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 1urp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTDSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q 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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 2 D N 1.402 121.808 120.400 0.011 0.000 2.339 2 D HA 0.284 4.924 4.640 -0.000 0.000 0.245 2 D C -0.540 175.888 176.300 0.214 0.000 1.115 2 D CA 0.359 54.429 54.000 0.118 0.000 0.917 2 D CB 1.423 42.330 40.800 0.178 0.000 1.192 2 D HN 0.333 nan 8.370 nan 0.000 0.428 3 T N 1.541 116.196 114.554 0.169 0.000 2.807 3 T HA 0.543 4.893 4.350 -0.000 0.000 0.279 3 T C 0.142 174.881 174.700 0.065 0.000 0.993 3 T CA -0.514 61.660 62.100 0.124 0.000 0.970 3 T CB 0.687 69.594 68.868 0.066 0.000 0.950 3 T HN 0.139 nan 8.240 nan 0.000 0.441 4 I N 2.519 123.093 120.570 0.007 0.000 2.377 4 I HA 0.645 4.815 4.170 -0.000 0.000 0.293 4 I C 0.219 176.311 176.117 -0.041 0.000 0.987 4 I CA -0.940 60.304 61.300 -0.092 0.000 1.185 4 I CB 1.537 39.389 38.000 -0.246 0.000 1.341 4 I HN 0.654 nan 8.210 nan 0.000 0.455 5 A N 6.600 129.398 122.820 -0.035 0.000 2.324 5 A HA 0.796 5.116 4.320 -0.000 0.000 0.330 5 A C -1.168 176.405 177.584 -0.018 0.000 1.165 5 A CA -0.469 51.558 52.037 -0.016 0.000 0.813 5 A CB 1.372 20.368 19.000 -0.007 0.000 1.197 5 A HN 0.592 nan 8.150 nan 0.000 0.484 6 L N 3.104 124.323 121.223 -0.007 0.000 2.372 6 L HA 0.603 4.942 4.340 -0.000 0.000 0.273 6 L C -1.216 175.657 176.870 0.005 0.000 0.989 6 L CA -0.231 54.609 54.840 0.000 0.000 0.841 6 L CB 1.739 43.800 42.059 0.004 0.000 1.225 6 L HN 0.353 nan 8.230 nan 0.000 0.414 7 V N 6.173 126.091 119.914 0.006 0.000 2.334 7 V HA 0.395 4.514 4.120 -0.000 0.000 0.267 7 V C 0.016 176.109 176.094 -0.002 0.000 1.040 7 V CA -0.489 61.810 62.300 -0.001 0.000 0.866 7 V CB 1.323 33.144 31.823 -0.004 0.000 1.019 7 V HN 0.593 nan 8.190 nan 0.000 0.468 8 V N 5.503 125.412 119.914 -0.009 0.000 2.472 8 V HA 0.309 4.429 4.120 -0.000 0.000 0.290 8 V C 1.528 177.558 176.094 -0.106 0.000 1.037 8 V CA 0.705 62.991 62.300 -0.023 0.000 0.908 8 V CB 2.289 34.129 31.823 0.028 0.000 0.985 8 V HN 1.035 nan 8.190 nan 0.000 0.454 9 S N 4.414 119.977 115.700 -0.230 0.000 2.365 9 S HA -0.103 4.366 4.470 -0.000 0.000 0.225 9 S C 0.882 175.310 174.600 -0.287 0.000 1.039 9 S CA 1.604 59.612 58.200 -0.319 0.000 1.033 9 S CB -0.262 62.621 63.200 -0.529 0.000 0.887 9 S HN 1.148 nan 8.310 nan 0.000 0.447 10 T N -1.242 113.117 114.554 -0.325 0.000 2.830 10 T HA 0.544 4.893 4.350 -0.000 0.000 0.322 10 T C -0.987 173.708 174.700 -0.008 0.000 1.501 10 T CA -0.771 61.243 62.100 -0.142 0.000 1.036 10 T CB 1.219 70.012 68.868 -0.125 0.000 1.379 10 T HN 0.193 nan 8.240 nan 0.000 0.493 11 L N 3.299 124.543 121.223 0.035 0.000 3.066 11 L HA 0.434 4.774 4.340 -0.000 0.000 0.265 11 L C 1.346 178.267 176.870 0.084 0.000 1.232 11 L CA 0.015 54.905 54.840 0.083 0.000 1.031 11 L CB -0.036 42.055 42.059 0.054 0.000 1.379 11 L HN 0.600 nan 8.230 nan 0.000 0.563 12 N N -0.023 118.728 118.700 0.085 0.000 2.280 12 N HA -0.002 4.738 4.740 -0.000 0.000 0.192 12 N C 0.242 175.816 175.510 0.107 0.000 1.109 12 N CA -0.055 53.041 53.050 0.075 0.000 0.855 12 N CB 0.439 38.955 38.487 0.049 0.000 0.974 12 N HN 0.158 nan 8.380 nan 0.000 0.482 13 N N -0.162 118.646 118.700 0.180 0.000 2.258 13 N HA 0.277 5.017 4.740 -0.000 0.000 0.299 13 N C -2.281 173.347 175.510 0.197 0.000 1.047 13 N CA -2.247 50.928 53.050 0.209 0.000 0.814 13 N CB 1.907 40.593 38.487 0.331 0.000 1.413 13 N HN -0.248 nan 8.380 nan 0.000 0.478 14 P HA -0.063 nan 4.420 nan 0.000 0.216 14 P C 1.248 178.582 177.300 0.056 0.000 1.150 14 P CA 0.872 64.018 63.100 0.076 0.000 0.837 14 P CB -0.011 31.717 31.700 0.047 0.000 0.786 15 F N -0.127 119.745 119.950 -0.130 0.000 2.095 15 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 15 F C 1.811 177.391 175.800 -0.366 0.000 1.104 15 F CA 1.667 59.478 58.000 -0.314 0.000 1.232 15 F CB -0.851 37.834 39.000 -0.525 0.000 0.987 15 F HN -0.227 nan 8.300 nan 0.000 0.475 16 F N -0.811 119.316 119.950 0.294 0.000 2.456 16 F HA -0.022 4.504 4.527 -0.000 0.000 0.298 16 F C 2.182 178.007 175.800 0.041 0.000 1.104 16 F CA 0.644 58.745 58.000 0.169 0.000 1.435 16 F CB -1.011 38.099 39.000 0.183 0.000 1.078 16 F HN -0.197 nan 8.300 nan 0.000 0.546 17 V N -1.174 118.830 119.914 0.150 0.000 2.379 17 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 17 V C 2.274 178.368 176.094 -0.000 0.000 1.044 17 V CA 1.966 64.309 62.300 0.072 0.000 1.036 17 V CB -0.701 31.157 31.823 0.058 0.000 0.664 17 V HN 0.261 nan 8.190 nan 0.000 0.453 18 S N 0.061 115.719 115.700 -0.070 0.000 2.368 18 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 18 S C 1.918 176.430 174.600 -0.147 0.000 1.030 18 S CA 1.739 59.860 58.200 -0.132 0.000 0.999 18 S CB -0.413 62.656 63.200 -0.218 0.000 0.844 18 S HN 0.517 nan 8.310 nan 0.000 0.459 19 L N 1.792 122.908 121.223 -0.179 0.000 2.012 19 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 19 L C 2.439 179.294 176.870 -0.025 0.000 1.073 19 L CA 1.823 56.593 54.840 -0.117 0.000 0.748 19 L CB -0.332 41.711 42.059 -0.028 0.000 0.891 19 L HN 0.250 nan 8.230 nan 0.000 0.431 20 K N -0.503 119.909 120.400 0.021 0.000 2.026 20 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 20 K C 1.691 178.289 176.600 -0.003 0.000 1.048 20 K CA 2.021 58.322 56.287 0.023 0.000 0.929 20 K CB -0.214 32.311 32.500 0.041 0.000 0.713 20 K HN 0.354 nan 8.250 nan 0.000 0.439 21 D N 0.094 120.485 120.400 -0.016 0.000 2.104 21 D HA -0.131 4.508 4.640 -0.000 0.000 0.194 21 D C 1.909 178.190 176.300 -0.031 0.000 0.994 21 D CA 1.566 55.553 54.000 -0.022 0.000 0.830 21 D CB -0.650 40.133 40.800 -0.029 0.000 0.959 21 D HN 0.520 nan 8.370 nan 0.000 0.452 22 G N 0.675 109.446 108.800 -0.049 0.000 2.442 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 22 G C 1.704 176.581 174.900 -0.038 0.000 1.141 22 G CA 1.287 46.356 45.100 -0.053 0.000 0.763 22 G HN 0.412 nan 8.290 nan 0.000 0.554 23 A N 0.099 122.900 122.820 -0.032 0.000 1.898 23 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 23 A C 2.298 179.874 177.584 -0.013 0.000 1.181 23 A CA 2.168 54.190 52.037 -0.025 0.000 0.620 23 A CB -0.417 18.573 19.000 -0.017 0.000 0.819 23 A HN 0.411 nan 8.150 nan 0.000 0.442 24 Q N 0.220 120.016 119.800 -0.007 0.000 2.050 24 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 24 Q C 2.112 178.115 176.000 0.006 0.000 0.980 24 Q CA 2.269 58.074 55.803 0.004 0.000 0.840 24 Q CB -0.275 28.465 28.738 0.004 0.000 0.898 24 Q HN 0.607 nan 8.270 nan 0.000 0.424 25 K N -0.145 120.253 120.400 -0.004 0.000 2.026 25 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 25 K C 1.984 178.586 176.600 0.003 0.000 1.048 25 K CA 1.705 57.990 56.287 -0.003 0.000 0.929 25 K CB -0.102 32.391 32.500 -0.013 0.000 0.713 25 K HN 0.205 nan 8.250 nan 0.000 0.439 26 E N 0.435 120.634 120.200 -0.002 0.000 2.077 26 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 26 E C 1.628 178.251 176.600 0.039 0.000 0.989 26 E CA 1.466 57.869 56.400 0.005 0.000 0.800 26 E CB -0.186 29.505 29.700 -0.016 0.000 0.746 26 E HN 0.371 nan 8.360 nan 0.000 0.452 27 A N 0.848 123.694 122.820 0.044 0.000 1.877 27 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 27 A C 1.927 179.584 177.584 0.121 0.000 1.186 27 A CA 1.899 54.000 52.037 0.106 0.000 0.620 27 A CB -0.777 18.265 19.000 0.070 0.000 0.822 27 A HN 0.290 nan 8.150 nan 0.000 0.443 28 D N -0.471 119.967 120.400 0.063 0.000 2.104 28 D HA -0.174 4.465 4.640 -0.000 0.000 0.194 28 D C 1.895 178.213 176.300 0.030 0.000 0.994 28 D CA 1.776 55.800 54.000 0.040 0.000 0.830 28 D CB -0.280 40.532 40.800 0.021 0.000 0.959 28 D HN 0.569 nan 8.370 nan 0.000 0.452 29 K N 0.357 120.775 120.400 0.029 0.000 2.103 29 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 29 K C 1.908 178.522 176.600 0.023 0.000 1.048 29 K CA 0.840 57.138 56.287 0.019 0.000 0.930 29 K CB -0.090 32.419 32.500 0.014 0.000 0.716 29 K HN 0.109 nan 8.250 nan 0.000 0.444 30 L N -0.724 120.538 121.223 0.064 0.000 2.592 30 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 30 L C 0.854 177.696 176.870 -0.046 0.000 1.127 30 L CA 0.343 55.227 54.840 0.074 0.000 0.884 30 L CB 0.256 42.448 42.059 0.221 0.000 1.065 30 L HN 0.590 nan 8.230 nan 0.000 0.457 31 G N -0.814 107.958 108.800 -0.046 0.000 2.142 31 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.225 31 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.225 31 G C -0.272 174.489 174.900 -0.231 0.000 1.015 31 G CA -0.415 44.595 45.100 -0.150 0.000 0.716 31 G HN 0.242 nan 8.290 nan 0.000 0.508 32 Y N -0.202 120.093 120.300 -0.008 0.000 2.496 32 Y HA 0.595 5.145 4.550 -0.000 0.000 0.331 32 Y C 0.647 176.544 175.900 -0.005 0.000 1.140 32 Y CA -1.180 56.916 58.100 -0.006 0.000 1.166 32 Y CB 1.158 39.615 38.460 -0.006 0.000 1.249 32 Y HN 0.042 nan 8.280 nan 0.000 0.479 33 N N 2.126 120.942 118.700 0.192 0.000 2.426 33 N HA 0.206 4.946 4.740 -0.000 0.000 0.257 33 N C -1.671 173.894 175.510 0.091 0.000 1.002 33 N CA -0.352 52.761 53.050 0.104 0.000 0.942 33 N CB 1.099 39.629 38.487 0.072 0.000 1.112 33 N HN 0.468 nan 8.380 nan 0.000 0.499 34 L N 4.739 125.998 121.223 0.060 0.000 2.257 34 L HA 0.350 4.689 4.340 -0.000 0.000 0.290 34 L C -0.713 176.170 176.870 0.022 0.000 1.044 34 L CA -0.484 54.374 54.840 0.031 0.000 0.810 34 L CB 1.175 43.246 42.059 0.020 0.000 1.193 34 L HN 0.144 nan 8.230 nan 0.000 0.425 35 V N 6.339 126.262 119.914 0.015 0.000 2.406 35 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 35 V C -0.175 175.924 176.094 0.008 0.000 1.043 35 V CA -0.486 61.821 62.300 0.012 