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 2gx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGVKI LLINPVDSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIAGTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVEVADK 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 0.009 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 2 D N 1.533 121.946 120.400 0.021 0.000 2.341 2 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 2 D C -0.390 176.027 176.300 0.195 0.000 1.106 2 D CA 0.312 54.381 54.000 0.115 0.000 0.905 2 D CB 1.275 42.184 40.800 0.182 0.000 1.202 2 D HN 0.267 nan 8.370 nan 0.000 0.426 3 T N 1.769 116.406 114.554 0.138 0.000 2.794 3 T HA 0.498 4.847 4.350 -0.000 0.000 0.280 3 T C 0.464 175.199 174.700 0.057 0.000 0.987 3 T CA -0.489 61.670 62.100 0.100 0.000 0.993 3 T CB 0.634 69.533 68.868 0.052 0.000 0.939 3 T HN 0.129 nan 8.240 nan 0.000 0.449 4 I N 2.493 123.070 120.570 0.012 0.000 2.412 4 I HA 0.598 4.768 4.170 -0.000 0.000 0.296 4 I C 0.375 176.471 176.117 -0.036 0.000 0.987 4 I CA -1.013 60.243 61.300 -0.073 0.000 1.180 4 I CB 1.475 39.357 38.000 -0.197 0.000 1.340 4 I HN 0.623 nan 8.210 nan 0.000 0.455 5 A N 6.598 129.398 122.820 -0.033 0.000 2.301 5 A HA 0.723 5.043 4.320 -0.000 0.000 0.312 5 A C -0.985 176.583 177.584 -0.026 0.000 1.182 5 A CA -0.427 51.597 52.037 -0.021 0.000 0.826 5 A CB 1.076 20.068 19.000 -0.013 0.000 1.134 5 A HN 0.592 nan 8.150 nan 0.000 0.501 6 L N 3.517 124.728 121.223 -0.020 0.000 2.319 6 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 6 L C -1.118 175.742 176.870 -0.016 0.000 1.005 6 L CA -0.226 54.604 54.840 -0.018 0.000 0.828 6 L CB 1.688 43.738 42.059 -0.015 0.000 1.227 6 L HN 0.346 nan 8.230 nan 0.000 0.415 7 V N 6.315 126.218 119.914 -0.018 0.000 2.311 7 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 7 V C -0.285 175.782 176.094 -0.045 0.000 1.022 7 V CA -0.516 61.768 62.300 -0.028 0.000 0.830 7 V CB 1.540 33.350 31.823 -0.022 0.000 1.012 7 V HN 0.600 nan 8.190 nan 0.000 0.452 8 V N 5.436 125.308 119.914 -0.070 0.000 2.513 8 V HA 0.365 4.485 4.120 -0.000 0.000 0.299 8 V C 1.416 177.374 176.094 -0.226 0.000 1.035 8 V CA 0.598 62.816 62.300 -0.136 0.000 0.889 8 V CB 2.451 34.223 31.823 -0.086 0.000 0.988 8 V HN 0.993 nan 8.190 nan 0.000 0.440 9 S N 4.273 119.733 115.700 -0.400 0.000 2.374 9 S HA -0.084 4.385 4.470 -0.000 0.000 0.227 9 S C 0.864 175.292 174.600 -0.287 0.000 1.037 9 S CA 1.541 59.527 58.200 -0.357 0.000 1.024 9 S CB -0.234 62.688 63.200 -0.463 0.000 0.861 9 S HN 1.124 nan 8.310 nan 0.000 0.456 10 T N -1.043 113.287 114.554 -0.373 0.000 2.886 10 T HA 0.538 4.888 4.350 -0.000 0.000 0.330 10 T C -0.735 173.937 174.700 -0.047 0.000 1.488 10 T CA -0.753 61.259 62.100 -0.146 0.000 1.054 10 T CB 1.188 70.025 68.868 -0.052 0.000 1.348 10 T HN 0.169 nan 8.240 nan 0.000 0.489 11 L N 3.136 124.374 121.223 0.025 0.000 2.857 11 L HA 0.424 4.764 4.340 -0.000 0.000 0.249 11 L C 1.963 178.888 176.870 0.092 0.000 1.172 11 L CA -0.075 54.813 54.840 0.081 0.000 0.980 11 L CB 0.029 42.116 42.059 0.047 0.000 1.299 11 L HN 0.648 nan 8.230 nan 0.000 0.535 12 N N 0.980 119.734 118.700 0.091 0.000 2.449 12 N HA -0.055 4.685 4.740 -0.000 0.000 0.191 12 N C 0.057 175.636 175.510 0.116 0.000 1.161 12 N CA 0.065 53.167 53.050 0.086 0.000 0.863 12 N CB 0.385 38.912 38.487 0.067 0.000 0.980 12 N HN 0.210 nan 8.380 nan 0.000 0.458 13 N N 0.417 119.222 118.700 0.176 0.000 2.399 13 N HA 0.271 5.011 4.740 -0.000 0.000 0.284 13 N C -2.125 173.481 175.510 0.161 0.000 1.025 13 N CA -1.989 51.173 53.050 0.188 0.000 0.885 13 N CB 2.022 40.691 38.487 0.303 0.000 1.339 13 N HN -0.171 nan 8.380 nan 0.000 0.487 14 P HA -0.110 nan 4.420 nan 0.000 0.217 14 P C 1.308 178.625 177.300 0.028 0.000 1.148 14 P CA 0.931 64.066 63.100 0.057 0.000 0.828 14 P CB 0.011 31.735 31.700 0.041 0.000 0.783 15 F N -0.446 119.413 119.950 -0.152 0.000 2.120 15 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 15 F C 1.851 177.453 175.800 -0.331 0.000 1.095 15 F CA 1.657 59.474 58.000 -0.305 0.000 1.249 15 F CB -0.659 38.035 39.000 -0.509 0.000 0.995 15 F HN -0.229 nan 8.300 nan 0.000 0.480 16 F N -0.537 119.472 119.950 0.099 0.000 2.293 16 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 16 F C 2.240 178.003 175.800 -0.062 0.000 1.089 16 F CA 0.873 58.877 58.000 0.007 0.000 1.377 16 F CB -1.145 37.909 39.000 0.090 0.000 1.051 16 F HN -0.226 nan 8.300 nan 0.000 0.511 17 V N -1.064 118.912 119.914 0.104 0.000 2.392 17 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 17 V C 2.338 178.408 176.094 -0.039 0.000 1.059 17 V CA 2.157 64.478 62.300 0.034 0.000 1.051 17 V CB -0.931 30.910 31.823 0.030 0.000 0.658 17 V HN 0.279 nan 8.190 nan 0.000 0.455 18 S N -0.383 115.246 115.700 -0.119 0.000 2.371 18 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 18 S C 1.888 176.368 174.600 -0.200 0.000 1.029 18 S CA 1.471 59.568 58.200 -0.171 0.000 0.978 18 S CB -0.324 62.733 63.200 -0.238 0.000 0.833 18 S HN 0.521 nan 8.310 nan 0.000 0.466 19 L N 2.036 123.090 121.223 -0.281 0.000 1.990 19 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 19 L C 2.455 179.279 176.870 -0.077 0.000 1.072 19 L CA 1.904 56.621 54.840 -0.204 0.000 0.755 19 L CB -0.382 41.579 42.059 -0.164 0.000 0.889 19 L HN 0.238 nan 8.230 nan 0.000 0.432 20 K N -0.494 119.892 120.400 -0.024 0.000 2.044 20 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 20 K C 1.692 178.276 176.600 -0.027 0.000 1.049 20 K CA 2.196 58.477 56.287 -0.010 0.000 0.927 20 K CB -0.268 32.240 32.500 0.013 0.000 0.713 20 K HN 0.408 nan 8.250 nan 0.000 0.443 21 D N -0.190 120.187 120.400 -0.040 0.000 2.117 21 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 21 D C 1.861 178.135 176.300 -0.044 0.000 0.987 21 D CA 1.475 55.452 54.000 -0.038 0.000 0.829 21 D CB -0.528 40.246 40.800 -0.043 0.000 0.961 21 D HN 0.523 nan 8.370 nan 0.000 0.460 22 G N 0.665 109.427 108.800 -0.063 0.000 2.402 22 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 22 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 22 G C 1.723 176.594 174.900 -0.049 0.000 1.162 22 G CA 1.167 46.230 45.100 -0.062 0.000 0.777 22 G HN 0.394 nan 8.290 nan 0.000 0.539 23 A N 0.291 123.083 122.820 -0.047 0.000 1.877 23 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 23 A C 2.314 179.884 177.584 -0.023 0.000 1.186 23 A CA 2.290 54.304 52.037 -0.039 0.000 0.620 23 A CB -0.520 18.459 19.000 -0.036 0.000 0.822 23 A HN 0.407 nan 8.150 nan 0.000 0.443 24 Q N 0.043 119.832 119.800 -0.017 0.000 2.061 24 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 24 Q C 2.050 178.050 176.000 0.000 0.000 0.984 24 Q CA 2.452 58.252 55.803 -0.004 0.000 0.846 24 Q CB -0.310 28.425 28.738 -0.005 0.000 0.902 24 Q HN 0.653 nan 8.270 nan 0.000 0.421 25 K N -0.364 120.031 120.400 -0.009 0.000 2.063 25 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 25 K C 1.972 178.573 176.600 0.001 0.000 1.048 25 K CA 1.716 57.999 56.287 -0.007 0.000 0.928 25 K CB -0.167 32.323 32.500 -0.017 0.000 0.713 25 K HN 0.178 nan 8.250 nan 0.000 0.442 26 E N 0.121 120.320 120.200 -0.003 0.000 2.107 26 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 26 E C 1.622 178.249 176.600 0.044 0.000 0.982 26 E CA 1.327 57.731 56.400 0.007 0.000 0.809 26 E CB -0.203 29.487 29.700 -0.016 0.000 0.756 26 E HN 0.383 nan 8.360 nan 0.000 0.459 27 A N 1.010 123.859 122.820 0.048 0.000 1.883 27 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 27 A C 1.898 179.548 177.584 0.110 0.000 1.186 27 A CA 1.968 54.073 52.037 0.112 0.000 0.624 27 A CB -0.880 18.166 19.000 0.077 0.000 0.822 27 A HN 0.292 nan 8.150 nan 0.000 0.444 28 D N -0.417 120.016 120.400 0.055 0.000 2.116 28 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 28 D C 1.887 178.201 176.300 0.024 0.000 0.998 28 D CA 1.811 55.830 54.000 0.031 0.000 0.836 28 D CB -0.299 40.510 40.800 0.015 0.000 0.951 28 D HN 0.655 nan 8.370 nan 0.000 0.449 29 K N 0.416 120.832 120.400 0.027 0.000 2.057 29 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 29 K C 1.905 178.518 176.600 0.020 0.000 1.050 29 K CA 0.717 57.014 56.287 0.017 0.000 0.935 29 K CB -0.083 32.425 32.500 0.014 0.000 0.715 29 K HN 0.129 nan 8.250 nan 0.000 0.439 30 L N 0.139 121.399 121.223 0.062 0.000 2.591 30 L HA 0.157 4.497 4.340 -0.000 0.000 0.228 30 L C 0.786 177.605 176.870 -0.086 0.000 1.133 30 L CA 0.407 55.285 54.840 0.063 0.000 0.880 30 L CB 0.256 42.450 42.059 0.226 0.000 1.033 30 L HN 0.600 nan 8.230 nan 0.000 0.450 31 G N -0.745 108.011 108.800 -0.074 0.000 2.160 31 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 31 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 31 G C -0.236 174.499 174.900 -0.274 0.000 1.022 31 G CA -0.300 44.699 45.100 -0.169 0.000 0.741 31 G HN 0.267 nan 8.290 nan 0.000 0.508 32 Y N -0.120 120.174 120.300 -0.010 0.000 2.419 32 Y HA 0.523 5.073 4.550 -0.000 0.000 0.328 32 Y C 0.777 176.672 175.900 -0.008 0.000 1.162 32 Y CA -1.115 56.979 58.100 -0.009 0.000 1.174 32 Y CB 0.968 39.422 38.460 -0.010 0.000 1.228 32 Y HN 0.102 nan 8.280 nan 0.000 0.473 33 N N 2.142 120.947 118.700 0.176 0.000 2.488 33 N HA 0.187 4.927 4.740 -0.000 0.000 0.274 33 N C -1.697 173.870 175.510 0.094 0.000 1.111 33 N CA -0.251 52.859 53.050 0.101 0.000 0.974 33 N CB 0.850 39.377 38.487 0.068 0.000 1.089 33 N HN 0.503 nan 8.380 nan 0.000 0.465 34 L N 4.935 126.192 121.223 0.057 0.000 2.298 34 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 34 L C -0.990 175.890 176.870 0.017 0.000 1.013 34 L CA -0.615 54.241 54.840 0.028 0.000 0.824 34 L CB 1.454 43.523 42.059 0.017 0.000 1.221 34 L HN 0.168 nan 8.230 nan 0.000 0.418 35 V N 6.314 126.234 119.914 0.010 