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 1ms7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.016 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 T N 2.114 116.680 114.554 0.020 0.000 2.814 2 T HA 0.230 4.595 4.350 0.025 0.000 0.297 2 T C -0.252 174.455 174.700 0.012 0.000 0.956 2 T CA -0.118 62.008 62.100 0.044 0.000 1.123 2 T CB 1.232 70.119 68.868 0.032 0.000 0.902 2 T HN -0.036 nan 8.240 nan 0.000 0.528 3 V N 5.195 125.116 119.914 0.012 0.000 2.508 3 V HA 0.126 4.261 4.120 0.025 0.000 0.281 3 V C 0.451 176.540 176.094 -0.008 0.000 1.041 3 V CA -0.523 61.713 62.300 -0.107 0.000 1.016 3 V CB 1.106 32.667 31.823 -0.436 0.000 0.984 3 V HN 0.639 nan 8.190 nan 0.000 0.478 4 V N 6.614 126.503 119.914 -0.041 0.000 2.389 4 V HA 0.197 4.332 4.120 0.025 0.000 0.264 4 V C 0.171 176.254 176.094 -0.020 0.000 1.049 4 V CA -0.270 62.026 62.300 -0.007 0.000 0.932 4 V CB 1.290 33.101 31.823 -0.020 0.000 1.011 4 V HN 0.613 nan 8.190 nan 0.000 0.475 5 V N 4.612 124.544 119.914 0.030 0.000 2.383 5 V HA 0.330 4.465 4.120 0.025 0.000 0.275 5 V C 0.516 176.595 176.094 -0.025 0.000 1.036 5 V CA -0.129 62.174 62.300 0.005 0.000 0.889 5 V CB 1.683 33.546 31.823 0.067 0.000 0.985 5 V HN 0.912 nan 8.190 nan 0.000 0.459 6 T N 3.888 118.408 114.554 -0.056 0.000 2.837 6 T HA 0.623 4.988 4.350 0.025 0.000 0.285 6 T C -0.248 174.393 174.700 -0.099 0.000 0.984 6 T CA 0.030 62.085 62.100 -0.075 0.000 1.049 6 T CB 1.345 70.170 68.868 -0.072 0.000 0.947 6 T HN 0.921 nan 8.240 nan 0.000 0.472 7 T N 3.441 117.914 114.554 -0.135 0.000 2.671 7 T HA 0.676 5.041 4.350 0.025 0.000 0.300 7 T C -1.737 172.836 174.700 -0.212 0.000 1.238 7 T CA -0.681 61.319 62.100 -0.165 0.000 1.020 7 T CB 1.191 69.960 68.868 -0.166 0.000 1.503 7 T HN 0.691 nan 8.240 nan 0.000 0.497 8 I N 1.421 121.847 120.570 -0.239 0.000 2.730 8 I HA 0.550 4.735 4.170 0.025 0.000 0.298 8 I C -1.199 174.796 176.117 -0.204 0.000 1.089 8 I CA -1.344 59.799 61.300 -0.262 0.000 1.041 8 I CB 1.759 39.500 38.000 -0.432 0.000 1.235 8 I HN 0.591 nan 8.210 nan 0.000 0.423 9 L N 5.993 127.118 121.223 -0.163 0.000 2.407 9 L HA 0.319 4.673 4.340 0.025 0.000 0.282 9 L C -0.674 176.160 176.870 -0.060 0.000 1.110 9 L CA 0.363 55.139 54.840 -0.107 0.000 0.863 9 L CB 0.079 42.093 42.059 -0.074 0.000 1.207 9 L HN 0.479 nan 8.230 nan 0.000 0.454 10 E N 2.209 122.390 120.200 -0.032 0.000 2.313 10 E HA 0.267 4.632 4.350 0.025 0.000 0.280 10 E C -1.176 175.435 176.600 0.019 0.000 0.898 10 E CA -0.338 56.088 56.400 0.043 0.000 0.803 10 E CB 1.496 31.253 29.700 0.094 0.000 1.286 10 E HN 0.355 nan 8.360 nan 0.000 0.401 11 S N 5.503 121.170 115.700 -0.057 0.000 2.564 11 S HA 0.277 4.762 4.470 0.025 0.000 0.278 11 S C -1.895 172.299 174.600 -0.677 0.000 1.333 11 S CA -0.742 57.273 58.200 -0.309 0.000 1.048 11 S CB 0.896 63.999 63.200 -0.161 0.000 0.900 11 S HN 0.501 nan 8.310 nan 0.000 0.505 12 P HA 0.225 nan 4.420 nan 0.000 0.266 12 P C -0.057 176.688 177.300 -0.925 0.000 1.561 12 P CA -0.105 62.331 63.100 -1.108 0.000 1.089 12 P CB 0.008 30.848 31.700 -1.435 0.000 1.534 13 Y N 0.255 120.273 120.300 -0.471 0.000 2.109 13 Y HA -0.014 4.550 4.550 0.023 0.000 0.285 13 Y C 1.394 177.110 175.900 -0.307 0.000 1.131 13 Y CA 1.236 59.177 58.100 -0.264 0.000 1.121 13 Y CB -0.263 38.127 38.460 -0.118 0.000 0.987 13 Y HN -0.252 nan 8.280 nan 0.000 0.495 14 V N 1.192 121.039 119.914 -0.111 0.000 2.567 14 V HA 0.351 4.486 4.120 0.025 0.000 0.298 14 V C -0.688 175.329 176.094 -0.129 0.000 1.047 14 V CA -0.823 61.384 62.300 -0.155 0.000 0.880 14 V CB 1.583 33.305 31.823 -0.168 0.000 1.009 14 V HN 0.098 nan 8.190 nan 0.000 0.429 15 M N 4.374 123.914 119.600 -0.100 0.000 2.550 15 M HA 0.626 5.121 4.480 0.025 0.000 0.292 15 M C -0.736 175.604 176.300 0.067 0.000 1.221 15 M CA -0.570 54.709 55.300 -0.035 0.000 0.873 15 M CB 2.743 35.300 32.600 -0.071 0.000 1.727 15 M HN 0.398 nan 8.290 nan 0.000 0.459 16 M N 2.001 121.619 119.600 0.031 0.000 2.162 16 M HA 0.282 4.777 4.480 0.025 0.000 0.356 16 M C -0.171 176.146 176.300 0.027 0.000 1.303 16 M CA -0.074 55.192 55.300 -0.056 0.000 1.116 16 M CB 0.577 32.925 32.600 -0.419 0.000 1.632 16 M HN 0.519 nan 8.290 nan 0.000 0.469 17 K N 1.899 122.348 120.400 0.082 0.000 2.336 17 K HA -0.031 4.304 4.320 0.025 0.000 0.262 17 K C 1.020 177.767 176.600 0.245 0.000 0.992 17 K CA 0.036 56.407 56.287 0.140 0.000 0.927 17 K CB 0.676 33.239 32.500 0.105 0.000 0.956 17 K HN 0.552 nan 8.250 nan 0.000 0.495 18 K N 1.892 122.388 120.400 0.160 0.000 2.063 18 K HA -0.198 4.137 4.320 0.025 0.000 0.208 18 K C 0.954 177.577 176.600 0.040 0.000 1.048 18 K CA 1.966 58.329 56.287 0.128 0.000 0.928 18 K CB -0.005 32.538 32.500 0.073 0.000 0.713 18 K HN 0.639 nan 8.250 nan 0.000 0.442 19 N N 1.021 119.725 118.700 0.006 0.000 2.327 19 N HA -0.087 4.668 4.740 0.025 0.000 0.231 19 N C 1.145 176.572 175.510 -0.139 0.000 1.130 19 N CA 0.036 53.033 53.050 -0.089 0.000 0.845 19 N CB -0.498 37.964 38.487 -0.041 0.000 1.073 19 N HN 0.466 nan 8.380 nan 0.000 0.496 20 H N 0.451 119.495 119.070 -0.044 0.000 2.422 20 H HA -0.062 4.507 4.556 0.023 0.000 0.298 20 H C 0.494 175.774 175.328 -0.080 0.000 1.098 20 H CA 1.204 57.200 56.048 -0.087 0.000 1.315 20 H CB -0.267 29.424 29.762 -0.119 0.000 1.382 20 H HN 0.357 nan 8.280 nan 0.000 0.523 21 E N 1.138 121.044 120.200 -0.490 0.000 2.267 21 E HA -0.151 4.214 4.350 0.025 0.000 0.197 21 E C 2.076 178.610 176.600 -0.110 0.000 0.998 21 E CA 1.532 57.801 56.400 -0.218 0.000 0.830 21 E CB -0.159 29.396 29.700 -0.241 0.000 0.751 21 E HN 0.743 nan 8.360 nan 0.000 0.491 22 M N -0.780 118.753 119.600 -0.111 0.000 2.404 22 M HA 0.304 4.799 4.480 0.025 0.000 0.271 22 M C -0.208 176.061 176.300 -0.051 0.000 1.128 22 M CA 0.114 55.374 55.300 -0.068 0.000 0.982 22 M CB 0.530 33.092 32.600 -0.063 0.000 1.445 22 M HN -0.149 nan 8.290 nan 0.000 0.495 23 L N 0.332 121.523 121.223 -0.053 0.000 2.304 23 L HA 0.683 5.038 4.340 0.025 0.000 0.268 23 L C -0.392 176.444 176.870 -0.056 0.000 1.010 23 L CA -0.678 54.134 54.840 -0.048 0.000 0.813 23 L CB 2.093 44.123 42.059 -0.048 0.000 1.315 23 L HN 0.206 nan 8.230 nan 0.000 0.445 24 E N -0.942 119.223 120.200 -0.057 0.000 2.392 24 E HA 0.515 4.880 4.350 0.025 0.000 0.269 24 E C 0.129 176.692 176.600 -0.062 0.000 0.924 24 E CA 0.066 56.432 56.400 -0.056 0.000 0.784 24 E CB 2.066 31.745 29.700 -0.035 0.000 1.292 24 E HN 0.700 nan 8.360 nan 0.000 0.447 25 G N 2.260 111.034 108.800 -0.043 0.000 2.672 25 G HA2 -0.418 3.557 3.960 0.025 0.000 0.324 25 G HA3 -0.418 3.557 3.960 0.025 0.000 0.324 25 G C 0.687 175.590 174.900 0.006 0.000 1.286 25 G CA 0.797 45.889 45.100 -0.012 0.000 1.004 25 G HN 0.663 nan 8.290 nan 0.000 0.548 26 N N 1.558 120.272 118.700 0.025 0.000 2.381 26 N HA -0.005 4.750 4.740 0.025 0.000 0.182 26 N C 1.965 177.517 175.510 0.069 0.000 1.025 26 N CA 1.399 54.513 53.050 0.107 0.000 0.888 26 N CB -0.213 38.275 38.487 0.001 0.000 0.965 26 N HN 0.593 nan 8.380 nan 0.000 0.438 27 E N 0.731 120.920 120.200 -0.017 0.000 2.338 27 E HA -0.067 4.298 4.350 0.025 0.000 0.197 27 E C 1.617 178.162 176.600 -0.093 0.000 1.007 27 E CA 0.341 56.725 56.400 -0.026 0.000 0.849 27 E CB -0.078 29.606 29.700 -0.027 0.000 0.774 27 E HN 0.439 nan 8.360 nan 0.000 0.506 28 R N -0.247 120.092 120.500 -0.268 0.000 2.189 28 R HA -0.059 4.296 4.340 0.025 0.000 0.223 28 R C 0.280 176.295 176.300 -0.475 0.000 1.092 28 R CA 0.711 56.551 56.100 -0.432 0.000 0.989 28 R CB -0.013 29.839 30.300 -0.747 0.000 0.876 28 R HN 0.124 nan 8.270 nan 0.000 0.457 29 Y N 0.455 120.769 120.300 0.023 0.000 2.496 29 Y HA 0.317 4.879 4.550 0.019 0.000 0.331 29 Y C 0.206 176.107 175.900 0.002 0.000 1.140 29 Y CA -1.504 56.593 58.100 -0.007 0.000 1.166 29 Y CB 1.123 39.569 38.460 -0.023 0.000 1.249 29 Y HN -0.001 nan 8.280 nan 0.000 0.479 30 E N 0.057 120.332 120.200 0.125 0.000 2.413 30 E HA 0.796 5.161 4.350 0.025 0.000 0.277 30 E C -0.779 175.621 176.600 -0.334 0.000 0.958 30 E CA -1.114 55.296 56.400 0.016 0.000 0.779 30 E CB 2.522 32.315 29.700 0.155 0.000 1.278 30 E HN 0.925 nan 8.360 nan 0.000 0.456 31 G N 0.335 108.669 108.800 -0.777 0.000 2.369 31 G HA2 -0.108 3.867 3.960 0.025 0.000 0.307 31 G HA3 -0.108 3.867 3.960 0.025 0.000 0.307 31 G C -0.632 173.546 174.900 -1.204 0.000 1.327 31 G CA -0.309 43.858 45.100 -1.555 0.000 0.963 31 G HN 0.613 nan 8.290 nan 0.000 0.590 32 Y N 0.003 119.501 120.300 -1.336 0.000 2.097 32 Y HA -0.141 4.434 4.550 0.041 0.000 0.282 32 Y C 2.982 178.797 175.900 -0.142 0.000 1.152 32 Y CA 3.121 60.949 58.100 -0.454 0.000 1.136 32 Y CB -0.452 37.934 38.460 -0.124 0.000 0.975 32 Y HN 0.548 nan 8.280 nan 0.000 0.498 33 C N -0.903 118.496 119.300 0.164 0.000 2.448 33 C HA -0.057 4.418 4.460 0.025 0.000 0.280 33 C C 2.739 177.685 174.990 -0.073 0.000 1.398 33 C CA 0.778 59.834 59.018 0.063 0.000 1.774 33 C CB -1.184 26.627 27.740 0.120 0.000 1.888 33 C HN 0.504 nan 8.230 nan 0.000 0.519 34 V N 0.991 120.851 119.914 -0.089 0.000 2.379 34 V HA -0.144 3.991 4.120 0.025 0.000 0.245 34 V C 2.092 178.183 176.094 -0.005 0.000 1.044 34 V CA 2.011 64.299 62.300 -0.021 0.000 1.036 34 V CB -0.576 31.251 31.823 0.007 0.000 0.664 34 V HN 0.439 nan 8.190 nan 0.000 0.453 35 D N 0.023 120.409 120.400 -0.023 0.000 2.144 35 D HA -0.118 4.537 4.640 0.025 0.000 0.200 35 D C 1.961 178.198 176.300 -0.105 0.000 0.978 35 D CA 0.986 54.991 54.000 0.009 0.000 0.833 35 D CB -0.190 40.676 40.800 0.110 0.000 0.961 35 D HN 0.327 nan 8.370 nan 0.000 0.470 36 L N 1.085 122.171 121.223 -0.228 0.000 2.046 36 L HA -0.048 4.307 4.340 0.025 0.000 0.208 36 L C 2.124 178.853 176.870 -0.235 0.000 1.077 36 L CA 1.702 56.368 54.840 -0.290 0.000 0.747 36 L CB -0.815 40.990 42.059 -0.423 0.000 0.896 36 L HN -0.037 nan 8.230 nan 0.000 0.432 37 A N -0.445 122.242 122.820 -0.221 0.000 1.940 37 A HA -0.141 4.194 4.320 0.025 0.000 0.219 37 A C 2.436 179.769 177.584 -0.418 0.000 1.176 37 A CA 1.924 53.766 52.037 -0.324 0.000 0.631 37 A CB -1.151 17.667 19.000 -0.305 0.000 0.814 37 A HN 0.589 nan 8.150 nan 0.000 0.446 38 A N -0.907 121.808 122.820 -0.174 0.000 1.930 38 A HA -0.080 4.255 4.320 0.025 0.000 0.217 38 A C 1.971 179.509 177.584 -0.076 0.000 1.175 38 A CA 1.562 53.579 52.037 -0.033 0.000 0.627 38 A CB -0.320 18.740 19.000 0.100 0.000 0.815 38 A HN 0.413 nan 8.150 nan 0.000 0.443 39 E N -0.011 120.138 120.200 -0.085 0.000 2.107 39 E HA -0.087 4.278 4.350 0.025 0.000 0.191 39 E C 2.019 178.595 176.600 -0.040 0.000 0.982 39 E CA 0.667 57.050 56.400 -0.029 0.000 0.809 39 E CB -0.236 29.422 29.700 -0.070 0.000 0.756 39 E HN 0.581 nan 8.360 nan 0.000 0.459 40 I N 0.752 121.220 120.570 -0.169 0.000 2.233 40 I HA -0.173 4.012 4.170 0.025 0.000 0.243 40 I C 2.380 178.273 176.117 -0.374 0.000 1.093 40 I CA 0.976 62.162 61.300 -0.189 0.000 1.380 40 I CB -1.199 36.711 38.000 -0.150 0.000 1.067 40 I HN -0.053 nan 8.210 nan 0.000 0.413 41 A N 0.914 123.341 122.820 -0.655 0.000 1.902 41 A HA -0.256 4.078 4.320 0.025 0.000 0.217 41 A C 2.453 179.652 177.584 -0.642 0.000 1.181 41 A CA 1.918 53.197 52.037 -1.262 0.000 0.623 41 A CB -0.588 17.889 19.000 -0.873 0.000 0.818 41 A HN 0.369 nan 8.150 nan 0.000 0.443 42 K N -1.135 119.097 120.400 -0.281 0.000 2.026 42 K HA -0.202 4.133 4.320 0.025 0.000 0.208 42 K C 1.927 178.411 176.600 -0.193 0.000 1.048 42 K CA 1.627 57.810 56.287 -0.172 0.000 0.929 42 K CB -0.317 32.126 32.500 -0.096 0.000 0.713 42 K HN 0.714 nan 8.250 nan 0.000 0.439 43 H N -1.127 117.840 119.070 -0.171 0.000 2.462 43 H HA -0.033 4.532 4.556 0.016 0.000 0.292 43 H C 1.883 177.154 175.328 -0.095 0.000 1.049 43 H CA 1.210 57.193 56.048 -0.107 0.000 1.334 43 H CB 0.216 29.930 29.762 -0.081 0.000 1.404 43 H HN 0.324 nan 8.280 nan 0.000 0.544 44 C N 0.060 119.332 119.300 -0.047 0.000 2.696 44 C HA 0.241 4.716 4.460 0.025 0.000 0.264 44 C C 1.526 176.522 174.990 0.010 0.000 1.288 44 C CA 0.479 59.505 59.018 0.013 0.000 1.717 44 C CB -0.583 27.229 27.740 0.120 0.000 1.893 44 C HN 0.767 nan 8.230 nan 0.000 0.577 45 G N 2.036 110.767 108.800 -0.115 0.000 2.351 45 G HA2 -0.223 3.752 3.960 0.025 0.000 0.297 45 G HA3 -0.223 3.752 3.960 0.025 0.000 0.297 45 G C -0.407 174.540 174.900 0.079 0.000 1.054 45 G CA 0.607 45.681 45.100 -0.043 0.000 1.123 45 G HN 0.783 nan 8.290 nan 0.000 0.512 46 F N -2.083 117.902 119.950 0.059 0.000 2.613 46 F HA 0.881 5.434 4.527 0.045 0.000 0.314 46 F C -0.278 175.610 175.800 0.147 0.000 1.075 46 F CA -2.438 55.608 58.000 0.077 0.000 0.945 46 F CB 1.219 40.256 39.000 0.063 0.000 1.310 46 F HN 0.046 nan 8.300 nan 0.000 0.467 47 K N 1.230 121.916 120.400 0.476 0.000 2.118 47 K HA 0.585 4.920 4.320 0.025 0.000 0.254 47 K C -1.643 175.266 176.600 0.515 0.000 0.961 47 K CA -0.821 55.683 56.287 0.361 0.000 0.876 47 K CB 1.921 34.506 32.500 0.142 0.000 1.077 47 K HN 0.807 nan 8.250 nan 0.000 0.440 48 Y N -1.530 118.904 120.300 0.223 0.000 2.655 48 Y HA 0.532 5.083 4.550 0.001 0.000 0.336 48 Y C -1.359 174.602 175.900 0.101 0.000 1.154 48 Y CA -1.456 56.750 58.100 0.177 0.000 1.055 48 Y CB 1.303 39.934 38.460 0.285 0.000 1.295 48 Y HN 0.382 nan 8.280 nan 0.000 0.465 49 K N 2.591 123.076 120.400 0.141 0.000 2.502 49 K HA 0.553 4.888 4.320 0.025 0.000 0.254 49 K C -1.832 174.859 176.600 0.151 0.000 0.947 49 K CA -0.557 55.764 56.287 0.058 0.000 0.834 49 K CB 1.132 33.653 32.500 0.035 0.000 1.112 49 K HN 0.885 nan 8.250 nan 0.000 0.427 50 L N 3.878 125.202 121.223 0.167 0.000 2.367 50 L HA 0.299 4.654 4.340 0.025 0.000 0.275 50 L C 0.184 177.079 176.870 0.041 0.000 1.129 50 L CA -0.176 54.736 54.840 0.121 0.000 0.839 50 L CB 1.128 43.261 42.059 0.123 0.000 1.133 50 L HN 0.768 nan 8.230 nan 0.000 0.453 51 T N 0.721 115.255 114.554 -0.033 0.000 2.921 51 T HA 0.534 4.899 4.350 0.025 0.000 0.297 51 T C -0.405 174.226 174.700 -0.115 0.000 1.013 51 T CA -0.872 61.202 62.100 -0.042 0.000 0.990 51 T CB 1.617 70.479 68.868 -0.011 0.000 1.023 51 T HN 0.142 nan 8.240 nan 0.000 0.447 52 I N 3.379 123.875 120.570 -0.124 0.000 2.471 52 I HA 0.170 4.355 4.170 0.025 0.000 0.286 52 I C 1.197 177.258 176.117 -0.093 0.000 1.079 52 I CA -0.961 60.250 61.300 -0.148 0.000 1.398 52 I CB 0.916 38.840 38.000 -0.126 0.000 1.403 52 I HN 0.689 nan 8.210 nan 0.000 0.530 53 V N 7.887 127.736 119.914 -0.108 0.000 2.625 53 V HA 0.002 4.137 4.120 0.025 0.000 0.305 53 V C 1.657 177.720 176.094 -0.053 0.000 1.055 53 V CA 0.968 63.221 62.300 -0.078 0.000 1.209 53 V CB 0.851 32.613 31.823 -0.102 0.000 0.877 53 V HN 1.042 nan 8.190 nan 0.000 0.489 54 G N 5.177 113.962 108.800 -0.026 0.000 2.476 54 G HA2 -0.277 3.698 3.960 0.025 0.000 0.218 54 G HA3 -0.277 3.698 3.960 0.025 0.000 0.218 54 G C 0.894 175.788 174.900 -0.010 0.000 1.164 54 G CA 0.984 46.077 45.100 -0.012 0.000 0.768 54 G HN 1.044 nan 8.290 nan 0.000 0.560 55 D N -0.499 119.898 120.400 -0.004 0.000 2.328 55 D HA 0.226 4.881 4.640 0.025 0.000 0.221 55 D C 1.702 177.999 176.300 -0.005 0.000 1.072 55 D CA 0.540 54.542 54.000 0.003 0.000 0.850 55 D CB -0.658 40.155 40.800 0.021 0.000 0.922 55 D HN 0.545 nan 8.370 nan 0.000 0.516 56 G N 0.266 109.046 108.800 -0.033 0.000 2.180 56 G HA2 -0.343 3.632 3.960 0.025 0.000 0.263 56 G HA3 -0.343 3.632 3.960 0.025 0.000 0.263 56 G C 0.140 174.998 174.900 -0.069 0.000 0.989 56 G CA 0.651 45.717 45.100 -0.056 0.000 0.692 56 G HN 0.510 nan 8.290 nan 0.000 0.526 57 K N -1.642 118.728 120.400 -0.050 0.000 2.185 57 K HA 0.612 4.947 4.320 0.025 0.000 0.240 57 K C 0.660 177.215 176.600 -0.075 0.000 0.983 57 K CA -1.032 55.253 56.287 -0.003 0.000 0.873 57 K CB 1.087 33.637 32.500 0.083 0.000 1.118 57 K HN 0.005 nan 8.250 nan 0.000 0.441 58 Y N 0.434 120.766 120.300 0.054 0.000 2.176 58 Y HA 0.072 4.637 4.550 0.024 0.000 0.291 58 Y C 1.127 177.081 175.900 0.090 0.000 1.122 58 Y CA 1.165 59.295 58.100 0.050 0.000 1.128 58 Y CB 0.467 38.957 38.460 0.050 0.000 1.005 58 Y HN 0.797 nan 8.280 nan 0.000 0.509 59 G N -0.750 108.232 108.800 0.304 0.000 2.177 59 G HA2 0.490 4.465 3.960 0.025 0.000 0.202 59 G HA3 0.490 4.465 3.960 0.025 0.000 0.202 59 G C -1.729 173.415 174.900 0.405 0.000 1.581 59 G CA -0.457 44.837 45.100 0.323 0.000 0.983 59 G HN 0.451 nan 8.290 nan 0.000 0.689 60 A N 2.380 125.411 122.820 0.352 0.000 2.606 60 A HA 0.929 5.264 4.320 0.025 0.000 0.293 60 A C -0.381 177.053 177.584 -0.250 0.000 1.082 60 A CA -0.814 51.293 52.037 0.117 0.000 0.685 60 A CB 1.785 20.808 19.000 0.037 0.000 1.284 60 A HN 0.997 nan 8.150 nan 0.000 0.408 61 R N 1.386 121.407 120.500 -0.800 0.000 2.229 61 R HA 0.209 4.564 4.340 0.025 0.000 0.328 61 R C -0.977 175.057 176.300 -0.445 0.000 1.009 61 R CA -0.473 55.029 56.100 -0.996 0.000 0.864 61 R CB 0.690 30.072 30.300 -1.529 0.000 1.085 61 R HN 0.853 nan 8.270 nan 0.000 0.453 62 D N 3.667 123.895 120.400 -0.286 0.000 2.412 62 D HA -0.030 4.625 4.640 0.025 0.000 0.257 62 D C 0.757 176.964 176.300 -0.154 0.000 1.217 62 D CA 0.226 54.131 54.000 -0.159 0.000 0.897 62 D CB 1.332 42.072 40.800 -0.099 0.000 1.132 62 D HN 0.691 nan 8.370 nan 0.000 0.493 63 A N 4.587 127.334 122.820 -0.120 0.000 2.076 63 A HA -0.189 4.146 4.320 0.025 0.000 0.220 63 A C 1.629 179.172 177.584 -0.068 0.000 1.160 63 A CA 1.243 53.222 52.037 -0.096 0.000 0.653 63 A CB 0.069 19.030 19.000 -0.066 0.000 0.801 63 A HN 0.633 nan 8.150 nan 0.000 0.455 64 D N -1.087 119.279 120.400 -0.057 0.000 2.197 64 D HA -0.065 4.590 4.640 0.025 0.000 0.212 64 D C 2.207 178.484 176.300 -0.037 0.000 0.963 64 D CA 1.982 55.958 54.000 -0.039 0.000 0.864 64 D CB -0.495 40.287 40.800 -0.030 0.000 1.009 64 D HN 0.602 nan 8.370 nan 0.000 0.479 65 T N -1.548 112.980 114.554 -0.044 0.000 3.054 65 T HA 0.017 4.382 4.350 0.025 0.000 0.259 65 T C 0.875 175.555 174.700 -0.033 0.000 1.092 65 T CA 0.134 62.214 62.100 -0.034 0.000 1.121 65 T CB 0.302 69.149 68.868 -0.035 0.000 0.912 65 T HN -0.180 nan 8.240 nan 0.000 0.489 66 K N 0.659 121.018 120.400 -0.068 0.000 3.230 66 K HA -0.100 4.235 4.320 0.025 0.000 0.285 