30.300 0.068 0.000 1.030 148 R HN 0.583 nan 8.270 nan 0.000 0.455 149 V N 6.698 126.655 119.914 0.073 0.000 2.432 149 V HA 0.131 4.251 4.120 0.001 0.000 0.271 149 V C -0.054 176.065 176.094 0.041 0.000 1.046 149 V CA -0.606 61.725 62.300 0.051 0.000 0.945 149 V CB 1.038 32.885 31.823 0.040 0.000 0.992 149 V HN 0.611 nan 8.190 nan 0.000 0.471 150 L N 9.987 131.233 121.223 0.039 0.000 2.287 150 L HA 0.564 4.904 4.340 0.001 0.000 0.280 150 L C -2.155 174.745 176.870 0.049 0.000 1.055 150 L CA -1.788 53.078 54.840 0.043 0.000 0.863 150 L CB 1.033 43.121 42.059 0.049 0.000 1.245 150 L HN 0.384 nan 8.230 nan 0.000 0.432 151 P HA 0.150 nan 4.420 nan 0.000 0.275 151 P C -1.011 176.353 177.300 0.106 0.000 1.228 151 P CA -0.054 63.083 63.100 0.062 0.000 0.786 151 P CB 1.026 32.757 31.700 0.052 0.000 0.927 152 L N 2.866 124.178 121.223 0.148 0.000 2.457 152 L HA 0.457 4.797 4.340 0.001 0.000 0.252 152 L C 0.270 177.305 176.870 0.274 0.000 1.132 152 L CA -0.062 54.952 54.840 0.290 0.000 0.938 152 L CB 0.713 42.957 42.059 0.308 0.000 1.246 152 L HN 0.295 nan 8.230 nan 0.000 0.476 153 M N 4.422 124.123 119.600 0.168 0.000 2.044 153 M HA 0.369 4.849 4.480 0.001 0.000 0.333 153 M C -1.701 174.315 176.300 -0.473 0.000 1.004 153 M CA -1.696 53.554 55.300 -0.083 0.000 0.954 153 M CB 2.021 34.602 32.600 -0.032 0.000 1.468 153 M HN 0.045 nan 8.290 nan 0.000 0.414 154 P HA -0.019 nan 4.420 nan 0.000 0.222 154 P C -0.909 175.654 177.300 -1.229 0.000 1.153 154 P CA 1.234 63.283 63.100 -1.752 0.000 0.798 154 P CB 0.154 30.739 31.700 -1.858 0.000 0.796 155 Y N -0.235 119.834 120.300 -0.384 0.000 2.545 155 Y HA 0.551 5.105 4.550 0.006 0.000 0.348 155 Y C 0.794 176.551 175.900 -0.239 0.000 1.002 155 Y CA -1.277 56.642 58.100 -0.301 0.000 1.039 155 Y CB 1.748 39.975 38.460 -0.387 0.000 1.271 155 Y HN -0.204 nan 8.280 nan 0.000 0.467 156 R N 0.362 120.849 120.500 -0.020 0.000 2.771 156 R HA 0.523 4.863 4.340 0.001 0.000 0.274 156 R C -1.473 174.798 176.300 -0.048 0.000 0.987 156 R CA -0.909 55.177 56.100 -0.023 0.000 0.908 156 R CB 1.248 31.578 30.300 0.052 0.000 1.213 156 R HN 0.670 nan 8.270 nan 0.000 0.468 157 H N 2.297 121.420 119.070 0.089 0.000 2.848 157 H HA 0.104 4.657 4.556 -0.005 0.000 0.341 157 H C 0.295 175.753 175.328 0.217 0.000 1.060 157 H CA 0.282 56.400 56.048 0.118 0.000 1.444 157 H CB 0.743 30.571 29.762 0.110 0.000 1.446 157 H HN 0.346 nan 8.280 nan 0.000 0.583 158 L N 5.395 126.739 121.223 0.203 0.000 2.472 158 L HA 0.113 4.453 4.340 0.001 0.000 0.260 158 L C -1.662 175.172 176.870 -0.059 0.000 1.209 158 L CA -1.702 53.175 54.840 0.062 0.000 0.817 158 L CB 0.170 42.218 42.059 -0.018 0.000 1.106 158 L HN 0.444 nan 8.230 nan 0.000 0.479 159 P HA 0.010 nan 4.420 nan 0.000 0.274 159 P C -1.274 175.862 177.300 -0.273 0.000 1.231 159 P CA -0.216 62.415 63.100 -0.780 0.000 0.790 159 P CB 0.671 31.677 31.700 -1.158 0.000 0.951 160 D N 2.603 122.915 120.400 -0.147 0.000 2.485 160 D HA 0.227 4.867 4.640 0.001 0.000 0.229 160 D C -1.791 174.459 176.300 -0.085 0.000 1.101 160 D CA -2.538 51.415 54.000 -0.079 0.000 0.906 160 D CB 0.574 41.357 40.800 -0.029 0.000 1.019 160 D HN 0.003 nan 8.370 nan 0.000 0.516 161 P HA -0.115 nan 4.420 nan 0.000 0.215 161 P C 1.170 178.436 177.300 -0.057 0.000 1.153 161 P CA 0.794 63.842 63.100 -0.087 0.000 0.853 161 P CB 0.541 32.193 31.700 -0.080 0.000 0.788 162 E N -0.646 119.529 120.200 -0.041 0.000 2.072 162 E HA -0.059 4.292 4.350 0.001 0.000 0.190 162 E C 2.307 178.902 176.600 -0.008 0.000 0.982 162 E CA 1.389 57.775 56.400 -0.023 0.000 0.803 162 E CB -1.191 28.499 29.700 -0.017 0.000 0.755 162 E HN 0.182 