0.000 2.364 35 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 35 V C -0.219 175.874 176.094 -0.002 0.000 1.036 35 V CA -0.564 61.739 62.300 0.005 0.000 0.880 35 V CB 1.484 33.310 31.823 0.006 0.000 0.991 35 V HN 0.491 nan 8.190 nan 0.000 0.460 36 V N 7.369 127.282 119.914 -0.001 0.000 2.333 36 V HA 0.424 4.544 4.120 -0.000 0.000 0.274 36 V C -0.038 176.052 176.094 -0.007 0.000 1.028 36 V CA -0.368 61.929 62.300 -0.005 0.000 0.851 36 V CB 1.289 33.111 31.823 -0.002 0.000 1.000 36 V HN 0.599 nan 8.190 nan 0.000 0.456 37 L N 3.960 125.176 121.223 -0.012 0.000 2.296 37 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 37 L C -0.364 176.491 176.870 -0.024 0.000 1.023 37 L CA -0.541 54.290 54.840 -0.014 0.000 0.812 37 L CB 1.930 43.980 42.059 -0.013 0.000 1.223 37 L HN 0.542 nan 8.230 nan 0.000 0.421 38 D N 1.294 121.681 120.400 -0.023 0.000 2.313 38 D HA 0.142 4.782 4.640 -0.000 0.000 0.239 38 D C 0.660 176.938 176.300 -0.037 0.000 1.142 38 D CA -0.077 53.903 54.000 -0.033 0.000 0.847 38 D CB 1.636 42.424 40.800 -0.019 0.000 1.082 38 D HN 0.354 nan 8.370 nan 0.000 0.480 39 S N 2.622 118.288 115.700 -0.056 0.000 2.522 39 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 39 S C 0.538 175.113 174.600 -0.041 0.000 0.986 39 S CA 0.106 58.277 58.200 -0.049 0.000 0.929 39 S CB -0.224 62.938 63.200 -0.062 0.000 0.769 39 S HN 0.698 nan 8.310 nan 0.000 0.529 40 Q N 0.942 120.716 119.800 -0.043 0.000 2.457 40 Q HA -0.213 4.127 4.340 -0.000 0.000 0.283 40 Q C -0.503 175.485 176.000 -0.021 0.000 1.234 40 Q CA 0.317 56.105 55.803 -0.025 0.000 0.877 40 Q CB -1.865 26.865 28.738 -0.013 0.000 1.250 40 Q HN 0.401 nan 8.270 nan 0.000 0.481 41 N N -0.327 118.351 118.700 -0.037 0.000 2.714 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 41 N C -0.922 174.579 175.510 -0.014 0.000 1.117 41 N CA 1.499 54.536 53.050 -0.021 0.000 0.719 41 N CB -0.771 37.720 38.487 0.007 0.000 1.081 41 N HN 0.597 nan 8.380 nan 0.000 0.557 42 N N 0.008 118.696 118.700 -0.020 0.000 2.483 42 N HA 0.362 5.102 4.740 -0.000 0.000 0.267 42 N C -1.924 173.576 175.510 -0.016 0.000 0.998 42 N CA -1.966 51.076 53.050 -0.014 0.000 0.918 42 N CB 1.628 40.108 38.487 -0.012 0.000 1.215 42 N HN -0.195 nan 8.380 nan 0.000 0.500 43 P HA -0.084 nan 4.420 nan 0.000 0.216 43 P C 0.883 178.177 177.300 -0.011 0.000 1.150 43 P CA 1.343 64.436 63.100 -0.012 0.000 0.837 43 P CB 0.293 31.988 31.700 -0.009 0.000 0.786 44 A N -0.365 122.449 122.820 -0.009 0.000 1.902 44 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 44 A C 2.290 179.868 177.584 -0.009 0.000 1.181 44 A CA 2.159 54.191 52.037 -0.008 0.000 0.623 44 A CB -1.142 17.854 19.000 -0.007 0.000 0.818 44 A HN 0.049 nan 8.150 nan 0.000 0.443 45 K N 0.201 120.594 120.400 -0.011 0.000 2.026 45 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 45 K C 2.009 178.600 176.600 -0.015 0.000 1.048 45 K CA 1.916 58.195 56.287 -0.012 0.000 0.929 45 K CB -0.323 32.168 32.500 -0.015 0.000 0.713 45 K HN 0.614 nan 8.250 nan 0.000 0.439 46 E N -0.185 120.004 120.200 -0.018 0.000 2.058 46 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 46 E C 1.915 178.506 176.600 -0.014 0.000 0.997 46 E CA 1.413 57.801 56.400 -0.020 0.000 0.801 46 E CB -0.189 29.497 29.700 -0.023 0.000 0.746 46 E HN 0.242 nan 8.360 nan 0.000 0.450 47 L N 0.976 122.193 121.223 -0.011 0.000 2.017 47 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 47 L C 2.348 179.213 176.870 -0.007 0.000 1.073 47 L CA 2.328 57.163 54.840 -0.008 0.000 0.745 47 L CB -0.920 41.135 42.059 -0.006 0.000 0.894 47 L HN 0.197 nan 8.230 nan 0.000 0.432 48 A N -0.409 122.407 122.820 -0.007 0.000 1.883 48 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 48 A C 2.108 179.688 177.584 -0.006 0.000 1.186 48 A CA 2.038 54.071 52.037 -0.006 0.000 0.624 48 A CB -0.866 18.131 19.000 -0.006 0.000 0.822 48 A HN 0.620 nan 8.150 nan 0.000 0.444 49 N N 0.007 118.702 118.700 -0.008 0.000 2.120 49 N HA -0.111 4.628 4.740 -0.000 0.000 0.188 49 N C 1.686 177.192 175.510 -0.007 0.000 1.024 49 N CA 1.577 54.622 53.050 -0.009 0.000 0.852 49 N CB -0.599 37.880 38.487 -0.013 0.000 1.003 49 N HN 0.265 nan 8.380 nan 0.000 0.424 50 V N 1.542 121.452 119.914 -0.007 0.000 2.358 50 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 50 V C 2.296 178.388 176.094 -0.003 0.000 1.047 50 V CA 1.462 63.759 62.300 -0.005 0.000 1.035 50 V CB -0.524 31.296 31.823 -0.005 0.000 0.658 50 V HN 0.317 nan 8.190 nan 0.000 0.452 51 Q N -0.324 119.475 119.800 -0.003 0.000 2.061 51 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 51 Q C 2.140 178.140 176.000 -0.001 0.000 0.984 51 Q CA 2.072 57.874 55.803 -0.002 0.000 0.846 51 Q CB -0.327 28.410 28.738 -0.002 0.000 0.902 51 Q HN 0.693 nan 8.270 nan 0.000 0.421 52 D N 0.531 120.930 120.400 -0.002 0.000 2.104 52 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 52 D C 1.737 178.037 176.300 0.000 0.000 0.994 52 D CA 1.222 55.222 54.000 -0.001 0.000 0.830 52 D CB -0.155 40.644 40.800 -0.002 0.000 0.959 52 D HN 0.187 nan 8.370 nan 0.000 0.452 53 L N 0.029 121.252 121.223 -0.001 0.000 2.093 53 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 53 L C 2.733 179.604 176.870 0.002 0.000 1.085 53 L CA 1.568 56.408 54.840 0.000 0.000 0.755 53 L CB -0.921 41.136 42.059 -0.002 0.000 0.904 53 L HN 0.246 nan 8.230 nan 0.000 0.435 54 T N -2.393 112.162 114.554 0.001 0.000 2.833 54 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 54 T C 1.735 176.437 174.700 0.004 0.000 1.054 54 T CA 1.305 63.406 62.100 0.002 0.000 1.135 54 T CB -0.820 68.049 68.868 0.002 0.000 0.869 54 T HN 0.280 nan 8.240 nan 0.000 0.466 55 V N -0.169 119.747 119.914 0.003 0.000 2.871 55 V HA 0.215 4.335 4.120 -0.000 0.000 0.256 55 V C 2.415 178.512 176.094 0.005 0.000 1.082 55 V CA 0.773 63.075 62.300 0.004 0.000 1.105 55 V CB -0.940 30.884 31.823 0.003 0.000 0.713 55 V HN 0.315 nan 8.190 nan 0.000 0.473 56 R N 1.336 121.839 120.500 0.005 0.000 2.307 56 R HA 0.279 4.619 4.340 -0.000 0.000 0.199 56 R C 1.601 177.906 176.300 0.009 0.000 1.000 56 R CA 0.659 56.764 56.100 0.007 0.000 1.023 56 R CB -0.448 29.855 30.300 0.007 0.000 0.908 56 R HN 0.761 nan 8.270 nan 0.000 0.473 57 G N 1.650 110.455 108.800 0.009 0.000 2.314 57 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.292 57 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.292 57 G C 0.289 175.198 174.900 0.014 0.000 1.059 57 G CA 0.275 45.382 45.100 0.011 0.000 0.982 57 G HN 0.286 nan 8.290 nan 0.000 0.505 58 V N -2.889 117.032 119.914 0.012 0.000 2.999 58 V HA 0.473 4.593 4.120 -0.000 0.000 0.307 58 V C 1.515 177.617 176.094 0.013 0.000 1.084 58 V CA 0.342 62.651 62.300 0.013 0.000 1.155 58 V CB 1.026 32.852 31.823 0.005 0.000 0.975 58 V HN 0.148 nan 8.190 nan 0.000 0.490 59 K N 2.000 122.410 120.400 0.017 0.000 2.186 59 K HA 0.367 4.687 4.320 -0.000 0.000 0.202 59 K C 0.229 176.825 176.600 -0.007 0.000 1.052 59 K CA 0.889 57.187 56.287 0.017 0.000 0.965 59 K CB 0.020 32.548 32.500 0.047 0.000 0.746 59 K HN 0.651 nan 8.250 nan 0.000 0.457 60 I N 1.041 121.592 120.570 -0.031 0.000 2.656 60 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 60 I C -1.168 174.925 176.117 -0.040 0.000 1.144 60 I CA -1.299 59.973 61.300 -0.046 0.000 1.038 60 I CB 2.113 40.056 38.000 -0.095 0.000 1.244 60 I HN -0.147 nan 8.210 nan 0.000 0.420 61 L N 6.817 128.025 121.223 -0.025 0.000 2.280 61 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 61 L C -1.030 175.830 176.870 -0.016 0.000 1.023 61 L CA -0.074 54.755 54.840 -0.018 0.000 0.819 61 L CB 0.766 42.821 42.059 -0.007 0.000 1.212 61 L HN 0.395 nan 8.230 nan 0.000 0.420 62 L N 6.769 127.979 121.223 -0.023 0.000 2.265 62 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 62 L C -0.316 176.555 176.870 0.002 0.000 1.058 62 L CA -0.175 54.659 54.840 -0.011 0.000 0.809 62 L CB 1.280 43.323 42.059 -0.027 0.000 1.179 62 L HN 0.632 nan 8.230 nan 0.000 0.429 63 I N 4.278 124.861 120.570 0.021 0.000 2.533 63 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 63 I C -0.639 175.504 176.117 0.044 0.000 1.056 63 I CA -0.322 60.990 61.300 0.020 0.000 1.057 63 I CB 1.970 39.978 38.000 0.014 0.000 1.240 63 I HN 0.642 nan 8.210 nan 0.000 0.423 64 N N 8.722 127.436 118.700 0.023 0.000 2.699 64 N HA 0.403 5.143 4.740 -0.000 0.000 0.232 64 N C -2.679 172.822 175.510 -0.016 0.000 1.027 64 N CA -1.591 51.481 53.050 0.036 0.000 0.920 64 N CB 1.093 39.594 38.487 0.023 0.000 1.148 64 N HN 0.269 nan 8.380 nan 0.000 0.509 65 P HA -0.074 nan 4.420 nan 0.000 0.265 65 P C 1.180 178.471 177.300 -0.014 0.000 1.187 65 P CA -0.200 62.902 63.100 0.004 0.000 0.766 65 P CB 1.103 32.818 31.700 0.024 0.000 0.820 66 V N 1.466 121.364 119.914 -0.028 0.000 2.343 66 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 66 V C 0.923 177.025 176.094 0.012 0.000 1.051 66 V CA 2.024 64.311 62.300 -0.022 0.000 1.036 66 V CB -0.573 31.235 31.823 -0.026 0.000 0.654 66 V HN 0.652 nan 8.190 nan 0.000 0.451 67 D N -1.965 118.441 120.400 0.010 0.000 2.763 67 D HA 0.214 4.854 4.640 -0.000 0.000 0.235 67 D C 0.624 176.931 176.300 0.011 0.000 1.334 67 D CA -0.056 53.952 54.000 0.014 0.000 0.950 67 D CB 2.109 42.911 40.800 0.003 0.000 1.433 67 D HN -0.042 nan 8.370 nan 0.000 0.580 68 S N 2.274 117.984 115.700 0.017 0.000 2.399 68 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 68 S C 1.038 175.637 174.600 -0.002 0.000 1.022 68 S CA 0.918 59.123 58.200 0.008 0.000 0.983 68 S CB 0.151 63.356 63.200 0.009 0.000 0.803 68 S HN 0.537 nan 8.310 nan 0.000 0.480 69 D N 1.433 121.831 120.400 -0.002 0.000 2.194 69 D HA 0.124 4.764 4.640 -0.000 0.000 0.204 69 D C 1.928 178.226 176.300 -0.004 0.000 0.964 69 D CA 0.985 54.982 54.000 -0.005 0.000 0.846 69 D CB -0.302 40.495 40.800 -0.005 0.000 0.962 69 D HN 0.402 nan 8.370 nan 0.000 0.490 70 A N 0.314 123.132 122.820 -0.003 0.000 2.123 70 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 70 A C 2.080 179.662 177.584 -0.004 0.000 1.152 70 A CA 0.247 52.281 52.037 -0.004 0.000 0.728 70 A CB -0.177 18.820 19.000 -0.005 0.000 0.814 70 A HN 0.155 nan 8.150 nan 0.000 0.464 71 V N -0.024 119.889 119.914 -0.003 0.000 3.217 71 V HA 0.002 4.122 4.120 -0.000 0.000 0.264 71 V C 2.232 178.325 176.094 -0.002 0.000 1.135 71 V CA 1.407 63.705 62.300 -0.002 0.000 1.142 71 V CB -0.629 31.195 31.823 0.001 0.000 0.754 71 V HN 0.532 nan 8.190 nan 0.000 0.484 72 G N 0.660 109.458 108.800 -0.003 0.000 2.505 72 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.220 72 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.220 72 G C 1.371 176.270 174.900 -0.001 0.000 1.145 72 G CA 1.216 46.315 45.100 -0.003 0.000 0.761 72 G HN 0.569 nan 8.290 nan 0.000 0.571 73 N N 1.013 119.712 118.700 -0.002 0.000 2.188 73 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 73 N C 2.473 177.982 175.510 -0.001 0.000 1.018 73 N CA 1.193 54.242 53.050 -0.002 0.000 0.858 73 N CB -0.574 37.911 38.487 -0.002 0.000 0.989 73 N HN 0.326 nan 8.380 nan 0.000 0.426 74 A N 0.597 123.416 122.820 -0.002 0.000 1.883 74 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 74 A C 2.428 180.013 177.584 0.001 0.000 1.186 74 A CA 1.495 53.532 52.037 -0.001 0.000 0.624 74 A CB -0.900 18.099 19.000 -0.003 0.000 0.822 74 A HN 0.099 nan 8.150 nan 0.000 0.444 75 V N 0.157 120.072 119.914 0.002 0.000 2.343 75 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 75 V C 2.415 178.511 176.094 0.004 0.000 1.051 75 V CA 2.373 64.676 62.300 0.004 0.000 1.036 75 V CB -0.703 31.123 31.823 0.006 0.000 0.654 75 V HN 0.554 nan 8.190 nan 0.000 0.451 76 K N -0.638 119.764 120.400 0.003 0.000 2.147 76 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 76 K C 2.157 178.759 176.600 0.003 0.000 1.049 76 K CA 1.418 57.706 56.287 0.003 0.000 0.936 76 K CB -0.230 32.271 32.500 0.001 0.000 0.722 76 K HN 0.415 nan 8.250 nan 0.000 0.446 77 M N 0.102 119.704 119.600 0.002 0.000 2.132 77 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 77 M C 2.437 178.739 176.300 0.003 0.000 1.065 77 M CA 1.486 56.788 55.300 0.002 0.000 1.122 77 M CB -0.333 32.267 32.600 0.001 0.000 1.365 77 M HN 0.211 nan 8.290 nan 0.000 0.411 78 A N 0.929 123.751 122.820 0.003 0.000 1.898 78 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 78 A C 1.712 179.300 177.584 0.005 0.000 1.181 78 A CA 1.999 54.038 52.037 0.004 0.000 0.620 78 A CB -1.144 17.859 19.000 0.004 0.000 0.819 78 A HN 0.605 nan 8.150 nan 0.000 0.442 79 N N -0.466 118.238 118.700 0.006 0.000 2.104 79 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 79 N C 1.988 177.502 175.510 0.006 0.000 1.024 79 N CA 1.578 54.632 53.050 0.007 0.000 0.853 79 N CB -0.226 38.265 38.487 0.006 0.000 1.008 79 N HN 0.634 nan 8.380 nan 0.000 0.424 80 Q N 0.274 120.077 119.800 0.005 0.000 2.167 80 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 80 Q C 1.821 177.824 176.000 0.005 0.000 0.970 80 Q CA 1.167 56.973 55.803 0.005 0.000 0.855 80 Q CB 0.027 28.767 28.738 0.004 0.000 0.911 80 Q HN 0.397 nan 8.270 nan 0.000 0.438 81 A N 0.741 123.564 122.820 0.005 0.000 2.235 81 A HA -0.047 4.273 4.320 -0.000 0.000 0.208 81 A C 0.105 177.693 177.584 0.007 0.000 1.172 81 A CA 0.093 52.133 52.037 0.006 0.000 0.786 81 A CB 0.042 19.046 19.000 0.005 0.000 0.804 81 A HN 0.387 nan 8.150 nan 0.000 0.479 82 N N -1.108 117.596 118.700 0.007 0.000 2.754 82 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 82 N C -0.617 174.899 175.510 0.009 0.000 1.093 82 N CA 1.079 54.135 53.050 0.009 0.000 0.699 82 N CB -1.628 36.865 38.487 0.009 0.000 1.016 82 N HN 0.622 nan 8.380 nan 0.000 0.552 83 I N 0.942 121.517 120.570 0.008 0.000 2.307 83 I HA 0.249 4.418 4.170 -0.000 0.000 0.289 83 I C -1.954 174.166 176.117 0.006 0.000 1.021 83 I CA -1.806 59.498 61.300 0.006 0.000 1.224 83 I CB 1.249 39.252 38.000 0.004 0.000 1.376 83 I HN -0.243 nan 8.210 nan 0.000 0.470 84 P HA 0.056 nan 4.420 nan 0.000 0.266 84 P C -0.741 176.563 177.300 0.006 0.000 1.195 84 P CA -0.062 63.043 63.100 0.008 0.000 0.768 84 P CB 0.667 32.372 31.700 0.008 0.000 0.838 85 V N 4.783 124.705 119.914 0.014 0.000 2.448 85 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 85 V C 0.262 176.376 176.094 0.033 0.000 1.025 85 V CA -0.394 61.917 62.300 0.018 0.000 0.859 85 V CB 1.410 33.245 31.823 0.021 0.000 0.988 85 V HN 0.384 nan 8.190 nan 0.000 0.431 86 I N 4.004 124.594 120.570 0.033 0.000 2.436 86 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 86 I C 0.345 176.506 176.117 0.074 0.000 1.010 86 I CA -0.274 61.058 61.300 0.055 0.000 1.098 86 I CB 2.434 40.448 38.000 0.024 0.000 1.266 86 I HN 0.743 nan 8.210 nan 0.000 0.434 87 T N 5.292 119.928 114.554 0.136 0.000 2.837 87 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 87 T C -0.460 174.355 174.700 0.193 0.000 0.984 87 T CA -0.725 61.487 62.100 0.186 0.000 1.049 87 T CB 1.079 70.096 68.868 0.249 0.000 0.947 87 T HN 0.310 nan 8.240 nan 0.000 0.472 88 L N 2.700 124.012 121.223 0.148 0.000 2.341 88 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 88 L C 0.842 177.821 176.870 0.181 0.000 1.005 88 L CA -0.604 54.297 54.840 0.103 0.000 0.818 88 L CB 1.445 43.554 42.059 0.083 0.000 1.259 88 L HN 1.054 nan 8.230 nan 0.000 0.418 89 D N 1.364 121.847 120.400 0.139 0.000 3.031 89 D HA -0.230 4.410 4.640 -0.000 0.000 0.180 89 D C 0.136 176.610 176.300 0.290 0.000 1.571 89 D CA 1.915 56.051 54.000 0.227 0.000 2.057 89 D CB -0.068 40.956 40.800 0.373 0.000 1.356 89 D HN 0.661 nan 8.370 nan 0.000 0.442 90 R N 0.427 121.124 120.500 0.329 0.000 2.686 90 R HA 0.565 4.905 4.340 -0.000 0.000 0.286 90 R C -0.584 175.848 176.300 0.220 0.000 0.969 90 R CA -0.740 55.520 56.100 0.267 0.000 0.898 90 R CB 1.669 32.071 30.300 0.170 0.000 1.183 90 R HN 0.139 nan 8.270 nan 0.000 0.456 91 Q N 0.672 120.469 119.800 -0.005 0.000 2.317 91 Q HA 0.456 4.796 4.340 -0.000 0.000 0.229 91 Q C -0.544 175.413 176.000 -0.072 0.000 0.984 91 Q CA -0.426 55.235 55.803 -0.237 0.000 0.911 91 Q CB 1.514 30.009 28.738 -0.404 0.000 1.217 91 Q HN 0.637 nan 8.270 nan 0.000 0.501 92 A N 1.184 123.962 122.820 -0.070 0.000 2.249 92 A HA 0.269 4.589 4.320 -0.000 0.000 0.314 92 A C 0.698 178.256 177.584 -0.043 0.000 1.290 92 A CA -0.505 51.513 52.037 -0.031 0.000 0.893 92 A CB 0.697 19.691 19.000 -0.010 0.000 1.165 92 A HN 0.812 nan 8.150 nan 0.000 0.530 93 T N 1.706 116.241 114.554 -0.031 0.000 2.788 93 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 93 T C 0.878 175.566 174.700 -0.020 0.000 1.044 93 T CA 1.546 63.629 62.100 -0.028 0.000 1.139 93 T CB -0.107 68.751 68.868 -0.018 0.000 0.867 93 T HN 0.661 nan 8.240 nan 0.000 0.454 94 K N -0.329 120.063 120.400 -0.014 0.000 2.400 94 K HA 0.573 4.893 4.320 -0.000 0.000 0.246 94 K C -0.234 176.362 176.600 -0.006 0.000 0.995 94 K CA -0.609 55.672 56.287 -0.009 0.000 0.840 94 K CB 2.342 34.838 32.500 -0.006 0.000 1.293 94 K HN 0.298 nan 8.250 nan 0.000 0.445 95 G N 1.079 109.877 108.800 -0.003 0.000 2.663 95 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 95 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 95 G C -1.304 173.599 174.900 0.003 0.000 1.246 95 G CA -0.943 44.157 45.100 0.001 0.000 0.795 95 G HN 0.384 nan 8.290 nan 0.000 0.627 96 E N -0.335 119.869 120.200 0.007 0.000 2.223 96 E HA 0.490 4.840 4.350 -0.000 0.000 0.282 96 E C 0.060 176.670 176.600 0.017 0.000 1.046 96 E CA -0.322 56.085 56.400 0.011 0.000 0.857 96 E CB 1.769 31.476 29.700 0.011 0.000 1.055 96 E HN 0.583 nan 8.360 nan 0.000 0.409 97 V N 3.799 123.726 119.914 0.023 0.000 2.531 97 V HA 0.095 4.214 4.120 -0.000 0.000 0.301 97 V C 1.007 177.129 176.094 0.047 0.000 1.034 97 V CA -0.529 61.793 62.300 0.037 0.000 0.865 97 V CB 1.905 33.753 31.823 0.042 0.000 0.995 97 V HN 0.549 nan 8.190 nan 0.000 0.424 98 V N 3.756 123.702 119.914 0.053 0.000 2.488 98 V HA 0.132 4.252 4.120 -0.000 0.000 0.246 98 V C 0.859 177.006 176.094 0.088 0.000 1.046 98 V CA 2.026 64.361 62.300 0.059 0.000 1.053 98 V CB 0.984 32.837 31.823 0.050 0.000 0.679 98 V HN 0.839 nan 8.190 nan 0.000 0.458 99 S N -1.859 113.911 115.700 0.116 0.000 2.537 99 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 99 S C -1.571 173.156 174.600 0.211 0.000 1.142 99 S CA -0.626 57.678 58.200 0.173 0.000 0.870 99 S CB 1.294 64.636 63.200 0.236 0.000 1.112 99 S HN 0.640 nan 8.310 nan 0.000 0.466 100 H N 3.001 122.144 119.070 0.121 0.000 2.529 100 H HA 0.725 5.281 4.556 0.000 0.000 0.348 100 H C -1.144 174.275 175.328 0.152 0.000 1.079 100 H CA -0.483 55.630 56.048 0.109 0.000 1.198 100 H CB 0.796 30.605 29.762 0.077 0.000 1.521 100 H HN 0.555 nan 8.280 nan 0.000 0.514 101 I N 4.780 125.156 120.570 -0.323 0.000 2.439 101 I HA 0.692 4.862 4.170 -0.000 0.000 0.285 101 I C -0.699 175.213 176.117 -0.341 0.000 1.021 101 I CA -0.446 60.729 61.300 -0.207 0.000 1.091 101 I CB 1.346 39.309 38.000 -0.062 0.000 1.242 101 I HN 0.772 nan 8.210 nan 0.000 0.439 102 A N 3.666 126.330 122.820 -0.259 0.000 2.601 102 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 102 A C -0.732 176.865 177.584 0.022 0.000 1.075 102 A CA -0.571 51.397 52.037 -0.115 0.000 0.671 102 A CB 1.301 20.209 19.000 -0.154 0.000 1.277 102 A HN 0.456 nan 8.150 nan 0.000 0.417 103 S N 0.470 116.230 115.700 0.101 0.000 2.584 103 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 103 S C -0.060 174.626 174.600 0.144 0.000 1.346 103 S CA 0.048 58.329 58.200 0.136 0.000 1.018 103 S CB 0.435 63.759 63.200 0.207 0.000 0.899 103 