66 K C -0.377 176.192 176.600 -0.053 0.000 1.196 66 K CA 0.332 56.564 56.287 -0.092 0.000 0.838 66 K CB -2.604 29.880 32.500 -0.028 0.000 1.262 66 K HN 0.605 nan 8.250 nan 0.000 0.492 67 I N 0.428 120.973 120.570 -0.041 0.000 2.336 67 I HA 0.213 4.398 4.170 0.025 0.000 0.292 67 I C 0.567 176.741 176.117 0.094 0.000 0.991 67 I CA -0.787 60.575 61.300 0.104 0.000 1.227 67 I CB 0.613 38.625 38.000 0.020 0.000 1.366 67 I HN -0.028 nan 8.210 nan 0.000 0.466 68 W N 6.230 127.713 121.300 0.305 0.000 2.272 68 W HA 0.191 4.867 4.660 0.026 0.000 0.318 68 W C 0.506 177.156 176.519 0.219 0.000 1.255 68 W CA -0.087 57.377 57.345 0.198 0.000 1.200 68 W CB 0.516 30.024 29.460 0.080 0.000 1.170 68 W HN 0.517 nan 8.180 nan 0.000 0.549 69 N N 1.537 120.447 118.700 0.349 0.000 2.725 69 N HA 0.781 5.536 4.740 0.025 0.000 0.312 69 N C 0.606 176.251 175.510 0.225 0.000 1.295 69 N CA 0.023 53.214 53.050 0.234 0.000 0.914 69 N CB -0.158 38.408 38.487 0.132 0.000 1.177 69 N HN 0.685 nan 8.380 nan 0.000 0.601 70 G N -0.767 108.116 108.800 0.138 0.000 2.641 70 G HA2 -0.314 3.661 3.960 0.025 0.000 0.254 70 G HA3 -0.314 3.661 3.960 0.025 0.000 0.254 70 G C 0.632 175.566 174.900 0.057 0.000 1.315 70 G CA 0.524 45.676 45.100 0.088 0.000 0.907 70 G HN 0.669 nan 8.290 nan 0.000 0.572 71 M N -0.575 119.028 119.600 0.006 0.000 2.213 71 M HA -0.094 4.401 4.480 0.025 0.000 0.263 71 M C 2.770 179.045 176.300 -0.042 0.000 1.062 71 M CA 1.900 57.180 55.300 -0.034 0.000 1.105 71 M CB -0.472 32.088 32.600 -0.066 0.000 1.385 71 M HN 0.380 nan 8.290 nan 0.000 0.417 72 V N 0.109 120.016 119.914 -0.011 0.000 2.295 72 V HA -0.199 3.936 4.120 0.025 0.000 0.246 72 V C 2.568 178.570 176.094 -0.153 0.000 1.049 72 V CA 2.223 64.442 62.300 -0.136 0.000 1.024 72 V CB -1.612 30.129 31.823 -0.136 0.000 0.648 72 V HN 0.617 nan 8.190 nan 0.000 0.447 73 G N -0.697 108.140 108.800 0.061 0.000 2.422 73 G HA2 -0.221 3.754 3.960 0.025 0.000 0.218 73 G HA3 -0.221 3.754 3.960 0.025 0.000 0.218 73 G C 1.449 176.404 174.900 0.090 0.000 1.146 73 G CA 0.748 45.939 45.100 0.151 0.000 0.769 73 G HN 0.566 nan 8.290 nan 0.000 0.547 74 E N -0.039 120.195 120.200 0.057 0.000 2.153 74 E HA -0.060 4.305 4.350 0.025 0.000 0.194 74 E C 2.516 179.090 176.600 -0.044 0.000 0.988 74 E CA 0.506 56.926 56.400 0.033 0.000 0.811 74 E CB -0.124 29.578 29.700 0.003 0.000 0.746 74 E HN 0.435 nan 8.360 nan 0.000 0.466 75 L N 0.120 121.266 121.223 -0.129 0.000 2.068 75 L HA -0.115 4.240 4.340 0.025 0.000 0.204 75 L C 2.500 179.222 176.870 -0.247 0.000 1.076 75 L CA 0.461 55.190 54.840 -0.186 0.000 0.753 75 L CB -0.399 41.515 42.059 -0.243 0.000 0.910 75 L HN -0.001 nan 8.230 nan 0.000 0.439 76 V N -0.681 119.002 119.914 -0.386 0.000 2.282 76 V HA -0.312 3.823 4.120 0.025 0.000 0.249 76 V C 1.852 177.614 176.094 -0.554 0.000 1.057 76 V CA 1.895 63.847 62.300 -0.580 0.000 1.032 76 V CB -0.646 30.636 31.823 -0.901 0.000 0.645 76 V HN 0.372 nan 8.190 nan 0.000 0.447 77 Y N 0.227 120.508 120.300 -0.032 0.000 2.461 77 Y HA 0.457 5.022 4.550 0.025 0.000 0.277 77 Y C 1.780 177.665 175.900 -0.024 0.000 1.182 77 Y CA 0.024 58.117 58.100 -0.012 0.000 1.276 77 Y CB -0.380 38.087 38.460 0.012 0.000 1.087 77 Y HN 0.319 nan 8.280 nan 0.000 0.519 78 G N 0.276 109.087 108.800 0.019 0.000 2.160 78 G HA2 -0.295 3.680 3.960 0.025 0.000 0.244 78 G HA3 -0.295 3.680 3.960 0.025 0.000 0.244 78 G C 1.187 176.093 174.900 0.011 0.000 1.022 78 G CA 0.393 45.494 45.100 0.001 0.000 0.741 78 G HN 0.242 nan 8.290 nan 0.000 0.508 79 K N -0.484 119.930 120.400 0.023 0.000 2.361 79 K HA 0.557 4.892 4.320 0.025 0.000 0.196 79 K C 1.138 177.732 176.600 -0.011 0.000 1.039 79 K CA 1.173 57.470 56.287 0.017 0.000 1.001 79 K CB 0.446 32.968 32.500 0.038 0.000 0.795 79 K HN 1.206 nan 8.250 nan 0.000 0.495 80 A N 0.602 123.401 122.820 -0.034 0.000 2.556 80 A HA 0.468 4.803 4.320 0.025 0.000 0.294 80 A C -0.593 176.942 177.584 -0.081 0.000 1.091 80 A CA -0.635 51.370 52.037 -0.053 0.000 0.704 80 A CB 1.169 20.135 19.000 -0.057 0.000 1.300 80 A HN -0.063 nan 8.150 nan 0.000 0.406 81 D N -0.091 120.251 120.400 -0.096 0.000 2.366 81 D HA 0.235 4.890 4.640 0.025 0.000 0.205 81 D C 0.036 176.245 176.300 -0.152 0.000 1.022 81 D CA 1.074 54.996 54.000 -0.130 0.000 0.868 81 D CB 0.878 41.583 40.800 -0.157 0.000 0.953 81 D HN 0.468 nan 8.370 nan 0.000 0.514 82 I N -0.268 120.222 120.570 -0.134 0.000 2.800 82 I HA 0.406 4.591 4.170 0.025 0.000 0.294 82 I C -2.093 173.965 176.117 -0.099 0.000 1.538 82 I CA -0.773 60.450 61.300 -0.128 0.000 1.010 82 I CB 2.049 39.964 38.000 -0.141 0.000 1.381 82 I HN -0.200 nan 8.210 nan 0.000 0.462 83 A N 7.894 130.659 122.820 -0.090 0.000 2.304 83 A HA 0.773 5.108 4.320 0.025 0.000 0.314 83 A C -1.036 176.533 177.584 -0.024 0.000 1.187 83 A CA -0.423 51.574 52.037 -0.067 0.000 0.810 83 A CB 0.638 19.592 19.000 -0.077 0.000 1.183 83 A HN 0.544 nan 8.150 nan 0.000 0.487 84 I N 2.713 123.261 120.570 -0.037 0.000 2.428 84 I HA 0.593 4.778 4.170 0.025 0.000 0.279 84 I C 0.284 176.384 176.117 -0.028 0.000 1.040 84 I CA 0.064 61.342 61.300 -0.036 0.000 1.171 84 I CB 1.052 38.996 38.000 -0.093 0.000 1.312 84 I HN 0.781 nan 8.210 nan 0.000 0.470 85 A N 7.889 130.736 122.820 0.044 0.000 2.564 85 A HA 0.698 5.033 4.320 0.025 0.000 0.291 85 A C -2.737 174.811 177.584 -0.061 0.000 1.102 85 A CA -0.912 51.110 52.037 -0.024 0.000 0.660 85 A CB 1.329 20.272 19.000 -0.095 0.000 1.283 85 A HN 0.360 nan 8.150 nan 0.000 0.430 86 P HA 0.244 nan 4.420 nan 0.000 0.225 86 P C -0.682 176.078 177.300 -0.899 0.000 1.768 86 P CA 0.168 62.436 63.100 -1.387 0.000 0.943 86 P CB -0.481 30.146 31.700 -1.787 0.000 1.936 87 L N 1.564 122.628 121.223 -0.265 0.000 2.260 87 L HA 0.304 4.659 4.340 0.025 0.000 0.289 87 L C 0.056 177.015 176.870 0.149 0.000 1.057 87 L CA 0.196 55.093 54.840 0.095 0.000 0.811 87 L CB 0.662 42.873 42.059 0.252 0.000 1.184 87 L HN -0.084 nan 8.230 nan 0.000 0.429 88 T N 6.490 121.112 114.554 0.113 0.000 2.814 88 T HA 0.340 4.705 4.350 0.025 0.000 0.297 88 T C 0.538 175.069 174.700 -0.280 0.000 0.956 88 T CA -0.046 62.056 62.100 0.004 0.000 1.123 88 T CB 0.052 68.904 68.868 -0.026 0.000 0.902 88 T HN 0.415 nan 8.240 nan 0.000 0.528 89 I N 4.620 124.828 120.570 -0.604 0.000 2.505 89 I HA 0.189 4.374 4.170 0.025 0.000 0.287 89 I C 1.148 176.976 176.117 -0.483 0.000 1.104 89 I CA 0.016 60.666 61.300 -1.083 0.000 1.387 89 I CB 0.017 37.485 38.000 -0.886 0.000 1.404 89 I HN 0.722 nan 8.210 nan 0.000 0.528 90 T N 2.646 117.018 114.554 -0.302 0.000 2.901 90 T HA 0.342 4.707 4.350 0.025 0.000 0.293 90 T C 0.476 175.175 174.700 -0.001 0.000 1.084 90 T CA -0.899 61.146 62.100 -0.092 0.000 1.008 90 T CB 1.849 70.716 68.868 -0.001 0.000 1.170 90 T HN 0.378 nan 8.240 nan 0.000 0.509 91 L N 2.330 123.561 121.223 0.012 0.000 1.994 91 L HA -0.015 4.340 4.340 0.025 0.000 0.208 91 L C 2.688 179.612 176.870 0.090 0.000 1.071 91 L CA 2.535 57.399 54.840 0.040 0.000 0.745 91 L CB -0.831 41.241 42.059 0.022 0.000 0.892 91 L HN 0.777 nan 8.230 nan 0.000 0.431 92 V N -2.528 117.462 119.914 0.127 0.000 2.490 92 V HA -0.220 3.915 4.120 0.025 0.000 0.250 92 V C 2.543 178.782 176.094 0.241 0.000 1.061 92 V CA 1.913 64.346 62.300 0.222 0.000 1.064 92 V CB -1.096 30.905 31.823 0.297 0.000 0.670 92 V HN 0.466 nan 8.190 nan 0.000 0.461 93 R N 0.376 120.987 120.500 0.185 0.000 2.075 93 R HA -0.027 4.328 4.340 0.025 0.000 0.226 93 R C 2.419 178.758 176.300 0.064 0.000 1.114 93 R CA 1.356 57.483 56.100 0.046 0.000 0.972 93 R CB -0.309 30.153 30.300 0.269 0.000 0.869 93 R HN 0.622 nan 8.270 nan 0.000 0.437 94 E N 1.321 121.650 120.200 0.215 0.000 2.265 94 E HA -0.186 4.179 4.350 0.025 0.000 0.196 94 E C 1.231 177.856 176.600 0.042 0.000 0.996 94 E CA 1.196 57.708 56.400 0.185 0.000 0.832 94 E CB 0.159 29.962 29.700 0.172 0.000 0.756 94 E HN 0.334 nan 8.360 nan 0.000 0.491 95 E N -0.679 119.539 120.200 0.030 0.000 2.208 95 E HA -0.112 4.253 4.350 0.025 0.000 0.193 95 E C 1.824 178.395 176.600 -0.048 0.000 0.988 95 E CA 1.294 57.702 56.400 0.013 0.000 0.828 95 E CB 0.348 30.086 29.700 0.064 0.000 0.763 95 E HN 0.392 nan 8.360 nan 0.000 0.478 96 V N -1.528 118.295 119.914 -0.152 0.000 3.635 96 V HA 0.274 4.409 4.120 0.025 0.000 0.266 96 V C 0.748 176.640 176.094 -0.338 0.000 1.316 96 V CA -0.298 61.842 62.300 -0.267 0.000 1.060 96 V CB -0.279 31.268 31.823 -0.460 0.000 0.820 96 V HN 0.118 nan 8.190 nan 0.000 0.447 97 I N -2.859 117.504 120.570 -0.345 0.000 3.174 97 I HA 0.743 4.928 4.170 0.025 0.000 0.313 97 I C -1.562 174.355 176.117 -0.333 0.000 1.155 97 I CA -0.826 60.241 61.300 -0.388 0.000 0.977 97 I CB 2.170 39.838 38.000 -0.554 0.000 1.248 97 I HN -0.199 nan 8.210 nan 0.000 0.453 98 D N 1.853 122.058 120.400 -0.325 0.000 2.175 98 D HA 0.580 5.235 4.640 0.025 0.000 0.248 98 D C -1.347 174.776 176.300 -0.295 0.000 1.047 98 D CA 0.289 54.169 54.000 -0.200 0.000 0.883 98 D CB 1.842 42.572 40.800 -0.117 0.000 1.180 98 D HN 0.293 nan 8.370 nan 