nan 8.360 nan 0.000 0.453 163 G N 1.283 110.080 108.800 -0.004 0.000 2.469 163 G HA2 -0.249 3.711 3.960 0.001 0.000 0.219 163 G HA3 -0.249 3.711 3.960 0.001 0.000 0.219 163 G C 1.771 176.681 174.900 0.018 0.000 1.150 163 G CA 0.834 45.950 45.100 0.026 0.000 0.763 163 G HN 0.223 nan 8.290 nan 0.000 0.561 164 I N 0.324 120.878 120.570 -0.027 0.000 2.202 164 I HA -0.114 4.057 4.170 0.001 0.000 0.242 164 I C 2.686 178.751 176.117 -0.087 0.000 1.091 164 I CA 0.677 61.940 61.300 -0.062 0.000 1.368 164 I CB -0.198 37.758 38.000 -0.074 0.000 1.058 164 I HN 0.121 nan 8.210 nan 0.000 0.410 165 L N 0.067 121.250 121.223 -0.067 0.000 2.083 165 L HA -0.190 4.150 4.340 0.001 0.000 0.209 165 L C 2.730 179.560 176.870 -0.066 0.000 1.083 165 L CA 1.301 56.099 54.840 -0.070 0.000 0.752 165 L CB -0.645 41.385 42.059 -0.048 0.000 0.899 165 L HN 0.189 nan 8.230 nan 0.000 0.433 166 R N -0.250 120.238 120.500 -0.020 0.000 2.081 166 R HA -0.177 4.163 4.340 0.001 0.000 0.235 166 R C 2.228 178.445 176.300 -0.139 0.000 1.131 166 R CA 1.303 57.419 56.100 0.027 0.000 0.960 166 R CB -0.454 29.955 30.300 0.181 0.000 0.856 166 R HN 0.205 nan 8.270 nan 0.000 0.436 167 L N 1.400 122.489 121.223 -0.223 0.000 2.044 167 L HA -0.113 4.227 4.340 0.001 0.000 0.205 167 L C 2.249 178.853 176.870 -0.443 0.000 1.075 167 L CA 1.829 56.320 54.840 -0.582 0.000 0.747 167 L CB -0.608 41.223 42.059 -0.381 0.000 0.903 167 L HN 0.152 nan 8.230 nan 0.000 0.435 168 E N -0.713 119.316 120.200 -0.284 0.000 2.097 168 E HA -0.270 4.081 4.350 0.001 0.000 0.196 168 E C 1.821 178.295 176.600 -0.210 0.000 1.000 168 E CA 1.510 57.762 56.400 -0.245 0.000 0.804 168 E CB -0.025 29.554 29.700 -0.201 0.000 0.740 168 E HN 0.526 nan 8.360 nan 0.000 0.454 169 E N 0.292 120.383 120.200 -0.181 0.000 2.072 169 E HA -0.122 4.228 4.350 0.001 0.000 0.191 169 E C 1.973 178.481 176.600 -0.154 0.000 0.985 169 E CA 1.016 57.336 56.400 -0.132 0.000 0.801 169 E CB -0.415 29.236 29.700 -0.081 0.000 0.750 169 E HN 0.404 nan 8.360 nan 0.000 0.452 170 A N 0.955 123.625 122.820 -0.250 0.000 1.908 170 A HA -0.167 4.153 4.320 0.001 0.000 0.218 170 A C 2.615 180.063 177.584 -0.227 0.000 1.181 170 A CA 1.681 53.556 52.037 -0.270 0.000 0.627 170 A CB -0.720 17.925 19.000 -0.591 0.000 0.818 170 A HN 0.144 nan 8.150 nan 0.000 0.445 171 V N 0.083 119.837 119.914 -0.267 0.000 2.270 171 V HA -0.244 3.876 4.120 0.001 0.000 0.245 171 V C 2.551 178.574 176.094 -0.118 0.000 1.043 171 V CA 1.972 64.160 62.300 -0.187 0.000 1.014 171 V CB -0.754 30.946 31.823 -0.204 0.000 0.645 171 V HN 0.576 nan 8.190 nan 0.000 0.447 172 L N -0.588 120.566 121.223 -0.115 0.000 2.141 172 L HA -0.118 4.222 4.340 0.001 0.000 0.209 172 L C 2.541 179.379 176.870 -0.053 0.000 1.094 172 L CA 1.402 56.198 54.840 -0.073 0.000 0.763 172 L CB -0.502 41.516 42.059 -0.070 0.000 0.908 172 L HN 0.237 nan 8.230 nan 0.000 0.437 173 R N -0.047 120.418 120.500 -0.059 0.000 2.313 173 R HA 0.079 4.420 4.340 0.001 0.000 0.199 173 R C 1.224 177.507 176.300 -0.028 0.000 0.958 173 R CA 0.560 56.638 56.100 -0.037 0.000 1.047 173 R CB 0.093 30.373 30.300 -0.033 0.000 0.955 173 R HN 0.436 nan 8.270 nan 0.000 0.481 174 G N 1.423 110.201 108.800 -0.037 0.000 2.147 174 G HA2 -0.303 3.657 3.960 0.001 0.000 0.244 174 G HA3 -0.303 3.657 3.960 0.001 0.000 0.244 174 G C 0.394 175.287 174.900 -0.013 0.000 1.005 174 G CA 0.424 45.510 45.100 -0.023 0.000 0.713 174 G HN 0.464 nan 8.290 nan 0.000 0.515 175 E N -0.932 119.255 120.200 -0.022 0.000 2.427 175 E HA 0.233 4.584 4.350 0.001 0.000 0.196 175 E C 1.294 177.909 176.600 0.024 0.000 1.028 175 E CA 0.902 57.307 56.400 0.008 