0.000 0.915 35 V CB 1.504 33.334 31.823 0.012 0.000 0.988 35 V HN 0.506 nan 8.190 nan 0.000 0.466 36 V N 7.224 127.144 119.914 0.009 0.000 2.384 36 V HA 0.491 4.611 4.120 -0.000 0.000 0.287 36 V C -0.189 175.909 176.094 0.007 0.000 1.020 36 V CA -0.477 61.829 62.300 0.009 0.000 0.850 36 V CB 1.608 33.439 31.823 0.013 0.000 0.987 36 V HN 0.609 nan 8.190 nan 0.000 0.436 37 L N 3.742 124.968 121.223 0.004 0.000 2.333 37 L HA 0.568 4.907 4.340 -0.000 0.000 0.280 37 L C -0.666 176.201 176.870 -0.005 0.000 1.004 37 L CA -0.561 54.279 54.840 -0.000 0.000 0.820 37 L CB 2.117 44.175 42.059 -0.002 0.000 1.247 37 L HN 0.556 nan 8.230 nan 0.000 0.416 38 D N 0.956 121.352 120.400 -0.007 0.000 2.249 38 D HA 0.190 4.829 4.640 -0.000 0.000 0.246 38 D C 0.516 176.801 176.300 -0.025 0.000 1.114 38 D CA -0.041 53.950 54.000 -0.015 0.000 0.854 38 D CB 1.837 42.633 40.800 -0.007 0.000 1.132 38 D HN 0.344 nan 8.370 nan 0.000 0.461 39 S N 2.172 117.846 115.700 -0.043 0.000 2.528 39 S HA -0.039 4.431 4.470 -0.000 0.000 0.219 39 S C 0.483 175.055 174.600 -0.047 0.000 0.985 39 S CA -0.011 58.161 58.200 -0.046 0.000 0.914 39 S CB -0.126 63.038 63.200 -0.061 0.000 0.776 39 S HN 0.665 nan 8.310 nan 0.000 0.526 40 Q N 1.055 120.825 119.800 -0.050 0.000 2.481 40 Q HA -0.207 4.133 4.340 -0.000 0.000 0.272 40 Q C -0.456 175.513 176.000 -0.051 0.000 1.157 40 Q CA 0.302 56.080 55.803 -0.041 0.000 0.935 40 Q CB -1.739 26.985 28.738 -0.024 0.000 1.338 40 Q HN 0.382 nan 8.270 nan 0.000 0.494 41 N N -0.001 118.650 118.700 -0.080 0.000 2.708 41 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 41 N C -1.099 174.377 175.510 -0.057 0.000 1.097 41 N CA 1.508 54.506 53.050 -0.085 0.000 0.710 41 N CB -0.714 37.729 38.487 -0.073 0.000 1.032 41 N HN 0.605 nan 8.380 nan 0.000 0.551 42 N N -0.190 118.481 118.700 -0.049 0.000 2.491 42 N HA 0.395 5.135 4.740 -0.000 0.000 0.274 42 N C -2.004 173.487 175.510 -0.032 0.000 1.023 42 N CA -1.909 51.121 53.050 -0.034 0.000 0.902 42 N CB 1.674 40.145 38.487 -0.026 0.000 1.267 42 N HN -0.223 nan 8.380 nan 0.000 0.503 43 P HA -0.119 nan 4.420 nan 0.000 0.216 43 P C 0.880 178.168 177.300 -0.019 0.000 1.150 43 P CA 1.537 64.622 63.100 -0.024 0.000 0.843 43 P CB 0.277 31.965 31.700 -0.020 0.000 0.787 44 A N -0.195 122.616 122.820 -0.016 0.000 1.877 44 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 44 A C 2.298 179.874 177.584 -0.013 0.000 1.186 44 A CA 2.270 54.300 52.037 -0.013 0.000 0.620 44 A CB -1.166 17.827 19.000 -0.011 0.000 0.822 44 A HN 0.082 nan 8.150 nan 0.000 0.443 45 K N 0.332 120.722 120.400 -0.016 0.000 2.097 45 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 45 K C 1.946 178.536 176.600 -0.017 0.000 1.049 45 K CA 1.886 58.163 56.287 -0.016 0.000 0.933 45 K CB -0.283 32.206 32.500 -0.018 0.000 0.717 45 K HN 0.620 nan 8.250 nan 0.000 0.442 46 E N -0.148 120.038 120.200 -0.022 0.000 2.058 46 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 46 E C 1.905 178.496 176.600 -0.014 0.000 0.997 46 E CA 1.310 57.697 56.400 -0.022 0.000 0.801 46 E CB -0.187 29.496 29.700 -0.028 0.000 0.746 46 E HN 0.279 nan 8.360 nan 0.000 0.450 47 L N 0.892 122.107 121.223 -0.012 0.000 2.046 47 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 47 L C 2.307 179.173 176.870 -0.007 0.000 1.077 47 L CA 2.255 57.090 54.840 -0.008 0.000 0.747 47 L CB -0.722 41.332 42.059 -0.008 0.000 0.896 47 L HN 0.215 nan 8.230 nan 0.000 0.432 48 A N -0.667 122.149 122.820 -0.007 0.000 1.898 48 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 48 A C 2.078 179.659 177.584 -0.005 0.000 1.181 48 A CA 1.726 53.760 52.037 -0.005 0.000 0.620 48 A CB -0.752 18.244 19.000 -0.006 0.000 0.819 48 A HN 0.581 nan 8.150 nan 0.000 0.442 49 N N 0.275 118.971 118.700 -0.007 0.000 2.069 49 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 49 N C 1.676 177.184 175.510 -0.003 0.000 1.031 49 N CA 1.695 54.742 53.050 -0.005 0.000 0.852 49 N CB -0.663 37.819 38.487 -0.008 0.000 1.018 49 N HN 0.255 nan 8.380 nan 0.000 0.423 50 V N 1.427 121.339 119.914 -0.003 0.000 2.407 50 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 50 V C 2.299 178.393 176.094 0.000 0.000 1.055 50 V CA 1.480 63.780 62.300 -0.001 0.000 1.049 50 V CB -0.547 31.276 31.823 -0.001 0.000 0.662 50 V HN 0.333 nan 8.190 nan 0.000 0.455 51 Q N -0.607 119.192 119.800 -0.001 0.000 2.084 51 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 51 Q C 2.171 178.172 176.000 0.001 0.000 0.978 51 Q CA 1.750 57.553 55.803 0.000 0.000 0.844 51 Q CB -0.256 28.482 28.738 -0.000 0.000 0.898 51 Q HN 0.560 nan 8.270 nan 0.000 0.426 52 D N 0.645 121.045 120.400 0.001 0.000 2.104 52 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 52 D C 1.832 178.134 176.300 0.003 0.000 0.994 52 D CA 1.030 55.031 54.000 0.002 0.000 0.830 52 D CB -0.110 40.691 40.800 0.001 0.000 0.959 52 D HN 0.160 nan 8.370 nan 0.000 0.452 53 L N 0.350 121.575 121.223 0.003 0.000 2.083 53 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 53 L C 2.653 179.526 176.870 0.005 0.000 1.083 53 L CA 1.622 56.464 54.840 0.004 0.000 0.752 53 L CB -0.795 41.266 42.059 0.003 0.000 0.899 53 L HN 0.202 nan 8.230 nan 0.000 0.433 54 T N -2.157 112.399 114.554 0.004 0.000 2.708 54 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 54 T C 1.719 176.423 174.700 0.006 0.000 1.037 54 T CA 1.463 63.566 62.100 0.005 0.000 1.146 54 T CB -1.065 67.806 68.868 0.004 0.000 0.865 54 T HN 0.271 nan 8.240 nan 0.000 0.435 55 V N -0.289 119.628 119.914 0.005 0.000 3.141 55 V HA 0.201 4.321 4.120 -0.000 0.000 0.265 55 V C 2.015 178.113 176.094 0.006 0.000 1.126 55 V CA 0.818 63.121 62.300 0.005 0.000 1.141 55 V CB -1.103 30.722 31.823 0.004 0.000 0.743 55 V HN 0.391 nan 8.190 nan 0.000 0.492 56 R N 1.267 121.771 120.500 0.007 0.000 2.480 56 R HA 0.363 4.703 4.340 -0.000 0.000 0.277 56 R C 1.312 177.619 176.300 0.011 0.000 1.008 56 R CA 0.383 56.489 56.100 0.009 0.000 1.090 56 R CB 0.109 30.414 30.300 0.008 0.000 1.234 56 R HN 0.644 nan 8.270 nan 0.000 0.549 57 G N 2.401 111.207 108.800 0.010 0.000 2.369 57 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.286 57 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.286 57 G C -0.008 174.901 174.900 0.015 0.000 0.938 57 G CA 0.431 45.539 45.100 0.013 0.000 1.271 57 G HN 0.239 nan 8.290 nan 0.000 0.488 58 T N 1.388 115.949 114.554 0.013 0.000 2.884 58 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 58 T C 1.732 176.440 174.700 0.013 0.000 0.998 58 T CA -0.261 61.846 62.100 0.013 0.000 1.124 58 T CB 1.628 70.500 68.868 0.006 0.000 0.931 58 T HN 0.320 nan 8.240 nan 0.000 0.531 59 K N 1.520 121.930 120.400 0.017 0.000 2.031 59 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 59 K C 0.655 177.256 176.600 0.001 0.000 1.049 59 K CA 1.066 57.364 56.287 0.018 0.000 0.939 59 K CB 0.165 32.689 32.500 0.040 0.000 0.717 59 K HN 0.461 nan 8.250 nan 0.000 0.438 60 I N 0.821 121.379 120.570 -0.019 0.000 2.730 60 I HA 0.255 4.425 4.170 -0.000 0.000 0.298 60 I C -0.871 175.229 176.117 -0.028 0.000 1.089 60 I CA -1.266 60.017 61.300 -0.029 0.000 1.041 60 I CB 1.923 39.888 38.000 -0.058 0.000 1.235 60 I HN -0.091 nan 8.210 nan 0.000 0.423 61 L N 6.036 127.250 121.223 -0.014 0.000 2.294 61 L HA 0.520 4.860 4.340 -0.000 0.000 0.283 61 L C -1.247 175.620 176.870 -0.004 0.000 1.015 61 L CA -0.119 54.716 54.840 -0.008 0.000 0.831 61 L CB 0.900 42.960 42.059 0.001 0.000 1.217 61 L HN 0.424 nan 8.230 nan 0.000 0.420 62 L N 6.813 128.031 121.223 -0.009 0.000 2.257 62 L HA 0.486 4.826 4.340 -0.000 0.000 0.290 62 L C -0.377 176.504 176.870 0.018 0.000 1.044 62 L CA -0.164 54.678 54.840 0.002 0.000 0.810 62 L CB 1.317 43.369 42.059 -0.012 0.000 1.193 62 L HN 0.641 nan 8.230 nan 0.000 0.425 63 I N 4.830 125.421 120.570 0.035 0.000 2.466 63 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 63 I C -0.542 175.611 176.117 0.060 0.000 1.026 63 I CA -0.377 60.944 61.300 0.036 0.000 1.078 63 I CB 1.720 39.735 38.000 0.026 0.000 1.249 63 I HN 0.641 nan 8.210 nan 0.000 0.429 64 N N 8.973 127.705 118.700 0.054 0.000 2.609 64 N HA 0.397 5.137 4.740 -0.000 0.000 0.234 64 N C -2.702 172.818 175.510 0.017 0.000 1.001 64 N CA -1.581 51.517 53.050 0.080 0.000 0.926 64 N CB 1.123 39.684 38.487 0.123 0.000 1.130 64 N HN 0.269 nan 8.380 nan 0.000 0.510 65 P HA -0.013 nan 4.420 nan 0.000 0.266 65 P C 1.056 178.328 177.300 -0.046 0.000 1.195 65 P CA 0.014 63.113 63.100 -0.003 0.000 0.768 65 P CB 0.770 32.480 31.700 0.017 0.000 0.838 66 T N -1.497 113.017 114.554 -0.066 0.000 2.857 66 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 66 T C 0.434 175.100 174.700 -0.056 0.000 1.048 66 T CA 0.974 63.017 62.100 -0.094 0.000 1.139 66 T CB -0.185 68.632 68.868 -0.085 0.000 0.874 66 T HN 0.485 nan 8.240 nan 0.000 0.455 67 D N -0.678 119.703 120.400 -0.032 0.000 2.947 67 D HA 0.314 4.953 4.640 -0.000 0.000 0.224 67 D C 0.325 176.619 176.300 -0.009 0.000 1.230 67 D CA -0.421 53.569 54.000 -0.017 0.000 0.871 67 D CB 2.427 43.217 40.800 -0.017 0.000 1.671 67 D HN 0.018 nan 8.370 nan 0.000 0.507 68 S N 2.066 117.764 115.700 -0.004 0.000 2.370 68 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 68 S C 1.126 175.719 174.600 -0.011 0.000 1.033 68 S CA 1.151 59.346 58.200 -0.008 0.000 1.011 68 S CB 0.023 63.216 63.200 -0.012 0.000 0.852 68 S HN 0.554 nan 8.310 nan 0.000 0.457 69 D N 1.164 121.559 120.400 -0.009 0.000 2.162 69 D HA 0.086 4.726 4.640 -0.000 0.000 0.203 69 D C 2.057 178.351 176.300 -0.009 0.000 0.967 69 D CA 1.018 55.013 54.000 -0.009 0.000 0.840 69 D CB -0.246 40.550 40.800 -0.007 0.000 0.972 69 D HN 0.408 nan 8.370 nan 0.000 0.482 70 A N 0.806 123.620 122.820 -0.010 0.000 2.066 70 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 70 A C 2.243 179.821 177.584 -0.010 0.000 1.157 70 A CA 0.433 52.464 52.037 -0.010 0.000 0.670 70 A CB -0.396 18.596 19.000 -0.013 0.000 0.804 70 A HN 0.150 nan 8.150 nan 0.000 0.453 71 V N 0.093 120.001 119.914 -0.009 0.000 2.970 71 V HA -0.041 4.079 4.120 -0.000 0.000 0.260 71 V C 2.306 178.397 176.094 -0.004 0.000 1.100 71 V CA 1.478 63.774 62.300 -0.007 0.000 1.122 71 V CB -0.886 30.935 31.823 -0.004 0.000 0.721 71 V HN 0.562 nan 8.190 nan 0.000 0.483 72 G N 0.805 109.602 108.800 -0.005 0.000 2.649 72 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.220 72 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.220 72 G C 1.402 176.300 174.900 -0.003 0.000 1.189 72 G CA 1.358 46.456 45.100 -0.005 0.000 0.777 72 G HN 0.561 nan 8.290 nan 0.000 0.602 73 N N 1.080 119.778 118.700 -0.003 0.000 2.188 73 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 73 N C 2.476 177.985 175.510 -0.001 0.000 1.018 73 N CA 1.237 54.285 53.050 -0.002 0.000 0.858 73 N CB -0.562 37.923 38.487 -0.003 0.000 0.989 73 N HN 0.365 nan 8.380 nan 0.000 0.426 74 A N 0.643 123.461 122.820 -0.002 0.000 1.902 74 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 74 A C 2.457 180.042 177.584 0.002 0.000 1.181 74 A CA 1.328 53.364 52.037 -0.001 0.000 0.623 74 A CB -0.778 18.221 19.000 -0.003 0.000 0.818 74 A HN 0.100 nan 8.150 nan 0.000 0.443 75 V N 0.025 119.941 119.914 0.003 0.000 2.343 75 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 75 V C 2.409 178.506 176.094 0.005 0.000 1.051 75 V CA 2.391 64.695 62.300 0.006 0.000 1.036 75 V CB -0.700 31.128 31.823 0.007 0.000 0.654 75 V HN 0.545 nan 8.190 nan 0.000 0.451 76 K N -0.523 119.879 120.400 0.003 0.000 2.147 76 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 76 K C 2.162 178.764 176.600 0.003 0.000 1.049 76 K CA 1.304 57.593 56.287 0.003 0.000 0.936 76 K CB -0.187 32.314 32.500 0.001 0.000 0.722 76 K HN 0.379 nan 8.250 nan 0.000 0.446 77 M N -0.069 119.533 119.600 0.003 0.000 2.132 77 M HA -0.076 4.403 4.480 -0.000 0.000 0.263 77 M C 2.429 178.731 176.300 0.004 0.000 1.065 77 M CA 1.392 56.694 55.300 0.003 0.000 1.122 77 M CB -0.671 31.930 32.600 0.002 0.000 1.365 77 M HN 0.151 nan 8.290 nan 0.000 0.411 78 A N 1.098 123.921 122.820 0.005 0.000 1.898 78 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 78 A C 1.912 179.501 177.584 0.008 0.000 1.181 78 A CA 1.849 53.890 52.037 0.007 0.000 0.620 78 A CB -1.142 17.862 19.000 0.008 0.000 0.819 78 A HN 0.604 nan 8.150 nan 0.000 0.442 79 N N -0.885 117.820 118.700 0.008 0.000 2.104 79 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 79 N C 2.053 177.567 175.510 0.007 0.000 1.024 79 N CA 1.360 54.414 53.050 0.008 0.000 0.853 79 N CB -0.131 38.361 38.487 0.007 0.000 1.008 79 N HN 0.662 nan 8.380 nan 0.000 0.424 80 Q N 0.297 120.101 119.800 0.006 0.000 2.172 80 Q HA 0.038 4.378 4.340 -0.000 0.000 0.200 80 Q C 1.592 177.595 176.000 0.006 0.000 0.964 80 Q CA 0.768 56.574 55.803 0.005 0.000 0.855 80 Q CB 0.108 28.849 28.738 0.004 0.000 0.918 80 Q HN 0.348 nan 8.270 nan 0.000 0.444 81 A N 0.267 123.090 122.820 0.006 0.000 2.238 81 A HA -0.010 4.309 4.320 -0.000 0.000 0.208 81 A C 0.524 178.112 177.584 0.008 0.000 1.177 81 A CA 0.336 52.377 52.037 0.007 0.000 0.804 81 A CB 0.070 19.074 19.000 0.006 0.000 0.823 81 A HN 0.561 nan 8.150 nan 0.000 0.482 82 N N -1.286 117.419 118.700 0.009 0.000 2.818 82 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 82 N C -0.646 174.870 175.510 0.011 0.000 1.108 82 N CA 0.877 53.933 53.050 0.010 0.000 0.745 82 N CB -1.207 37.286 38.487 0.010 0.000 1.104 82 N HN 0.562 nan 8.380 nan 0.000 0.557 83 I N 1.810 122.385 120.570 0.010 0.000 2.297 83 I HA 0.226 4.395 4.170 -0.000 0.000 0.291 83 I C -1.942 174.181 176.117 0.010 0.000 1.033 83 I CA -1.631 59.674 61.300 0.009 0.000 1.253 83 I CB 0.989 38.993 38.000 0.007 0.000 1.396 83 I HN -0.199 nan 8.210 nan 0.000 0.476 84 P HA -0.008 nan 4.420 nan 0.000 0.264 84 P C -0.693 176.616 177.300 0.014 0.000 1.183 84 P CA 0.081 63.189 63.100 0.014 0.000 0.763 84 P CB 0.504 32.212 31.700 0.014 0.000 0.807 85 V N 5.224 125.151 119.914 0.021 0.000 2.495 85 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 85 V C 0.291 176.410 176.094 0.041 0.000 1.031 85 V CA -0.414 61.901 62.300 0.026 0.000 0.871 85 V CB 1.580 33.420 31.823 0.027 0.000 0.988 85 V HN 0.372 nan 8.190 nan 0.000 0.432 86 I N 3.884 124.481 120.570 0.044 0.000 2.466 86 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 86 I C 0.245 176.413 176.117 0.085 0.000 1.026 86 I CA -0.346 60.993 61.300 0.066 0.000 1.078 86 I CB 2.495 40.522 38.000 0.046 0.000 1.249 86 I HN 0.729 nan 8.210 nan 0.000 0.429 87 T N 5.009 119.649 114.554 0.144 0.000 2.907 87 T HA 0.748 5.098 4.350 -0.000 0.000 0.284 87 T C -0.496 174.315 174.700 0.186 0.000 1.004 87 T CA -0.731 61.486 62.100 0.197 0.000 1.063 87 T CB 1.406 70.443 68.868 0.282 0.000 0.992 87 T HN 0.341 nan 8.240 nan 0.000 0.483 88 L N 2.192 123.512 121.223 0.161 0.000 2.362 88 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 88 L C 0.645 177.635 176.870 0.201 0.000 0.998 88 L CA -0.712 54.194 54.840 0.111 0.000 0.820 88 L CB 1.579 43.702 42.059 0.106 0.000 1.270 88 L HN 0.991 nan 8.230 nan 0.000 0.415 89 D N 1.268 121.773 120.400 0.175 0.000 3.821 89 D HA -0.234 4.406 4.640 -0.000 0.000 0.204 89 D C 0.423 176.921 176.300 0.329 0.000 1.303 89 D CA 1.931 56.090 54.000 0.266 0.000 2.340 89 D CB -0.095 40.934 40.800 0.382 0.000 1.233 89 D HN 0.590 nan 8.370 nan 0.000 0.420 90 R N 0.840 121.526 120.500 0.309 0.000 2.514 90 R HA 0.518 4.857 4.340 -0.000 0.000 0.301 90 R C -0.307 176.080 176.300 0.145 0.000 0.962 90 R CA -0.518 55.704 56.100 0.202 0.000 0.882 90 R CB 1.503 31.870 30.300 0.111 0.000 1.143 90 R HN 0.259 nan 8.270 nan 0.000 0.452 91 Q N 0.648 120.392 119.800 -0.093 0.000 2.368 91 Q HA 0.361 4.700 4.340 -0.000 0.000 0.237 91 Q C -0.571 175.367 176.000 -0.103 0.000 0.987 91 Q CA -0.341 55.278 55.803 -0.306 0.000 0.896 91 Q CB 1.435 29.918 28.738 -0.426 0.000 1.241 91 Q HN 0.599 nan 8.270 nan 0.000 0.485 92 A N 1.459 124.231 122.820 -0.081 0.000 2.252 92 A HA 0.247 4.567 4.320 -0.000 0.000 0.309 92 A C 0.730 178.288 177.584 -0.043 0.000 1.285 92 A CA -0.513 51.503 52.037 -0.035 0.000 0.900 92 A CB 0.642 19.637 19.000 -0.009 0.000 1.157 92 A HN 0.849 nan 8.150 nan 0.000 0.536 93 T N 1.875 116.410 114.554 -0.033 0.000 2.684 93 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 93 T C 0.934 175.621 174.700 -0.021 0.000 1.036 93 T CA 1.445 63.527 62.100 -0.029 0.000 1.148 93 T CB -0.091 68.765 68.868 -0.020 0.000 0.863 93 T HN 0.602 nan 8.240 nan 0.000 0.436 94 K N 0.580 120.972 120.400 -0.015 0.000 2.281 94 K HA 0.599 4.918 4.320 -0.000 0.000 0.242 94 K C 0.181 176.777 176.600 -0.007 0.000 0.971 94 K CA -0.329 55.953 56.287 -0.010 0.000 0.834 94 K CB 1.987 34.483 32.500 -0.007 0.000 1.181 94 K HN 0.425 nan 8.250 nan 0.000 0.435 95 G N 1.180 109.978 108.800 -0.003 0.000 2.650 95 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 95 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 95 G C -1.338 173.564 174.900 0.003 0.000 1.205 95 G CA -0.956 44.145 45.100 0.001 0.000 0.781 95 G HN 0.507 nan 8.290 nan 0.000 0.648 96 E N -0.296 119.909 120.200 0.007 0.000 2.130 96 E HA 0.478 4.828 4.350 -0.000 0.000 0.284 96 E C -0.085 176.526 176.600 0.017 0.000 1.018 96 E CA -0.696 55.710 56.400 0.010 0.000 0.817 96 E CB 2.124 31.830 29.700 0.010 0.000 1.078 96 E HN 0.405 nan 8.360 nan 0.000 0.396 97 V N 4.050 123.977 119.914 0.022 0.000 2.495 97 V HA 0.043 4.163 4.120 -0.000 0.000 0.298 97 V C 0.966 177.085 176.094 0.043 0.000 1.031 97 V CA -0.495 61.827 62.300 0.036 0.000 0.871 97 V CB 1.749 33.598 31.823 0.043 0.000 0.988 97 V HN 0.618 nan 8.190 nan 0.000 0.432 98 V N 2.707 122.650 119.914 0.050 0.000 2.591 98 V HA 0.056 4.176 4.120 -0.000 0.000 0.249 98 V C 0.880 177.017 176.094 0.073 0.000 1.053 98 V CA 1.437 63.769 62.300 0.053 0.000 1.068 98 V CB 0.343 32.196 31.823 0.050 0.000 0.689 98 V HN 0.813 nan 8.190 nan 0.000 0.462 99 S N -2.025 113.734 115.700 0.098 0.000 2.543 99 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 99 S C -1.684 173.023 174.600 0.178 0.000 1.149 99 S CA -0.635 57.645 58.200 0.133 0.000 0.866 99 S CB 1.480 64.795 63.200 0.192 0.000 1.111 99 S HN 0.578 nan 8.310 nan 0.000 0.457 100 H N 2.465 121.581 119.070 0.077 0.000 2.547 100 H HA 0.723 5.279 4.556 -0.000 0.000 0.342 100 H C -1.356 174.038 175.328 0.111 0.000 1.048 100 H CA -0.362 55.733 56.048 0.078 0.000 1.204 100 H CB 0.728 30.520 29.762 0.051 0.000 1.493 100 H HN 0.502 nan 8.280 nan 0.000 0.511 101 I N 4.976 125.297 120.570 -0.414 0.000 2.382 101 I HA 0.668 4.838 4.170 -0.000 0.000 0.286 101 I C -0.385 175.499 176.117 -0.388 0.000 1.002 101 I CA -0.097 61.046 61.300 -0.262 0.000 1.135 101 I CB 1.356 39.325 38.000 -0.052 0.000 1.288 101 I HN 0.793 nan 8.210 nan 0.000 0.448 102 A N 3.690 126.349 122.820 -0.267 0.000 2.567 102 A HA 0.819 5.139 4.320 -0.000 0.000 0.289 102 A C -0.614 176.991 177.584 0.036 0.000 1.177 102 A CA -0.621 51.366 52.037 -0.083 0.000 0.694 102 A CB 1.118 20.120 19.000 0.004 0.000 1.292 102 A HN 0.448 nan 8.150 nan 0.000 0.425 103 S N 0.604 116.370 115.700 0.110 0.000 2.579 103 S HA 0.217 4.687 4.470 -0.000 0.000 0.275 103 S C -0.192 174.494 174.600 0.144 0.000 1.345 103 S CA -0.039 58.242 58.200 0.135 0.000 1.031 103 S CB 0.423 63.745 63.200 0.203 0.000 0.892 103 S HN 0.603 nan 8.310 nan 0.000 0.529 104 D N 1.491 121.975 120.400 0.139 0.000 2.508 104 D HA 0.115 4.754 4.640 -0.000 0.000 0.224 104 D