0.000 0.438 99 F N 0.443 120.376 119.950 -0.029 0.000 2.520 99 F HA 0.248 4.789 4.527 0.023 0.000 0.322 99 F C 0.995 176.805 175.800 0.016 0.000 1.103 99 F CA -0.807 57.192 58.000 -0.002 0.000 0.926 99 F CB 1.556 40.552 39.000 -0.006 0.000 1.154 99 F HN 0.147 nan 8.300 nan 0.000 0.453 100 S N 2.312 118.171 115.700 0.266 0.000 2.641 100 S HA 0.427 4.912 4.470 0.025 0.000 0.261 100 S C -0.022 174.677 174.600 0.164 0.000 1.257 100 S CA -0.991 57.315 58.200 0.177 0.000 0.983 100 S CB 0.627 63.935 63.200 0.180 0.000 0.990 100 S HN 0.389 nan 8.310 nan 0.000 0.572 101 K N 1.090 121.557 120.400 0.113 0.000 2.276 101 K HA 0.322 4.657 4.320 0.025 0.000 0.259 101 K C -2.512 174.140 176.600 0.087 0.000 1.001 101 K CA -1.859 54.470 56.287 0.070 0.000 0.927 101 K CB -0.605 31.925 32.500 0.051 0.000 0.969 101 K HN 0.434 nan 8.250 nan 0.000 0.490 102 P HA -0.090 nan 4.420 nan 0.000 0.263 102 P C 0.146 177.489 177.300 0.071 0.000 1.175 102 P CA 0.484 63.556 63.100 -0.046 0.000 0.761 102 P CB 0.087 31.717 31.700 -0.116 0.000 0.794 103 F N 1.531 121.539 119.950 0.097 0.000 2.720 103 F HA 0.536 5.084 4.527 0.035 0.000 0.301 103 F C 0.297 176.185 175.800 0.146 0.000 1.103 103 F CA -0.216 57.868 58.000 0.139 0.000 1.291 103 F CB 0.230 39.352 39.000 0.203 0.000 1.086 103 F HN 0.115 nan 8.300 nan 0.000 0.592 104 M N 0.539 119.995 119.600 -0.240 0.000 2.414 104 M HA 0.485 4.980 4.480 0.025 0.000 0.287 104 M C -1.582 174.470 176.300 -0.413 0.000 1.181 104 M CA -0.273 54.890 55.300 -0.229 0.000 0.933 104 M CB 2.147 34.653 32.600 -0.158 0.000 1.732 104 M HN -0.090 nan 8.290 nan 0.000 0.486 105 S N 4.737 120.243 115.700 -0.325 0.000 2.593 105 S HA 0.921 5.406 4.470 0.025 0.000 0.297 105 S C -1.074 173.289 174.600 -0.395 0.000 1.112 105 S CA -0.781 57.212 58.200 -0.344 0.000 1.043 105 S CB 1.568 64.638 63.200 -0.217 0.000 1.054 105 S HN 0.595 nan 8.310 nan 0.000 0.516 106 L N -0.783 120.194 121.223 -0.409 0.000 2.963 106 L HA 1.007 5.361 4.340 0.025 0.000 0.273 106 L C -0.574 176.116 176.870 -0.300 0.000 1.078 106 L CA -0.779 53.845 54.840 -0.359 0.000 0.970 106 L CB 0.912 42.676 42.059 -0.492 0.000 1.564 106 L HN 0.801 nan 8.230 nan 0.000 0.381 107 G N -0.122 108.529 108.800 -0.250 0.000 2.698 107 G HA2 0.601 4.576 3.960 0.025 0.000 0.293 107 G HA3 0.601 4.576 3.960 0.025 0.000 0.293 107 G C -1.437 173.312 174.900 -0.251 0.000 1.437 107 G CA -0.760 44.185 45.100 -0.258 0.000 0.852 107 G HN 0.622 nan 8.290 nan 0.000 0.499 108 I N 1.702 122.058 120.570 -0.355 0.000 2.648 108 I HA 0.317 4.502 4.170 0.025 0.000 0.284 108 I C 0.959 176.946 176.117 -0.216 0.000 1.153 108 I CA 0.577 61.678 61.300 -0.332 0.000 1.426 108 I CB 1.112 38.768 38.000 -0.573 0.000 1.381 108 I HN 0.608 nan 8.210 nan 0.000 0.571 109 S N 6.208 121.832 115.700 -0.127 0.000 2.697 109 S HA 0.726 5.211 4.470 0.025 0.000 0.289 109 S C -0.707 173.865 174.600 -0.046 0.000 1.149 109 S CA -0.979 57.181 58.200 -0.066 0.000 0.850 109 S CB 1.639 64.822 63.200 -0.029 0.000 1.151 109 S HN 0.373 nan 8.310 nan 0.000 0.491 110 I N 1.467 122.025 120.570 -0.021 0.000 2.354 110 I HA 0.407 4.592 4.170 0.025 0.000 0.292 110 I C -0.338 175.789 176.117 0.016 0.000 0.989 110 I CA -0.494 60.792 61.300 -0.023 0.000 1.188 110 I CB 1.708 39.687 38.000 -0.035 0.000 1.342 110 I HN 0.634 nan 8.210 nan 0.000 0.457 111 M N 8.557 128.184 119.600 0.045 0.000 2.205 111 M HA 0.629 5.124 4.480 0.025 0.000 0.344 111 M C -1.134 175.216 176.300 0.083 0.000 1.085 111 M CA -0.520 54.839 55.300 0.098 0.000 1.001 111 M CB 1.307 34.021 32.600 0.190 0.000 1.626 111 M HN 0.628 nan 8.290 nan 0.000 0.442 112 I N 1.049 121.660 120.570 0.068 0.000 2.957 112 I HA 0.601 4.786 4.170 0.025 0.000 0.310 112 I C -1.004 175.155 176.117 0.070 0.000 1.063 112 I CA -1.069 60.265 61.300 0.057 0.000 1.033 112 I CB 1.873 39.892 38.000 0.030 0.000 1.230 112 I HN 0.688 nan 8.210 nan 0.000 0.447 113 K N 2.876 123.319 120.400 0.071 0.000 2.249 113 K HA 0.274 4.609 4.320 0.025 0.000 0.280 113 K C -0.350 176.278 176.600 0.048 0.000 1.033 113 K CA -0.476 55.851 56.287 0.066 0.000 0.946 113 K CB 0.810 33.352 32.500 0.070 0.000 1.005 113 K HN 0.590 nan 8.250 nan 0.000 0.469 114 K N 1.715 122.140 120.400 0.042 0.000 2.530 114 K HA -0.108 4.227 4.320 0.025 0.000 0.280 114 K C 0.795 177.412 176.600 0.028 0.000 1.004 114 K CA 1.682 57.989 56.287 0.033 0.000 1.071 114 K CB 0.141 32.659 32.500 0.029 0.000 0.876 114 K HN 0.932 nan 8.250 nan 0.000 0.487 115 G N 2.164 110.978 108.800 0.024 0.000 2.175 115 G HA2 -0.255 3.720 3.960 0.025 0.000 0.244 115 G HA3 -0.255 3.720 3.960 0.025 0.000 0.244 115 G C 0.210 175.122 174.900 0.019 0.000 0.982 115 G CA 0.132 45.244 45.100 0.020 0.000 0.641 115 G HN 0.605 nan 8.290 nan 0.000 0.527 116 T N 2.659 117.226 114.554 0.022 0.000 2.888 116 T HA 0.421 4.786 4.350 0.025 0.000 0.301 116 T C -1.600 173.106 174.700 0.010 0.000 1.001 116 T CA -0.005 62.106 62.100 0.020 0.000 1.147 116 T CB 1.296 70.178 68.868 0.024 0.000 0.931 116 T HN 0.049 nan 8.240 nan 0.000 0.541 117 P HA 0.207 nan 4.420 nan 0.000 0.262 117 P C -0.773 176.521 177.300 -0.009 0.000 1.647 117 P CA 0.219 63.319 63.100 -0.000 0.000 0.865 117 P CB -0.270 31.430 31.700 0.001 0.000 1.834 118 I N 0.374 120.937 120.570 -0.011 0.000 2.619 118 I HA 0.223 4.408 4.170 0.025 0.000 0.292 118 I C 0.873 176.979 176.117 -0.019 0.000 1.100 118 I CA -0.505 60.780 61.300 -0.025 0.000 1.043 118 I CB 2.442 40.417 38.000 -0.043 0.000 1.239 118 I HN 0.003 nan 8.210 nan 0.000 0.420 119 E N 2.374 122.562 120.200 -0.021 0.000 2.606 119 E HA 0.146 4.511 4.350 0.025 0.000 0.224 119 E C -0.197 176.397 176.600 -0.009 0.000 0.930 119 E CA 0.075 56.468 56.400 -0.011 0.000 1.125 119 E CB 1.212 30.908 29.700 -0.007 0.000 1.123 119 E HN 0.728 nan 8.360 nan 0.000 0.522 120 S N -1.540 114.149 115.700 -0.018 0.000 2.611 120 S HA 0.555 5.040 4.470 0.025 0.000 0.268 120 S C 0.651 175.242 174.600 -0.014 0.000 1.156 120 S CA -0.341 57.858 58.200 -0.001 0.000 0.817 120 S CB 1.083 64.289 63.200 0.010 0.000 1.122 120 S HN -0.035 nan 8.310 nan 0.000 0.466 121 A N 0.815 123.664 122.820 0.048 0.000 1.877 121 A HA -0.056 4.279 4.320 0.025 0.000 0.216 121 A C 1.932 179.521 177.584 0.008 0.000 1.186 121 A CA 2.079 54.155 52.037 0.066 0.000 0.620 121 A CB -1.399 17.812 19.000 0.353 0.000 0.822 121 A HN 0.980 nan 8.150 nan 0.000 0.443 122 E N -0.339 119.877 120.200 0.026 0.000 2.086 122 E HA -0.285 4.080 4.350 0.025 0.000 0.200 122 E C 1.414 177.995 176.600 -0.032 0.000 1.012 122 E CA 1.621 58.016 56.400 -0.008 0.000 0.812 122 E CB -0.150 29.540 29.700 -0.017 0.000 0.743 122 E HN 0.538 nan 8.360 nan 0.000 0.453 123 D N -0.011 120.363 120.400 -0.042 0.000 2.144 123 D HA -0.145 4.510 4.640 0.025 0.000 0.199 123 D C 1.974 178.219 176.300 -0.091 0.000 0.984 123 D CA 0.754 54.722 54.000 -0.054 0.000 0.834 123 D CB -0.103 40.669 40.800 -0.046 0.000 0.955 123 D HN 0.254 nan 8.370 nan 0.000 0.465 124 L N 0.625 121.744 121.223 -0.175 0.000 2.109 124 L HA -0.122 4.233 4.340 0.025 0.000 0.207 124 L C 2.431 179.180 176.870 -0.200 0.000 1.086 124 L CA 1.136 55.776 54.840 -0.333 0.000 0.760 124 L CB -0.368 41.201 42.059 -0.817 0.000 0.910 124 L HN 0.063 nan 8.230 nan 0.000 0.437 125 S N -0.380 115.255 115.700 -0.109 0.000 2.447 125 S HA -0.126 4.359 4.470 0.025 0.000 0.233 125 S C 1.450 176.062 174.600 0.020 0.000 1.006 125 S CA 0.581 58.800 58.200 0.032 0.000 0.957 125 S CB -0.238 63.000 63.200 0.064 0.000 0.773 125 S HN 0.421 nan 8.310 nan 0.000 0.507 126 K N 1.379 121.773 120.400 -0.011 0.000 2.493 126 K HA 0.225 4.560 4.320 0.025 0.000 0.207 126 K C -0.175 176.412 176.600 -0.021 0.000 1.033 126 K CA -0.178 56.102 56.287 -0.011 0.000 1.161 126 K CB 0.076 32.569 32.500 -0.013 0.000 0.873 126 K HN 0.650 nan 8.250 nan 0.000 0.491 127 Q N -1.365 118.416 119.800 -0.031 0.000 2.590 127 Q HA 0.271 4.626 4.340 0.025 0.000 0.295 127 Q C 0.084 176.034 176.000 -0.083 0.000 0.973 127 Q CA -0.927 54.851 55.803 -0.041 0.000 0.768 127 Q CB 1.033 29.754 28.738 -0.029 0.000 1.479 127 Q HN 0.001 nan 8.270 nan 0.000 0.419 128 T N -4.181 110.323 114.554 -0.083 0.000 3.087 128 T HA 0.253 4.618 4.350 0.025 0.000 0.283 128 T C 0.654 175.309 174.700 -0.075 0.000 0.956 128 T CA 0.327 62.349 62.100 -0.130 0.000 0.894 128 T CB 0.180 68.990 68.868 -0.097 0.000 1.160 128 T HN 0.568 nan 8.240 nan 0.000 0.532 129 E N 1.098 121.277 120.200 -0.036 0.000 2.299 129 E HA 0.301 4.666 4.350 0.025 0.000 0.193 129 E C 0.001 176.610 176.600 0.015 0.000 0.998 129 E CA 0.349 56.745 56.400 -0.005 0.000 0.851 129 E CB 0.043 29.744 29.700 0.002 0.000 0.795 129 E HN 0.647 nan 8.360 nan 0.000 0.492 130 I N 1.459 122.038 120.570 0.015 0.000 2.328 130 I HA 0.347 4.532 4.170 0.025 0.000 0.287 130 I C -0.093 176.072 176.117 0.080 0.000 1.012 130 I CA -0.903 60.432 61.300 0.058 0.000 1.195 130 I CB 1.522 39.553 38.000 0.052 0.000 1.350 130 I HN -0.006 nan 8.210 nan 0.000 0.464 131 A N 6.788 129.679 122.820 0.118 0.000 2.332 131 A HA 0.691 5.026 