0.000 0.864 175 E CB 0.359 30.070 29.700 0.018 0.000 0.813 175 E HN 0.922 nan 8.360 nan 0.000 0.514 176 V N -2.118 117.788 119.914 -0.013 0.000 2.864 176 V HA 0.290 4.410 4.120 0.001 0.000 0.314 176 V C 0.036 176.132 176.094 0.003 0.000 1.073 176 V CA -0.855 61.449 62.300 0.006 0.000 0.956 176 V CB 2.212 34.013 31.823 -0.037 0.000 1.023 176 V HN -0.173 nan 8.190 nan 0.000 0.435 177 D N 1.860 122.281 120.400 0.035 0.000 2.338 177 D HA 0.427 5.067 4.640 0.001 0.000 0.208 177 D C 0.639 176.946 176.300 0.012 0.000 0.997 177 D CA 1.456 55.483 54.000 0.044 0.000 0.880 177 D CB 1.483 42.349 40.800 0.110 0.000 0.980 177 D HN 0.935 nan 8.370 nan 0.000 0.509 178 A N 0.533 123.333 122.820 -0.035 0.000 2.587 178 A HA 0.585 4.905 4.320 0.001 0.000 0.293 178 A C -2.044 175.440 177.584 -0.167 0.000 1.087 178 A CA -0.567 51.379 52.037 -0.151 0.000 0.692 178 A CB 1.958 20.726 19.000 -0.388 0.000 1.291 178 A HN 0.043 nan 8.150 nan 0.000 0.407 179 L N 1.170 122.274 121.223 -0.199 0.000 2.441 179 L HA 0.806 5.146 4.340 0.001 0.000 0.270 179 L C -0.144 176.518 176.870 -0.347 0.000 0.973 179 L CA -0.254 54.410 54.840 -0.293 0.000 0.842 179 L CB 1.354 43.213 42.059 -0.334 0.000 1.239 179 L HN 1.207 nan 8.230 nan 0.000 0.406 180 A N 4.891 127.494 122.820 -0.362 0.000 2.274 180 A HA 0.760 5.080 4.320 0.001 0.000 0.309 180 A C -1.191 176.148 177.584 -0.407 0.000 1.226 180 A CA -0.213 51.698 52.037 -0.211 0.000 0.853 180 A CB 0.017 19.025 19.000 0.014 0.000 1.146 180 A HN 0.561 nan 8.150 nan 0.000 0.518 181 F N 1.624 121.524 119.950 -0.085 0.000 2.469 181 F HA 0.446 4.974 4.527 0.002 0.000 0.332 181 F C 1.116 176.870 175.800 -0.078 0.000 1.103 181 F CA -0.421 57.505 58.000 -0.124 0.000 0.979 181 F CB 2.384 41.338 39.000 -0.076 0.000 1.137 181 F HN 0.405 nan 8.300 nan 0.000 0.463 182 V N -0.503 119.441 119.914 0.051 0.000 3.477 182 V HA 0.754 4.874 4.120 0.001 0.000 0.297 182 V C 0.211 176.324 176.094 0.032 0.000 1.433 182 V CA 0.248 62.580 62.300 0.053 0.000 1.052 182 V CB -0.080 31.778 31.823 0.059 0.000 0.895 182 V HN 0.712 nan 8.190 nan 0.000 0.438 183 A N -0.427 122.405 122.820 0.020 0.000 2.549 183 A HA 0.900 5.221 4.320 0.001 0.000 0.297 183 A C 0.899 178.465 177.584 -0.031 0.000 1.061 183 A CA 0.031 52.059 52.037 -0.015 0.000 0.690 183 A CB 1.543 20.513 19.000 -0.050 0.000 1.287 183 A HN 0.809 nan 8.150 nan 0.000 0.402 184 A N 0.973 123.763 122.820 -0.050 0.000 1.940 184 A HA -0.079 4.241 4.320 0.001 0.000 0.219 184 A C 1.795 179.318 177.584 -0.102 0.000 1.176 184 A CA 2.084 54.083 52.037 -0.063 0.000 0.631 184 A CB -0.628 18.348 19.000 -0.041 0.000 0.814 184 A HN 1.391 nan 8.150 nan 0.000 0.446 185 I N -0.060 120.404 120.570 -0.176 0.000 2.454 185 I HA -0.268 3.902 4.170 0.001 0.000 0.254 185 I C 2.365 178.202 176.117 -0.467 0.000 1.156 185 I CA 1.633 62.701 61.300 -0.386 0.000 1.433 185 I CB -0.261 37.424 38.000 -0.525 0.000 1.082 185 I HN 0.443 nan 8.210 nan 0.000 0.432 186 Q N -0.708 118.962 119.800 -0.217 0.000 2.084 186 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 186 Q C 2.272 178.330 176.000 0.097 0.000 0.978 186 Q CA 2.019 57.810 55.803 -0.020 0.000 0.844 186 Q CB -0.269 28.517 28.738 0.080 0.000 0.898 186 Q HN 0.433 nan 8.270 nan 0.000 0.426 187 V N 1.265 121.156 119.914 -0.038 0.000 2.295 187 V HA -0.282 3.839 4.120 0.001 0.000 0.246 187 V C 1.926 177.944 176.094 -0.127 0.000 1.049 187 V CA 2.089 64.249 62.300 -0.233 0.000 1.024 187 V CB -0.610 30.988 31.823 -0.374 0.000 0.648 187 V HN 0.355 nan 8.190 nan 0.000 0.447 188 E N -0.280 119.901 120.200 -0.031 0.000 2.049 188 E HA -0.219 4.131 4.350 0.001 0.000 0.198 188 E C 