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 1xua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHNYVIIDAF ASVPLEGNPV AVFFDADDLP PAQMQRIARE MNLSESTFVL DATA SEQUENCE KPRNGGDALI RIFTPVNELP FAGHPLLGTA IALGAHTDNH RLYLETQMGT DATA SEQUENCE IAFELERQNG SVIAASMDQP IPTWTALGRD AELLKALGIS DSTFPIEIYH DATA SEQUENCE NGPRHVFVGL PSIDALSALH PDHRALSNFH DMAINCFAGA GRRWRSRMFS DATA SEQUENCE PAYGVVEDAA TGSAAGPLAI HLARHGQIEF GQPVEILQGV EIGRPSLMFA DATA SEQUENCE KAEGRAEQLT RVEVSGNGVT FGRGTIVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.213 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 H N 1.426 120.613 119.070 0.195 0.000 2.459 2 H HA 0.466 5.021 4.556 -0.001 0.000 0.332 2 H C -0.424 175.108 175.328 0.340 0.000 1.094 2 H CA -0.488 55.724 56.048 0.273 0.000 1.224 2 H CB 1.081 31.045 29.762 0.338 0.000 1.449 2 H HN 0.403 nan 8.280 nan 0.000 0.484 3 N N 2.138 121.086 118.700 0.415 0.000 2.508 3 N HA 0.092 4.831 4.740 -0.001 0.000 0.264 3 N C -0.773 175.020 175.510 0.473 0.000 1.216 3 N CA -0.004 53.274 53.050 0.380 0.000 0.943 3 N CB 0.713 39.359 38.487 0.264 0.000 1.113 3 N HN 0.642 nan 8.380 nan 0.000 0.447 4 Y N -2.342 117.994 120.300 0.061 0.000 2.615 4 Y HA 0.757 5.306 4.550 -0.002 0.000 0.341 4 Y C -1.224 174.628 175.900 -0.079 0.000 1.089 4 Y CA -1.186 56.779 58.100 -0.224 0.000 1.049 4 Y CB 0.931 38.836 38.460 -0.924 0.000 1.296 4 Y HN 0.099 nan 8.280 nan 0.000 0.470 5 V N 3.490 123.339 119.914 -0.107 0.000 2.656 5 V HA 0.410 4.529 4.120 -0.001 0.000 0.307 5 V C -0.386 175.662 176.094 -0.077 0.000 1.051 5 V CA -0.917 61.317 62.300 -0.110 0.000 0.893 5 V CB 1.884 33.759 31.823 0.086 0.000 0.999 5 V HN 0.701 nan 8.190 nan 0.000 0.426 6 I N 5.487 126.035 120.570 -0.036 0.000 2.297 6 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 6 I C -0.561 175.611 176.117 0.091 0.000 1.033 6 I CA -0.202 61.149 61.300 0.085 0.000 1.253 6 I CB 0.782 38.924 38.000 0.238 0.000 1.396 6 I HN 0.306 nan 8.210 nan 0.000 0.476 7 I N 5.129 125.728 120.570 0.048 0.000 2.359 7 I HA 0.230 4.400 4.170 -0.001 0.000 0.294 7 I C -0.177 175.974 176.117 0.056 0.000 0.987 7 I CA -0.505 60.820 61.300 0.042 0.000 1.225 7 I CB 1.384 39.376 38.000 -0.013 0.000 1.366 7 I HN 0.451 nan 8.210 nan 0.000 0.466 8 D N 5.807 126.247 120.400 0.066 0.000 2.393 8 D HA 0.393 5.032 4.640 -0.001 0.000 0.232 8 D C 0.302 176.629 176.300 0.044 0.000 1.192 8 D CA 0.009 54.042 54.000 0.054 0.000 0.882 8 D CB 1.395 42.225 40.800 0.050 0.000 1.038 8 D HN 0.581 nan 8.370 nan 0.000 0.499 9 A N 1.923 124.781 122.820 0.064 0.000 2.316 9 A HA 0.471 4.790 4.320 -0.001 0.000 0.284 9 A C 0.071 177.704 177.584 0.082 0.000 1.115 9 A CA -0.393 51.631 52.037 -0.021 0.000 0.812 9 A CB 0.052 19.046 