4.320 0.025 0.000 0.258 131 A C -0.913 176.711 177.584 0.066 0.000 1.087 131 A CA 0.059 52.178 52.037 0.136 0.000 0.802 131 A CB 0.368 19.546 19.000 0.295 0.000 1.042 131 A HN 0.722 nan 8.150 nan 0.000 0.489 132 Y N -2.084 118.219 120.300 0.004 0.000 2.480 132 Y HA 0.677 5.242 4.550 0.025 0.000 0.329 132 Y C -0.083 175.738 175.900 -0.132 0.000 1.127 132 Y CA -0.469 57.435 58.100 -0.326 0.000 1.037 132 Y CB 0.582 38.898 38.460 -0.239 0.000 1.320 132 Y HN 1.044 nan 8.280 nan 0.000 0.446 133 G N 0.450 109.251 108.800 0.001 0.000 2.975 133 G HA2 0.724 4.699 3.960 0.025 0.000 0.291 133 G HA3 0.724 4.699 3.960 0.025 0.000 0.291 133 G C -1.159 173.841 174.900 0.166 0.000 1.334 133 G CA -0.484 44.618 45.100 0.004 0.000 0.843 133 G HN 1.200 nan 8.290 nan 0.000 0.548 134 T N -2.715 112.034 114.554 0.324 0.000 2.804 134 T HA 0.617 4.981 4.350 0.025 0.000 0.290 134 T C -0.597 174.452 174.700 0.582 0.000 1.099 134 T CA -0.638 61.651 62.100 0.316 0.000 1.011 134 T CB 1.411 70.488 68.868 0.349 0.000 1.291 134 T HN 0.873 nan 8.240 nan 0.000 0.523 135 L N 1.623 123.102 121.223 0.427 0.000 2.506 135 L HA 0.243 4.598 4.340 0.025 0.000 0.281 135 L C 1.390 178.477 176.870 0.362 0.000 1.228 135 L CA 0.533 55.627 54.840 0.422 0.000 0.850 135 L CB -0.084 42.148 42.059 0.289 0.000 1.110 135 L HN 0.863 nan 8.230 nan 0.000 0.496 136 D N 0.257 120.832 120.400 0.292 0.000 2.348 136 D HA -0.015 4.639 4.640 0.025 0.000 0.216 136 D C -0.142 176.188 176.300 0.050 0.000 0.970 136 D CA 1.043 55.140 54.000 0.161 0.000 0.889 136 D CB 0.267 41.154 40.800 0.144 0.000 0.912 136 D HN 0.626 nan 8.370 nan 0.000 0.524 137 S N -2.460 113.305 115.700 0.108 0.000 2.565 137 S HA 0.704 5.189 4.470 0.025 0.000 0.269 137 S C -0.046 174.626 174.600 0.120 0.000 1.153 137 S CA -0.249 57.999 58.200 0.080 0.000 0.835 137 S CB 2.139 65.387 63.200 0.080 0.000 1.122 137 S HN 0.309 nan 8.310 nan 0.000 0.462 138 G N 0.785 109.645 108.800 0.100 0.000 2.371 138 G HA2 0.249 4.223 3.960 0.025 0.000 0.663 138 G HA3 0.249 4.223 3.960 0.025 0.000 0.663 138 G C 0.483 175.408 174.900 0.040 0.000 1.311 138 G CA 0.385 45.536 45.100 0.084 0.000 0.985 138 G HN 1.926 nan 8.290 nan 0.000 0.566 139 S N -1.379 114.321 115.700 -0.001 0.000 2.419 139 S HA -0.089 4.396 4.470 0.025 0.000 0.233 139 S C 2.136 176.730 174.600 -0.011 0.000 1.016 139 S CA 2.615 60.807 58.200 -0.013 0.000 0.974 139 S CB -0.459 62.709 63.200 -0.053 0.000 0.786 139 S HN 1.024 nan 8.310 nan 0.000 0.492 140 T N 2.129 116.679 114.554 -0.007 0.000 2.732 140 T HA 0.022 4.387 4.350 0.025 0.000 0.261 140 T C 1.761 176.593 174.700 0.220 0.000 1.040 140 T CA 1.365 63.498 62.100 0.055 0.000 1.145 140 T CB -0.286 68.609 68.868 0.045 0.000 0.866 140 T HN 0.498 nan 8.240 nan 0.000 0.427 141 K N 0.829 121.347 120.400 0.195 0.000 2.063 141 K HA -0.166 4.169 4.320 0.025 0.000 0.208 141 K C 2.288 178.849 176.600 -0.064 0.000 1.048 141 K CA 1.238 57.645 56.287 0.200 0.000 0.928 141 K CB 0.016 32.587 32.500 0.119 0.000 0.713 141 K HN 0.174 nan 8.250 nan 0.000 0.442 142 E N 0.225 120.379 120.200 -0.076 0.000 2.085 142 E HA -0.217 4.148 4.350 0.025 0.000 0.194 142 E C 1.776 178.253 176.600 -0.204 0.000 0.994 142 E CA 1.076 57.373 56.400 -0.170 0.000 0.801 142 E CB -0.422 29.233 29.700 -0.075 0.000 0.743 142 E HN 0.356 nan 8.360 nan 0.000 0.453 143 F N 0.826 120.616 119.950 -0.267 0.000 2.063 143 F HA -0.279 4.264 4.527 0.026 0.000 0.298 143 F C 2.088 177.598 175.800 -0.483 0.000 1.109 143 F CA 1.595 59.359 58.000 -0.392 0.000 1.212 143 F CB -0.429 38.262 39.000 -0.515 0.000 0.973 143 F HN -0.080 nan 8.300 nan 0.000 0.480 144 F N 0.434 120.273 119.950 -0.185 0.000 2.259 144 F HA -0.014 4.528 4.527 0.025 0.000 0.298 144 F C 2.663 178.112 175.800 -0.586 0.000 1.088 144 F CA 1.508 59.376 58.000 -0.220 0.000 1.358 144 F CB -0.795 38.344 39.000 0.232 0.000 1.040 144 F HN -0.080 nan 8.300 nan 0.000 0.505 145 R N 0.544 120.446 120.500 -0.998 0.000 2.115 145 R HA -0.072 4.283 4.340 0.025 0.000 0.230 145 R C 1.061 176.978 176.300 -0.638 0.000 1.111 145 R CA 1.024 56.221 56.100 -1.506 0.000 0.976 145 R CB 0.032 29.540 30.300 -1.321 0.000 0.870 145 R HN 0.008 nan 8.270 nan 0.000 0.445 146 R N 0.625 120.844 120.500 -0.468 0.000 2.586 146 R HA 0.174 4.529 4.340 0.025 0.000 0.306 146 R C -0.272 175.845 176.300 -0.305 0.000 1.079 146 R CA -0.029 55.885 56.100 -0.310 0.000 1.083 146 R CB 0.515 30.665 30.300 -0.250 0.000 1.306 146 R HN -0.021 nan 8.270 nan 0.000 0.567 147 S N 1.173 116.692 115.700 -0.301 0.000 2.489 147 S HA 0.183 4.668 4.470 0.025 0.000 0.277 147 S C 0.923 175.471 174.600 -0.087 0.000 1.230 147 S CA -0.413 57.639 58.200 -0.246 0.000 1.053 147 S CB 0.570 63.643 63.200 -0.211 0.000 0.955 147 S HN 0.034 nan 8.310 nan 0.000 0.488 148 K N 3.589 123.939 120.400 -0.084 0.000 2.404 148 K HA 0.224 4.559 4.320 0.025 0.000 0.194 148 K C -0.405 176.176 176.600 -0.030 0.000 1.023 148 K CA 0.155 56.417 56.287 -0.041 0.000 1.094 148 K CB -0.096 32.378 32.500 -0.043 0.000 0.841 148 K HN 0.481 nan 8.250 nan 0.000 0.523 149 I N 0.733 121.288 120.570 -0.025 0.000 2.321 149 I HA 0.120 4.305 4.170 0.025 0.000 0.291 149 I C 1.397 177.460 176.117 -0.090 0.000 0.998 149 I CA -0.280 60.973 61.300 -0.077 0.000 1.227 149 I CB 1.653 39.575 38.000 -0.130 0.000 1.368 149 I HN -0.031 nan 8.210 nan 0.000 0.466 150 A N 5.590 128.352 122.820 -0.096 0.000 1.909 150 A HA -0.212 4.123 4.320 0.025 0.000 0.221 150 A C 2.173 179.733 177.584 -0.039 0.000 1.223 150 A CA 2.658 54.662 52.037 -0.055 0.000 0.658 150 A CB -0.891 18.070 19.000 -0.065 0.000 0.831 150 A HN 0.570 nan 8.150 nan 0.000 0.462 151 V N -1.139 118.673 119.914 -0.170 0.000 2.261 151 V HA -0.232 3.903 4.120 0.025 0.000 0.246 151 V C 2.369 178.557 176.094 0.158 0.000 1.047 151 V CA 2.211 64.452 62.300 -0.098 0.000 1.015 151 V CB -1.020 30.623 31.823 -0.300 0.000 0.642 151 V HN 0.569 nan 8.190 nan 0.000 0.446 152 F N 0.183 120.254 119.950 0.201 0.000 2.186 152 F HA -0.090 4.453 4.527 0.026 0.000 0.299 152 F C 2.369 178.365 175.800 0.327 0.000 1.090 152 F CA 0.996 59.199 58.000 0.339 0.000 1.307 152 F CB -1.090 37.974 39.000 0.105 0.000 1.019 152 F HN 0.244 nan 8.300 nan 0.000 0.489 153 D N 0.593 121.192 120.400 0.333 0.000 2.144 153 D HA -0.179 4.476 4.640 0.025 0.000 0.199 153 D C 2.120 178.606 176.300 0.311 0.000 0.984 153 D CA 0.970 55.138 54.000 0.280 0.000 0.834 153 D CB 0.040 40.934 40.800 0.156 0.000 0.955 153 D HN 0.261 nan 8.370 nan 0.000 0.465 154 K N -0.374 120.184 120.400 0.264 0.000 2.097 154 K HA -0.052 4.283 4.320 0.025 0.000 0.205 154 K C 2.416 179.211 176.600 0.326 0.000 1.050 154 K CA 0.760 57.189 56.287 0.237 0.000 0.938 154 K CB 0.079 32.681 32.500 0.170 0.000 0.718 154 K HN 0.143 nan 8.250 nan 0.000 0.442 155 M N -0.695 119.162 119.600 0.427 0.000 2.117 155 M HA -0.214 4.281 4.480 0.025 0.000 0.262 155 M C 2.049 178.626 176.300 0.462 0.000 1.065 155 M CA 1.505 57.108 55.300 0.504 0.000 1.114 155 M CB -0.444 32.443 32.600 0.478 0.000 1.361 155 M HN 0.398 nan 8.290 nan 0.000 0.408 156 W N 1.449 122.929 121.300 0.300 0.000 2.358 156 W HA -0.194 4.481 4.660 0.025 0.000 0.303 156 W C 1.794 178.403 176.519 0.151 0.000 1.208 156 W CA 1.758 59.244 57.345 0.236 0.000 1.274 156 W CB -0.207 29.403 29.460 0.249 0.000 1.138 156 W HN 0.200 nan 8.180 nan 0.000 0.515 157 T N 0.233 114.881 114.554 0.157 0.000 2.720 157 T HA -0.334 4.031 4.350 0.025 0.000 0.268 157 T C 1.305 175.956 174.700 -0.083 0.000 1.037 157 T CA 2.103 64.203 62.100 0.001 0.000 1.144 157 T CB -0.982 67.951 68.868 0.108 0.000 0.864 157 T HN 0.390 nan 8.240 nan 0.000 0.444 158 Y N 1.647 121.895 120.300 -0.087 0.000 2.153 158 Y HA 0.005 4.569 4.550 0.025 0.000 0.289 158 Y C 2.281 178.006 175.900 -0.291 0.000 1.127 158 Y CA 1.035 59.037 58.100 -0.163 0.000 1.131 158 Y CB -0.551 37.822 38.460 -0.146 0.000 0.995 158 Y HN 0.076 nan 8.280 nan 0.000 0.505 159 M N 0.944 120.096 119.600 -0.745 0.000 2.065 159 M HA -0.238 4.257 4.480 0.025 0.000 0.259 159 M C 2.391 178.231 176.300 -0.767 0.000 1.071 159 M CA 2.529 57.274 55.300 -0.924 0.000 1.109 159 M CB -0.693 31.640 32.600 -0.445 0.000 1.313 159 M HN 0.367 nan 8.290 nan 0.000 0.408 160 R N 0.135 120.128 120.500 -0.846 0.000 2.170 160 R HA -0.090 4.265 4.340 0.025 0.000 0.242 160 R C 1.119 177.180 176.300 -0.398 0.000 1.145 160 R CA 1.948 57.578 56.100 -0.783 0.000 0.984 160 R CB -0.495 29.042 30.300 -1.272 0.000 0.869 160 R HN 0.247 nan 8.270 nan 0.000 0.455 161 S N -0.215 115.242 115.700 -0.404 0.000 2.603 161 S HA 0.381 4.866 4.470 0.025 0.000 0.232 161 S C 0.465 174.893 174.600 -0.288 0.000 1.016 161 S CA -0.188 57.854 58.200 -0.264 0.000 0.976 161 S CB 1.035 64.124 63.200 -0.185 0.000 0.921 161 S HN 0.527 nan 8.310 nan 0.000 0.516 162 A N 1.942 124.465 122.820 -0.494 0.000 2.536 162 A HA 0.455 4.790 4.320 0.025 0.000 0.234 162 A C 0.267 177.701 177.584 -0.251 0.000 1.076 162 A CA 0.375 52.138 52.037 -0.457 0.000 0.769 162 A CB 0.075 18.601 19.000 -0.790 0.000 1.020 