C 0.778 177.202 176.300 0.206 0.000 1.171 104 D CA -0.102 53.982 54.000 0.140 0.000 1.006 104 D CB -0.478 40.386 40.800 0.105 0.000 1.073 104 D HN 0.311 nan 8.370 nan 0.000 0.513 105 N N 1.647 120.478 118.700 0.218 0.000 2.166 105 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 105 N C 1.844 177.490 175.510 0.227 0.000 1.019 105 N CA 0.704 53.903 53.050 0.249 0.000 0.856 105 N CB 0.242 38.797 38.487 0.113 0.000 0.993 105 N HN 0.265 nan 8.380 nan 0.000 0.426 106 V N 1.545 121.558 119.914 0.164 0.000 2.295 106 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 106 V C 2.424 178.608 176.094 0.150 0.000 1.049 106 V CA 1.157 63.542 62.300 0.142 0.000 1.024 106 V CB -0.599 31.284 31.823 0.101 0.000 0.648 106 V HN 0.194 nan 8.190 nan 0.000 0.447 107 L N 1.432 122.739 121.223 0.140 0.000 2.046 107 L HA 0.015 4.354 4.340 -0.000 0.000 0.208 107 L C 2.357 179.319 176.870 0.153 0.000 1.077 107 L CA 2.375 57.286 54.840 0.118 0.000 0.747 107 L CB -1.361 40.753 42.059 0.090 0.000 0.896 107 L HN 0.263 nan 8.230 nan 0.000 0.432 108 G N -0.719 108.228 108.800 0.244 0.000 2.529 108 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 108 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 108 G C 1.523 176.649 174.900 0.377 0.000 1.177 108 G CA 0.768 46.077 45.100 0.348 0.000 0.773 108 G HN 0.607 nan 8.290 nan 0.000 0.573 109 G N 0.235 109.269 108.800 0.389 0.000 2.418 109 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 109 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 109 G C 1.704 176.644 174.900 0.067 0.000 1.158 109 G CA 1.341 46.546 45.100 0.176 0.000 0.771 109 G HN 0.535 nan 8.290 nan 0.000 0.545 110 K N 0.096 120.562 120.400 0.110 0.000 2.057 110 K HA 0.024 4.343 4.320 -0.000 0.000 0.206 110 K C 2.479 179.127 176.600 0.080 0.000 1.050 110 K CA 0.808 57.141 56.287 0.077 0.000 0.935 110 K CB -0.248 32.289 32.500 0.062 0.000 0.715 110 K HN 0.359 nan 8.250 nan 0.000 0.439 111 I N 1.200 121.815 120.570 0.076 0.000 2.127 111 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 111 I C 2.519 178.683 176.117 0.077 0.000 1.075 111 I CA 1.380 62.719 61.300 0.064 0.000 1.334 111 I CB -0.407 37.611 38.000 0.029 0.000 1.040 111 I HN 0.269 nan 8.210 nan 0.000 0.405 112 A N 0.788 123.629 122.820 0.034 0.000 1.892 112 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 112 A C 2.415 180.070 177.584 0.118 0.000 1.188 112 A CA 2.165 54.217 52.037 0.024 0.000 0.631 112 A CB -1.535 17.319 19.000 -0.245 0.000 0.822 112 A HN 0.500 nan 8.150 nan 0.000 0.447 113 G N -0.457 108.435 108.800 0.154 0.000 2.418 113 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 113 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 113 G C 1.156 176.207 174.900 0.251 0.000 1.158 113 G CA 1.165 46.480 45.100 0.358 0.000 0.771 113 G HN 0.468 nan 8.290 nan 0.000 0.545 114 D N -0.411 120.064 120.400 0.125 0.000 2.117 114 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 114 D C 1.956 178.262 176.300 0.010 0.000 0.987 114 D CA 0.805 54.797 54.000 -0.013 0.000 0.829 114 D CB -0.336 40.532 40.800 0.114 0.000 0.961 114 D HN 0.338 nan 8.370 nan 0.000 0.460 115 Y N 1.346 121.645 120.300 -0.002 0.000 2.181 115 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 115 Y C 2.260 178.170 175.900 0.017 0.000 1.146 115 Y CA 0.960 59.062 58.100 0.004 0.000 1.164 115 Y CB -0.496 37.975 38.460 0.018 0.000 0.982 115 Y HN -0.100 nan 8.280 nan 0.000 0.515 116 I N -0.163 120.421 120.570 0.023 0.000 2.208 116 I HA -0.373 3.797 4.170 -0.000 0.000 0.245 116 I C 2.640 178.728 176.117 -0.048 0.000 1.097 116 I CA 1.366 62.628 61.300 -0.063 0.000 1.363 116 I CB -0.703 37.283 38.000 -0.024 0.000 1.051 116 I HN 0.304 nan 8.210 nan 0.000 0.413 117 A N 0.389 123.259 122.820 0.084 0.000 1.877 117 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 117 A C 2.373 179.884 177.584 -0.120 0.000 1.186 117 A CA 2.029 54.055 52.037 -0.019 0.000 0.620 117 A CB -0.582 18.009 19.000 -0.682 0.000 0.822 117 A HN 0.350 nan 8.150 nan 0.000 0.443 118 K N -0.602 119.692 120.400 -0.177 0.000 2.032 118 K HA -0.208 4.111 4.320 -0.000 0.000 0.209 118 K C 1.843 178.336 176.600 -0.178 0.000 1.048 118 K CA 1.766 57.965 56.287 -0.147 0.000 0.927 118 K CB -0.044 32.389 32.500 -0.112 0.000 0.712 118 K HN 0.273 nan 8.250 nan 0.000 0.441 119 K N -0.512 119.708 120.400 -0.301 0.000 2.128 119 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 119 K C 1.934 178.449 176.600 -0.142 0.000 1.050 119 K CA 1.204 57.341 56.287 -0.250 0.000 0.966 119 K CB -0.131 32.137 32.500 -0.388 0.000 0.759 119 K HN 0.187 nan 8.250 nan 0.000 0.454 120 A N 0.839 123.585 122.820 -0.123 0.000 2.132 120 A HA 0.375 4.695 4.320 -0.000 0.000 0.213 120 A C 0.815 178.388 177.584 -0.017 0.000 1.154 120 A CA 0.903 52.898 52.037 -0.070 0.000 0.753 120 A CB -0.183 18.761 19.000 -0.093 0.000 0.826 120 A HN 0.377 nan 8.150 nan 0.000 0.469 121 G N -0.798 108.003 108.800 0.003 0.000 2.662 121 G HA2 0.013 3.973 3.960 -0.000 0.000 0.686 121 G HA3 0.013 3.973 3.960 -0.000 0.000 0.686 121 G C -0.638 174.339 174.900 0.128 0.000 1.271 121 G CA -0.240 44.885 45.100 0.041 0.000 0.816 121 G HN 0.441 nan 8.290 nan 0.000 0.608 122 E N 0.014 120.278 120.200 0.107 0.000 2.392 122 E HA 0.480 4.830 4.350 -0.000 0.000 0.264 122 E C 1.362 178.050 176.600 0.148 0.000 1.024 122 E CA 1.664 58.144 56.400 0.132 0.000 0.903 122 E CB 0.504 30.253 29.700 0.081 0.000 0.963 122 E HN 2.308 nan 8.360 nan 0.000 0.432 123 G N 2.387 111.306 108.800 0.198 0.000 2.143 123 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 123 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 123 G C 0.352 175.378 174.900 0.211 0.000 0.991 123 G CA 0.054 45.264 45.100 0.184 0.000 0.689 123 G HN 0.790 nan 8.290 nan 0.000 0.522 124 A N -0.371 122.622 122.820 0.287 0.000 2.466 124 A HA 0.557 4.877 4.320 -0.000 0.000 0.238 124 A C 0.702 178.297 177.584 0.019 0.000 1.074 124 A CA 0.563 52.650 52.037 0.082 0.000 0.774 124 A CB 0.318 19.278 19.000 -0.068 0.000 1.015 124 A HN 0.467 nan 8.150 nan 0.000 0.498 125 K N 0.852 121.239 120.400 -0.021 0.000 2.285 125 K HA 0.435 4.755 4.320 -0.000 0.000 0.286 125 K C -0.333 176.218 176.600 -0.080 0.000 1.072 125 K CA -0.279 55.992 56.287 -0.026 0.000 0.913 125 K CB 0.930 33.427 32.500 -0.005 0.000 1.067 125 K HN 0.596 nan 8.250 nan 0.000 0.479 126 V N 0.734 120.597 119.914 -0.085 0.000 3.046 126 V HA 0.646 4.766 4.120 -0.000 0.000 0.316 126 V C -0.382 175.699 176.094 -0.022 0.000 1.104 126 V CA -1.073 61.180 62.300 -0.079 0.000 1.006 126 V CB 1.676 33.434 31.823 -0.108 0.000 1.058 126 V HN 0.573 nan 8.190 nan 0.000 0.440 127 I N 1.516 122.072 120.570 -0.023 0.000 2.509 127 I HA 0.565 4.734 4.170 -0.000 0.000 0.293 127 I C -0.448 175.640 176.117 -0.049 0.000 1.020 127 I CA -0.341 60.938 61.300 -0.036 0.000 1.088 127 I CB 2.095 40.067 38.000 -0.046 0.000 1.267 127 I HN 0.910 nan 8.210 nan 0.000 0.430 128 E N 6.784 126.948 120.200 -0.060 0.000 2.187 128 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 128 E C -1.593 174.906 176.600 -0.169 0.000 0.896 128 E CA -0.657 55.645 56.400 -0.162 0.000 0.766 128 E CB 1.580 31.205 29.700 -0.126 0.000 1.142 128 E HN 0.511 nan 8.360 nan 0.000 0.408 129 L N 5.039 126.107 121.223 -0.258 0.000 2.264 129 L HA 0.306 4.645 4.340 -0.000 0.000 0.287 129 L C -0.034 176.653 176.870 -0.305 0.000 1.039 129 L CA -0.547 54.153 54.840 -0.233 0.000 0.829 129 L CB 1.204 43.141 42.059 -0.204 0.000 1.211 129 L HN 0.545 nan 8.230 nan 0.000 0.427 130 Q N 1.482 121.127 119.800 -0.258 0.000 2.260 130 Q HA 0.456 4.796 4.340 -0.000 0.000 0.238 130 Q C 0.571 176.286 176.000 -0.475 0.000 0.948 130 Q CA -0.522 55.095 55.803 -0.310 0.000 0.895 130 Q CB 1.359 29.970 28.738 -0.212 0.000 1.218 130 Q HN 0.686 nan 8.270 nan 0.000 0.470 131 G N 0.401 108.743 108.800 -0.764 0.000 2.508 131 G HA2 0.372 4.332 3.960 -0.000 0.000 0.278 131 G HA3 0.372 4.332 3.960 -0.000 0.000 0.278 131 G C -0.175 174.161 174.900 -0.940 0.000 1.389 131 G CA -0.975 43.125 45.100 -1.666 0.000 1.050 131 G HN 0.569 nan 8.290 nan 0.000 0.522 132 I N 1.335 121.388 120.570 -0.863 0.000 2.741 132 I HA 0.110 4.280 4.170 -0.000 0.000 0.288 132 I C 1.285 177.291 176.117 -0.185 0.000 1.192 132 I CA -0.103 61.026 61.300 -0.284 0.000 1.426 132 I CB 0.395 38.369 38.000 -0.043 0.000 1.367 132 I HN 0.434 nan 8.210 nan 0.000 0.563 133 A N 5.317 128.057 122.820 -0.133 0.000 2.520 133 A HA 0.420 4.740 4.320 -0.000 0.000 0.245 133 A C 1.311 178.869 177.584 -0.043 0.000 1.072 133 A CA 0.583 52.569 52.037 -0.084 0.000 0.761 133 A CB -0.138 18.822 19.000 -0.066 0.000 1.004 133 A HN 1.222 nan 8.150 nan 0.000 0.499 134 G N 1.479 110.264 108.800 -0.026 0.000 2.279 134 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.223 134 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.223 134 G C 0.745 175.652 174.900 0.011 0.000 1.015 134 G CA 0.814 45.910 45.100 -0.007 0.000 0.621 134 G HN 2.127 nan 8.290 nan 0.000 0.506 135 T N 0.294 114.865 114.554 0.028 0.000 2.926 135 T HA 0.526 4.875 4.350 -0.000 0.000 0.307 135 T C 1.817 176.556 174.700 0.064 0.000 1.059 135 T CA 0.989 63.129 62.100 0.068 0.000 1.122 135 T CB 1.484 70.449 68.868 0.161 0.000 0.972 135 T HN 1.207 nan 8.240 nan 0.000 0.545 136 S N 2.121 117.856 115.700 0.058 0.000 2.402 136 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 136 S C 2.383 177.027 174.600 0.073 0.000 1.021 136 S CA 0.453 58.685 58.200 0.054 0.000 0.974 136 S CB -0.989 62.236 63.200 0.042 0.000 0.800 136 S HN 1.014 nan 8.310 nan 0.000 0.484 137 A N 2.383 125.260 122.820 0.095 0.000 1.877 137 A HA 0.266 4.586 4.320 -0.000 0.000 0.216 137 A C 2.554 180.208 177.584 0.118 0.000 