2.190 178.883 176.600 0.155 0.000 1.007 188 E CA 1.696 58.168 56.400 0.119 0.000 0.809 188 E CB -0.243 29.552 29.700 0.159 0.000 0.749 188 E HN 0.491 nan 8.360 nan 0.000 0.450 189 F N 0.521 120.462 119.950 -0.015 0.000 2.102 189 F HA -0.141 4.385 4.527 -0.003 0.000 0.298 189 F C 2.312 178.052 175.800 -0.100 0.000 1.105 189 F CA 0.662 58.644 58.000 -0.030 0.000 1.239 189 F CB -1.089 37.905 39.000 -0.010 0.000 0.991 189 F HN 0.078 nan 8.300 nan 0.000 0.474 190 L N -0.530 120.739 121.223 0.076 0.000 1.989 190 L HA -0.224 4.117 4.340 0.001 0.000 0.211 190 L C 2.236 178.903 176.870 -0.339 0.000 1.071 190 L CA 1.907 56.672 54.840 -0.125 0.000 0.749 190 L CB -1.235 40.761 42.059 -0.105 0.000 0.890 190 L HN -0.005 nan 8.230 nan 0.000 0.431 191 F N 0.095 119.749 119.950 -0.494 0.000 2.186 191 F HA -0.122 4.406 4.527 0.001 0.000 0.299 191 F C 2.477 177.974 175.800 -0.505 0.000 1.090 191 F CA 1.547 59.095 58.000 -0.754 0.000 1.307 191 F CB -0.302 37.601 39.000 -1.828 0.000 1.019 191 F HN 0.176 nan 8.300 nan 0.000 0.489 192 E N -0.579 119.519 120.200 -0.169 0.000 2.204 192 E HA -0.118 4.232 4.350 0.001 0.000 0.194 192 E C 2.249 178.854 176.600 0.008 0.000 0.989 192 E CA 0.946 57.376 56.400 0.049 0.000 0.824 192 E CB -0.352 29.445 29.700 0.162 0.000 0.756 192 E HN 0.431 nan 8.360 nan 0.000 0.477 193 G N 0.295 109.064 108.800 -0.052 0.000 3.126 193 G HA2 0.303 4.263 3.960 0.001 0.000 0.224 193 G HA3 0.303 4.263 3.960 0.001 0.000 0.224 193 G C 0.336 175.186 174.900 -0.084 0.000 1.142 193 G CA 0.163 45.222 45.100 -0.068 0.000 0.759 193 G HN 0.225 nan 8.290 nan 0.000 0.550 194 A N 0.370 123.121 122.820 -0.116 0.000 2.462 194 A HA 0.453 4.773 4.320 0.001 0.000 0.243 194 A C 1.281 178.827 177.584 -0.064 0.000 1.076 194 A CA -0.060 51.900 52.037 -0.129 0.000 0.773 194 A CB 0.620 19.493 19.000 -0.212 0.000 1.010 194 A HN 0.244 nan 8.150 nan 0.000 0.493 195 K N -0.035 120.329 120.400 -0.060 0.000 2.155 195 K HA -0.062 4.259 4.320 0.001 0.000 0.203 195 K C -0.213 176.378 176.600 -0.015 0.000 1.052 195 K CA 1.246 57.514 56.287 -0.031 0.000 0.948 195 K CB 0.230 32.711 32.500 -0.032 0.000 0.728 195 K HN 0.731 nan 8.250 nan 0.000 0.448 196 D N -0.114 120.270 120.400 -0.027 0.000 2.502 196 D HA 0.117 4.757 4.640 0.001 0.000 0.301 196 D C -2.052 174.255 176.300 0.012 0.000 1.202 196 D CA -2.223 51.776 54.000 -0.001 0.000 0.878 196 D CB 1.049 41.844 40.800 -0.008 0.000 1.062 196 D HN -0.113 nan 8.370 nan 0.000 0.499 197 P HA -0.184 nan 4.420 nan 0.000 0.218 197 P C 1.374 178.815 177.300 0.234 0.000 1.148 197 P CA 0.852 64.050 63.100 0.163 0.000 0.822 197 P CB 0.558 32.430 31.700 0.287 0.000 0.784 198 K N 0.432 120.927 120.400 0.158 0.000 2.057 198 K HA -0.090 4.231 4.320 0.001 0.000 0.206 198 K C 2.134 178.800 176.600 0.110 0.000 1.050 198 K CA 1.496 57.865 56.287 0.137 0.000 0.935 198 K CB -0.572 31.984 32.500 0.093 0.000 0.715 198 K HN -0.048 nan 8.250 nan 0.000 0.439 199 A N 1.183 124.044 122.820 0.069 0.000 1.930 199 A HA -0.091 4.229 4.320 0.001 0.000 0.217 199 A C 2.030 179.636 177.584 0.037 0.000 1.175 199 A CA 1.035 53.097 52.037 0.041 0.000 0.627 199 A CB -0.537 18.470 19.000 0.013 0.000 0.815 199 A HN 0.382 nan 8.150 nan 0.000 0.443 200 L N 0.142 121.376 121.223 0.019 0.000 2.017 200 L HA -0.152 4.188 4.340 0.001 0.000 0.208 200 L C 2.492 179.426 176.870 0.106 0.000 1.073 200 L CA 2.468 57.281 54.840 -0.045 0.000 0.745 200 L CB -0.639 41.256 42.059 -0.273 0.000 0.894 200 L HN 0.501 nan 8.230 nan 0.000 0.432 201 R N -0.595 120.094 120.500 0.314 0.000 2.083 201 R HA -0.266 4.075 4.340 0.001 0.000 0.237 201 R C 2.278 178.690 176.300 0.187 0.000 