162 A HN 0.283 nan 8.150 nan 0.000 0.508 163 E N 0.747 120.855 120.200 -0.153 0.000 2.343 163 E HA 0.556 4.921 4.350 0.025 0.000 0.288 163 E C -2.648 173.916 176.600 -0.060 0.000 0.907 163 E CA -1.095 55.249 56.400 -0.094 0.000 0.792 163 E CB 0.781 30.440 29.700 -0.068 0.000 1.275 163 E HN 0.587 nan 8.360 nan 0.000 0.402 164 P HA 0.230 nan 4.420 nan 0.000 0.274 164 P C -0.567 176.679 177.300 -0.090 0.000 1.260 164 P CA -0.674 62.391 63.100 -0.058 0.000 0.793 164 P CB 0.579 32.251 31.700 -0.048 0.000 1.048 165 S N -0.617 115.044 115.700 -0.065 0.000 2.552 165 S HA 0.062 4.547 4.470 0.025 0.000 0.289 165 S C 1.042 175.561 174.600 -0.135 0.000 1.304 165 S CA -0.325 57.833 58.200 -0.070 0.000 1.063 165 S CB -0.098 63.137 63.200 0.059 0.000 0.848 165 S HN 0.318 nan 8.310 nan 0.000 0.499 166 V N 3.033 122.758 119.914 -0.315 0.000 3.647 166 V HA 0.428 4.563 4.120 0.025 0.000 0.279 166 V C 0.168 176.132 176.094 -0.216 0.000 1.314 166 V CA -0.142 62.008 62.300 -0.249 0.000 1.125 166 V CB -1.038 30.551 31.823 -0.391 0.000 0.907 166 V HN 0.608 nan 8.190 nan 0.000 0.434 167 F N 1.847 121.853 119.950 0.093 0.000 2.371 167 F HA 0.681 5.222 4.527 0.025 0.000 0.329 167 F C 0.329 176.205 175.800 0.128 0.000 1.107 167 F CA -0.720 57.373 58.000 0.155 0.000 1.137 167 F CB 1.495 40.568 39.000 0.122 0.000 1.214 167 F HN 0.035 nan 8.300 nan 0.000 0.536 168 V N 0.303 120.444 119.914 0.378 0.000 3.001 168 V HA 0.580 4.715 4.120 0.025 0.000 0.314 168 V C 0.451 176.672 176.094 0.211 0.000 1.099 168 V CA -1.139 61.286 62.300 0.209 0.000 0.989 168 V CB 2.119 34.003 31.823 0.100 0.000 1.040 168 V HN 0.779 nan 8.190 nan 0.000 0.434 169 R N 0.878 121.458 120.500 0.133 0.000 2.161 169 R HA 0.193 4.548 4.340 0.025 0.000 0.213 169 R C 0.612 176.994 176.300 0.136 0.000 1.055 169 R CA 1.292 57.466 56.100 0.124 0.000 0.996 169 R CB 0.106 30.453 30.300 0.078 0.000 0.901 169 R HN 0.994 nan 8.270 nan 0.000 0.456 170 T N -5.129 109.499 114.554 0.124 0.000 2.864 170 T HA 0.206 4.570 4.350 0.025 0.000 0.299 170 T C 0.768 175.552 174.700 0.139 0.000 1.166 170 T CA -0.847 61.337 62.100 0.139 0.000 1.007 170 T CB 1.995 70.913 68.868 0.084 0.000 1.219 170 T HN -0.221 nan 8.240 nan 0.000 0.506 171 T N 1.266 115.938 114.554 0.197 0.000 2.720 171 T HA -0.053 4.312 4.350 0.025 0.000 0.268 171 T C 2.398 177.135 174.700 0.062 0.000 1.037 171 T CA 1.810 64.037 62.100 0.212 0.000 1.144 171 T CB -0.851 68.181 68.868 0.274 0.000 0.864 171 T HN 0.862 nan 8.240 nan 0.000 0.444 172 A N 1.471 124.329 122.820 0.064 0.000 1.908 172 A HA -0.203 4.132 4.320 0.025 0.000 0.218 172 A C 2.205 179.768 177.584 -0.035 0.000 1.181 172 A CA 2.131 54.184 52.037 0.028 0.000 0.627 172 A CB -0.674 18.348 19.000 0.037 0.000 0.818 172 A HN 0.687 nan 8.150 nan 0.000 0.445 173 E N -0.495 119.675 120.200 -0.050 0.000 2.150 173 E HA -0.072 4.293 4.350 0.025 0.000 0.193 173 E C 1.982 178.458 176.600 -0.207 0.000 0.985 173 E CA 1.074 57.419 56.400 -0.091 0.000 0.814 173 E CB -0.476 29.194 29.700 -0.052 0.000 0.752 173 E HN 0.475 nan 8.360 nan 0.000 0.466 174 G N 0.607 109.177 108.800 -0.383 0.000 2.402 174 G HA2 -0.201 3.774 3.960 0.025 0.000 0.216 174 G HA3 -0.201 3.774 3.960 0.025 0.000 0.216 174 G C 1.644 176.238 174.900 -0.510 0.000 1.162 174 G CA 0.850 45.422 45.100 -0.879 0.000 0.777 174 G HN 0.227 nan 8.290 nan 0.000 0.539 175 V N 1.562 121.310 119.914 -0.276 0.000 2.358 175 V HA -0.105 4.030 4.120 0.025 0.000 0.246 175 V C 3.315 179.398 176.094 -0.018 0.000 1.047 175 V CA 1.953 64.227 62.300 -0.043 0.000 1.035 175 V CB -0.810 31.035 31.823 0.037 0.000 0.658 175 V HN 0.458 nan 8.190 nan 0.000 0.452 176 A N -0.214 122.577 122.820 -0.049 0.000 1.933 176 A HA -0.244 4.091 4.320 0.025 0.000 0.218 176 A C 2.404 179.959 177.584 -0.048 0.000 1.175 176 A CA 1.971 53.988 52.037 -0.035 0.000 0.628 176 A CB -0.547 18.429 19.000 -0.041 0.000 0.814 176 A HN 0.473 nan 8.150 nan 0.000 0.444 177 R N -0.558 119.878 120.500 -0.107 0.000 2.075 177 R HA -0.074 4.281 4.340 0.025 0.000 0.232 177 R C 1.976 178.273 176.300 -0.004 0.000 1.126 177 R CA 1.530 57.525 56.100 -0.174 0.000 0.963 177 R CB -0.345 29.680 30.300 -0.458 0.000 0.858 177 R HN 0.331 nan 8.270 nan 0.000 0.435 178 V N 0.758 120.769 119.914 0.161 0.000 2.261 178 V HA -0.267 3.868 4.120 0.025 0.000 0.246 178 V C 2.357 178.534 176.094 0.138 0.000 1.047 178 V CA 1.982 64.444 62.300 0.270 0.000 1.015 178 V CB -0.465 31.499 31.823 0.235 0.000 0.642 178 V HN 0.369 nan 8.190 nan 0.000 0.446 179 R N 0.550 121.099 120.500 0.082 0.000 2.096 179 R HA -0.162 4.193 4.340 0.025 0.000 0.235 179 R C 2.123 178.447 176.300 0.039 0.000 1.127 179 R CA 1.685 57.818 56.100 0.054 0.000 0.968 179 R CB -0.251 30.071 30.300 0.037 0.000 0.861 179 R HN 0.651 nan 8.270 nan 0.000 0.440 180 K N -0.705 119.709 120.400 0.023 0.000 2.387 180 K HA 0.177 4.512 4.320 0.025 0.000 0.198 180 K C 0.506 177.116 176.600 0.017 0.000 1.022 180 K CA 0.405 56.699 56.287 0.012 0.000 1.128 180 K CB 0.780 33.276 32.500 -0.008 0.000 0.853 180 K HN -0.156 nan 8.250 nan 0.000 0.523 181 S N 1.662 117.387 115.700 0.042 0.000 2.614 181 S HA 0.142 4.627 4.470 0.025 0.000 0.230 181 S C -0.480 174.160 174.600 0.067 0.000 0.952 181 S CA -0.446 57.789 58.200 0.058 0.000 0.949 181 S CB -0.067 63.196 63.200 0.105 0.000 0.786 181 S HN 0.356 nan 8.310 nan 0.000 0.478 182 K N 0.701 121.133 120.400 0.053 0.000 3.012 182 K HA -0.251 4.084 4.320 0.025 0.000 0.259 182 K C 0.898 177.530 176.600 0.054 0.000 0.989 182 K CA 0.405 56.720 56.287 0.046 0.000 0.728 182 K CB -2.248 30.272 32.500 0.034 0.000 1.260 182 K HN 0.648 nan 8.250 nan 0.000 0.480 183 G N -0.060 108.783 108.800 0.072 0.000 2.176 183 G HA2 -0.304 3.671 3.960 0.025 0.000 0.253 183 G HA3 -0.304 3.671 3.960 0.025 0.000 0.253 183 G C 0.496 175.445 174.900 0.081 0.000 0.979 183 G CA 0.485 45.627 45.100 0.070 0.000 0.641 183 G HN 0.223 nan 8.290 nan 0.000 0.530 184 K N -0.613 119.849 120.400 0.103 0.000 2.437 184 K HA 0.352 4.687 4.320 0.025 0.000 0.198 184 K C -0.288 176.431 176.600 0.198 0.000 1.024 184 K CA -0.235 56.120 56.287 0.114 0.000 1.148 184 K CB 0.155 32.708 32.500 0.089 0.000 0.860 184 K HN 0.600 nan 8.250 nan 0.000 0.515 185 Y N -0.139 120.201 120.300 0.067 0.000 2.441 185 Y HA 0.477 5.042 4.550 0.024 0.000 0.334 185 Y C -1.613 174.361 175.900 0.123 0.000 1.061 185 Y CA -1.241 56.916 58.100 0.096 0.000 1.032 185 Y CB 1.551 40.053 38.460 0.070 0.000 1.266 185 Y HN -0.011 nan 8.280 nan 0.000 0.441 186 A N 4.832 127.376 122.820 -0.460 0.000 2.374 186 A HA 0.684 5.018 4.320 0.025 0.000 0.317 186 A C -2.481 174.843 177.584 -0.434 0.000 1.094 186 A CA -0.602 51.283 52.037 -0.253 0.000 0.765 186 A CB 1.032 19.957 19.000 -0.126 0.000 1.268 186 A HN 0.702 nan 8.150 nan 0.000 0.438 187 Y N 1.565 121.732 120.300 -0.221 0.000 2.364 187 Y HA 0.622 5.187 4.550 0.024 0.000 0.340 187 Y C -1.038 174.866 175.900 0.007 0.000 0.975 187 Y CA -1.109 56.947 58.100 -0.073 0.000 1.089 187 Y CB 1.475 40.032 38.460 0.161 0.000 1.192 187 Y HN 0.563 nan 8.280 nan 0.000 0.454 188 L N 8.107 129.049 121.223 -0.468 0.000 2.255 188 L HA 0.538 4.893 4.340 0.025 0.000 0.289 188 L C -0.680 175.848 176.870 -0.570 0.000 1.046 188 L CA -0.356 54.275 54.840 -0.348 0.000 0.816 188 L CB 0.413 42.389 42.059 -0.139 0.000 1.197 188 L HN 0.656 nan 8.230 nan 0.000 0.427 189 L N -0.104 120.917 121.223 -0.336 0.000 2.491 189 L HA 0.628 4.983 4.340 0.025 0.000 0.254 189 L C -0.801 176.025 176.870 -0.074 0.000 1.048 189 L CA -1.104 53.608 54.840 -0.213 0.000 0.855 189 L CB 1.838 43.851 42.059 -0.076 0.000 1.466 189 L HN 0.325 nan 8.230 nan 0.000 0.409 190 E N 0.752 120.937 120.200 -0.024 0.000 2.414 190 E HA 0.035 4.400 4.350 0.025 0.000 0.263 190 E C 0.957 177.588 176.600 0.053 0.000 1.000 190 E CA 0.511 56.901 56.400 -0.016 0.000 0.914 190 E CB 1.221 30.936 29.700 0.024 0.000 0.948 190 E HN 0.769 nan 8.360 nan 0.000 0.444 191 S N 1.888 117.588 115.700 -0.001 0.000 2.402 191 S HA -0.277 4.208 4.470 0.025 0.000 0.233 191 S C 1.924 176.606 174.600 0.137 0.000 1.030 191 S CA 1.920 60.145 58.200 0.041 0.000 1.003 191 S CB -0.849 62.336 63.200 -0.024 0.000 0.813 191 S HN 0.725 nan 8.310 nan 0.000 0.477 192 T N 0.511 115.160 114.554 0.159 0.000 2.652 192 T HA -0.077 4.288 4.350 0.025 0.000 0.267 192 T C 1.773 176.818 174.700 0.576 0.000 1.039 192 T CA 1.658 63.955 62.100 0.329 0.000 1.153 192 T CB -0.619 68.499 68.868 0.417 0.000 0.863 192 T HN 0.326 nan 8.240 nan 0.000 0.428 193 M N 1.818 121.702 119.600 0.473 0.000 2.132 193 M HA 0.087 4.582 4.480 0.025 0.000 0.263 193 M C 2.361 178.897 176.300 0.392 0.000 1.065 193 M CA 1.034 56.603 55.300 0.449 0.000 1.122 193 M CB -0.837 31.983 32.600 0.367 0.000 1.365 193 M HN 0.209 nan 8.290 nan 0.000 0.411 194 N N 0.601 119.480 118.700 0.298 0.000 2.025 194 N HA -0.186 4.569 4.740 0.025 0.000 0.194 194 N C 1.520 177.175 175.510 0.242 0.000 1.044 194 N CA 1.800 54.990 53.050 0.234 0.000 0.851 194 N CB -0.123 38.461 38.487 0.162 0.000 