1.186 137 A CA 1.756 53.844 52.037 0.085 0.000 0.620 137 A CB -1.508 17.516 19.000 0.041 0.000 0.822 137 A HN 0.784 nan 8.150 nan 0.000 0.443 138 A N -0.514 122.416 122.820 0.182 0.000 1.902 138 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 138 A C 2.271 179.867 177.584 0.021 0.000 1.181 138 A CA 1.796 53.851 52.037 0.031 0.000 0.623 138 A CB -0.493 18.428 19.000 -0.131 0.000 0.818 138 A HN 0.554 nan 8.150 nan 0.000 0.443 139 R N -0.300 120.222 120.500 0.036 0.000 2.062 139 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 139 R C 2.112 178.449 176.300 0.063 0.000 1.136 139 R CA 1.803 57.927 56.100 0.041 0.000 0.948 139 R CB -0.268 30.052 30.300 0.034 0.000 0.845 139 R HN 0.683 nan 8.270 nan 0.000 0.430 140 E N -0.305 119.935 120.200 0.066 0.000 2.072 140 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 140 E C 2.222 178.885 176.600 0.103 0.000 0.985 140 E CA 1.053 57.502 56.400 0.081 0.000 0.801 140 E CB 0.015 29.764 29.700 0.083 0.000 0.750 140 E HN 0.299 nan 8.360 nan 0.000 0.452 141 R N 0.170 120.718 120.500 0.080 0.000 2.096 141 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 141 R C 2.485 178.940 176.300 0.259 0.000 1.127 141 R CA 1.118 57.298 56.100 0.134 0.000 0.968 141 R CB -0.408 29.877 30.300 -0.024 0.000 0.861 141 R HN 0.199 nan 8.270 nan 0.000 0.440 142 G N 1.891 110.808 108.800 0.194 0.000 2.421 142 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 142 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 142 G C 1.256 176.293 174.900 0.228 0.000 1.171 142 G CA 1.048 46.286 45.100 0.229 0.000 0.775 142 G HN 0.553 nan 8.290 nan 0.000 0.543 143 E N 0.145 120.436 120.200 0.152 0.000 2.152 143 E HA 0.092 4.441 4.350 -0.000 0.000 0.192 143 E C 2.522 179.194 176.600 0.121 0.000 0.983 143 E CA 0.845 57.315 56.400 0.117 0.000 0.818 143 E CB -0.729 29.018 29.700 0.078 0.000 0.758 143 E HN 0.273 nan 8.360 nan 0.000 0.467 144 G N 0.962 109.851 108.800 0.150 0.000 2.446 144 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.217 144 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.217 144 G C 1.317 176.305 174.900 0.146 0.000 1.168 144 G CA 0.810 45.993 45.100 0.139 0.000 0.771 144 G HN 0.331 nan 8.290 nan 0.000 0.551 145 F N 1.272 121.252 119.950 0.050 0.000 2.171 145 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 145 F C 2.843 178.694 175.800 0.084 0.000 1.090 145 F CA 1.638 59.653 58.000 0.025 0.000 1.293 145 F CB -0.046 39.006 39.000 0.088 0.000 1.013 145 F HN 0.076 nan 8.300 nan 0.000 0.486 146 Q N 0.459 120.294 119.800 0.058 0.000 2.124 146 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 146 Q C 2.187 178.121 176.000 -0.111 0.000 0.977 146 Q CA 1.724 57.501 55.803 -0.044 0.000 0.850 146 Q CB -0.653 28.112 28.738 0.044 0.000 0.901 146 Q HN 0.611 nan 8.270 nan 0.000 0.429 147 Q N -0.170 119.588 119.800 -0.070 0.000 2.096 147 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 147 Q C 1.980 177.879 176.000 -0.168 0.000 0.982 147 Q CA 1.539 57.287 55.803 -0.092 0.000 0.850 147 Q CB -0.200 28.513 28.738 -0.042 0.000 0.901 147 Q HN 0.381 nan 8.270 nan 0.000 0.422 148 A N 0.267 122.974 122.820 -0.189 0.000 1.968 148 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 148 A C 2.324 179.618 177.584 -0.483 0.000 1.169 148 A CA 0.848 52.755 52.037 -0.217 0.000 0.638 148 A CB -0.463 18.490 19.000 -0.078 0.000 0.812 148 A HN 0.192 nan 8.150 nan 0.000 0.446 149 V N -0.052 119.575 119.914 -0.479 0.000 2.287 149 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 149 V C 3.046 178.948 176.094 -0.319 0.000 1.053 149 V CA 2.044 64.119 62.300 -0.374 0.000 1.027 149 V CB -1.153 30.536 31.823 -0.222 0.000 0.646 149 V HN 0.616 nan 8.190 nan 0.000 0.447 150 A N -0.112 122.557 122.820 -0.251 0.000 1.841 150 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 150 A C 2.444 179.861 177.584 -0.278 0.000 1.195 150 A CA 2.078 53.992 52.037 -0.205 0.000 0.611 150 A CB -0.991 17.919 19.000 -0.149 0.000 0.835 150 A HN 0.562 nan 8.150 nan 0.000 0.443 151 A N -1.151 121.452 122.820 -0.362 0.000 1.908 151 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 151 A C 1.870 179.053 177.584 -0.668 0.000 1.181 151 A CA 1.617 53.355 52.037 -0.498 0.000 0.627 151 A CB -0.844 17.808 19.000 -0.579 0.000 0.818 151 A HN 0.677 nan 8.150 nan 0.000 0.445 152 H N -0.721 118.050 119.070 -0.498 0.000 2.526 152 H HA 0.154 4.710 4.556 -0.000 0.000 0.274 152 H C -0.242 174.793 175.328 -0.488 0.000 0.999 152 H CA 0.556 56.254 56.048 -0.583 0.000 1.157 152 H CB 0.056 29.232 29.762 -0.977 0.000 1.407 152 H HN 0.512 nan 8.280 nan 0.000 0.568 153 K N 0.532 120.755 120.400 -0.295 0.000 3.096 153 K HA -0.162 4.157 4.320 -0.000 0.000 0.266 153 K C -0.732 175.878 176.600 0.017 0.000 1.043 153 K CA 0.251 56.467 56.287 -0.119 0.000 0.758 153 K CB -1.715 30.752 32.500 -0.056 0.000 1.260 153 K HN 0.052 nan 8.250 nan 0.000 0.481 154 F N 1.547 121.482 119.950 -0.025 0.000 2.459 154 F HA 0.081 4.608 4.527 -0.000 0.000 0.346 154 F C 1.412 177.205 175.800 -0.012 0.000 1.128 154 F CA -1.023 56.965 58.000 -0.019 0.000 1.268 154 F CB 0.353 39.321 39.000 -0.055 0.000 1.161 154 F HN 0.095 nan 8.300 nan 0.000 0.583 155 N N 1.881 120.709 118.700 0.214 0.000 2.527 155 N HA 0.340 5.080 4.740 -0.000 0.000 0.236 155 N C -1.544 174.013 175.510 0.078 0.000 0.999 155 N CA -0.355 52.758 53.050 0.106 0.000 0.935 155 N CB 0.707 39.235 38.487 0.069 0.000 1.132 155 N HN 0.284 nan 8.380 nan 0.000 0.511 156 V N 6.001 125.967 119.914 0.086 0.000 2.370 156 V HA 0.032 4.152 4.120 -0.000 0.000 0.257 156 V C 1.662 177.737 176.094 -0.032 0.000 1.064 156 V CA -0.198 62.146 62.300 0.072 0.000 0.975 156 V CB 0.423 32.333 31.823 0.144 0.000 1.067 156 V HN 0.763 nan 8.190 nan 0.000 0.485 157 L N 3.436 124.582 121.223 -0.129 0.000 2.046 157 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 157 L C 1.132 177.700 176.870 -0.503 0.000 1.077 157 L CA 1.722 56.341 54.840 -0.368 0.000 0.747 157 L CB -0.174 41.581 42.059 -0.507 0.000 0.896 157 L HN 0.764 nan 8.230 nan 0.000 0.432 158 A N -1.441 121.204 122.820 -0.292 0.000 2.574 158 A HA 0.615 4.935 4.320 -0.000 0.000 0.297 158 A C -0.930 176.627 177.584 -0.044 0.000 1.062 158 A CA -0.307 51.642 52.037 -0.146 0.000 0.686 158 A CB 1.879 20.817 19.000 -0.104 0.000 1.285 158 A HN -0.142 nan 8.150 nan 0.000 0.403 159 S N 0.791 116.485 115.700 -0.010 0.000 2.775 159 S HA 0.628 5.098 4.470 -0.000 0.000 0.277 159 S C -1.063 173.527 174.600 -0.017 0.000 1.156 159 S CA -0.185 58.015 58.200 -0.001 0.000 1.081 159 S CB 0.576 63.803 63.200 0.046 0.000 1.054 159 S HN 0.729 nan 8.310 nan 0.000 0.482 160 Q N 3.429 123.202 119.800 -0.045 0.000 2.416 160 Q HA 0.568 4.908 4.340 -0.000 0.000 0.281 160 Q C -2.755 173.188 176.000 -0.096 0.000 1.067 160 Q CA -2.337 53.433 55.803 -0.054 0.000 0.809 160 Q CB 2.884 31.601 28.738 -0.034 0.000 1.418 160 Q HN 0.392 nan 8.270 nan 0.000 0.411 161 P HA 0.156 nan 4.420 nan 0.000 0.279 161 P C -1.096 176.121 177.300 -0.140 0.000 1.239 161 P CA 0.031 63.039 63.100 -0.154 0.000 0.789 161 P CB 1.259 32.875 31.700 -0.141 0.000 0.933 162 A N 1.911 124.624 122.820 -0.178 0.000 2.624 162 A HA 0.224 4.543 4.320 -0.000 0.000 0.287 162 A C 0.258 177.761 177.584 -0.134 0.000 1.087 162 A CA -0.159 51.801 52.037 -0.129 0.000 0.964 162 A CB -0.454 18.481 19.000 -0.108 0.000 1.231 162 A HN 0.468 nan 8.150 nan 0.000 0.551 163 D N -0.829 119.445 120.400 -0.210 0.000 2.737 163 D HA -0.240 4.399 4.640 -0.000 0.000 0.233 163 D C -0.067 176.185 176.300 -0.080 0.000 1.155 163 D CA 1.427 55.305 54.000 -0.203 0.000 0.667 163 D CB -1.868 38.882 40.800 -0.082 0.000 1.060 163 D HN 0.590 nan 8.370 nan 0.000 0.427 164 F N -1.748 118.157 119.950 -0.074 0.000 3.084 164 F HA -0.274 4.253 4.527 -0.000 0.000 0.286 164 F C 0.741 176.508 175.800 -0.054 0.000 0.855 164 F CA 0.987 58.943 58.000 -0.073 0.000 1.091 164 F CB -1.896 37.062 39.000 -0.069 0.000 1.177 164 F HN 0.209 nan 8.300 nan 0.000 0.542 165 D N -1.050 119.403 120.400 0.088 0.000 2.350 165 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 165 D C 1.078 177.391 176.300 0.022 0.000 1.036 165 D CA -0.685 53.344 54.000 0.048 0.000 0.848 165 D CB 1.130 41.945 40.800 0.025 0.000 1.307 165 D HN 0.083 nan 8.370 nan 0.000 0.469 166 R N 3.041 123.552 120.500 0.018 0.000 2.073 166 R HA -0.033 4.306 4.340 -0.000 0.000 0.229 166 R C 1.612 177.912 176.300 -0.000 0.000 1.120 166 R CA 0.861 56.966 56.100 0.008 0.000 0.967 166 R CB -0.040 30.265 30.300 0.008 0.000 0.862 166 R HN 0.565 nan 8.270 nan 0.000 0.436 167 I N 1.512 122.082 120.570 0.000 0.000 2.252 167 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 167 I C 1.983 178.094 176.117 -0.009 0.000 1.102 167 I CA 1.511 62.809 61.300 -0.004 0.000 1.385 167 I CB -0.971 37.028 38.000 -0.002 0.000 1.064 167 I HN 0.185 nan 8.210 nan 0.000 0.414 168 K N 0.772 121.165 120.400 -0.012 0.000 2.097 168 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 168 K C 2.192 178.774 176.600 -0.029 0.000 1.050 168 K CA 1.327 57.601 56.287 -0.022 0.000 0.938 168 K CB -0.471 32.011 32.500 -0.029 0.000 0.718 168 K HN 0.409 nan 8.250 nan 0.000 0.442 169 G N 2.174 110.957 108.800 -0.029 0.000 2.440 169 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 169 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 169 G C 1.486 176.369 174.900 -0.028 0.000 1.154 169 G CA 0.601 45.680 45.100 -0.036 0.000 0.767 169 G HN 0.173 nan 8.290 nan 0.000 0.552 170 L N 1.359 122.572 121.223 -0.018 0.000 1.994 170 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 170 L C 2.276 179.138 176.870 -0.013 0.000 1.071 170 L CA 2.108 56.941 54.840 -0.013 0.000 0.745 170 L CB -0.893 41.162 