1.137 201 R CA 1.957 58.273 56.100 0.361 0.000 0.951 201 R CB -0.351 30.138 30.300 0.315 0.000 0.851 201 R HN 0.491 nan 8.270 nan 0.000 0.434 202 E N 0.295 120.573 120.200 0.129 0.000 2.085 202 E HA -0.157 4.194 4.350 0.001 0.000 0.194 202 E C 1.706 178.350 176.600 0.072 0.000 0.994 202 E CA 1.779 58.231 56.400 0.087 0.000 0.801 202 E CB -0.246 29.493 29.700 0.064 0.000 0.743 202 E HN 0.469 nan 8.360 nan 0.000 0.453 203 A N 0.448 123.303 122.820 0.058 0.000 1.877 203 A HA -0.115 4.205 4.320 0.001 0.000 0.216 203 A C 2.272 179.887 177.584 0.051 0.000 1.186 203 A CA 1.460 53.518 52.037 0.035 0.000 0.620 203 A CB -0.746 18.255 19.000 0.001 0.000 0.822 203 A HN 0.354 nan 8.150 nan 0.000 0.443 204 L N -0.163 121.111 121.223 0.084 0.000 2.362 204 L HA -0.106 4.234 4.340 0.001 0.000 0.219 204 L C 1.691 178.636 176.870 0.125 0.000 1.134 204 L CA 0.594 55.504 54.840 0.116 0.000 0.807 204 L CB -0.414 41.755 42.059 0.183 0.000 0.927 204 L HN 0.372 nan 8.230 nan 0.000 0.447 205 N N -1.061 117.707 118.700 0.113 0.000 2.392 205 N HA -0.035 4.706 4.740 0.001 0.000 0.177 205 N C 1.641 177.207 175.510 0.092 0.000 1.066 205 N CA 1.478 54.592 53.050 0.107 0.000 0.895 205 N CB 0.444 38.989 38.487 0.095 0.000 0.988 205 N HN 0.427 nan 8.380 nan 0.000 0.457 206 T N -3.326 111.271 114.554 0.072 0.000 3.057 206 T HA 0.303 4.654 4.350 0.001 0.000 0.254 206 T C 1.565 176.287 174.700 0.036 0.000 0.965 206 T CA -0.233 61.900 62.100 0.056 0.000 0.978 206 T CB 0.674 69.570 68.868 0.047 0.000 1.169 206 T HN -0.085 nan 8.240 nan 0.000 0.489 207 R N 0.416 120.932 120.500 0.026 0.000 2.383 207 R HA 0.448 4.789 4.340 0.001 0.000 0.205 207 R C -0.349 175.948 176.300 -0.005 0.000 0.875 207 R CA 0.276 56.381 56.100 0.008 0.000 1.039 207 R CB 1.020 31.323 30.300 0.006 0.000 1.267 207 R HN 0.280 nan 8.270 nan 0.000 0.635 208 V N 2.926 122.840 119.914 0.000 0.000 2.483 208 V HA 0.282 4.403 4.120 0.001 0.000 0.297 208 V C -0.323 175.772 176.094 0.001 0.000 1.027 208 V CA -0.957 61.334 62.300 -0.014 0.000 0.855 208 V CB 2.177 33.984 31.823 -0.027 0.000 0.995 208 V HN 0.013 nan 8.190 nan 0.000 0.424 209 K N 3.532 123.907 120.400 -0.042 0.000 2.349 209 K HA 0.571 4.891 4.320 0.001 0.000 0.289 209 K C 0.257 176.882 176.600 0.042 0.000 1.064 209 K CA -0.012 56.260 56.287 -0.025 0.000 0.947 209 K CB 1.085 33.460 32.500 -0.208 0.000 1.007 209 K HN 0.830 nan 8.250 nan 0.000 0.478 210 A N 5.181 128.104 122.820 0.171 0.000 2.309 210 A HA 0.359 4.680 4.320 0.001 0.000 0.290 210 A C -0.305 177.423 177.584 0.241 0.000 1.206 210 A CA -0.594 51.588 52.037 0.241 0.000 0.850 210 A CB 0.048 19.225 19.000 0.294 0.000 1.118 210 A HN 0.679 nan 8.150 nan 0.000 0.523 211 L N 2.153 123.490 121.223 0.191 0.000 2.329 211 L HA 0.745 5.085 4.340 0.001 0.000 0.279 211 L C 0.311 177.315 176.870 0.223 0.000 1.014 211 L CA -0.525 54.416 54.840 0.167 0.000 0.814 211 L CB 1.918 43.975 42.059 -0.003 0.000 1.257 211 L HN 0.726 nan 8.230 nan 0.000 0.424 212 A N 2.838 125.752 122.820 0.157 0.000 2.356 212 A HA 0.697 5.018 4.320 0.001 0.000 0.310 212 A C -0.700 176.933 177.584 0.081 0.000 1.075 212 A CA -0.498 51.614 52.037 0.124 0.000 0.746 212 A CB 1.680 20.710 19.000 0.050 0.000 1.221 212 A HN 0.401 nan 8.150 nan 0.000 0.443 213 V N 2.568 122.542 119.914 0.100 0.000 2.353 213 V HA 0.620 4.740 4.120 0.001 0.000 0.264 213 V C 0.849 176.970 176.094 0.044 0.000 1.049 213 V CA 1.028 63.377 62.300 0.081 0.000 0.896 213 V CB -0.200 31.689 31.823 0.110 0.000 1.025 213 V HN 1.976 nan 8.190 nan 0.000 0.475 214 G N 4.601 113.410 108.800 0.015 0.000 2.712 214 G HA2 -0.107 3.853 3.960 0.001 0.000 0.686 214 G