1.036 194 N HN 0.460 nan 8.380 nan 0.000 0.422 195 E N -1.130 119.242 120.200 0.286 0.000 2.085 195 E HA -0.233 4.132 4.350 0.025 0.000 0.194 195 E C 1.803 178.616 176.600 0.356 0.000 0.994 195 E CA 1.131 57.724 56.400 0.321 0.000 0.801 195 E CB -0.312 29.605 29.700 0.362 0.000 0.743 195 E HN 0.485 nan 8.360 nan 0.000 0.453 196 Y N 1.628 122.117 120.300 0.314 0.000 2.089 196 Y HA -0.241 4.325 4.550 0.026 0.000 0.282 196 Y C 2.040 177.950 175.900 0.017 0.000 1.139 196 Y CA 1.435 59.561 58.100 0.043 0.000 1.123 196 Y CB -0.197 38.137 38.460 -0.210 0.000 0.980 196 Y HN -0.051 nan 8.280 nan 0.000 0.493 197 I N 0.978 121.500 120.570 -0.080 0.000 2.264 197 I HA -0.287 3.898 4.170 0.025 0.000 0.248 197 I C 2.404 178.455 176.117 -0.110 0.000 1.111 197 I CA 1.958 63.171 61.300 -0.144 0.000 1.382 197 I CB -1.365 36.689 38.000 0.089 0.000 1.060 197 I HN 0.468 nan 8.210 nan 0.000 0.418 198 E N 0.696 120.895 120.200 -0.001 0.000 2.267 198 E HA -0.225 4.140 4.350 0.025 0.000 0.197 198 E C 1.291 177.892 176.600 0.001 0.000 0.998 198 E CA 0.933 57.352 56.400 0.031 0.000 0.830 198 E CB 0.225 29.981 29.700 0.092 0.000 0.751 198 E HN 0.423 nan 8.360 nan 0.000 0.491 199 Q N 0.419 120.183 119.800 -0.060 0.000 2.201 199 Q HA 0.157 4.512 4.340 0.025 0.000 0.217 199 Q C -0.413 175.497 176.000 -0.149 0.000 0.860 199 Q CA 0.095 55.868 55.803 -0.048 0.000 0.984 199 Q CB 0.765 29.528 28.738 0.041 0.000 1.095 199 Q HN 0.062 nan 8.270 nan 0.000 0.477 200 R N 0.422 120.805 120.500 -0.196 0.000 2.803 200 R HA 0.442 4.797 4.340 0.025 0.000 0.276 200 R C -0.026 176.224 176.300 -0.082 0.000 0.978 200 R CA -0.701 55.288 56.100 -0.184 0.000 0.939 200 R CB 1.531 31.649 30.300 -0.304 0.000 1.179 200 R HN -0.031 nan 8.270 nan 0.000 0.472 201 K N 2.365 122.736 120.400 -0.048 0.000 2.355 201 K HA 0.111 4.446 4.320 0.025 0.000 0.270 201 K C -1.320 175.273 176.600 -0.012 0.000 1.003 201 K CA -1.092 55.184 56.287 -0.019 0.000 0.957 201 K CB 0.470 32.966 32.500 -0.006 0.000 0.939 201 K HN 0.323 nan 8.250 nan 0.000 0.482 202 P HA 0.044 nan 4.420 nan 0.000 0.256 202 P C -0.656 176.647 177.300 0.005 0.000 1.335 202 P CA 0.009 63.112 63.100 0.004 0.000 0.808 202 P CB -0.472 31.234 31.700 0.010 0.000 1.305 203 c N 1.106 119.705 118.600 -0.001 0.000 4.114 203 c HA -0.131 4.454 4.570 0.025 0.000 0.300 203 c C 1.079 175.178 174.090 0.016 0.000 1.423 203 c CA 1.009 57.341 56.329 0.005 0.000 2.034 203 c CB -3.089 39.425 42.510 0.006 0.000 1.299 203 c HN 0.534 nan 8.230 nan 0.000 0.727 204 D N -0.528 119.884 120.400 0.020 0.000 2.395 204 D HA 0.187 4.842 4.640 0.025 0.000 0.213 204 D C 0.601 176.925 176.300 0.039 0.000 1.110 204 D CA 0.756 54.773 54.000 0.028 0.000 0.835 204 D CB 0.021 40.838 40.800 0.028 0.000 0.965 204 D HN 0.700 nan 8.370 nan 0.000 0.505 205 T N -1.878 112.702 114.554 0.042 0.000 2.926 205 T HA 0.747 5.112 4.350 0.025 0.000 0.289 205 T C -0.040 174.694 174.700 0.056 0.000 1.054 205 T CA -0.998 61.136 62.100 0.058 0.000 1.015 205 T CB 2.230 71.144 68.868 0.075 0.000 1.167 205 T HN 0.242 nan 8.240 nan 0.000 0.526 206 M N -0.306 119.332 119.600 0.063 0.000 2.534 206 M HA 0.555 5.050 4.480 0.025 0.000 0.280 206 M C -1.438 174.901 176.300 0.065 0.000 1.217 206 M CA -1.064 54.273 55.300 0.061 0.000 0.893 206 M CB 2.299 34.927 32.600 0.047 0.000 1.730 206 M HN 0.711 nan 8.290 nan 0.000 0.483 207 K N 2.617 123.058 120.400 0.069 0.000 2.297 207 K HA 0.587 4.922 4.320 0.025 0.000 0.286 207 K C -1.090 175.534 176.600 0.040 0.000 1.053 207 K CA -0.579 55.745 56.287 0.061 0.000 0.940 207 K CB 0.980 33.524 32.500 0.073 0.000 1.019 207 K HN 0.696 nan 8.250 nan 0.000 0.475 208 V N 1.182 121.112 119.914 0.027 0.000 2.555 208 V HA 0.857 4.992 4.120 0.025 0.000 0.302 208 V C 0.293 176.393 176.094 0.010 0.000 1.038 208 V CA 0.127 62.437 62.300 0.016 0.000 0.887 208 V CB 0.524 32.352 31.823 0.009 0.000 0.991 208 V HN 1.117 nan 8.190 nan 0.000 0.434 209 G N 2.859 111.665 108.800 0.010 0.000 2.725 209 G HA2 0.321 4.296 3.960 0.025 0.000 0.220 209 G HA3 0.321 4.296 3.960 0.025 0.000 0.220 209 G C 0.169 175.074 174.900 0.008 0.000 1.357 209 G CA -0.043 45.063 45.100 0.009 0.000 0.866 209 G HN 1.982 nan 8.290 nan 0.000 0.548 210 G N -0.730 108.076 108.800 0.010 0.000 2.522 210 G HA2 0.554 4.529 3.960 0.025 0.000 0.304 210 G HA3 0.554 4.529 3.960 0.025 0.000 0.304 210 G C -0.013 174.881 174.900 -0.010 0.000 1.210 210 G CA -0.153 44.948 45.100 0.001 0.000 0.960 210 G HN 0.815 nan 8.290 nan 0.000 0.497 211 N N -0.859 117.821 118.700 -0.034 0.000 2.508 211 N HA 0.126 4.881 4.740 0.025 0.000 0.264 211 N C 1.045 176.511 175.510 -0.073 0.000 1.216 211 N CA -0.561 52.443 53.050 -0.077 0.000 0.943 211 N CB 1.520 39.944 38.487 -0.105 0.000 1.113 211 N HN 0.154 nan 8.380 nan 0.000 0.447 212 L N 0.538 121.665 121.223 -0.159 0.000 2.341 212 L HA 0.097 4.452 4.340 0.025 0.000 0.214 212 L C 0.419 177.171 176.870 -0.197 0.000 1.115 212 L CA 1.042 55.784 54.840 -0.164 0.000 0.820 212 L CB -0.527 41.260 42.059 -0.454 0.000 0.944 212 L HN 0.681 nan 8.230 nan 0.000 0.452 213 D N -3.990 116.237 120.400 -0.287 0.000 2.768 213 D HA 0.372 5.027 4.640 0.025 0.000 0.327 213 D C -0.899 175.280 176.300 -0.201 0.000 1.302 213 D CA -0.674 53.194 54.000 -0.221 0.000 0.897 213 D CB 1.024 41.620 40.800 -0.341 0.000 1.420 213 D HN -0.271 nan 8.370 nan 0.000 0.494 214 S N -0.947 114.654 115.700 -0.165 0.000 2.594 214 S HA 0.723 5.208 4.470 0.025 0.000 0.296 214 S C -0.645 173.844 174.600 -0.186 0.000 1.124 214 S CA -0.923 57.176 58.200 -0.168 0.000 1.011 214 S CB 1.395 64.522 63.200 -0.121 0.000 1.016 214 S HN 0.655 nan 8.310 nan 0.000 0.485 215 K N 0.781 121.039 120.400 -0.236 0.000 2.454 215 K HA 0.846 5.181 4.320 0.025 0.000 0.279 215 K C -0.532 175.869 176.600 -0.331 0.000 1.020 215 K CA -1.315 54.819 56.287 -0.254 0.000 0.850 215 K CB 0.848 33.197 32.500 -0.252 0.000 1.529 215 K HN 0.637 nan 8.250 nan 0.000 0.390 216 G N -0.375 108.210 108.800 -0.358 0.000 2.695 216 G HA2 0.577 4.552 3.960 0.025 0.000 0.290 216 G HA3 0.577 4.552 3.960 0.025 0.000 0.290 216 G C -1.972 172.668 174.900 -0.434 0.000 1.410 216 G CA -0.603 44.226 45.100 -0.452 0.000 0.844 216 G HN 0.286 nan 8.290 nan 0.000 0.478 217 Y N -0.409 119.578 120.300 -0.521 0.000 2.361 217 Y HA 0.706 5.270 4.550 0.024 0.000 0.332 217 Y C 0.865 176.419 175.900 -0.577 0.000 1.101 217 Y CA -1.000 56.735 58.100 -0.609 0.000 1.137 217 Y CB 2.059 39.943 38.460 -0.961 0.000 1.207 217 Y HN 0.723 nan 8.280 nan 0.000 0.463 218 G N 2.140 110.966 108.800 0.042 0.000 2.574 218 G HA2 0.622 4.597 3.960 0.025 0.000 0.299 218 G HA3 0.622 4.597 3.960 0.025 0.000 0.299 218 G C -1.365 173.900 174.900 0.608 0.000 1.298 218 G CA -0.936 44.365 45.100 0.335 0.000 0.952 218 G HN 0.551 nan 8.290 nan 0.000 0.477 219 I N 1.443 122.324 120.570 0.519 0.000 2.416 219 I HA 0.407 4.591 4.170 0.025 0.000 0.288 219 I C 0.785 177.003 176.117 0.168 0.000 1.051 219 I CA -0.238 61.245 61.300 0.304 0.000 1.375 219 I CB 1.401 39.507 38.000 0.176 0.000 1.407 219 I HN 0.506 nan 8.210 nan 0.000 0.516 220 A N 5.215 128.037 122.820 0.004 0.000 2.325 220 A HA 0.841 5.176 4.320 0.025 0.000 0.333 220 A C -0.094 177.357 177.584 -0.222 0.000 1.155 220 A CA -0.381 51.490 52.037 -0.277 0.000 0.814 220 A CB 1.074 19.733 19.000 -0.569 0.000 1.206 220 A HN 0.722 nan 8.150 nan 0.000 0.482 221 T N -0.247 114.152 114.554 -0.257 0.000 2.896 221 T HA 0.736 5.101 4.350 0.025 0.000 0.297 221 T C -3.186 171.375 174.700 -0.231 0.000 1.108 221 T CA -2.029 59.951 62.100 -0.199 0.000 1.004 221 T CB 1.475 70.261 68.868 -0.136 0.000 1.159 221 T HN 0.315 nan 8.240 nan 0.000 0.499 222 P HA 0.206 nan 4.420 nan 0.000 0.269 222 P C -0.289 176.910 177.300 -0.169 0.000 1.215 222 P CA -0.548 62.434 63.100 -0.197 0.000 0.780 222 P CB 0.364 31.970 31.700 -0.157 0.000 0.898 223 K N 1.965 122.263 120.400 -0.170 0.000 2.504 223 K HA 0.053 4.388 4.320 0.025 0.000 0.278 223 K C 1.609 178.153 176.600 -0.092 0.000 1.025 223 K CA 1.563 57.774 56.287 -0.128 0.000 1.093 223 K CB -1.046 31.383 32.500 -0.117 0.000 0.873 223 K HN 0.853 nan 8.250 nan 0.000 0.483 224 G N 2.089 110.845 108.800 -0.074 0.000 2.189 224 G HA2 -0.327 3.648 3.960 0.025 0.000 0.267 224 G HA3 -0.327 3.648 3.960 0.025 0.000 0.267 224 G C 0.374 175.242 174.900 -0.053 0.000 0.975 224 G CA 0.829 45.897 45.100 -0.054 0.000 0.644 224 G HN 0.713 nan 8.290 nan 0.000 0.537 225 S N 0.130 115.788 115.700 -0.069 0.000 2.554 225 S HA 0.303 4.788 4.470 0.025 0.000 0.290 225 S C 2.002 176.572 174.600 -0.050 0.000 1.309 225 S CA 1.099 59.258 58.200 -0.069 0.000 1.047 225 S CB 0.904 64.049 63.200 -0.092 0.000 0.828 225 S HN 1.700 nan 8.310 nan 0.000 0.509 226 S N 4.003 119.674 115.700 -0.047 0.000 2.474 226 S HA -0.013 4.472 4.470 0.025 0.000 0.235 226 S C 1.509 176.096 174.600 -0.022 0.000 0.997 226 S CA 0.979 59.161 58.200 -0.030 0.000 0.949 226 S CB -0.442 62.741 63.200 -0.029 0.000 0.766 226 S HN 0.732 nan 8.310 nan 0.000 0.517 227 L N 0.448 121.646 