S HN 0.662 nan 8.310 nan 0.000 0.542 104 D N 1.228 121.712 120.400 0.139 0.000 2.470 104 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 104 D C 0.678 177.090 176.300 0.186 0.000 1.196 104 D CA -0.128 53.956 54.000 0.139 0.000 0.979 104 D CB -0.439 40.425 40.800 0.107 0.000 1.059 104 D HN 0.294 nan 8.370 nan 0.000 0.515 105 N N 2.261 121.074 118.700 0.187 0.000 2.309 105 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 105 N C 1.767 177.388 175.510 0.185 0.000 1.018 105 N CA 0.484 53.652 53.050 0.197 0.000 0.876 105 N CB 0.350 38.891 38.487 0.090 0.000 0.972 105 N HN 0.278 nan 8.380 nan 0.000 0.434 106 V N 1.541 121.544 119.914 0.149 0.000 2.261 106 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 106 V C 2.431 178.614 176.094 0.149 0.000 1.047 106 V CA 1.071 63.454 62.300 0.137 0.000 1.015 106 V CB -0.607 31.276 31.823 0.100 0.000 0.642 106 V HN 0.177 nan 8.190 nan 0.000 0.446 107 L N 1.522 122.827 121.223 0.136 0.000 2.043 107 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 107 L C 2.355 179.319 176.870 0.157 0.000 1.075 107 L CA 2.500 57.412 54.840 0.121 0.000 0.752 107 L CB -1.409 40.707 42.059 0.096 0.000 0.891 107 L HN 0.298 nan 8.230 nan 0.000 0.432 108 G N -1.199 107.752 108.800 0.251 0.000 2.446 108 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 108 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 108 G C 1.517 176.657 174.900 0.400 0.000 1.168 108 G CA 0.683 46.012 45.100 0.382 0.000 0.771 108 G HN 0.612 nan 8.290 nan 0.000 0.551 109 G N 0.228 109.254 108.800 0.377 0.000 2.408 109 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 109 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 109 G C 1.675 176.655 174.900 0.134 0.000 1.150 109 G CA 1.251 46.511 45.100 0.267 0.000 0.776 109 G HN 0.529 nan 8.290 nan 0.000 0.542 110 K N 0.115 120.598 120.400 0.138 0.000 2.057 110 K HA 0.023 4.343 4.320 -0.000 0.000 0.207 110 K C 2.447 179.094 176.600 0.078 0.000 1.049 110 K CA 0.895 57.237 56.287 0.092 0.000 0.931 110 K CB -0.252 32.292 32.500 0.073 0.000 0.714 110 K HN 0.345 nan 8.250 nan 0.000 0.440 111 I N 1.135 121.746 120.570 0.067 0.000 2.179 111 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 111 I C 2.520 178.658 176.117 0.036 0.000 1.088 111 I CA 1.238 62.566 61.300 0.046 0.000 1.357 111 I CB -0.392 37.615 38.000 0.011 0.000 1.051 111 I HN 0.278 nan 8.210 nan 0.000 0.409 112 A N 0.926 123.719 122.820 -0.045 0.000 1.865 112 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 112 A C 2.447 180.039 177.584 0.014 0.000 1.191 112 A CA 2.134 54.084 52.037 -0.146 0.000 0.623 112 A CB -1.560 17.012 19.000 -0.714 0.000 0.826 112 A HN 0.469 nan 8.150 nan 0.000 0.444 113 G N -0.524 108.343 108.800 0.110 0.000 2.422 113 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 113 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 113 G C 1.139 176.183 174.900 0.239 0.000 1.146 113 G CA 1.262 46.556 45.100 0.322 0.000 0.769 113 G HN 0.457 nan 8.290 nan 0.000 0.547 114 D N -0.723 119.760 120.400 0.138 0.000 2.144 114 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 114 D C 1.907 178.223 176.300 0.027 0.000 0.984 114 D CA 0.675 54.708 54.000 0.055 0.000 0.834 114 D CB -0.288 40.589 40.800 0.129 0.000 0.955 114 D HN 0.376 nan 8.370 nan 0.000 0.465 115 Y N 1.158 121.453 120.300 -0.009 0.000 2.200 115 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 115 Y C 2.169 178.070 175.900 0.001 0.000 1.137 115 Y CA 0.993 59.086 58.100 -0.012 0.000 1.163 115 Y CB -0.345 38.109 38.460 -0.008 0.000 0.988 115 Y HN -0.100 nan 8.280 nan 0.000 0.518 116 I N 0.015 120.609 120.570 0.040 0.000 2.151 116 I HA -0.410 3.760 4.170 -0.000 0.000 0.243 116 I C 2.646 178.737 176.117 -0.043 0.000 1.080 116 I CA 1.461 62.740 61.300 -0.034 0.000 1.339 116 I CB -0.769 37.243 38.000 0.020 0.000 1.039 116 I HN 0.330 nan 8.210 nan 0.000 0.409 117 A N 0.408 123.274 122.820 0.076 0.000 1.902 117 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 117 A C 2.398 179.874 177.584 -0.179 0.000 1.181 117 A CA 1.927 53.919 52.037 -0.076 0.000 0.623 117 A CB -0.563 17.936 19.000 -0.835 0.000 0.818 117 A HN 0.364 nan 8.150 nan 0.000 0.443 118 K N -0.764 119.496 120.400 -0.233 0.000 2.063 118 K HA -0.187 4.132 4.320 -0.000 0.000 0.208 118 K C 1.607 178.063 176.600 -0.239 0.000 1.048 118 K CA 1.629 57.786 56.287 -0.215 0.000 0.928 118 K CB -0.031 32.340 32.500 -0.215 0.000 0.713 118 K HN 0.253 nan 8.250 nan 0.000 0.442 119 K N -1.085 119.105 120.400 -0.350 0.000 2.276 119 K HA 0.111 4.431 4.320 -0.000 0.000 0.198 119 K C 1.724 178.228 176.600 -0.160 0.000 1.052 119 K CA 0.859 56.972 56.287 -0.290 0.000 0.984 119 K CB 0.563 32.794 32.500 -0.449 0.000 0.836 119 K HN 0.150 nan 8.250 nan 0.000 0.490 120 A N 0.814 123.552 122.820 -0.136 0.000 2.115 120 A HA 0.422 4.742 4.320 -0.000 0.000 0.211 120 A C 0.786 178.353 177.584 -0.029 0.000 1.169 120 A CA 0.941 52.931 52.037 -0.078 0.000 0.787 120 A CB 0.151 19.093 19.000 -0.097 0.000 0.858 120 A HN 0.318 nan 8.150 nan 0.000 0.474 121 G N -0.504 108.293 108.800 -0.006 0.000 2.570 121 G HA2 0.052 4.012 3.960 -0.000 0.000 0.686 121 G HA3 0.052 4.012 3.960 -0.000 0.000 0.686 121 G C -1.006 173.972 174.900 0.131 0.000 1.257 121 G CA -0.643 44.476 45.100 0.032 0.000 0.846 121 G HN 0.207 nan 8.290 nan 0.000 0.627 122 E N 0.188 120.447 120.200 0.097 0.000 2.413 122 E HA 0.406 4.756 4.350 -0.000 0.000 0.263 122 E C 1.458 178.150 176.600 0.153 0.000 1.015 122 E CA 1.261 57.734 56.400 0.121 0.000 0.916 122 E CB 0.706 30.445 29.700 0.066 0.000 0.947 122 E HN 2.292 nan 8.360 nan 0.000 0.440 123 G N 1.743 110.669 108.800 0.209 0.000 2.155 123 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 123 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 123 G C 0.553 175.576 174.900 0.205 0.000 0.983 123 G CA 0.315 45.530 45.100 0.192 0.000 0.676 123 G HN 0.828 nan 8.290 nan 0.000 0.528 124 A N -0.088 122.890 122.820 0.263 0.000 2.561 124 A HA 0.455 4.775 4.320 -0.000 0.000 0.234 124 A C 0.791 178.371 177.584 -0.007 0.000 1.055 124 A CA 0.741 52.810 52.037 0.053 0.000 0.756 124 A CB 0.260 19.191 19.000 -0.116 0.000 0.986 124 A HN 0.478 nan 8.150 nan 0.000 0.505 125 K N 1.254 121.637 120.400 -0.029 0.000 2.316 125 K HA 0.383 4.703 4.320 -0.000 0.000 0.289 125 K C -0.261 176.290 176.600 -0.082 0.000 1.070 125 K CA -0.187 56.083 56.287 -0.029 0.000 0.928 125 K CB 0.646 33.144 32.500 -0.003 0.000 1.039 125 K HN 0.603 nan 8.250 nan 0.000 0.480 126 V N 1.134 121.000 119.914 -0.079 0.000 2.864 126 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 126 V C -0.405 175.683 176.094 -0.011 0.000 1.073 126 V CA -1.048 61.213 62.300 -0.066 0.000 0.956 126 V CB 1.640 33.413 31.823 -0.083 0.000 1.023 126 V HN 0.576 nan 8.190 nan 0.000 0.435 127 I N 2.160 122.718 120.570 -0.019 0.000 2.509 127 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 127 I C -0.291 175.782 176.117 -0.072 0.000 1.020 127 I CA -0.383 60.892 61.300 -0.042 0.000 1.088 127 I CB 2.100 40.065 38.000 -0.059 0.000 1.267 127 I HN 0.864 nan 8.210 nan 0.000 0.430 128 E N 6.703 126.845 120.200 -0.098 0.000 2.151 128 E HA 0.466 4.816 4.350 -0.000 0.000 0.275 128 E C -1.477 174.989 176.600 -0.224 0.000 0.936 128 E CA -0.665 55.591 56.400 -0.241 0.000 0.777 128 E CB 1.381 30.945 29.700 -0.227 0.000 1.108 128 E HN 0.501 nan 8.360 nan 0.000 0.401 129 L N 4.991 126.034 121.223 -0.300 0.000 2.264 129 L HA 0.288 4.628 4.340 -0.000 0.000 0.287 129 L C 0.149 176.807 176.870 -0.354 0.000 1.039 129 L CA -0.515 54.168 54.840 -0.262 0.000 0.829 129 L CB 1.124 43.059 42.059 -0.207 0.000 1.211 129 L HN 0.499 nan 8.230 nan 0.000 0.427 130 Q N 1.411 121.028 119.800 -0.305 0.000 2.312 130 Q HA 0.369 4.709 4.340 -0.000 0.000 0.236 130 Q C 0.658 176.358 176.000 -0.500 0.000 0.965 130 Q CA -0.336 55.253 55.803 -0.356 0.000 0.894 130 Q CB 1.409 29.997 28.738 -0.249 0.000 1.225 130 Q HN 0.726 nan 8.270 nan 0.000 0.478 131 G N 0.689 109.029 108.800 -0.767 0.000 2.494 131 G HA2 0.309 4.269 3.960 -0.000 0.000 0.270 131 G HA3 0.309 4.269 3.960 -0.000 0.000 0.270 131 G C -0.172 174.129 174.900 -0.998 0.000 1.423 131 G CA -0.877 43.237 45.100 -1.644 0.000 1.055 131 G HN 0.574 nan 8.290 nan 0.000 0.536 132 I N 1.514 121.477 120.570 -1.011 0.000 2.662 132 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 132 I C 1.196 177.184 176.117 -0.215 0.000 1.161 132 I CA -0.160 60.936 61.300 -0.339 0.000 1.415 132 I CB 0.608 38.576 38.000 -0.053 0.000 1.385 132 I HN 0.421 nan 8.210 nan 0.000 0.552 133 A N 5.105 127.832 122.820 -0.156 0.000 2.462 133 A HA 0.474 4.793 4.320 -0.000 0.000 0.243 133 A C 1.258 178.812 177.584 -0.051 0.000 1.076 133 A CA 0.514 52.491 52.037 -0.099 0.000 0.773 133 A CB 0.050 19.002 19.000 -0.080 0.000 1.010 133 A HN 1.198 nan 8.150 nan 0.000 0.493 134 G N 1.051 109.832 108.800 -0.032 0.000 2.195 134 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.224 134 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.224 134 G C 0.509 175.416 174.900 0.011 0.000 0.990 134 G CA 0.816 45.910 45.100 -0.010 0.000 0.639 134 G HN 2.112 nan 8.290 nan 0.000 0.514 135 T N -0.701 113.869 114.554 0.026 0.000 2.837 135 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 135 T C 1.701 176.441 174.700 0.067 0.000 0.984 135 T CA 0.815 62.961 62.100 0.077 0.000 1.049 135 T CB 1.668 70.647 68.868 0.185 0.000 0.947 135 T HN 1.080 nan 8.240 nan 0.000 0.472 136 S N 2.689 118.428 115.700 0.066 0.000 2.419 136 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 136 S C 2.336 176.983 174.600 0.077 0.000 1.016 136 S CA 0.566 58.798 58.200 0.055 0.000 0.974 136 S CB -0.954 62.266 63.200 0.033 0.000 0.786 136 S HN 1.021 nan 8.310 nan 0.000 0.492 137 