HA3 -0.107 3.853 3.960 0.001 0.000 0.686 214 G C -0.021 174.868 174.900 -0.018 0.000 1.181 214 G CA -0.178 44.923 45.100 0.001 0.000 0.762 214 G HN 0.662 nan 8.290 nan 0.000 0.641 215 R N 0.372 120.858 120.500 -0.024 0.000 2.115 215 R HA 0.128 4.468 4.340 0.001 0.000 0.230 215 R C 2.710 178.993 176.300 -0.029 0.000 1.111 215 R CA 2.227 58.307 56.100 -0.033 0.000 0.976 215 R CB -0.559 29.722 30.300 -0.032 0.000 0.870 215 R HN 0.691 nan 8.270 nan 0.000 0.445 216 V N -0.177 119.724 119.914 -0.021 0.000 2.343 216 V HA -0.248 3.872 4.120 0.001 0.000 0.247 216 V C 1.900 177.977 176.094 -0.028 0.000 1.051 216 V CA 2.361 64.648 62.300 -0.022 0.000 1.036 216 V CB -0.613 31.201 31.823 -0.016 0.000 0.654 216 V HN 0.423 nan 8.190 nan 0.000 0.451 217 T N 0.484 115.024 114.554 -0.024 0.000 2.720 217 T HA -0.190 4.161 4.350 0.001 0.000 0.268 217 T C 2.064 176.732 174.700 -0.054 0.000 1.037 217 T CA 1.658 63.737 62.100 -0.034 0.000 1.144 217 T CB -0.471 68.400 68.868 0.005 0.000 0.864 217 T HN 0.573 nan 8.240 nan 0.000 0.444 218 A N 2.012 124.809 122.820 -0.039 0.000 1.902 218 A HA -0.157 4.164 4.320 0.001 0.000 0.217 218 A C 2.072 179.627 177.584 -0.047 0.000 1.181 218 A CA 1.723 53.734 52.037 -0.043 0.000 0.623 218 A CB -0.557 18.415 19.000 -0.047 0.000 0.818 218 A HN 0.361 nan 8.150 nan 0.000 0.443 219 D N -0.225 120.148 120.400 -0.045 0.000 2.277 219 D HA 0.098 4.739 4.640 0.001 0.000 0.208 219 D C 2.086 178.357 176.300 -0.048 0.000 0.962 219 D CA 1.104 55.077 54.000 -0.046 0.000 0.865 219 D CB -0.248 40.525 40.800 -0.044 0.000 0.939 219 D HN 0.438 nan 8.370 nan 0.000 0.510 220 A N 0.638 123.435 122.820 -0.039 0.000 1.930 220 A HA -0.072 4.248 4.320 0.001 0.000 0.217 220 A C 2.303 179.907 177.584 0.034 0.000 1.175 220 A CA 0.642 52.680 52.037 0.001 0.000 0.627 220 A CB -0.613 18.387 19.000 0.000 0.000 0.815 220 A HN 0.170 nan 8.150 nan 0.000 0.443 221 L N -1.021 120.168 121.223 -0.057 0.000 2.017 221 L HA -0.181 4.159 4.340 0.001 0.000 0.208 221 L C 2.793 179.642 176.870 -0.034 0.000 1.073 221 L CA 1.802 56.601 54.840 -0.069 0.000 0.745 221 L CB -0.422 41.577 42.059 -0.100 0.000 0.894 221 L HN 0.449 nan 8.230 nan 0.000 0.432 222 R N 0.292 120.766 120.500 -0.044 0.000 2.096 222 R HA -0.203 4.137 4.340 0.001 0.000 0.235 222 R C 2.117 178.357 176.300 -0.100 0.000 1.127 222 R CA 1.539 57.605 56.100 -0.056 0.000 0.968 222 R CB -0.118 30.151 30.300 -0.051 0.000 0.861 222 R HN 0.387 nan 8.270 nan 0.000 0.440 223 E N -0.857 119.264 120.200 -0.132 0.000 2.160 223 E HA -0.217 4.133 4.350 0.001 0.000 0.195 223 E C 0.856 177.195 176.600 -0.435 0.000 0.991 223 E CA 1.293 57.529 56.400 -0.274 0.000 0.810 223 E CB -0.057 29.452 29.700 -0.318 0.000 0.742 223 E HN 0.506 nan 8.360 nan 0.000 0.466 224 W N -0.159 120.942 121.300 -0.332 0.000 3.330 224 W HA 0.239 4.901 4.660 0.003 0.000 0.348 224 W C 1.039 177.292 176.519 -0.443 0.000 1.205 224 W CA 0.420 57.438 57.345 -0.545 0.000 1.841 224 W CB 0.705 29.514 29.460 -1.085 0.000 1.084 224 W HN 0.083 nan 8.180 nan 0.000 0.665 225 G N 0.655 109.391 108.800 -0.106 0.000 2.176 225 G HA2 -0.258 3.703 3.960 0.001 0.000 0.252 225 G HA3 -0.258 3.703 3.960 0.001 0.000 0.252 225 G C -0.366 174.531 174.900 -0.005 0.000 1.024 225 G CA 0.058 45.125 45.100 -0.054 0.000 0.755 225 G HN 0.061 nan 8.290 nan 0.000 0.507 226 V N 0.372 120.285 119.914 -0.001 0.000 2.398 226 V HA 0.473 4.593 4.120 0.001 0.000 0.286 226 V C 0.633 176.755 176.094 0.047 0.000 1.026 226 V CA -0.859 61.475 62.300 0.056 0.000 0.868 226 V CB 1.866 33.751 31.823 0.103 0.000 0.982 226 V HN 0.336 nan 8.190 nan 0.000 0.443 227 K N 6.351 126.794 120.400 