19.000 -0.010 0.000 1.064 9 A HN 0.515 nan 8.150 nan 0.000 0.489 10 F N -1.487 118.495 119.950 0.053 0.000 3.071 10 F HA -0.104 4.422 4.527 -0.002 0.000 0.295 10 F C 0.699 176.497 175.800 -0.003 0.000 0.919 10 F CA 1.153 59.160 58.000 0.012 0.000 1.050 10 F CB -1.787 37.193 39.000 -0.034 0.000 1.040 10 F HN 1.150 nan 8.300 nan 0.000 0.692 11 A N -0.586 122.317 122.820 0.137 0.000 2.606 11 A HA 0.799 5.119 4.320 -0.001 0.000 0.293 11 A C 0.579 178.213 177.584 0.083 0.000 1.082 11 A CA 0.048 52.142 52.037 0.096 0.000 0.685 11 A CB 1.105 20.147 19.000 0.070 0.000 1.284 11 A HN 0.555 nan 8.150 nan 0.000 0.408 12 S N -0.609 115.137 115.700 0.076 0.000 2.512 12 S HA 0.417 4.887 4.470 -0.001 0.000 0.216 12 S C 0.161 174.795 174.600 0.056 0.000 1.006 12 S CA 0.431 58.671 58.200 0.068 0.000 0.915 12 S CB 0.259 63.502 63.200 0.072 0.000 0.824 12 S HN 1.548 nan 8.310 nan 0.000 0.497 13 V N 2.797 122.744 119.914 0.056 0.000 2.760 13 V HA 0.559 4.678 4.120 -0.001 0.000 0.309 13 V C -2.946 173.189 176.094 0.068 0.000 1.077 13 V CA -2.374 59.960 62.300 0.056 0.000 0.910 13 V CB 2.273 34.124 31.823 0.046 0.000 1.008 13 V HN 0.035 nan 8.190 nan 0.000 0.424 14 P HA 0.333 nan 4.420 nan 0.000 0.268 14 P C 0.567 177.923 177.300 0.093 0.000 1.208 14 P CA 0.432 63.622 63.100 0.151 0.000 0.777 14 P CB 0.263 32.120 31.700 0.261 0.000 0.875 15 L N -2.768 118.464 121.223 0.014 0.000 5.044 15 L HA -0.250 4.089 4.340 -0.001 0.000 0.412 15 L C 0.584 177.429 176.870 -0.042 0.000 0.971 15 L CA 1.014 55.815 54.840 -0.066 0.000 1.411 15 L CB -1.547 40.504 42.059 -0.014 0.000 1.884 15 L HN 0.486 nan 8.230 nan 0.000 0.631 16 E N -0.168 120.026 120.200 -0.010 0.000 2.285 16 E HA 0.611 4.960 4.350 -0.001 0.000 0.254 16 E C 0.919 177.520 176.600 0.001 0.000 1.011 16 E CA -0.139 56.258 56.400 -0.006 0.000 0.873 16 E CB 1.165 30.872 29.700 0.012 0.000 1.229 16 E HN 0.143 nan 8.360 nan 0.000 0.422 17 G N 1.216 110.022 108.800 0.011 0.000 2.601 17 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.252 17 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.252 17 G C -0.421 174.474 174.900 -0.007 0.000 1.294 17 G CA -0.093 45.029 45.100 0.036 0.000 0.912 17 G HN 0.496 nan 8.290 nan 0.000 0.574 18 N N 1.352 120.061 118.700 0.014 0.000 2.442 18 N HA 0.632 5.372 4.740 -0.001 0.000 0.274 18 N C -2.699 172.842 175.510 0.052 0.000 1.002 18 N CA -1.683 51.323 53.050 -0.074 0.000 0.910 18 N CB 2.017 40.303 38.487 -0.336 0.000 1.244 18 N HN 0.304 nan 8.380 nan 0.000 0.492 19 P HA 0.087 nan 4.420 nan 0.000 0.271 19 P C -0.905 176.517 177.300 0.204 0.000 1.216 19 P CA -0.260 62.885 63.100 0.075 0.000 0.776 19 P CB 1.078 32.772 31.700 -0.010 0.000 0.881 20 V N 2.084 122.071 119.914 0.122 0.000 