A N 2.371 125.258 122.820 0.111 0.000 1.858 137 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 137 A C 2.590 180.220 177.584 0.078 0.000 1.190 137 A CA 1.861 53.950 52.037 0.087 0.000 0.617 137 A CB -1.561 17.478 19.000 0.065 0.000 0.827 137 A HN 0.857 nan 8.150 nan 0.000 0.443 138 A N -0.295 122.606 122.820 0.134 0.000 1.902 138 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 138 A C 2.240 179.811 177.584 -0.021 0.000 1.181 138 A CA 1.537 53.567 52.037 -0.012 0.000 0.623 138 A CB -0.478 18.408 19.000 -0.190 0.000 0.818 138 A HN 0.554 nan 8.150 nan 0.000 0.443 139 R N -0.304 120.199 120.500 0.006 0.000 2.091 139 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 139 R C 2.147 178.474 176.300 0.045 0.000 1.136 139 R CA 1.704 57.814 56.100 0.018 0.000 0.959 139 R CB -0.334 29.977 30.300 0.018 0.000 0.856 139 R HN 0.681 nan 8.270 nan 0.000 0.437 140 E N 0.153 120.385 120.200 0.053 0.000 2.072 140 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 140 E C 2.146 178.808 176.600 0.104 0.000 0.982 140 E CA 0.811 57.256 56.400 0.075 0.000 0.803 140 E CB 0.024 29.771 29.700 0.078 0.000 0.755 140 E HN 0.270 nan 8.360 nan 0.000 0.453 141 R N 0.206 120.754 120.500 0.081 0.000 2.081 141 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 141 R C 2.502 178.969 176.300 0.278 0.000 1.131 141 R CA 1.200 57.396 56.100 0.160 0.000 0.960 141 R CB -0.478 29.829 30.300 0.012 0.000 0.856 141 R HN 0.189 nan 8.270 nan 0.000 0.436 142 G N 0.832 109.737 108.800 0.175 0.000 2.418 142 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 142 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 142 G C 1.260 176.295 174.900 0.226 0.000 1.158 142 G CA 0.742 45.967 45.100 0.208 0.000 0.771 142 G HN 0.408 nan 8.290 nan 0.000 0.545 143 E N 0.278 120.570 120.200 0.154 0.000 2.051 143 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 143 E C 2.659 179.341 176.600 0.137 0.000 0.991 143 E CA 1.120 57.593 56.400 0.121 0.000 0.799 143 E CB -0.540 29.211 29.700 0.085 0.000 0.748 143 E HN 0.318 nan 8.360 nan 0.000 0.449 144 G N 0.301 109.204 108.800 0.172 0.000 2.418 144 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 144 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 144 G C 1.356 176.370 174.900 0.190 0.000 1.158 144 G CA 0.624 45.823 45.100 0.164 0.000 0.771 144 G HN 0.358 nan 8.290 nan 0.000 0.545 145 F N 1.332 121.364 119.950 0.137 0.000 2.134 145 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 145 F C 2.765 178.654 175.800 0.149 0.000 1.097 145 F CA 1.893 59.983 58.000 0.150 0.000 1.264 145 F CB -0.245 38.937 39.000 0.304 0.000 1.001 145 F HN 0.224 nan 8.300 nan 0.000 0.479 146 Q N 0.761 120.634 119.800 0.122 0.000 2.181 146 Q HA -0.235 4.105 4.340 -0.000 0.000 0.205 146 Q C 2.085 178.039 176.000 -0.077 0.000 0.980 146 Q CA 1.913 57.719 55.803 0.005 0.000 0.862 146 Q CB -0.535 28.247 28.738 0.074 0.000 0.905 146 Q HN 0.601 nan 8.270 nan 0.000 0.429 147 Q N -0.888 118.883 119.800 -0.048 0.000 2.096 147 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 147 Q C 1.987 177.886 176.000 -0.169 0.000 0.982 147 Q CA 1.527 57.280 55.803 -0.083 0.000 0.850 147 Q CB -0.269 28.448 28.738 -0.035 0.000 0.901 147 Q HN 0.519 nan 8.270 nan 0.000 0.422 148 A N 0.244 122.954 122.820 -0.185 0.000 1.930 148 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 148 A C 2.329 179.622 177.584 -0.484 0.000 1.175 148 A CA 1.058 52.954 52.037 -0.235 0.000 0.627 148 A CB -0.589 18.349 19.000 -0.104 0.000 0.815 148 A HN 0.201 nan 8.150 nan 0.000 0.443 149 V N 0.003 119.649 119.914 -0.447 0.000 2.332 149 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 149 V C 3.050 178.964 176.094 -0.301 0.000 1.055 149 V CA 2.048 64.149 62.300 -0.332 0.000 1.038 149 V CB -1.237 30.502 31.823 -0.141 0.000 0.651 149 V HN 0.621 nan 8.190 nan 0.000 0.450 150 A N -0.050 122.626 122.820 -0.240 0.000 1.858 150 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 150 A C 2.455 179.868 177.584 -0.284 0.000 1.190 150 A CA 2.133 54.049 52.037 -0.202 0.000 0.617 150 A CB -0.953 17.960 19.000 -0.146 0.000 0.827 150 A HN 0.573 nan 8.150 nan 0.000 0.443 151 A N -1.310 121.273 122.820 -0.394 0.000 1.908 151 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 151 A C 1.861 179.046 177.584 -0.666 0.000 1.181 151 A CA 1.688 53.390 52.037 -0.557 0.000 0.627 151 A CB -0.730 17.817 19.000 -0.756 0.000 0.818 151 A HN 0.674 nan 8.150 nan 0.000 0.445 152 H N -0.850 117.927 119.070 -0.489 0.000 2.594 152 H HA 0.126 4.682 4.556 -0.000 0.000 0.279 152 H C -0.257 174.800 175.328 -0.453 0.000 1.042 152 H CA 0.370 56.088 56.048 -0.550 0.000 1.177 152 H CB 0.446 29.655 29.762 -0.920 0.000 1.524 152 H HN 0.345 nan 8.280 nan 0.000 0.537 153 K N 0.555 120.792 120.400 -0.272 0.000 3.156 153 K HA -0.182 4.138 4.320 -0.000 0.000 0.266 153 K C -0.444 176.178 176.600 0.035 0.000 0.966 153 K CA 0.395 56.619 56.287 -0.106 0.000 0.719 153 K CB -2.648 29.823 32.500 -0.049 0.000 1.333 153 K HN 0.126 nan 8.250 nan 0.000 0.468 154 F N 1.108 121.049 119.950 -0.015 0.000 2.553 154 F HA 0.070 4.597 4.527 -0.000 0.000 0.356 154 F C 1.538 177.337 175.800 -0.002 0.000 1.142 154 F CA -1.042 56.952 58.000 -0.010 0.000 1.322 154 F CB 0.233 39.207 39.000 -0.042 0.000 1.126 154 F HN 0.046 nan 8.300 nan 0.000 0.599 155 N N 2.285 121.112 118.700 0.213 0.000 2.469 155 N HA 0.173 4.912 4.740 -0.000 0.000 0.239 155 N C -1.239 174.322 175.510 0.085 0.000 1.053 155 N CA -0.196 52.922 53.050 0.113 0.000 0.937 155 N CB 0.489 39.020 38.487 0.073 0.000 1.163 155 N HN 0.252 nan 8.380 nan 0.000 0.509 156 V N 6.176 126.146 119.914 0.094 0.000 2.381 156 V HA 0.050 4.170 4.120 -0.000 0.000 0.257 156 V C 1.848 177.930 176.094 -0.020 0.000 1.057 156 V CA -0.101 62.244 62.300 0.076 0.000 1.013 156 V CB 0.156 32.055 31.823 0.127 0.000 1.069 156 V HN 0.627 nan 8.190 nan 0.000 0.484 157 L N 3.703 124.863 121.223 -0.106 0.000 2.156 157 L HA 0.263 4.603 4.340 -0.000 0.000 0.208 157 L C 1.038 177.615 176.870 -0.490 0.000 1.095 157 L CA 1.274 55.925 54.840 -0.316 0.000 0.770 157 L CB -0.107 41.716 42.059 -0.394 0.000 0.914 157 L HN 0.774 nan 8.230 nan 0.000 0.439 158 A N -1.321 121.328 122.820 -0.285 0.000 2.594 158 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 158 A C -1.017 176.525 177.584 -0.069 0.000 1.056 158 A CA -0.324 51.605 52.037 -0.180 0.000 0.693 158 A CB 1.675 20.551 19.000 -0.207 0.000 1.278 158 A HN -0.169 nan 8.150 nan 0.000 0.408 159 S N 0.944 116.623 115.700 -0.034 0.000 2.775 159 S HA 0.625 5.095 4.470 -0.000 0.000 0.277 159 S C -1.488 173.086 174.600 -0.042 0.000 1.156 159 S CA -0.360 57.823 58.200 -0.028 0.000 1.081 159 S CB 0.619 63.833 63.200 0.023 0.000 1.054 159 S HN 0.635 nan 8.310 nan 0.000 0.482 160 Q N 3.301 123.059 119.800 -0.070 0.000 2.389 160 Q HA 0.506 4.846 4.340 -0.000 0.000 0.277 160 Q C -2.943 172.989 176.000 -0.113 0.000 1.082 160 Q CA -2.226 53.534 55.803 -0.071 0.000 0.810 160 Q CB 2.021 30.731 28.738 -0.046 0.000 1.374 160 Q HN 0.373 nan 8.270 nan 0.000 0.422 161 P HA 0.252 nan 4.420 nan 0.000 0.275 161 P C -0.626 176.587 177.300 -0.146 0.000 1.227 161 P CA -0.045 62.953 63.100 -0.170 0.000 0.781 161 P CB 0.761 32.364 31.700 -0.162 0.000 0.906 162 A N 1.961 124.674 122.820 -0.178 0.000 2.610 162 A HA 0.265 4.585 4.320 -0.000 0.000 0.291 162 A C 0.014 177.520 177.584 -0.128 0.000 1.116 162 A CA -0.139 51.824 52.037 -0.124 0.000 0.963 162 A CB -0.586 18.356 19.000 -0.096 0.000 1.220 162 A HN 0.491 nan 8.150 nan 0.000 0.530 163 D N -1.376 118.895 120.400 -0.214 0.000 2.837 163 D HA -0.229 4.411 4.640 -0.000 0.000 0.230 163 D C 0.036 176.324 176.300 -0.020 0.000 1.152 163 D CA 1.432 55.325 54.000 -0.180 0.000 0.736 163 D CB -2.039 38.718 40.800 -0.073 0.000 1.084 163 D HN 0.579 nan 8.370 nan 0.000 0.429 164 F N -1.757 118.160 119.950 -0.054 0.000 3.034 164 F HA -0.280 4.247 4.527 0.000 0.000 0.286 164 F C 0.731 176.522 175.800 -0.015 0.000 0.804 164 F CA 1.017 58.990 58.000 -0.045 0.000 1.161 164 F CB -1.821 37.170 39.000 -0.015 0.000 1.317 164 F HN 0.212 nan 8.300 nan 0.000 0.453 165 D N -0.876 119.599 120.400 0.126 0.000 2.362 165 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 165 D C 1.107 177.435 176.300 0.047 0.000 1.050 165 D CA -0.615 53.434 54.000 0.082 0.000 0.839 165 D CB 1.075 41.908 40.800 0.055 0.000 1.283 165 D HN 0.093 nan 8.370 nan 0.000 0.477 166 R N 3.501 124.028 120.500 0.045 0.000 2.062 166 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 166 R C 1.576 177.886 176.300 0.016 0.000 1.136 166 R CA 1.101 57.218 56.100 0.029 0.000 0.948 166 R CB -0.094 30.224 30.300 0.030 0.000 0.845 166 R HN 0.560 nan 8.270 nan 0.000 0.430 167 I N 1.422 122.002 120.570 0.017 0.000 2.226 167 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 167 I C 2.306 178.425 176.117 0.003 0.000 1.100 167 I CA 1.305 62.611 61.300 0.010 0.000 1.374 167 I CB -1.013 36.994 38.000 0.011 0.000 1.057 167 I HN 0.148 nan 8.210 nan 0.000 0.413 168 K N 1.515 121.916 120.400 0.001 0.000 2.032 168 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 168 K C 2.129 178.717 176.600 -0.019 0.000 1.048 168 K CA 1.678 57.958 56.287 -0.011 0.000 0.927 168 K CB -0.934 31.556 32.500 -0.017 0.000 0.712 168 K HN 0.288 nan 8.250 nan 0.000 0.441 169 G N 1.101 109.890 108.800 -0.018 0.000 2.469 169 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 169 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 169 G C 1.450 176.339 174.900 -0.018 0.000 1.150 169 G CA 1.159 46.243 45.100 -0.027 0.000 0.763 169 G HN 0.363 nan 8.290 nan 0.000 0.561 170 L N 1.181 122.399 121.223 -0.008 0.000 1.994 170 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 170 L C 2.333 179.200 176.870 -0.006 0.000 1.071 170 L CA 2.241 57.078 54.840 -0.004 0.000 0.745 170 L CB -0.694 41.365 42.059 0.001 0.000 0.892 170 L HN 0.097 nan 8.230 nan 0.000 0.431 171 N N -0.384 118.312 118.700 -0.007 0.000 2.084 171 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 171 N C 1.903 177.407 175.510 -0.009 0.000 1.030 171 N CA 1.786 54.832 53.050 -0.007 0.000 0.849 171 N CB -0.632 37.851 38.487 -0.007 0.000 1.012 171 N HN 0.314 nan 8.380 nan 0.000 0.423 172 V N 1.449 121.353 119.914 -0.016 0.000 2.295 172 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 172 V C 2.408 178.496 176.094 -0.010 0.000 1.049 172 V CA 1.483 63.773 62.300 -0.018 0.000 1.024 172 V CB -0.439 31.363 31.823 -0.035 0.000 0.648 172 V HN 0.203 nan 8.190 nan 0.000 0.447 173 M N -0.316 119.277 119.600 -0.013 0.000 2.117 173 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 173 M C 2.161 178.465 176.300 0.006 0.000 1.065 173 M CA 1.844 57.141 55.300 -0.005 0.000 1.114 173 M CB -0.554 32.040 32.600 -0.010 0.000 1.361 173 M HN 0.310 nan 8.290 nan 0.000 0.408 174 Q N -0.163 119.638 119.800 0.002 0.000 2.045 174 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 174 Q C 1.782 177.785 176.000 0.004 0.000 0.991 174 Q CA 2.282 58.087 55.803 0.003 0.000 0.851 174 Q CB -0.127 28.610 28.738 -0.000 0.000 0.911 174 Q HN 0.558 nan 8.270 nan 0.000 0.418 175 N N 0.019 118.721 118.700 0.003 0.000 2.069 175 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 175 N C 1.693 177.213 175.510 0.016 0.000 1.031 175 N CA 1.121 54.173 53.050 0.003 0.000 0.852 175 N CB -0.314 38.174 38.487 0.002 0.000 1.018 175 N HN 0.261 nan 8.380 nan 0.000 0.423 176 L N 0.331 121.578 121.223 0.040 0.000 2.141 176 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 176 L C 2.128 179.063 176.870 0.109 0.000 1.094 176 L CA 0.501 55.406 54.840 0.107 0.000 0.763 176 L CB -0.296 41.827 42.059 0.105 0.000 0.908 176 L HN 0.139 nan 8.230 nan 0.000 0.437 177 L N -0.394 120.862 121.223 0.054 0.000 2.131 177 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 177 L C 2.819 179.695 176.870 0.011 0.000 1.092 177 L CA 1.769 56.634 54.840 0.042 0.000 0.759 177 L CB -0.617 41.456 42.059 0.023 0.000 0.903 177 L HN 0.480 nan 8.230 nan 0.000 0.435 178 T N -3.325 111.221 114.554 -0.013 0.000 2.777 178 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 178 T C 1.856 176.499 174.700 -0.094 0.000 1.040 178 T CA 0.886 62.963 62.100 -0.039 0.000 1.141 178 T CB -0.289 68.559 68.868 -0.034 0.000 0.868 178 T HN 0.279 nan 8.240 nan 0.000 0.444 179 A N 1.051 123.774 122.820 -0.162 0.000 2.014 179 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 179 A C 1.208 178.431 177.584 -0.602 0.000 1.163 179 A CA 0.628 52.413 52.037 -0.419 0.000 0.652 179 A CB -0.304 18.362 19.000 -0.557 0.000 0.808 179 A HN 0.757 nan 8.150 nan 0.000 0.449 180 H N -1.373 117.697 119.070 0.001 0.000 2.597 180 H HA 0.181 4.737 4.556 -0.000 0.000 0.225 180 H C -2.277 173.052 175.328 0.001 0.000 1.422 180 H CA -1.191 54.858 56.048 0.002 0.000 1.335 180 H CB 0.482 30.247 29.762 0.004 0.000 1.783 180 H HN 0.343 nan 8.280 nan 0.000 0.513 181 P HA -0.089 nan 4.420 nan 0.000 0.230 181 P C 0.856 178.181 177.300 0.043 0.000 1.158 181 P CA 0.818 63.942 63.100 0.040 0.000 0.769 181 P CB 0.318 32.027 31.700 0.014 0.000 0.807 182 D N -0.307 120.127 120.400 0.057 0.000 2.349 182 D HA -0.032 4.607 4.640 -0.000 0.000 0.224 182 D C 0.748 177.071 176.300 0.038 0.000 1.029 182 D CA -0.314 53.713 54.000 0.045 0.000 0.879 182 D CB -1.007 39.822 40.800 0.048 0.000 0.906 182 D HN 0.002 nan 8.370 nan 0.000 0.528 183 V N 0.668 120.609 119.914 0.044 0.000 2.694 183 V HA -0.123 3.997 4.120 -0.000 0.000 0.306 183 V C 0.832 176.926 176.094 -0.000 0.000 1.054 183 V CA 0.750 63.060 62.300 0.017 0.000 1.161 183 V CB 1.009 32.843 31.823 0.018 0.000 0.916 183 V HN 0.102 nan 8.190 nan 0.000 0.490 184 Q N 4.498 124.285 119.800 -0.022 0.000 2.402 184 Q HA 0.519 4.859 4.340 -0.000 0.000 0.231 184 Q C 0.198 176.173 176.000 -0.042 0.000 0.888 184 Q CA 0.678 56.463 55.803 -0.030 0.000 0.938 184 Q CB 1.138 29.854 28.738 -0.037 0.000 1.086 184 Q HN 0.922 nan 8.270 nan 0.000 0.543 185 A N 0.208 122.993 122.820 -0.058 0.000 2.549 185 A HA 0.652 4.972 4.320 -0.000 0.000 0.297 185 A C -1.401 176.165 177.584 -0.030 0.000 1.061 185 A CA -0.527 51.480 52.037 -0.051 0.000 0.690 185 A CB 1.766 20.704 19.000 -0.103 0.000 1.287 185 A HN -0.025 nan 8.150 nan 0.000 0.402 186 V N 1.822 121.738 119.914 0.003 0.000 2.540 186 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 186 V C -1.129 175.003 176.094 0.065 0.000 1.035 186 V CA -0.400 61.901 62.300 0.003 0.000 0.873 186 V CB 1.558 33.374 31.823 -0.010 0.000 0.992 186 V HN 0.826 nan 8.190 nan 0.000 0.428 187 F N 5.012 124.831 119.950 -0.219 0.000 2.361 187 F HA 0.786 5.313 4.527 -0.000 0.000 0.364 187 F C 0.272 175.932 175.800 -0.234 0.000 1.120 187 F CA -1.426 56.409 58.000 -0.274 0.000 1.102 187 F CB 0.775 39.376 39.000 -0.666 0.000 1.183 187 F HN 0.556 nan 8.300 nan 0.000 0.476 188 A N 5.888 128.513 122.820 -0.325 0.000 2.260 188 A HA 0.357 4.677 4.320 -0.000 0.000 0.314 188 A C 0.544 177.777 177.584 -0.584 0.000 1.257 188 A CA -0.522 51.269 52.037 -0.410 0.000 0.871 188 A CB 0.594 19.509 19.000 -0.141 0.000 1.166 188 A HN 0.873 nan 8.150 nan 0.000 0.522 189 Q N 0.950 120.342 119.800 -0.679 0.000 2.515 189 Q HA -0.058 4.282 4.340 -0.000 0.000 0.212 189 Q C 0.202 176.171 176.000 -0.052 0.000 0.970 189 Q CA 0.650 56.145 55.803 -0.513 0.000 0.941 189 Q CB -0.115 28.355 28.738 -0.446 0.000 0.998 189 Q HN 0.850 nan 8.270 nan 0.000 0.518 190 N N -2.000 116.726 118.700 0.043 0.000 2.825 190 N HA 0.031 4.771 4.740 -0.000 0.000 0.253 190 N C -0.549 175.004 175.510 0.071 0.000 1.426 190 N CA -0.516 52.584 53.050 0.084 0.000 0.851 190 N CB 0.626 39.100 38.487 -0.022 0.000 1.470 190 N HN -0.343 nan 8.380 nan 0.000 0.517 191 D N 0.036 120.471 120.400 0.059 0.000 2.178 191 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 191 D C 1.078 177.401 176.300 0.039 0.000 0.974 191 D CA 1.075 55.105 54.000 0.050 0.000 0.841 191 D CB 0.256 41.081 40.800 0.042 0.000 0.953 191 D HN 0.513 nan 8.370 nan 0.000 0.478 192 E N 0.432 120.657 120.200 0.040 0.000 2.038 192 E HA -0.131 4.218 4.350 -0.000 0.000 0.195 192 E C 2.256 178.878 176.600 0.036 0.000 1.000 192 E CA 0.677 57.103 56.400 0.044 0.000 0.803 192 E CB -0.326 29.410 29.700 0.061 0.000 0.750 192 E HN 0.396 nan 8.360 nan 0.000 0.448 193 M N 0.263 119.886 119.600 0.038 0.000 2.149 193 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 193 M C 2.395 178.690 176.300 -0.008 0.000 1.064 193 M CA 1.530 56.832 55.300 0.004 0.000 1.102 193 M CB -0.361 32.223 32.600 -0.026 0.000 1.369 193 M HN 0.061 nan 8.290 nan 0.000 0.408 194 A N 0.578 123.399 122.820 0.003 0.000 1.902 194 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 194 A C 2.073 179.666 177.584 0.014 0.000 1.181 194 A CA 1.463 53.506 52.037 0.010 0.000 0.623 194 A CB -0.884 18.137 19.000 0.035 0.000 0.818 194 A HN 0.473 nan 8.150 nan 0.000 0.443 195 L N -0.897 120.337 121.223 0.018 0.000 2.156 195 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 195 L C 2.783 179.661 176.870 0.013 0.000 1.095 195 L CA 0.798 55.648 54.840 0.017 0.000 0.770 195 L CB -0.683 41.388 42.059 0.020 0.000 0.914 195 L HN 0.481 nan 8.230 nan 0.000 0.439 196 G N -0.181 108.625 108.800 0.010 0.000 2.404 196 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 196 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 196 G C 1.802 176.703 174.900 0.001 0.000 1.174 196 G CA 0.776 45.879 45.100 0.005 0.000 0.780 196 G HN 0.432 nan 8.290 nan 0.000 0.537 197 A N 0.662 123.480 122.820 -0.004 0.000 1.883 197 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 197 A C 2.448 180.033 177.584 0.002 0.000 1.186 197 A CA 1.376 53.410 52.037 -0.006 0.000 0.624 197 A CB -0.508 18.484 19.000 -0.014 0.000 0.822 197 A HN 0.351 nan 8.150 nan 0.000 0.444 198 L N -1.091 120.136 121.223 0.008 0.000 2.079 198 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 198 L C 2.830 179.706 176.870 0.009 0.000 1.081 198 L CA 1.923 56.770 54.840 0.011 0.000 0.752 198 L CB -0.410 41.658 42.059 0.015 0.000 0.896 198 L HN 0.511 nan 8.230 nan 0.000 0.433 199 R N 0.094 120.599 120.500 0.008 0.000 2.075 199 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 199 R C 2.353 178.657 176.300 0.006 0.000 1.126 199 R CA 1.301 57.405 56.100 0.007 0.000 0.963 199 R CB -0.228 30.076 30.300 0.007 0.000 0.858 199 R HN 0.314 nan 8.270 nan 0.000 0.435 200 A N 1.169 123.992 122.820 0.004 0.000 1.908 200 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 200 A C 2.184 179.771 177.584 0.005 0.000 1.181 200 A CA 1.370 53.409 52.037 0.004 0.000 0.627 200 A CB -0.569 18.432 19.000 0.002 0.000 0.818 200 A HN 0.358 nan 8.150 nan 0.000 0.445 201 L N -0.236 120.991 121.223 0.006 0.000 2.056 201 L HA -0.267 4.073 4.340 -0.000 0.000 0.207 201 L C 3.038 179.912 176.870 0.008 0.000 1.078 201 L CA 1.683 56.527 54.840 0.008 0.000 0.749 201 L CB -0.722 41.343 42.059 0.009 0.000 0.901 201 L HN 0.700 nan 8.230 nan 0.000 0.433 202 Q N -0.732 119.073 119.800 0.008 0.000 2.061 202 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 202 Q C 1.908 177.911 176.000 0.006 0.000 0.984 202 Q CA 2.172 57.980 55.803 0.007 0.000 0.846 202 Q CB -1.013 27.730 28.738 0.008 0.000 0.902 202 Q HN 0.291 nan 8.270 nan 0.000 0.421 203 T N 1.094 115.651 114.554 0.005 0.000 2.759 203 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 203 T C 1.796 176.498 174.700 0.004 0.000 1.042 203 T CA 1.478 63.580 62.100 0.004 0.000 1.140 203 T CB -0.294 68.576 68.868 0.003 0.000 0.864 203 T HN 0.541 nan 8.240 nan 0.000 0.455 204 A N 