0.071 0.000 2.284 227 K HA 0.376 4.696 4.320 0.001 0.000 0.287 227 K C -2.467 174.200 176.600 0.112 0.000 1.081 227 K CA -1.625 54.705 56.287 0.071 0.000 0.910 227 K CB 0.957 33.501 32.500 0.074 0.000 1.088 227 K HN 0.389 nan 8.250 nan 0.000 0.478 228 P HA -0.059 nan 4.420 nan 0.000 0.266 228 P C -0.200 177.215 177.300 0.192 0.000 1.195 228 P CA -0.075 63.105 63.100 0.132 0.000 0.768 228 P CB 0.341 32.078 31.700 0.062 0.000 0.838 229 F N 2.893 122.924 119.950 0.136 0.000 2.234 229 F HA 0.085 4.612 4.527 0.000 0.000 0.296 229 F C 0.343 176.311 175.800 0.279 0.000 1.089 229 F CA 0.992 59.109 58.000 0.194 0.000 1.343 229 F CB 0.066 39.206 39.000 0.233 0.000 1.040 229 F HN 0.257 nan 8.300 nan 0.000 0.498 230 Y N -0.042 120.333 120.300 0.125 0.000 2.479 230 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 230 Y C -1.729 174.219 175.900 0.082 0.000 1.055 230 Y CA -1.726 56.406 58.100 0.053 0.000 1.023 230 Y CB 1.562 40.142 38.460 0.200 0.000 1.287 230 Y HN -0.312 nan 8.280 nan 0.000 0.447 231 V N 5.247 124.679 119.914 -0.804 0.000 2.444 231 V HA 0.274 4.394 4.120 0.001 0.000 0.294 231 V C -1.041 174.607 176.094 -0.743 0.000 1.022 231 V CA -0.789 61.191 62.300 -0.534 0.000 0.850 231 V CB 1.665 33.324 31.823 -0.273 0.000 0.992 231 V HN 0.777 nan 8.190 nan 0.000 0.426 232 D N 2.916 123.120 120.400 -0.328 0.000 2.232 232 D HA 0.291 4.931 4.640 0.001 0.000 0.242 232 D C 0.682 176.952 176.300 -0.049 0.000 1.093 232 D CA -0.161 53.779 54.000 -0.100 0.000 0.845 232 D CB 1.541 42.423 40.800 0.137 0.000 1.124 232 D HN 0.608 nan 8.370 nan 0.000 0.467 233 E N 1.301 121.480 120.200 -0.035 0.000 2.472 233 E HA -0.026 4.324 4.350 0.001 0.000 0.196 233 E C 1.382 177.991 176.600 0.017 0.000 1.033 233 E CA 0.342 56.733 56.400 -0.014 0.000 0.886 233 E CB 0.381 30.065 29.700 -0.027 0.000 0.944 233 E HN 0.699 nan 8.360 nan 0.000 0.492 234 T N -1.300 113.277 114.554 0.038 0.000 3.085 234 T HA -0.057 4.294 4.350 0.001 0.000 0.263 234 T C 0.661 175.391 174.700 0.049 0.000 1.127 234 T CA 0.304 62.431 62.100 0.046 0.000 1.103 234 T CB -0.146 68.758 68.868 0.060 0.000 0.921 234 T HN 0.127 nan 8.240 nan 0.000 0.510 235 E N 0.513 120.746 120.200 0.054 0.000 2.637 235 E HA -0.171 4.179 4.350 0.001 0.000 0.265 235 E C -0.509 176.134 176.600 0.072 0.000 1.073 235 E CA 0.257 56.693 56.400 0.060 0.000 0.778 235 E CB -1.170 28.558 29.700 0.047 0.000 1.362 235 E HN 0.680 nan 8.360 nan 0.000 0.413 236 R N 0.331 120.880 120.500 0.083 0.000 2.437 236 R HA 0.261 4.601 4.340 0.001 0.000 0.310 236 R C 0.950 177.314 176.300 0.107 0.000 0.955 236 R CA -0.845 55.306 56.100 0.085 0.000 0.851 236 R CB 1.138 31.482 30.300 0.074 0.000 1.161 236 R HN -0.078 nan 8.270 nan 0.000 0.446 237 L N 2.996 124.282 121.223 0.105 0.000 2.083 237 L HA -0.019 4.321 4.340 0.001 0.000 0.209 237 L C 1.997 178.929 176.870 0.102 0.000 1.083 237 L CA 2.002 56.916 54.840 0.123 0.000 0.752 237 L CB -0.728 41.397 42.059 0.111 0.000 0.899 237 L HN 0.943 nan 8.230 nan 0.000 0.433 238 G N -1.915 106.930 108.800 0.074 0.000 2.418 238 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 238 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 238 G C 1.616 176.567 174.900 0.085 0.000 1.158 238 G CA 0.907 46.043 45.100 0.061 0.000 0.771 238 G HN 0.464 nan 8.290 nan 0.000 0.545 239 S N 0.335 116.097 115.700 0.103 0.000 2.382 239 S HA -0.096 4.375 4.470 0.001 0.000 0.228 239 S C 2.166 176.883 174.600 0.196 0.000 1.027 239 S CA 1.083 59.362 58.200 0.132 0.000 0.991 239 S CB -0.277 63.003 63.200 0.133 0.000 0.823 239 S HN 0.295 nan 8.310 nan 0.000 0.469 240 L N 1.836 123.194 121.223 0.225 0.000 1.989 