121.223 -0.042 0.000 2.354 227 L HA 0.276 4.631 4.340 0.025 0.000 0.212 227 L C 2.811 179.681 176.870 0.000 0.000 1.091 227 L CA 0.462 55.288 54.840 -0.023 0.000 0.828 227 L CB -0.910 41.095 42.059 -0.089 0.000 0.973 227 L HN 0.481 nan 8.230 nan 0.000 0.461 228 G N 0.920 109.708 108.800 -0.020 0.000 2.649 228 G HA2 -0.452 3.523 3.960 0.025 0.000 0.220 228 G HA3 -0.452 3.523 3.960 0.025 0.000 0.220 228 G C 1.288 176.199 174.900 0.018 0.000 1.189 228 G CA 1.675 46.771 45.100 -0.008 0.000 0.777 228 G HN 0.378 nan 8.290 nan 0.000 0.602 229 N N 1.011 119.722 118.700 0.018 0.000 2.043 229 N HA -0.020 4.735 4.740 0.025 0.000 0.193 229 N C 2.463 177.997 175.510 0.040 0.000 1.037 229 N CA 2.166 55.232 53.050 0.027 0.000 0.851 229 N CB -0.532 37.968 38.487 0.022 0.000 1.027 229 N HN 0.319 nan 8.380 nan 0.000 0.422 230 A N -0.099 122.752 122.820 0.051 0.000 1.902 230 A HA -0.081 4.254 4.320 0.025 0.000 0.217 230 A C 2.457 180.085 177.584 0.074 0.000 1.181 230 A CA 1.673 53.751 52.037 0.068 0.000 0.623 230 A CB -0.955 18.102 19.000 0.094 0.000 0.818 230 A HN 0.196 nan 8.150 nan 0.000 0.443 231 V N 0.837 120.802 119.914 0.084 0.000 2.287 231 V HA -0.289 3.846 4.120 0.025 0.000 0.248 231 V C 2.463 178.594 176.094 0.062 0.000 1.053 231 V CA 2.410 64.760 62.300 0.083 0.000 1.027 231 V CB -1.132 30.742 31.823 0.085 0.000 0.646 231 V HN 0.768 nan 8.190 nan 0.000 0.447 232 N N 0.287 119.023 118.700 0.060 0.000 2.069 232 N HA -0.161 4.594 4.740 0.025 0.000 0.191 232 N C 1.655 177.193 175.510 0.047 0.000 1.031 232 N CA 1.712 54.800 53.050 0.062 0.000 0.852 232 N CB -0.314 38.206 38.487 0.055 0.000 1.018 232 N HN 0.456 nan 8.380 nan 0.000 0.423 233 L N -0.495 120.751 121.223 0.038 0.000 2.141 233 L HA -0.032 4.323 4.340 0.025 0.000 0.209 233 L C 2.386 179.261 176.870 0.009 0.000 1.094 233 L CA 1.024 55.880 54.840 0.027 0.000 0.763 233 L CB -0.600 41.478 42.059 0.032 0.000 0.908 233 L HN 0.248 nan 8.230 nan 0.000 0.437 234 A N -0.179 122.642 122.820 0.002 0.000 1.898 234 A HA -0.114 4.221 4.320 0.025 0.000 0.216 234 A C 2.349 179.882 177.584 -0.086 0.000 1.181 234 A CA 1.422 53.420 52.037 -0.064 0.000 0.620 234 A CB -0.679 18.291 19.000 -0.050 0.000 0.819 234 A HN 0.162 nan 8.150 nan 0.000 0.442 235 V N 0.399 120.304 119.914 -0.015 0.000 2.255 235 V HA -0.291 3.844 4.120 0.025 0.000 0.247 235 V C 2.597 178.704 176.094 0.021 0.000 1.051 235 V CA 2.088 64.403 62.300 0.024 0.000 1.018 235 V CB -0.869 31.019 31.823 0.109 0.000 0.641 235 V HN 0.582 nan 8.190 nan 0.000 0.445 236 L N -0.190 121.047 121.223 0.024 0.000 2.013 236 L HA -0.278 4.077 4.340 0.025 0.000 0.212 236 L C 2.606 179.473 176.870 -0.004 0.000 1.073 236 L CA 2.331 57.182 54.840 0.019 0.000 0.753 236 L CB -0.737 41.334 42.059 0.020 0.000 0.890 236 L HN 0.345 nan 8.230 nan 0.000 0.432 237 K N 0.668 121.050 120.400 -0.030 0.000 2.032 237 K HA -0.192 4.143 4.320 0.025 0.000 0.209 237 K C 2.146 178.701 176.600 -0.074 0.000 1.048 237 K CA 1.388 57.645 56.287 -0.050 0.000 0.927 237 K CB -0.126 32.328 32.500 -0.077 0.000 0.712 237 K HN 0.211 nan 8.250 nan 0.000 0.441 238 L N 0.913 122.065 121.223 -0.118 0.000 2.083 238 L HA -0.192 4.163 4.340 0.025 0.000 0.209 238 L C 2.409 179.264 176.870 -0.024 0.000 1.083 238 L CA 1.191 55.967 54.840 -0.107 0.000 0.752 238 L CB -0.619 41.356 42.059 -0.140 0.000 0.899 238 L HN 0.352 nan 8.230 nan 0.000 0.433 239 N N 0.513 119.218 118.700 0.009 0.000 2.106 239 N HA -0.198 4.557 4.740 0.025 0.000 0.188 239 N C 1.735 177.259 175.510 0.024 0.000 1.029 239 N CA 1.469 54.543 53.050 0.039 0.000 0.848 239 N CB 0.043 38.562 38.487 0.054 0.000 1.007 239 N HN 0.280 nan 8.380 nan 0.000 0.423 240 E N -0.372 119.836 120.200 0.013 0.000 2.204 240 E HA -0.128 4.237 4.350 0.025 0.000 0.194 240 E C 1.612 178.219 176.600 0.012 0.000 0.989 240 E CA 0.724 57.131 56.400 0.012 0.000 0.824 240 E CB -0.013 29.692 29.700 0.009 0.000 0.756 240 E HN 0.568 nan 8.360 nan 0.000 0.477 241 Q N -0.947 118.858 119.800 0.007 0.000 2.432 241 Q HA 0.054 4.409 4.340 0.025 0.000 0.205 241 Q C 1.085 177.096 176.000 0.018 0.000 0.945 241 Q CA 0.497 56.308 55.803 0.012 0.000 0.924 241 Q CB 0.785 29.529 28.738 0.009 0.000 1.016 241 Q HN 0.387 nan 8.270 nan 0.000 0.503 242 G N 0.825 109.638 108.800 0.022 0.000 2.157 242 G HA2 -0.266 3.709 3.960 0.025 0.000 0.248 242 G HA3 -0.266 3.709 3.960 0.025 0.000 0.248 242 G C 0.548 175.471 174.900 0.039 0.000 0.979 242 G CA 0.266 45.386 45.100 0.033 0.000 0.650 242 G HN 0.371 nan 8.290 nan 0.000 0.529 243 L N 0.392 121.629 121.223 0.024 0.000 2.056 243 L HA 0.121 4.476 4.340 0.025 0.000 0.207 243 L C 2.755 179.647 176.870 0.036 0.000 1.078 243 L CA 2.372 57.222 54.840 0.018 0.000 0.749 243 L CB -0.689 41.361 42.059 -0.015 0.000 0.901 243 L HN 0.477 nan 8.230 nan 0.000 0.433 244 L N -0.376 120.883 121.223 0.059 0.000 2.046 244 L HA -0.232 4.123 4.340 0.025 0.000 0.208 244 L C 2.341 179.329 176.870 0.196 0.000 1.077 244 L CA 1.341 56.264 54.840 0.139 0.000 0.747 244 L CB -0.766 41.406 42.059 0.189 0.000 0.896 244 L HN 0.261 nan 8.230 nan 0.000 0.432 245 D N 0.152 120.631 120.400 0.133 0.000 2.144 245 D HA -0.180 4.475 4.640 0.025 0.000 0.200 245 D C 2.108 178.494 176.300 0.143 0.000 0.978 245 D CA 1.064 55.140 54.000 0.126 0.000 0.833 245 D CB 0.041 40.889 40.800 0.081 0.000 0.961 245 D HN 0.248 nan 8.370 nan 0.000 0.470 246 K N 0.754 121.222 120.400 0.113 0.000 2.032 246 K HA -0.104 4.231 4.320 0.025 0.000 0.209 246 K C 2.319 179.006 176.600 0.144 0.000 1.048 246 K CA 0.789 57.136 56.287 0.101 0.000 0.927 246 K CB -0.137 32.400 32.500 0.061 0.000 0.712 246 K HN 0.073 nan 8.250 nan 0.000 0.441 247 L N 0.737 122.063 121.223 0.172 0.000 2.083 247 L HA -0.201 4.154 4.340 0.025 0.000 0.209 247 L C 2.620 179.833 176.870 0.571 0.000 1.083 247 L CA 1.454 56.462 54.840 0.279 0.000 0.752 247 L CB -0.458 41.618 42.059 0.028 0.000 0.899 247 L HN 0.244 nan 8.230 nan 0.000 0.433 248 K N 0.443 121.167 120.400 0.540 0.000 2.057 248 K HA -0.147 4.188 4.320 0.025 0.000 0.207 248 K C 1.915 178.780 176.600 0.442 0.000 1.049 248 K CA 1.367 57.930 56.287 0.461 0.000 0.931 248 K CB 0.003 32.566 32.500 0.105 0.000 0.714 248 K HN 0.226 nan 8.250 nan 0.000 0.440 249 N N 0.919 119.813 118.700 0.324 0.000 2.188 249 N HA -0.166 4.589 4.740 0.025 0.000 0.184 249 N C 1.536 177.188 175.510 0.238 0.000 1.018 249 N CA 1.115 54.357 53.050 0.321 0.000 0.858 249 N CB -0.156 38.461 38.487 0.217 0.000 0.989 249 N HN 0.323 nan 8.380 nan 0.000 0.426 250 K N 0.289 120.771 120.400 0.138 0.000 1.991 250 K HA -0.151 4.184 4.320 0.025 0.000 0.212 250 K C 1.522 178.006 176.600 -0.194 0.000 1.049 250 K CA 1.433 57.653 56.287 -0.112 0.000 0.932 250 K CB -0.202 32.124 32.500 -0.289 0.000 0.717 250 K HN 0.168 nan 8.250 nan 0.000 0.441 251 W N -0.965 120.479 121.300 0.240 0.000 2.905 251 W HA 0.032 4.695 4.660 0.005 0.000 0.251 251 W C 1.821 178.307 176.519 -0.055 0.000 1.305 251 W CA -0.614 56.780 57.345 0.081 0.000 1.465 251 W CB 0.142 29.607 29.460 0.008 0.000 1.122 251 W HN 0.260 nan 8.180 nan 0.000 0.659 252 W N -2.436 118.884 121.300 0.033 0.000 3.008 252 W HA 0.010 4.681 4.660 0.019 0.000 0.259 252 W C 1.179 177.467 176.519 -0.384 0.000 1.045 252 W CA 0.672 57.851 57.345 -0.277 0.000 1.814 252 W CB -0.648 28.303 29.460 -0.849 0.000 1.089 252 W HN -0.148 nan 8.180 nan 0.000 0.606 253 Y N 0.083 120.604 120.300 0.367 0.000 2.462 253 Y HA 0.075 4.640 4.550 0.025 0.000 0.253 253 Y C 1.694 177.662 175.900 0.113 0.000 1.095 253 Y CA 0.055 58.277 58.100 0.203 0.000 1.283 253 Y CB -0.734 37.833 38.460 0.177 0.000 1.138 253 Y HN -0.219 nan 8.280 nan 0.000 0.522 254 D N 0.588 121.103 120.400 0.193 0.000 2.219 254 D HA -0.087 4.568 4.640 0.025 0.000 0.205 254 D C 1.384 177.712 176.300 0.048 0.000 0.970 254 D CA 1.305 55.359 54.000 0.090 0.000 0.851 254 D CB 0.098 40.910 40.800 0.019 0.000 0.943 254 D HN 0.167 nan 8.370 nan 0.000 0.488 255 K N -0.207 120.218 120.400 0.041 0.000 2.374 255 K HA 0.258 4.593 4.320 0.025 0.000 0.202 255 K C 0.637 177.260 176.600 0.039 0.000 1.040 255 K CA -0.165 56.137 56.287 0.026 0.000 1.085 255 K CB 1.153 33.655 32.500 0.003 0.000 0.873 255 K HN -0.009 nan 8.250 nan 0.000 0.539 256 G N 1.501 110.338 108.800 0.062 0.000 2.669 256 G HA2 -0.188 3.787 3.960 0.025 0.000 0.227 256 G HA3 -0.188 3.787 3.960 0.025 0.000 0.227 256 G C -0.009 174.907 174.900 0.027 0.000 1.210 256 G CA 0.067 45.193 45.100 0.043 0.000 0.855 256 G HN 0.445 nan 8.290 nan 0.000 0.551 257 E N 0.032 120.233 120.200 0.001 0.000 2.603 257 E HA 0.200 4.565 4.350 0.025 0.000 0.211 257 E C 0.150 176.754 176.600 0.006 0.000 0.995 257 E CA -0.381 56.020 56.400 0.002 0.000 0.990 257 E CB 0.343 30.036 29.700 -0.010 0.000 1.036 257 E HN 0.359 nan 8.360 nan 0.000 0.475 258 c N 0.000 118.610 118.600 0.016 0.000 2.653 258 c HA 0.000 4.585 4.570 0.025 0.000 0.325 258 c CA 0.000 56.340 56.329 0.019 0.000 1.963 258 c CB 0.000 42.520 42.510 0.018 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568