0.096 122.919 122.820 0.004 0.000 2.251 204 A HA 0.535 4.854 4.320 -0.000 0.000 0.209 204 A C 1.831 179.417 177.584 0.004 0.000 1.187 204 A CA 0.726 52.765 52.037 0.004 0.000 0.823 204 A CB -0.574 18.429 19.000 0.005 0.000 0.846 204 A HN 0.736 nan 8.150 nan 0.000 0.486 205 G N -0.307 108.496 108.800 0.005 0.000 2.137 205 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.237 205 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.237 205 G C 0.272 175.176 174.900 0.006 0.000 1.002 205 G CA 0.484 45.587 45.100 0.005 0.000 0.702 205 G HN 0.506 nan 8.290 nan 0.000 0.515 206 K N 0.725 121.129 120.400 0.007 0.000 3.010 206 K HA 0.275 4.595 4.320 -0.000 0.000 0.211 206 K C 1.733 178.338 176.600 0.008 0.000 1.146 206 K CA 0.430 56.722 56.287 0.008 0.000 1.070 206 K CB 0.572 33.078 32.500 0.010 0.000 0.908 206 K HN 0.422 nan 8.250 nan 0.000 0.463 207 S N 0.448 116.153 115.700 0.008 0.000 2.555 207 S HA -0.129 4.341 4.470 -0.000 0.000 0.230 207 S C 1.367 175.973 174.600 0.011 0.000 0.978 207 S CA 0.929 59.135 58.200 0.010 0.000 0.934 207 S CB -0.202 63.004 63.200 0.010 0.000 0.766 207 S HN 0.420 nan 8.310 nan 0.000 0.533 208 D N 1.331 121.736 120.400 0.008 0.000 2.347 208 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 208 D C 0.397 176.700 176.300 0.006 0.000 0.976 208 D CA 0.083 54.087 54.000 0.007 0.000 0.884 208 D CB -0.464 40.339 40.800 0.005 0.000 0.915 208 D HN 0.306 nan 8.370 nan 0.000 0.526 209 V N 2.839 122.758 119.914 0.007 0.000 2.521 209 V HA 0.018 4.138 4.120 -0.000 0.000 0.286 209 V C 0.901 177.001 176.094 0.011 0.000 1.034 209 V CA -0.351 61.952 62.300 0.005 0.000 1.045 209 V CB 0.600 32.426 31.823 0.005 0.000 0.974 209 V HN 0.265 nan 8.190 nan 0.000 0.480 210 M N 6.475 126.080 119.600 0.008 0.000 2.217 210 M HA 0.608 5.088 4.480 -0.000 0.000 0.354 210 M C -1.129 175.196 176.300 0.041 0.000 1.225 210 M CA 0.298 55.614 55.300 0.026 0.000 1.137 210 M CB 1.167 33.777 32.600 0.017 0.000 1.576 210 M HN 0.309 nan 8.290 nan 0.000 0.461 211 V N 4.846 124.798 119.914 0.063 0.000 2.540 211 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 211 V C -0.509 175.654 176.094 0.116 0.000 1.035 211 V CA -0.786 61.559 62.300 0.075 0.000 0.873 211 V CB 1.878 33.730 31.823 0.049 0.000 0.992 211 V HN 0.812 nan 8.190 nan 0.000 0.428 212 V N 3.611 123.623 119.914 0.163 0.000 2.448 212 V HA 0.799 4.919 4.120 -0.000 0.000 0.295 212 V C 0.702 176.956 176.094 0.267 0.000 1.025 212 V CA -0.001 62.426 62.300 0.212 0.000 0.859 212 V CB 1.422 33.399 31.823 0.257 0.000 0.988 212 V HN 0.980 nan 8.190 nan 0.000 0.431 213 G N 2.505 111.422 108.800 0.194 0.000 2.736 213 G HA2 0.737 4.697 3.960 -0.000 0.000 0.229 213 G HA3 0.737 4.697 3.960 -0.000 0.000 0.229 213 G C -1.511 173.578 174.900 0.315 0.000 1.380 213 G CA -0.471 44.750 45.100 0.201 0.000 1.040 213 G HN 0.485 nan 8.290 nan 0.000 0.568 214 F N -1.054 118.936 119.950 0.067 0.000 2.622 214 F HA 0.442 4.969 4.527 0.000 0.000 0.318 214 F C -0.360 175.413 175.800 -0.044 0.000 1.135 214 F CA -0.433 57.596 58.000 0.047 0.000 1.015 214 F CB 2.261 41.303 39.000 0.069 0.000 1.275 214 F HN 0.547 nan 8.300 nan 0.000 0.457 215 D N 2.254 122.667 120.400 0.022 0.000 2.582 215 D HA -0.051 4.589 4.640 -0.000 0.000 0.224 215 D C 0.886 177.206 176.300 0.034 0.000 0.582 215 D CA 1.068 55.106 54.000 0.063 0.000 0.914 215 D CB -1.062 39.769 40.800 0.052 0.000 1.518 215 D HN 1.142 nan 8.370 nan 0.000 0.690 216 G N 1.885 110.679 108.800 -0.010 0.000 2.338 216 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.296 216 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.296 216 G C 0.441 175.349 174.900 0.014 0.000 1.040 216 G CA 1.376 46.467 45.100 -0.015 0.000 1.004 216 G HN 0.861 nan 8.290 nan 0.000 0.509 217 T N -2.323 112.251 114.554 0.033 0.000 2.802 217 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 217 T C -0.464 174.243 174.700 0.012 0.000 1.053 217 T CA -0.602 61.518 62.100 0.032 0.000 1.058 217 T CB 1.356 70.249 68.868 0.043 0.000 0.988 217 T HN -0.012 nan 8.240 nan 0.000 0.539 218 P HA -0.093 nan 4.420 nan 0.000 0.216 218 P C 1.042 178.344 177.300 0.005 0.000 1.153 218 P CA 1.090 64.191 63.100 0.001 0.000 0.858 218 P CB -0.026 31.674 31.700 -0.001 0.000 0.789 219 D N -1.228 119.178 120.400 0.011 0.000 2.144 219 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 219 D C 2.246 178.553 176.300 0.012 0.000 0.978 219 D CA 1.532 55.540 54.000 0.013 0.000 0.833 219 D CB -1.075 39.735 40.800 0.017 0.000 0.961 219 D HN 0.121 nan 8.370 nan 0.000 0.470 220 G N 0.940 109.749 108.800 0.014 0.000 2.418 220 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 220 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 220 G C 1.515 176.415 174.900 0.001 0.000 1.158 220 G CA 0.482 45.589 45.100 0.011 0.000 0.771 220 G HN 0.170 nan 8.290 nan 0.000 0.545 221 E N 0.502 120.699 120.200 -0.005 0.000 2.077 221 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 221 E C 2.315 178.911 176.600 -0.007 0.000 0.989 221 E CA 1.054 57.447 56.400 -0.012 0.000 0.800 221 E CB -0.262 29.429 29.700 -0.014 0.000 0.746 221 E HN 0.550 nan 8.360 nan 0.000 0.452 222 K N 0.871 121.270 120.400 -0.002 0.000 2.063 222 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 222 K C 2.113 178.715 176.600 0.003 0.000 1.048 222 K CA 1.370 57.658 56.287 0.001 0.000 0.928 222 K CB -0.098 32.404 32.500 0.003 0.000 0.713 222 K HN 0.054 nan 8.250 nan 0.000 0.442 223 A N 0.647 123.470 122.820 0.006 0.000 1.930 223 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 223 A C 2.227 179.816 177.584 0.009 0.000 1.175 223 A CA 1.446 53.489 52.037 0.010 0.000 0.627 223 A CB -0.516 18.493 19.000 0.014 0.000 0.815 223 A HN 0.185 nan 8.150 nan 0.000 0.443 224 V N 0.984 120.900 119.914 0.004 0.000 2.261 224 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 224 V C 2.286 178.381 176.094 0.002 0.000 1.047 224 V CA 2.241 64.541 62.300 0.000 0.000 1.015 224 V CB -0.980 30.832 31.823 -0.017 0.000 0.642 224 V HN 0.552 nan 8.190 nan 0.000 0.446 225 N N 0.441 119.140 118.700 -0.002 0.000 2.166 225 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 225 N C 1.407 176.920 175.510 0.005 0.000 1.019 225 N CA 1.462 54.512 53.050 -0.000 0.000 0.856 225 N CB -0.490 37.996 38.487 -0.002 0.000 0.993 225 N HN 0.472 nan 8.380 nan 0.000 0.426 226 D N -0.613 119.790 120.400 0.006 0.000 2.371 226 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 226 D C 1.280 177.587 176.300 0.012 0.000 0.986 226 D CA 0.843 54.848 54.000 0.008 0.000 0.899 226 D CB -0.222 40.584 40.800 0.008 0.000 0.902 226 D HN 0.381 nan 8.370 nan 0.000 0.530 227 G N 0.726 109.535 108.800 0.014 0.000 2.159 227 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 227 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 227 G C 1.348 176.262 174.900 0.023 0.000 0.977 227 G CA 0.391 45.503 45.100 0.020 0.000 0.652 227 G HN 0.209 nan 8.290 nan 0.000 0.531 228 K N -0.994 119.419 120.400 0.021 0.000 2.137 228 K HA 0.256 4.576 4.320 -0.000 0.000 0.202 228 K C 0.990 177.607 176.600 0.029 0.000 1.052 228 K CA 0.416 56.716 56.287 0.022 0.000 0.961 228 K CB 0.010 32.521 32.500 0.018 0.000 0.741 228 K HN 0.487 nan 8.250 nan 0.000 0.452 229 L N 0.831 122.072 121.223 0.030 0.000 2.280 229 L HA 0.324 4.664 4.340 -0.000 0.000 0.287 229 L C 0.897 177.797 176.870 0.049 0.000 1.023 229 L CA -0.178 54.685 54.840 0.039 0.000 0.819 229 L CB 1.337 43.414 42.059 0.030 0.000 1.212 229 L HN 0.109 nan 8.230 nan 0.000 0.420 230 A N 4.433 127.301 122.820 0.080 0.000 1.908 230 A HA 0.414 4.734 4.320 -0.000 0.000 0.218 230 A C 0.954 178.596 177.584 0.097 0.000 1.181 230 A CA 1.512 53.628 52.037 0.132 0.000 0.627 230 A CB -0.399 18.723 19.000 0.203 0.000 0.818 230 A HN 1.059 nan 8.150 nan 0.000 0.445 231 A N -3.766 119.079 122.820 0.041 0.000 2.601 231 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 231 A C -0.454 177.104 177.584 -0.044 0.000 1.075 231 A CA 0.354 52.336 52.037 -0.092 0.000 0.671 231 A CB 0.487 19.304 19.000 -0.305 0.000 1.277 231 A HN 0.565 nan 8.150 nan 0.000 0.417 232 T N 0.118 114.613 114.554 -0.099 0.000 2.864 232 T HA 0.592 4.941 4.350 -0.000 0.000 0.299 232 T C -1.568 173.024 174.700 -0.179 0.000 1.166 232 T CA -0.438 61.614 62.100 -0.079 0.000 1.007 232 T CB 0.851 69.690 68.868 -0.047 0.000 1.219 232 T HN 0.624 nan 8.240 nan 0.000 0.506 233 I N 3.301 123.696 120.570 -0.293 0.000 2.330 233 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 233 I C 0.777 176.601 176.117 -0.488 0.000 1.025 233 I CA -0.918 60.081 61.300 -0.502 0.000 1.197 233 I CB 0.282 37.707 38.000 -0.959 0.000 1.358 233 I HN 0.765 nan 8.210 nan 0.000 0.467 234 A N 7.423 130.078 122.820 -0.275 0.000 2.409 234 A HA 0.455 4.775 4.320 -0.000 0.000 0.262 234 A C 0.287 177.797 177.584 -0.124 0.000 1.113 234 A CA -0.250 51.692 52.037 -0.159 0.000 0.790 234 A CB 0.506 19.447 19.000 -0.099 0.000 1.046 234 A HN 0.762 nan 8.150 nan 0.000 0.496 235 Q N 0.753 120.541 119.800 -0.019 0.000 2.252 235 Q HA 0.635 4.975 4.340 -0.000 0.000 0.256 235 Q C -1.143 174.900 176.000 0.071 0.000 1.020 235 Q CA -0.744 55.114 55.803 0.091 0.000 0.913 235 Q CB 1.724 30.641 28.738 0.297 0.000 1.286 235 Q HN 0.686 nan 8.270 nan 0.000 0.480 236 L N 2.135 123.392 121.223 0.057 0.000 2.581 236 L HA 0.257 4.597 4.340 -0.000 0.000 0.241 236 L C -1.845 174.967 176.870 -0.097 0.000 1.265 236 L CA -1.324 53.502 54.840 -0.024 0.000 0.954 236 L CB 0.966 43.014 42.059 -0.019 0.000 1.269 236 L HN 0.395 nan 8.230 nan 0.000 0.475 237 P HA -0.132 nan 4.420 nan 0.000 0.217 237 P C 0.538 177.647 177.300 -0.318 0.000 1.150 237 P CA 1.186 63.965 63.100 -0.535 0.000 0.832 237 P CB 0.434 31.418 31.700 -1.192 0.000 0.787 238 D N -0.148 120.118 