240 L HA -0.059 4.281 4.340 0.001 0.000 0.211 240 L C 1.970 178.977 176.870 0.229 0.000 1.071 240 L CA 1.760 56.794 54.840 0.324 0.000 0.749 240 L CB -0.441 41.776 42.059 0.264 0.000 0.890 240 L HN 0.277 nan 8.230 nan 0.000 0.431 241 L N -1.351 119.967 121.223 0.159 0.000 2.179 241 L HA -0.138 4.202 4.340 0.001 0.000 0.208 241 L C 2.588 179.555 176.870 0.162 0.000 1.096 241 L CA 0.946 55.877 54.840 0.152 0.000 0.779 241 L CB -0.537 41.570 42.059 0.081 0.000 0.922 241 L HN 0.391 nan 8.230 nan 0.000 0.443 242 Q N 0.063 119.924 119.800 0.102 0.000 2.084 242 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 242 Q C 2.306 178.286 176.000 -0.033 0.000 0.978 242 Q CA 1.699 57.536 55.803 0.057 0.000 0.844 242 Q CB -0.388 28.380 28.738 0.051 0.000 0.898 242 Q HN 0.551 nan 8.270 nan 0.000 0.426 243 G N 0.129 108.858 108.800 -0.118 0.000 2.402 243 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 243 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 243 G C 1.159 175.543 174.900 -0.861 0.000 1.162 243 G CA 0.492 45.299 45.100 -0.488 0.000 0.777 243 G HN 0.324 nan 8.290 nan 0.000 0.539 244 F N 1.652 121.125 119.950 -0.795 0.000 2.065 244 F HA -0.062 4.466 4.527 0.002 0.000 0.298 244 F C 2.501 178.270 175.800 -0.051 0.000 1.112 244 F CA 2.032 59.825 58.000 -0.344 0.000 1.212 244 F CB -0.412 38.521 39.000 -0.111 0.000 0.975 244 F HN 0.114 nan 8.300 nan 0.000 0.476 245 K N -0.065 120.240 120.400 -0.157 0.000 2.063 245 K HA -0.259 4.061 4.320 0.001 0.000 0.208 245 K C 2.477 178.995 176.600 -0.135 0.000 1.048 245 K CA 1.665 57.874 56.287 -0.130 0.000 0.928 245 K CB -0.247 32.297 32.500 0.073 0.000 0.713 245 K HN 0.260 nan 8.250 nan 0.000 0.442 246 R N 0.043 120.471 120.500 -0.119 0.000 2.075 246 R HA -0.092 4.248 4.340 0.001 0.000 0.232 246 R C 2.071 178.329 176.300 -0.070 0.000 1.126 246 R CA 1.370 57.420 56.100 -0.084 0.000 0.963 246 R CB -0.253 30.005 30.300 -0.070 0.000 0.858 246 R HN 0.220 nan 8.270 nan 0.000 0.435 247 A N 1.024 123.783 122.820 -0.102 0.000 1.902 247 A HA -0.128 4.192 4.320 0.001 0.000 0.217 247 A C 2.171 179.837 177.584 0.137 0.000 1.181 247 A CA 1.274 53.292 52.037 -0.031 0.000 0.623 247 A CB -0.569 18.370 19.000 -0.102 0.000 0.818 247 A HN 0.361 nan 8.150 nan 0.000 0.443 248 L N -1.033 120.243 121.223 0.088 0.000 2.046 248 L HA -0.277 4.063 4.340 0.001 0.000 0.208 248 L C 2.889 179.780 176.870 0.034 0.000 1.077 248 L CA 1.749 56.623 54.840 0.056 0.000 0.747 248 L CB -0.612 41.328 42.059 -0.198 0.000 0.896 248 L HN 0.485 nan 8.230 nan 0.000 0.432 249 Q N -0.371 119.423 119.800 -0.011 0.000 2.124 249 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 249 Q C 2.028 178.038 176.000 0.016 0.000 0.977 249 Q CA 1.068 56.866 55.803 -0.008 0.000 0.850 249 Q CB 0.028 28.751 28.738 -0.026 0.000 0.901 249 Q HN 0.251 nan 8.270 nan 0.000 0.429 250 K N 0.775 121.190 120.400 0.026 0.000 2.504 250 K HA -0.092 4.229 4.320 0.001 0.000 0.195 250 K C 1.394 178.028 176.600 0.056 0.000 1.036 250 K CA 0.631 56.937 56.287 0.031 0.000 0.984 250 K CB 0.170 32.681 32.500 0.019 0.000 0.788 250 K HN 0.372 nan 8.250 nan 0.000 0.488 251 E N 0.695 120.950 120.200 0.091 0.000 2.150 251 E HA -0.097 4.253 4.350 0.001 0.000 0.193 251 E C 1.163 177.803 176.600 0.065 0.000 0.985 251 E CA 0.530 56.995 56.400 0.108 0.000 0.814 251 E CB 0.199 29.991 29.700 0.153 0.000 0.752 251 E HN 0.084 nan 8.360 nan 0.000 0.466 252 V N 0.000 119.940 119.914 0.044 0.000 2.409 252 V HA 0.000 4.120 4.120 0.001 0.000 0.244 252 V CA 0.000 62.317 62.300 0.028 0.000 1.235 252 V CB 0.000 31.833 31.823 0.017 0.000 1.184 252 V HN 0.000 nan 8.190 nan 0.000 0.556