42.059 -0.008 0.000 0.892 170 L HN 0.097 nan 8.230 nan 0.000 0.431 171 N N -0.349 118.342 118.700 -0.014 0.000 2.120 171 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 171 N C 1.900 177.401 175.510 -0.015 0.000 1.024 171 N CA 1.785 54.828 53.050 -0.013 0.000 0.852 171 N CB -0.572 37.907 38.487 -0.013 0.000 1.003 171 N HN 0.322 nan 8.380 nan 0.000 0.424 172 V N 1.424 121.325 119.914 -0.021 0.000 2.343 172 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 172 V C 2.398 178.483 176.094 -0.014 0.000 1.051 172 V CA 1.363 63.650 62.300 -0.021 0.000 1.036 172 V CB -0.437 31.364 31.823 -0.036 0.000 0.654 172 V HN 0.196 nan 8.190 nan 0.000 0.451 173 M N -0.157 119.433 119.600 -0.018 0.000 2.117 173 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 173 M C 2.144 178.444 176.300 -0.000 0.000 1.065 173 M CA 1.834 57.127 55.300 -0.011 0.000 1.114 173 M CB -0.632 31.958 32.600 -0.016 0.000 1.361 173 M HN 0.299 nan 8.290 nan 0.000 0.408 174 Q N -0.246 119.552 119.800 -0.004 0.000 2.061 174 Q HA -0.202 4.137 4.340 -0.000 0.000 0.204 174 Q C 1.812 177.812 176.000 -0.001 0.000 0.984 174 Q CA 2.083 57.884 55.803 -0.002 0.000 0.846 174 Q CB -0.097 28.638 28.738 -0.005 0.000 0.902 174 Q HN 0.582 nan 8.270 nan 0.000 0.421 175 N N -0.014 118.685 118.700 -0.002 0.000 2.084 175 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 175 N C 1.790 177.305 175.510 0.008 0.000 1.030 175 N CA 1.110 54.158 53.050 -0.002 0.000 0.849 175 N CB -0.279 38.206 38.487 -0.003 0.000 1.012 175 N HN 0.271 nan 8.380 nan 0.000 0.423 176 L N 0.722 121.965 121.223 0.032 0.000 2.141 176 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 176 L C 2.412 179.337 176.870 0.091 0.000 1.094 176 L CA 0.505 55.400 54.840 0.091 0.000 0.763 176 L CB -0.393 41.723 42.059 0.095 0.000 0.908 176 L HN 0.140 nan 8.230 nan 0.000 0.437 177 L N -0.050 121.201 121.223 0.046 0.000 1.989 177 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 177 L C 2.938 179.818 176.870 0.017 0.000 1.071 177 L CA 2.266 57.128 54.840 0.036 0.000 0.749 177 L CB -0.488 41.581 42.059 0.017 0.000 0.890 177 L HN 0.500 nan 8.230 nan 0.000 0.431 178 T N -3.068 111.483 114.554 -0.005 0.000 2.821 178 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 178 T C 1.759 176.422 174.700 -0.062 0.000 1.046 178 T CA 0.983 63.068 62.100 -0.025 0.000 1.139 178 T CB -0.332 68.521 68.868 -0.025 0.000 0.871 178 T HN 0.342 nan 8.240 nan 0.000 0.454 179 A N 1.004 123.762 122.820 -0.104 0.000 2.014 179 A HA 0.063 4.382 4.320 -0.000 0.000 0.218 179 A C 1.114 178.424 177.584 -0.457 0.000 1.163 179 A CA 0.595 52.471 52.037 -0.268 0.000 0.652 179 A CB -0.314 18.504 19.000 -0.303 0.000 0.808 179 A HN 0.768 nan 8.150 nan 0.000 0.449 180 H N -1.131 117.938 119.070 -0.001 0.000 2.488 180 H HA 0.199 4.755 4.556 -0.000 0.000 0.237 180 H C -2.307 173.021 175.328 -0.001 0.000 1.395 180 H CA -1.329 54.719 56.048 0.001 0.000 1.491 180 H CB 0.870 30.634 29.762 0.003 0.000 1.567 180 H HN 0.317 nan 8.280 nan 0.000 0.508 181 P HA -0.064 nan 4.420 nan 0.000 0.233 181 P C 0.726 178.053 177.300 0.045 0.000 1.167 181 P CA 0.657 63.784 63.100 0.044 0.000 0.770 181 P CB 0.386 32.097 31.700 0.018 0.000 0.837 182 D N -0.213 120.223 120.400 0.060 0.000 2.319 182 D HA -0.011 4.629 4.640 -0.000 0.000 0.230 182 D C 0.576 176.896 176.300 0.034 0.000 1.094 182 D CA -0.489 53.537 54.000 0.044 0.000 0.856 182 D CB -0.765 40.064 40.800 0.048 0.000 0.915 182 D HN -0.010 nan 8.370 nan 0.000 0.517 183 V N 0.714 120.650 119.914 0.037 0.000 2.585 183 V HA -0.051 4.069 4.120 -0.000 0.000 0.296 183 V C 0.847 176.937 176.094 -0.007 0.000 1.035 183 V CA 0.461 62.767 62.300 0.009 0.000 1.084 183 V CB 1.192 33.024 31.823 0.014 0.000 0.953 183 V HN 0.074 nan 8.190 nan 0.000 0.483 184 Q N 4.712 124.495 119.800 -0.029 0.000 2.396 184 Q HA 0.501 4.841 4.340 -0.000 0.000 0.220 184 Q C 0.295 176.263 176.000 -0.052 0.000 0.900 184 Q CA 0.747 56.528 55.803 -0.038 0.000 0.925 184 Q CB 1.053 29.764 28.738 -0.045 0.000 1.065 184 Q HN 0.920 nan 8.270 nan 0.000 0.535 185 A N 0.058 122.836 122.820 -0.070 0.000 2.594 185 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 185 A C -1.434 176.123 177.584 -0.045 0.000 1.071 185 A CA -0.543 51.455 52.037 -0.065 0.000 0.685 185 A CB 1.749 20.680 19.000 -0.115 0.000 1.285 185 A HN -0.029 nan 8.150 nan 0.000 0.405 186 V N 1.154 121.061 119.914 -0.012 0.000 2.604 186 V HA 0.633 4.753 4.120 -0.000 0.000 0.305 186 V C -1.234 174.886 176.094 0.043 0.000 1.043 186 V CA -0.380 61.913 62.300 -0.011 0.000 0.888 186 V CB 1.656 33.464 31.823 -0.024 0.000 0.995 186 V HN 0.881 nan 8.190 nan 0.000 0.429 187 F N 4.465 124.289 119.950 -0.210 0.000 2.427 187 F HA 0.832 5.359 4.527 -0.000 0.000 0.348 187 F C 0.099 175.764 175.800 -0.225 0.000 1.125 187 F CA -1.077 56.763 58.000 -0.266 0.000 0.989 187 F CB 0.980 39.606 39.000 -0.623 0.000 1.165 187 F HN 0.580 nan 8.300 nan 0.000 0.442 188 A N 5.523 127.961 122.820 -0.636 0.000 2.304 188 A HA 0.388 4.708 4.320 -0.000 0.000 0.323 188 A C 0.374 177.449 177.584 -0.849 0.000 1.195 188 A CA -0.567 51.108 52.037 -0.605 0.000 0.826 188 A CB 0.818 19.675 19.000 -0.237 0.000 1.184 188 A HN 0.882 nan 8.150 nan 0.000 0.496 189 Q N 0.831 120.212 119.800 -0.697 0.000 2.515 189 Q HA -0.024 4.315 4.340 -0.000 0.000 0.214 189 Q C 0.025 176.023 176.000 -0.003 0.000 0.971 189 Q CA 0.488 56.034 55.803 -0.429 0.000 0.952 189 Q CB -0.152 28.422 28.738 -0.274 0.000 0.999 189 Q HN 0.800 nan 8.270 nan 0.000 0.524 190 N N -1.858 116.874 118.700 0.054 0.000 2.961 190 N HA 0.010 4.750 4.740 -0.000 0.000 0.245 190 N C -0.638 174.922 175.510 0.083 0.000 1.404 190 N CA -0.480 52.645 53.050 0.126 0.000 0.880 190 N CB 0.692 39.243 38.487 0.106 0.000 1.461 190 N HN -0.327 nan 8.380 nan 0.000 0.510 191 D N 0.288 120.736 120.400 0.081 0.000 2.144 191 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 191 D C 1.046 177.366 176.300 0.032 0.000 0.984 191 D CA 1.204 55.235 54.000 0.052 0.000 0.834 191 D CB 0.258 41.084 40.800 0.044 0.000 0.955 191 D HN 0.551 nan 8.370 nan 0.000 0.465 192 E N 0.607 120.826 120.200 0.032 0.000 2.033 192 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 192 E C 2.295 178.907 176.600 0.020 0.000 1.011 192 E CA 0.781 57.197 56.400 0.027 0.000 0.815 192 E CB -0.399 29.322 29.700 0.036 0.000 0.755 192 E HN 0.396 nan 8.360 nan 0.000 0.451 193 M N 0.198 119.813 119.600 0.025 0.000 2.108 193 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 193 M C 2.435 178.718 176.300 -0.028 0.000 1.066 193 M CA 1.654 56.946 55.300 -0.014 0.000 1.107 193 M CB -0.418 32.155 32.600 -0.046 0.000 1.356 193 M HN 0.080 nan 8.290 nan 0.000 0.406 194 A N 0.663 123.470 122.820 -0.022 0.000 1.883 194 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 194 A C 2.102 179.686 177.584 -0.000 0.000 1.186 194 A CA 1.563 53.591 52.037 -0.014 0.000 0.624 194 A CB -0.988 18.019 19.000 0.012 0.000 0.822 194 A HN 0.458 nan 8.150 nan 0.000 0.444 195 L N -0.755 120.471 121.223 0.007 0.000 2.046 195 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 195 L C 2.886 179.757 176.870 0.002 0.000 1.077 195 L CA 1.094 55.938 54.840 0.008 0.000 0.747 195 L CB -0.935 41.131 42.059 0.010 0.000 0.896 195 L HN 0.487 nan 8.230 nan 0.000 0.432 196 G N -0.225 108.574 108.800 -0.002 0.000 2.491 196 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.218 196 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.218 196 G C 1.760 176.655 174.900 -0.009 0.000 1.180 196 G CA 0.938 46.035 45.100 -0.006 0.000 0.774 196 G HN 0.476 nan 8.290 nan 0.000 0.562 197 A N 0.281 123.092 122.820 -0.015 0.000 1.933 197 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 197 A C 2.449 180.029 177.584 -0.007 0.000 1.175 197 A CA 1.276 53.303 52.037 -0.016 0.000 0.628 197 A CB -0.382 18.601 19.000 -0.028 0.000 0.814 197 A HN 0.373 nan 8.150 nan 0.000 0.444 198 L N -1.150 120.073 121.223 -0.001 0.000 2.017 198 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 198 L C 2.835 179.707 176.870 0.003 0.000 1.073 198 L CA 1.701 56.544 54.840 0.004 0.000 0.745 198 L CB -0.390 41.675 42.059 0.009 0.000 0.894 198 L HN 0.389 nan 8.230 nan 0.000 0.432 199 R N 0.742 121.243 120.500 0.002 0.000 2.083 199 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 199 R C 2.114 178.414 176.300 0.000 0.000 1.137 199 R CA 1.989 58.090 56.100 0.001 0.000 0.951 199 R CB -0.979 29.321 30.300 0.001 0.000 0.851 199 R HN 0.334 nan 8.270 nan 0.000 0.434 200 A N 0.483 123.302 122.820 -0.002 0.000 1.883 200 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 200 A C 2.429 180.013 177.584 -0.000 0.000 1.186 200 A CA 1.736 53.772 52.037 -0.002 0.000 0.624 200 A CB -0.712 18.285 19.000 -0.005 0.000 0.822 200 A HN 0.356 nan 8.150 nan 0.000 0.444 201 L N -0.887 120.337 121.223 0.001 0.000 2.093 201 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 201 L C 2.842 179.714 176.870 0.003 0.000 1.085 201 L CA 1.769 56.611 54.840 0.003 0.000 0.755 201 L CB -0.448 41.613 42.059 0.003 0.000 0.904 201 L HN 0.658 nan 8.230 nan 0.000 0.435 202 Q N -0.314 119.488 119.800 0.003 0.000 2.050 202 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 202 Q C 1.992 177.994 176.000 0.003 0.000 0.980 202 Q CA 2.438 58.243 55.803 0.004 0.000 0.840 202 Q CB -0.215 28.526 28.738 0.004 0.000 0.898 202 Q HN 0.333 nan 8.270 nan 0.000 0.424 203 T N 0.096 114.651 114.554 0.002 0.000 2.833 203 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 203 T C 1.517 176.218 174.700 0.001 0.000 1.054 203 T CA 1.211 63.312 62.100 0.001 0.000 1.135 203 T CB -0.302 68.566 68.868 -0.000 0.000 0.869 203 T HN 0.481 nan 8.240 nan 0.000 0.466 204 A N 0.178 