120.400 -0.223 0.000 2.144 238 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 238 D C 2.273 178.508 176.300 -0.109 0.000 0.984 238 D CA 1.136 55.049 54.000 -0.145 0.000 0.834 238 D CB -0.525 40.211 40.800 -0.107 0.000 0.955 238 D HN 0.315 nan 8.370 nan 0.000 0.465 239 Q N -0.154 119.588 119.800 -0.096 0.000 2.123 239 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 239 Q C 2.276 178.232 176.000 -0.074 0.000 0.966 239 Q CA 0.601 56.361 55.803 -0.071 0.000 0.845 239 Q CB 0.057 28.765 28.738 -0.049 0.000 0.907 239 Q HN 0.400 nan 8.270 nan 0.000 0.439 240 I N 0.544 121.067 120.570 -0.079 0.000 2.179 240 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 240 I C 2.391 178.466 176.117 -0.070 0.000 1.088 240 I CA 1.272 62.535 61.300 -0.062 0.000 1.357 240 I CB -0.680 37.301 38.000 -0.033 0.000 1.051 240 I HN 0.254 nan 8.210 nan 0.000 0.409 241 G N 0.490 109.240 108.800 -0.084 0.000 2.446 241 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 241 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 241 G C 1.854 176.711 174.900 -0.072 0.000 1.168 241 G CA 0.946 46.004 45.100 -0.069 0.000 0.771 241 G HN 0.501 nan 8.290 nan 0.000 0.551 242 A N 0.668 123.442 122.820 -0.076 0.000 1.877 242 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 242 A C 2.242 179.770 177.584 -0.093 0.000 1.186 242 A CA 2.402 54.396 52.037 -0.072 0.000 0.620 242 A CB -0.424 18.538 19.000 -0.063 0.000 0.822 242 A HN 0.344 nan 8.150 nan 0.000 0.443 243 K N 0.009 120.341 120.400 -0.113 0.000 2.103 243 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 243 K C 1.907 178.392 176.600 -0.192 0.000 1.048 243 K CA 1.671 57.852 56.287 -0.175 0.000 0.930 243 K CB -1.032 31.353 32.500 -0.192 0.000 0.716 243 K HN 0.338 nan 8.250 nan 0.000 0.444 244 G N -0.097 108.622 108.800 -0.135 0.000 2.476 244 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 244 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 244 G C 1.530 176.353 174.900 -0.128 0.000 1.164 244 G CA 1.311 46.343 45.100 -0.113 0.000 0.768 244 G HN 0.214 nan 8.290 nan 0.000 0.560 245 V N 0.580 120.420 119.914 -0.123 0.000 2.358 245 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 245 V C 2.555 178.564 176.094 -0.142 0.000 1.047 245 V CA 2.127 64.339 62.300 -0.148 0.000 1.035 245 V CB -0.426 31.334 31.823 -0.105 0.000 0.658 245 V HN 0.542 nan 8.190 nan 0.000 0.452 246 E N 0.236 120.366 120.200 -0.116 0.000 2.058 246 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 246 E C 2.178 178.705 176.600 -0.121 0.000 0.997 246 E CA 1.910 58.250 56.400 -0.100 0.000 0.801 246 E CB -0.018 29.612 29.700 -0.116 0.000 0.746 246 E HN 0.455 nan 8.360 nan 0.000 0.450 247 V N 1.107 120.911 119.914 -0.182 0.000 2.427 247 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 247 V C 2.463 178.502 176.094 -0.093 0.000 1.051 247 V CA 1.536 63.741 62.300 -0.159 0.000 1.048 247 V CB -0.758 30.916 31.823 -0.248 0.000 0.666 247 V HN 0.393 nan 8.190 nan 0.000 0.456 248 A N 0.435 123.180 122.820 -0.126 0.000 1.892 248 A HA -0.350 3.969 4.320 -0.000 0.000 0.218 248 A C 2.046 179.545 177.584 -0.142 0.000 1.188 248 A CA 2.448 54.396 52.037 -0.149 0.000 0.631 248 A CB -0.810 18.050 19.000 -0.234 0.000 0.822 248 A HN 0.596 nan 8.150 nan 0.000 0.447 249 D N -0.944 119.374 120.400 -0.137 0.000 2.104 249 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 249 D C 1.892 178.220 176.300 0.046 0.000 0.994 249 D CA 1.690 55.703 54.000 0.022 0.000 0.830 249 D CB -0.055 40.816 40.800 0.119 0.000 0.959 249 D HN 0.201 nan 8.370 nan 0.000 0.452 250 K N -0.042 120.366 120.400 0.014 0.000 2.020 250 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 250 K C 2.177 178.796 176.600 0.032 0.000 1.050 250 K CA 0.935 57.238 56.287 0.026 0.000 0.929 250 K CB -0.956 31.557 32.500 0.022 0.000 0.714 250 K HN 0.093 nan 8.250 nan 0.000 0.443 251 V N 1.045 120.971 119.914 0.021 0.000 2.287 251 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 251 V C 2.251 178.362 176.094 0.028 0.000 1.053 251 V CA 1.784 64.098 62.300 0.024 0.000 1.027 251 V CB -0.454 31.376 31.823 0.011 0.000 0.646 251 V HN 0.245 nan 8.190 nan 0.000 0.447 252 L N -0.677 120.564 121.223 0.030 0.000 2.083 252 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 252 L C 2.377 179.281 176.870 0.057 0.000 1.083 252 L CA 1.614 56.485 54.840 0.052 0.000 0.752 252 L CB -0.482 41.632 42.059 0.092 0.000 0.899 252 L HN 0.284 nan 8.230 nan 0.000 0.433 253 K N -0.320 120.114 120.400 0.057 0.000 2.459 253 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 253 K C 1.165 177.787 176.600 0.037 0.000 1.030 253 K CA 0.569 56.884 56.287 0.047 0.000 1.026 253 K CB 0.238 32.767 32.500 0.049 0.000 0.809 253 K HN 0.375 nan 8.250 nan 0.000 0.504 254 G N 1.857 110.678 108.800 0.035 0.000 2.136 254 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 254 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 254 G C -0.316 174.604 174.900 0.032 0.000 0.989 254 G CA 0.022 45.141 45.100 0.031 0.000 0.682 254 G HN 0.368 nan 8.290 nan 0.000 0.522 255 E N -0.055 120.167 120.200 0.037 0.000 2.391 255 E HA 0.405 4.755 4.350 -0.000 0.000 0.255 255 E C 0.252 176.880 176.600 0.047 0.000 1.187 255 E CA -0.380 56.045 56.400 0.041 0.000 0.941 255 E CB 0.494 30.221 29.700 0.044 0.000 1.010 255 E HN -0.050 nan 8.360 nan 0.000 0.458 256 K N 1.586 122.016 120.400 0.050 0.000 2.227 256 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 256 K C -0.648 176.002 176.600 0.083 0.000 1.041 256 K CA -0.328 55.990 56.287 0.053 0.000 0.905 256 K CB 1.079 33.601 32.500 0.036 0.000 1.068 256 K HN 0.370 nan 8.250 nan 0.000 0.470 257 V N 0.672 120.644 119.914 0.097 0.000 2.581 257 V HA 0.413 4.533 4.120 -0.000 0.000 0.303 257 V C 0.012 176.161 176.094 0.092 0.000 1.041 257 V CA -1.079 61.330 62.300 0.182 0.000 0.907 257 V CB 1.573 33.523 31.823 0.212 0.000 0.994 257 V HN 0.642 nan 8.190 nan 0.000 0.442 258 Q N 2.635 122.406 119.800 -0.048 0.000 2.392 258 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 258 Q C 1.460 177.364 176.000 -0.160 0.000 1.003 258 Q CA 0.263 55.874 55.803 -0.320 0.000 0.888 258 Q CB 1.382 29.590 28.738 -0.884 0.000 1.260 258 Q HN 1.039 nan 8.270 nan 0.000 0.435 259 A N 3.370 126.130 122.820 -0.100 0.000 1.933 259 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 259 A C 0.312 177.908 177.584 0.020 0.000 1.175 259 A CA 1.366 53.398 52.037 -0.009 0.000 0.628 259 A CB 0.229 19.226 19.000 -0.005 0.000 0.814 259 A HN 0.562 nan 8.150 nan 0.000 0.444 260 K N -1.216 119.132 120.400 -0.086 0.000 2.443 260 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 260 K C -2.001 174.475 176.600 -0.206 0.000 0.933 260 K CA -0.369 55.901 56.287 -0.028 0.000 0.792 260 K CB 1.829 34.347 32.500 0.030 0.000 1.185 260 K HN 0.236 nan 8.250 nan 0.000 0.425 261 Y N 2.539 122.839 120.300 0.000 0.000 2.842 261 Y HA 0.238 4.787 4.550 -0.000 0.000 0.334 261 Y C -2.229 173.657 175.900 -0.024 0.000 1.019 261 Y CA -2.309 55.784 58.100 -0.011 0.000 1.258 261 Y CB 0.817 39.266 38.460 -0.019 0.000 1.106 261 Y HN 0.359 nan 8.280 nan 0.000 0.545 262 P HA 0.111 nan 4.420 nan 0.000 0.271 262 P C -0.595 176.749 177.300 0.074 0.000 1.216 262 P CA -0.077 63.064 63.100 0.069 0.000 0.776 262 P CB 1.304 33.038 31.700 0.056 0.000 0.881 263 V N 3.010 122.962 119.914 0.062 0.000 2.555 263 V HA 0.247 4.367 4.120 -0.000 0.000 0.302 263 V C 0.124 176.250 176.094 0.053 0.000 1.038 263 V CA -0.669 61.663 62.300 0.053 0.000 0.887 263 V CB 1.721 33.570 31.823 0.045 0.000 0.991 263 V HN 0.439 nan 8.190 nan 0.000 0.434 264 D N 3.153 123.575 120.400 0.037 0.000 2.372 264 D HA 0.468 5.108 4.640 -0.000 0.000 0.243 264 D C -0.276 176.035 176.300 0.018 0.000 1.121 264 D CA 0.268 54.284 54.000 0.027 0.000 0.898 264 D CB 1.238 42.046 40.800 0.013 0.000 1.202 264 D HN 0.292 nan 8.370 nan 0.000 0.428 265 L N 1.534 122.761 121.223 0.006 0.000 2.319 265 L HA 0.528 4.868 4.340 -0.000 0.000 0.267 265 L C -0.157 176.676 176.870 -0.061 0.000 1.011 265 L CA -0.917 53.901 54.840 -0.037 0.000 0.818 265 L CB 1.623 43.663 42.059 -0.031 0.000 1.316 265 L HN 0.123 nan 8.230 nan 0.000 0.432 266 K N 2.262 122.596 120.400 -0.109 0.000 2.553 266 K HA 0.385 4.705 4.320 -0.000 0.000 0.250 266 K C -1.431 175.080 176.600 -0.148 0.000 0.953 266 K CA -0.523 55.703 56.287 -0.102 0.000 0.800 266 K CB 1.543 33.995 32.500 -0.079 0.000 1.243 266 K HN 0.317 nan 8.250 nan 0.000 0.435 267 L N 4.692 125.830 121.223 -0.142 0.000 2.513 267 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 267 L C -1.108 175.651 176.870 -0.186 0.000 1.187 267 L CA 0.373 55.099 54.840 -0.189 0.000 0.895 267 L CB 0.542 42.488 42.059 -0.189 0.000 1.147 267 L HN 0.425 nan 8.230 nan 0.000 0.483 268 V N 6.505 126.296 119.914 -0.205 0.000 2.448 268 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 268 V C -0.206 175.767 176.094 -0.200 0.000 1.025 268 V CA -0.252 61.949 62.300 -0.165 0.000 0.859 268 V CB 1.699 33.450 31.823 -0.120 0.000 0.988 268 V HN 0.743 nan 8.190 nan 0.000 0.431 269 V N 2.021 121.833 119.914 -0.170 0.000 3.102 269 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 269 V C -0.288 175.770 176.094 -0.061 0.000 1.135 269 V CA -1.387 60.827 62.300 -0.144 0.000 1.022 269 V CB 1.902 33.621 31.823 -0.173 0.000 1.056 269 V HN 0.766 nan 8.190 nan 0.000 0.436 270 K N 1.869 122.255 120.400 -0.023 0.000 2.412 270 K HA 0.257 4.577 4.320 -0.000 0.000 0.281 270 K C -0.073 176.526 176.600 -0.001 0.000 1.027 270 K CA -0.154 56.130 56.287 -0.006 0.000 0.989 270 K CB 0.485 32.992 32.500 0.011 0.000 0.935 270 K HN 0.804 nan 8.250 nan 0.000 0.475 271 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 271 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481