122.999 122.820 0.001 0.000 2.251 204 A HA 0.540 4.860 4.320 -0.000 0.000 0.209 204 A C 1.712 179.297 177.584 0.002 0.000 1.187 204 A CA 0.628 52.666 52.037 0.001 0.000 0.823 204 A CB -0.510 18.491 19.000 0.002 0.000 0.846 204 A HN 0.700 nan 8.150 nan 0.000 0.486 205 G N -0.368 108.433 108.800 0.002 0.000 2.182 205 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 205 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 205 G C -0.002 174.900 174.900 0.003 0.000 1.042 205 G CA 0.327 45.429 45.100 0.003 0.000 0.775 205 G HN 0.302 nan 8.290 nan 0.000 0.501 206 K N 0.795 121.197 120.400 0.004 0.000 2.877 206 K HA 0.356 4.676 4.320 -0.000 0.000 0.176 206 K C 0.970 177.572 176.600 0.005 0.000 1.075 206 K CA 0.187 56.477 56.287 0.004 0.000 0.939 206 K CB 0.703 33.206 32.500 0.005 0.000 1.237 206 K HN 0.295 nan 8.250 nan 0.000 0.607 207 S N -0.186 115.517 115.700 0.005 0.000 2.577 207 S HA -0.037 4.433 4.470 -0.000 0.000 0.219 207 S C 0.964 175.568 174.600 0.006 0.000 0.962 207 S CA -0.198 58.006 58.200 0.007 0.000 0.921 207 S CB 0.001 63.206 63.200 0.008 0.000 0.789 207 S HN 0.478 nan 8.310 nan 0.000 0.497 208 D N 1.022 121.425 120.400 0.004 0.000 2.348 208 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 208 D C 0.149 176.447 176.300 -0.003 0.000 0.998 208 D CA 0.142 54.143 54.000 0.001 0.000 0.873 208 D CB 0.009 40.808 40.800 -0.000 0.000 0.925 208 D HN 0.211 nan 8.370 nan 0.000 0.524 209 V N 3.614 123.527 119.914 -0.001 0.000 2.372 209 V HA 0.087 4.207 4.120 -0.000 0.000 0.261 209 V C 0.785 176.878 176.094 -0.001 0.000 1.055 209 V CA -0.568 61.728 62.300 -0.005 0.000 0.930 209 V CB 0.700 32.521 31.823 -0.003 0.000 1.031 209 V HN 0.241 nan 8.190 nan 0.000 0.479 210 M N 6.468 126.064 119.600 -0.006 0.000 2.245 210 M HA 0.502 4.982 4.480 -0.000 0.000 0.344 210 M C -1.130 175.186 176.300 0.027 0.000 1.170 210 M CA 0.511 55.817 55.300 0.011 0.000 1.135 210 M CB 1.046 33.644 32.600 -0.004 0.000 1.574 210 M HN 0.308 nan 8.290 nan 0.000 0.452 211 V N 4.869 124.814 119.914 0.051 0.000 2.495 211 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 211 V C -0.455 175.707 176.094 0.114 0.000 1.031 211 V CA -0.787 61.550 62.300 0.062 0.000 0.871 211 V CB 1.802 33.648 31.823 0.037 0.000 0.988 211 V HN 0.802 nan 8.190 nan 0.000 0.432 212 V N 3.922 123.934 119.914 0.163 0.000 2.444 212 V HA 0.749 4.869 4.120 -0.000 0.000 0.294 212 V C 0.706 176.954 176.094 0.257 0.000 1.022 212 V CA 0.059 62.504 62.300 0.242 0.000 0.850 212 V CB 1.453 33.478 31.823 0.337 0.000 0.992 212 V HN 0.988 nan 8.190 nan 0.000 0.426 213 G N 2.854 111.768 108.800 0.192 0.000 2.641 213 G HA2 0.716 4.676 3.960 -0.000 0.000 0.239 213 G HA3 0.716 4.676 3.960 -0.000 0.000 0.239 213 G C -1.422 173.668 174.900 0.315 0.000 1.402 213 G CA -0.344 44.857 45.100 0.169 0.000 1.046 213 G HN 0.488 nan 8.290 nan 0.000 0.565 214 F N -1.435 118.563 119.950 0.081 0.000 2.669 214 F HA 0.444 4.971 4.527 -0.000 0.000 0.315 214 F C -0.499 175.324 175.800 0.039 0.000 1.109 214 F CA -0.597 57.467 58.000 0.108 0.000 1.028 214 F CB 2.011 41.113 39.000 0.170 0.000 1.287 214 F HN 0.545 nan 8.300 nan 0.000 0.452 215 D N 2.480 122.998 120.400 0.198 0.000 1.836 215 D HA -0.040 4.600 4.640 -0.000 0.000 0.244 215 D C 0.984 177.309 176.300 0.042 0.000 0.698 215 D CA 1.378 55.484 54.000 0.176 0.000 1.037 215 D CB -1.174 39.700 40.800 0.123 0.000 1.478 215 D HN 1.527 nan 8.370 nan 0.000 0.762 216 G N 1.327 110.126 108.800 -0.000 0.000 2.225 216 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.264 216 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.264 216 G C 0.409 175.313 174.900 0.007 0.000 1.060 216 G CA 1.556 46.646 45.100 -0.017 0.000 0.833 216 G HN 0.960 nan 8.290 nan 0.000 0.498 217 T N -2.432 112.131 114.554 0.016 0.000 2.802 217 T HA 0.503 4.853 4.350 -0.000 0.000 0.305 217 T C -0.417 174.289 174.700 0.009 0.000 1.053 217 T CA -0.524 61.585 62.100 0.015 0.000 1.058 217 T CB 1.478 70.352 68.868 0.010 0.000 0.988 217 T HN -0.028 nan 8.240 nan 0.000 0.539 218 P HA -0.095 nan 4.420 nan 0.000 0.215 218 P C 1.181 178.484 177.300 0.006 0.000 1.157 218 P CA 1.110 64.214 63.100 0.007 0.000 0.874 218 P CB -0.016 31.689 31.700 0.009 0.000 0.790 219 D N -1.086 119.319 120.400 0.008 0.000 2.117 219 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 219 D C 2.245 178.551 176.300 0.009 0.000 0.982 219 D CA 1.642 55.647 54.000 0.008 0.000 0.828 219 D CB -1.031 39.774 40.800 0.009 0.000 0.967 219 D HN 0.145 nan 8.370 nan 0.000 0.464 220 G N 0.838 109.644 108.800 0.011 0.000 2.433 220 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 220 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 220 G C 1.534 176.438 174.900 0.006 0.000 1.186 220 G CA 0.511 45.619 45.100 0.013 0.000 0.779 220 G HN 0.279 nan 8.290 nan 0.000 0.543 221 E N 0.166 120.366 120.200 -0.000 0.000 2.110 221 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 221 E C 2.347 178.945 176.600 -0.004 0.000 0.988 221 E CA 0.987 57.382 56.400 -0.008 0.000 0.804 221 E CB -0.088 29.604 29.700 -0.014 0.000 0.745 221 E HN 0.517 nan 8.360 nan 0.000 0.458 222 K N 1.179 121.579 120.400 0.000 0.000 2.032 222 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 222 K C 2.167 178.770 176.600 0.005 0.000 1.048 222 K CA 1.411 57.699 56.287 0.002 0.000 0.927 222 K CB -0.174 32.328 32.500 0.004 0.000 0.712 222 K HN 0.071 nan 8.250 nan 0.000 0.441 223 A N 0.871 123.696 122.820 0.008 0.000 1.940 223 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 223 A C 2.251 179.843 177.584 0.014 0.000 1.176 223 A CA 1.720 53.764 52.037 0.012 0.000 0.631 223 A CB -0.573 18.436 19.000 0.015 0.000 0.814 223 A HN 0.212 nan 8.150 nan 0.000 0.446 224 V N 0.987 120.907 119.914 0.010 0.000 2.358 224 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 224 V C 2.168 178.267 176.094 0.008 0.000 1.047 224 V CA 1.984 64.290 62.300 0.010 0.000 1.035 224 V CB -0.922 30.898 31.823 -0.004 0.000 0.658 224 V HN 0.566 nan 8.190 nan 0.000 0.452 225 N N 0.504 119.206 118.700 0.003 0.000 2.223 225 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 225 N C 1.369 176.883 175.510 0.007 0.000 1.016 225 N CA 1.418 54.469 53.050 0.002 0.000 0.863 225 N CB -0.396 38.090 38.487 -0.001 0.000 0.983 225 N HN 0.478 nan 8.380 nan 0.000 0.429 226 D N -0.223 120.182 120.400 0.008 0.000 2.347 226 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 226 D C 1.197 177.505 176.300 0.013 0.000 0.976 226 D CA 0.687 54.693 54.000 0.010 0.000 0.884 226 D CB -0.148 40.658 40.800 0.009 0.000 0.915 226 D HN 0.369 nan 8.370 nan 0.000 0.526 227 G N 0.850 109.661 108.800 0.017 0.000 2.136 227 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.242 227 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.242 227 G C 1.104 176.019 174.900 0.025 0.000 0.989 227 G CA 0.681 45.795 45.100 0.023 0.000 0.682 227 G HN 0.336 nan 8.290 nan 0.000 0.522 228 K N -0.884 119.530 120.400 0.023 0.000 2.108 228 K HA 0.392 4.712 4.320 -0.000 0.000 0.204 228 K C 1.294 177.913 176.600 0.031 0.000 1.036 228 K CA 0.228 56.529 56.287 0.023 0.000 0.965 228 K CB 0.188 32.698 32.500 0.018 0.000 0.804 228 K HN 0.304 nan 8.250 nan 0.000 0.454 229 L N 1.441 122.685 121.223 0.034 0.000 2.319 229 L HA 0.122 4.461 4.340 -0.000 0.000 0.280 229 L C 0.948 177.858 176.870 0.066 0.000 1.099 229 L CA -0.352 54.516 54.840 0.046 0.000 0.828 229 L CB 1.377 43.460 42.059 0.039 0.000 1.150 229 L HN 0.309 nan 8.230 nan 0.000 0.442 230 A N 4.338 127.217 122.820 0.099 0.000 1.933 230 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 230 A C 0.854 178.543 177.584 0.176 0.000 1.175 230 A CA 1.553 53.689 52.037 0.165 0.000 0.628 230 A CB -0.123 19.001 19.000 0.207 0.000 0.814 230 A HN 0.838 nan 8.150 nan 0.000 0.444 231 A N -3.807 119.083 122.820 0.117 0.000 2.540 231 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 231 A C -0.446 177.148 177.584 0.018 0.000 1.083 231 A CA 0.362 52.398 52.037 -0.001 0.000 0.650 231 A CB 0.225 19.131 19.000 -0.158 0.000 1.292 231 A HN 0.692 nan 8.150 nan 0.000 0.435 232 T N -0.283 114.244 114.554 -0.044 0.000 2.843 232 T HA 0.581 4.930 4.350 -0.000 0.000 0.302 232 T C -1.779 172.843 174.700 -0.130 0.000 1.232 232 T CA -0.411 61.670 62.100 -0.032 0.000 1.009 232 T CB 0.966 69.824 68.868 -0.018 0.000 1.254 232 T HN 0.728 nan 8.240 nan 0.000 0.504 233 I N 3.152 123.581 120.570 -0.235 0.000 2.359 233 I HA 0.524 4.694 4.170 -0.000 0.000 0.284 233 I C 0.615 176.481 176.117 -0.418 0.000 1.018 233 I CA -0.858 60.171 61.300 -0.451 0.000 1.173 233 I CB 0.355 37.769 38.000 -0.976 0.000 1.326 233 I HN 0.768 nan 8.210 nan 0.000 0.462 234 A N 7.284 129.961 122.820 -0.238 0.000 2.328 234 A HA 0.518 4.838 4.320 -0.000 0.000 0.284 234 A C 0.352 177.867 177.584 -0.115 0.000 1.160 234 A CA -0.480 51.473 52.037 -0.141 0.000 0.818 234 A CB 0.589 19.533 19.000 -0.092 0.000 1.087 234 A HN 0.723 nan 8.150 nan 0.000 0.504 235 Q N 0.669 120.451 119.800 -0.030 0.000 2.318 235 Q HA 0.490 4.830 4.340 -0.000 0.000 0.222 235 Q C -0.964 175.009 176.000 -0.044 0.000 1.003 235 Q CA -0.215 55.604 55.803 0.026 0.000 0.936 235 Q CB 0.918 29.781 28.738 0.208 0.000 1.204 235 Q HN 0.674 nan 8.270 nan 0.000 0.524 236 L N 2.112 123.291 121.223 -0.072 0.000 2.495 236 L HA 0.244 4.583 4.340 -0.000 0.000 0.248 236 L C -1.799 174.940 176.870 -0.218 0.000 1.229 236 L CA -1.519 53.241 54.840 -0.132 0.000 0.942 236 L CB 0.949 42.956 42.059 -0.086 0.000 1.242 236 L HN 0.417 nan 8.230 nan 0.000 0.484 237 P HA -0.227 nan 4.420 nan 0.000 0.216 237 P C 1.036 178.115 177.300 -0.367 0.000 1.150 237 P CA 1.488 64.189 63.100 -0.665 0.000 0.837 237 P CB 0.200 31.062 31.700 -1.397 0.000 0.786 238 D N 0.043 120.281 120.400 -0.269 0.000 2.123 238 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 238 D C 1.780 178.007 176.300 -0.122 0.000 0.992 238 D CA 1.137 55.039 54.000 -0.164 0.000 0.833 238 D CB -0.643 40.080 40.800 -0.128 0.000 0.954 238 D HN 0.180 nan 8.370 nan 0.000 0.455 239 Q N 0.141 119.871 119.800 -0.116 0.000 2.224 239 Q HA -0.029 4.310 4.340 -0.000 0.000 0.203 239 Q C 2.675 178.630 176.000 -0.076 0.000 0.970 239 Q CA 0.520 56.273 55.803 -0.082 0.000 0.865 239 Q CB 0.093 28.791 28.738 -0.067 0.000 0.922 239 Q HN 0.532 nan 8.270 nan 0.000 0.445 240 I N -0.198 120.318 120.570 -0.089 0.000 2.202 240 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 240 I C 2.344 178.430 176.117 -0.052 0.000 1.091 240 I CA 1.200 62.464 61.300 -0.060 0.000 1.368 240 I CB -0.587 37.385 38.000 -0.047 0.000 1.058 240 I HN 0.202 nan 8.210 nan 0.000 0.410 241 G N 0.466 109.228 108.800 -0.064 0.000 2.418 241 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 241 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 241 G C 1.863 176.733 174.900 -0.050 0.000 1.158 241 G CA 0.850 45.924 45.100 -0.043 0.000 0.771 241 G HN 0.482 nan 8.290 nan 0.000 0.545 242 A N 0.881 123.665 122.820 -0.059 0.000 1.858 242 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 242 A C 2.236 179.777 177.584 -0.072 0.000 1.190 242 A CA 2.407 54.410 52.037 -0.057 0.000 0.617 242 A CB -0.470 18.497 19.000 -0.055 0.000 0.827 242 A HN 0.324 nan 8.150 nan 0.000 0.443 243 K N -0.043 120.309 120.400 -0.081 0.000 2.152 243 K HA -0.073 4.246 4.320 -0.000 0.000 0.206 243 K C 1.846 178.371 176.600 -0.124 0.000 1.048 243 K CA 1.647 57.864 56.287 -0.117 0.000 0.933 243 K CB -0.899 31.539 32.500 -0.103 0.000 0.721 243 K HN 0.372 nan 8.250 nan 0.000 0.447 244 G N -0.407 108.345 108.800 -0.079 0.000 2.421 244 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 244 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 244 G C 1.530 176.380 174.900 -0.084 0.000 1.171 244 G CA 0.935 45.997 45.100 -0.062 0.000 0.775 244 G HN 0.198 nan 8.290 nan 0.000 0.543 245 V N 0.641 120.502 119.914 -0.089 0.000 2.343 245 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 245 V C 2.641 178.657 176.094 -0.129 0.000 1.051 245 V CA 2.112 64.341 62.300 -0.119 0.000 1.036 245 V CB -0.204 31.565 31.823 -0.090 0.000 0.654 245 V HN 0.505 nan 8.190 nan 0.000 0.451 246 E N 0.034 120.172 120.200 -0.104 0.000 2.106 246 E HA -0.207 4.142 4.350 -0.000 0.000 0.192 246 E C 2.194 178.719 176.600 -0.125 0.000 0.984 246 E CA 1.830 58.171 56.400 -0.097 0.000 0.806 246 E CB -0.055 29.579 29.700 -0.110 0.000 0.750 246 E HN 0.615 nan 8.360 nan 0.000 0.458 247 T N 0.668 115.123 114.554 -0.166 0.000 2.867 247 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 247 T C 1.845 176.503 174.700 -0.070 0.000 1.057 247 T CA 1.098 63.111 62.100 -0.145 0.000 1.136 247 T CB -0.176 68.610 68.868 -0.135 0.000 0.874 247 T HN 0.291 nan 8.240 nan 0.000 0.466 248 A N 1.769 124.531 122.820 -0.096 0.000 1.902 248 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 248 A C 2.086 179.602 177.584 -0.113 0.000 1.181 248 A CA 2.061 54.031 52.037 -0.112 0.000 0.623 248 A CB -0.866 18.027 19.000 -0.179 0.000 0.818 248 A HN 0.517 nan 8.150 nan 0.000 0.443 249 D N -0.371 119.955 120.400 -0.124 0.000 2.104 249 D HA -0.184 4.455 4.640 -0.000 0.000 0.194 249 D C 1.897 178.225 176.300 0.048 0.000 0.994 249 D CA 1.658 55.662 54.000 0.006 0.000 0.830 249 D CB -0.009 40.848 40.800 0.096 0.000 0.959 249 D HN 0.224 nan 8.370 nan 0.000 0.452 250 K N 0.148 120.554 120.400 0.011 0.000 2.103 250 K HA -0.077 4.242 4.320 -0.000 0.000 0.207 250 K C 2.327 178.946 176.600 0.032 0.000 1.048 250 K CA 0.631 56.931 56.287 0.021 0.000 0.930 250 K CB -0.759 31.744 32.500 0.005 0.000 0.716 250 K HN 0.207 nan 8.250 nan 0.000 0.444 251 V N 2.007 121.936 119.914 0.024 0.000 2.343 251 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 251 V C 2.417 178.532 176.094 0.034 0.000 1.051 251 V CA 1.442 63.760 62.300 0.030 0.000 1.036 251 V CB -0.463 31.373 31.823 0.021 0.000 0.654 251 V HN 0.209 nan 8.190 nan 0.000 0.451 252 L N -0.598 120.648 121.223 0.039 0.000 2.275 252 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 252 L C 2.020 178.933 176.870 0.072 0.000 1.119 252 L CA 1.267 56.147 54.840 0.066 0.000 0.790 252 L CB -0.416 41.712 42.059 0.115 0.000 0.919 252 L HN 0.296 nan 8.230 nan 0.000 0.443 253 K N -0.007 120.433 120.400 0.066 0.000 2.437 253 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 253 K C 1.060 177.683 176.600 0.038 0.000 1.024 253 K CA 0.470 56.789 56.287 0.052 0.000 1.148 253 K CB 0.315 32.846 32.500 0.051 0.000 0.860 253 K HN 0.303 nan 8.250 nan 0.000 0.515 254 G N 1.562 110.385 108.800 0.037 0.000 2.143 254 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.248 254 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.248 254 G C -0.304 174.615 174.900 0.032 0.000 0.991 254 G CA -0.044 45.074 45.100 0.031 0.000 0.689 254 G HN 0.292 nan 8.290 nan 0.000 0.522 255 E N -0.171 120.051 120.200 0.036 0.000 2.283 255 E HA 0.468 4.818 4.350 -0.000 0.000 0.267 255 E C 0.118 176.745 176.600 0.046 0.000 1.045 255 E CA -0.539 55.885 56.400 0.040 0.000 0.884 255 E CB 1.160 30.885 29.700 0.043 0.000 1.106 255 E HN 0.253 nan 8.360 nan 0.000 0.408 256 K N 1.031 121.460 120.400 0.048 0.000 2.211 256 K HA 0.239 4.559 4.320 -0.000 0.000 0.275 256 K C -0.312 176.334 176.600 0.078 0.000 1.024 256 K CA -0.446 55.872 56.287 0.052 0.000 0.887 256 K CB 1.197 33.719 32.500 0.038 0.000 1.084 256 K HN 0.287 nan 8.250 nan 0.000 0.463 257 V N 0.350 120.322 119.914 0.097 0.000 2.834 257 V HA 0.378 4.498 4.120 -0.000 0.000 0.313 257 V C -0.116 176.031 176.094 0.088 0.000 1.060 257 V CA -1.071 61.334 62.300 0.174 0.000 0.989 257 V CB 1.438 33.405 31.823 0.241 0.000 1.041 257 V HN 0.697 nan 8.190 nan 0.000 0.459 258 Q N 1.673 121.469 119.800 -0.007 0.000 2.492 258 Q HA 0.442 4.782 4.340 -0.000 0.000 0.238 258 Q C 1.428 177.279 176.000 -0.248 0.000 1.045 258 Q CA 0.075 55.716 55.803 -0.271 0.000 0.934 258 Q CB 0.913 29.287 28.738 -0.607 0.000 1.276 258 Q HN 0.980 nan 8.270 nan 0.000 0.521 259 A N 1.878 124.593 122.820 -0.175 0.000 1.930 259 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 259 A C 0.411 177.949 177.584 -0.077 0.000 1.175 259 A CA 1.339 53.329 52.037 -0.078 0.000 0.627 259 A CB 0.212 19.187 19.000 -0.042 0.000 0.815 259 A HN 0.556 nan 8.150 nan 0.000 0.443 260 K N -2.089 118.190 120.400 -0.200 0.000 2.426 260 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 260 K C -1.953 174.430 176.600 -0.361 0.000 0.941 260 K CA -0.466 55.739 56.287 -0.136 0.000 0.808 260 K CB 1.920 34.413 32.500 -0.011 0.000 1.265 260 K HN 0.179 nan 8.250 nan 0.000 0.432 261 Y N 1.606 121.906 120.300 -0.000 0.000 2.705 261 Y HA 0.251 4.801 4.550 -0.000 0.000 0.355 261 Y C -2.340 173.550 175.900 -0.016 0.000 1.039 261 Y CA -2.412 55.684 58.100 -0.007 0.000 1.233 261 Y CB 0.921 39.371 38.460 -0.016 0.000 1.103 261 Y HN 0.355 nan 8.280 nan 0.000 0.624 262 P HA 0.024 nan 4.420 nan 0.000 0.266 262 P C -0.104 177.245 177.300 0.082 0.000 1.215 262 P CA 0.213 63.362 63.100 0.081 0.000 0.763 262 P CB 0.786 32.531 31.700 0.074 0.000 0.806 263 V N 3.850 123.802 119.914 0.064 0.000 2.649 263 V HA 0.076 4.195 4.120 -0.000 0.000 0.292 263 V C 0.954 177.074 176.094 0.044 0.000 1.055 263 V CA -0.170 62.156 62.300 0.043 0.000 1.023 263 V CB 0.774 32.608 31.823 0.020 0.000 0.992 263 V HN 0.511 nan 8.190 nan 0.000 0.480 264 D N 2.637 123.053 120.400 0.026 0.000 2.361 264 D HA 0.409 5.049 4.640 -0.000 0.000 0.239 264 D C -0.568 175.736 176.300 0.007 0.000 1.200 264 D CA 0.105 54.116 54.000 0.020 0.000 0.915 264 D CB 0.893 41.697 40.800 0.007 0.000 1.170 264 D HN 0.320 nan 8.370 nan 0.000 0.444 265 L N -0.652 120.569 121.223 -0.004 0.000 2.403 265 L HA 0.636 4.976 4.340 -0.000 0.000 0.253 265 L C -0.715 176.117 176.870 -0.062 0.000 1.045 265 L CA -1.191 53.626 54.840 -0.038 0.000 0.845 265 L CB 0.963 42.992 42.059 -0.050 0.000 1.447 265 L HN 0.342 nan 8.230 nan 0.000 0.411 266 K N 0.472 120.815 120.400 -0.095 0.000 2.318 266 K HA 0.788 5.108 4.320 -0.000 0.000 0.249 266 K C -1.192 175.328 176.600 -0.133 0.000 0.942 266 K CA -0.778 55.451 56.287 -0.096 0.000 0.808 266 K CB 2.183 34.636 32.500 -0.079 0.000 1.189 266 K HN 0.642 nan 8.250 nan 0.000 0.428 267 L N 3.376 124.522 121.223 -0.128 0.000 2.361 267 L HA 0.313 4.653 4.340 -0.000 0.000 0.278 267 L C -1.256 175.509 176.870 -0.176 0.000 1.113 267 L CA -0.027 54.711 54.840 -0.172 0.000 0.849 267 L CB 1.095 43.043 42.059 -0.186 0.000 1.155 267 L HN 0.560 nan 8.230 nan 0.000 0.452 268 V N 6.895 126.701 119.914 -0.180 0.000 2.328 268 V HA 0.485 4.605 4.120 -0.000 0.000 0.278 268 V C 0.101 176.092 176.094 -0.171 0.000 1.021 268 V CA -0.246 61.967 62.300 -0.144 0.000 0.838 268 V CB 1.145 32.905 31.823 -0.104 0.000 0.999 268 V HN 0.716 nan 8.190 nan 0.000 0.447 269 V N 1.996 121.811 119.914 -0.165 0.000 3.166 269 V HA 0.634 4.754 4.120 -0.000 0.000 0.317 269 V C 0.002 176.060 176.094 -0.060 0.000 1.136 269 V CA -1.314 60.898 62.300 -0.145 0.000 1.035 269 V CB 1.872 33.578 31.823 -0.196 0.000 1.110 269 V HN 0.673 nan 8.190 nan 0.000 0.450 270 K N 1.441 121.831 120.400 -0.018 0.000 2.412 270 K HA 0.383 4.702 4.320 -0.000 0.000 0.284 270 K C -0.517 176.081 176.600 -0.003 0.000 1.046 270 K CA 0.474 56.760 56.287 -0.002 0.000 0.999 270 K CB 0.067 32.577 32.500 0.017 0.000 0.941 270 K HN 0.877 nan 8.250 nan 0.000 0.474 271 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 271 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481