2.709 20 V HA 0.741 4.860 4.120 -0.001 0.000 0.308 20 V C -1.023 175.062 176.094 -0.015 0.000 1.062 20 V CA -1.029 61.293 62.300 0.037 0.000 0.901 20 V CB 1.836 33.578 31.823 -0.135 0.000 1.003 20 V HN 0.640 nan 8.190 nan 0.000 0.425 21 A N 5.926 128.727 122.820 -0.032 0.000 2.276 21 A HA 0.745 5.064 4.320 -0.001 0.000 0.300 21 A C -0.686 176.709 177.584 -0.315 0.000 1.235 21 A CA -0.386 51.580 52.037 -0.119 0.000 0.867 21 A CB 0.955 19.913 19.000 -0.069 0.000 1.137 21 A HN 1.086 nan 8.150 nan 0.000 0.527 22 V N 3.670 123.324 119.914 -0.433 0.000 2.334 22 V HA 0.345 4.465 4.120 -0.001 0.000 0.281 22 V C -0.898 174.703 176.094 -0.822 0.000 1.016 22 V CA -0.180 61.788 62.300 -0.553 0.000 0.832 22 V CB 0.452 31.984 31.823 -0.484 0.000 0.999 22 V HN 0.711 nan 8.190 nan 0.000 0.439 23 F N 4.717 124.291 119.950 -0.626 0.000 2.410 23 F HA 0.618 5.143 4.527 -0.002 0.000 0.349 23 F C 0.118 175.660 175.800 -0.431 0.000 1.117 23 F CA -0.382 57.369 58.000 -0.415 0.000 1.104 23 F CB 0.986 39.742 39.000 -0.408 0.000 1.122 23 F HN 0.306 nan 8.300 nan 0.000 0.483 24 F N 1.690 121.776 119.950 0.226 0.000 2.378 24 F HA 0.248 4.774 4.527 -0.001 0.000 0.325 24 F C 0.637 176.617 175.800 0.300 0.000 1.097 24 F CA -1.081 57.041 58.000 0.204 0.000 1.079 24 F CB 0.493 39.597 39.000 0.173 0.000 1.240 24 F HN 0.502 nan 8.300 nan 0.000 0.519 25 D N 0.633 121.291 120.400 0.430 0.000 2.697 25 D HA -0.203 4.437 4.640 -0.001 0.000 0.235 25 D C 0.596 177.126 176.300 0.383 0.000 1.167 25 D CA 0.800 55.006 54.000 0.344 0.000 0.656 25 D CB -0.985 39.999 40.800 0.307 0.000 1.025 25 D HN 0.644 nan 8.370 nan 0.000 0.419 26 A N -0.058 122.929 122.820 0.278 0.000 2.307 26 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 26 A C 1.699 179.356 177.584 0.121 0.000 1.228 26 A CA 0.001 52.140 52.037 0.171 0.000 0.857 26 A CB 0.255 19.375 19.000 0.200 0.000 0.897 26 A HN 0.220 nan 8.150 nan 0.000 0.495 27 D N 1.294 121.782 120.400 0.146 0.000 2.265 27 D HA -0.171 4.468 4.640 -0.001 0.000 0.208 27 D C 0.695 177.039 176.300 0.074 0.000 0.977 27 D CA 1.449 55.506 54.000 0.096 0.000 0.871 27 D CB -0.049 40.807 40.800 0.094 0.000 0.925 27 D HN 0.758 nan 8.370 nan 0.000 0.485 28 D N 0.310 120.776 120.400 0.110 0.000 2.350 28 D HA -0.047 4.592 4.640 -0.001 0.000 0.213 28 D C 0.827 177.150 176.300 0.038 0.000 1.031 28 D CA -0.041 54.012 54.000 0.087 0.000 0.861 28 D CB 0.162 41.040 40.800 0.130 0.000 0.926 28 D HN 0.187 nan 8.370 nan 0.000 0.520 29 L N 1.726 122.937 121.223 -0.020 0.000 2.276 29 L HA 0.351 4.690 4.340 -0.001 0.000 0.286 29 L C -2.246 174.532 176.870 -0.154 0.000 1.061 29 L CA -1.916 52.846 54.840 -0.131 0.000 0.807 29 L CB 1.260 43.141 42.059 -0.297 0.000 1.177 29 L HN -0.293 nan 8.230 nan 0.000 0.429 30 P HA 0.120 nan 4.420 nan 0.000 0.271 30 P C -1.998 175.178 177.300 -0.206 0.000 1.218 30 P CA -1.240 61.782 63.100 -0.130 0.000 0.780 30 P CB 0.171 31.811 31.700 -0.099 0.000 0.901 31 P HA -0.215 nan 4.420 nan 0.000 0.218 31 P C 1.091 178.245 177.300 -0.243 0.000 1.148 31 P CA 1.639 64.649 63.100 -0.150 0.000 0.822 31 P CB -0.340 31.382 31.700 0.037 0.000 0.784 32 A N -0.166 122.555 122.820 -0.165 0.000 1.933 32 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 32 A C 2.459 179.888 177.584 -0.259 0.000 1.175 32 A CA 1.933 53.872 52.037 -0.163 0.000 0.628 32 A CB -1.339 17.600 19.000 -0.101 0.000 0.814 32 A HN 0.146 nan 8.150 nan 0.000 0.444 33 Q N -0.590 119.037 119.800 -0.289 0.000 2.119 33 Q HA -0.044 4.295 4.340 -0.001 0.000 0.201 33 Q C 2.014 177.695 176.000 -0.532 0.000 0.972 33 Q CA 1.811 57.418 55.803 -0.326 0.000 0.847 33 Q CB -0.379 28.202 28.738 -0.263 0.000 0.903 33 Q HN 0.698 nan 8.270 nan 0.000 0.433 34 M N -0.504 118.605 119.600 -0.817 0.000 2.108 34 M HA -0.235 4.244 4.480 -0.001 0.000 0.261 34 M C 2.159 177.729 176.300 -1.218 0.000 1.066 34 M CA 1.816 56.247 55.300 -1.449 0.000 1.107 34 M CB -0.240 31.158 32.600 -2.002 0.000 1.356 34 M HN 0.202 nan 8.290 nan 0.000 0.406 35 Q N 0.765 119.937 119.800 -1.048 0.000 2.119 35 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 35 Q C 1.819 177.647 176.000 -0.285 0.000 0.972 35 Q CA 1.781 57.232 55.803 -0.586 0.000 0.847 35 Q CB -0.080 28.503 28.738 -0.257 0.000 0.903 35 Q HN 0.381 nan 8.270 nan 0.000 0.433 36 R N -0.493 119.840 120.500 -0.277 0.000 2.092 36 R HA -0.019 4.320 4.340 -0.001 0.000 0.231 36 R C 2.316 178.521 176.300 -0.158 0.000 1.119 36 R CA 1.508 57.506 56.100 -0.169 0.000 0.970 36 R CB -0.329 29.881 30.300 -0.150 0.000 0.864 36 R HN 0.331 nan 8.270 nan 0.000 0.440 37 I N 0.502 120.932 120.570 -0.233 0.000 2.315 37 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 37 I C 2.556 178.609 176.117 -0.107 0.000 1.117 37 I CA 1.054 62.226 61.300 -0.214 0.000 1.404 37 I CB -0.350 37.435 38.000 -0.359 0.000 1.071 37 I HN 0.192 nan 8.210 nan 0.000 0.419 38 A N 0.784 123.573 122.820 -0.050 0.000 1.902 38 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 38 A C 2.333 179.947 177.584 0.050 0.000 1.181 38 A CA 1.837 53.913 52.037 0.064 0.000 0.623 38 A CB -0.491 18.606 19.000 0.163 0.000 0.818 38 A HN 0.264 nan 8.150 nan 0.000 0.443 39 R N 0.388 120.897 120.500 0.016 0.000 2.092 39 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 39 R C 1.910 178.222 176.300 0.019 0.000 1.119 39 R CA 1.965 58.081 56.100 0.027 0.000 0.970 39 R CB -0.689 29.621 30.300 0.016 0.000 0.864 39 R HN 0.597 nan 8.270 nan 0.000 0.440 40 E N -0.351 119.846 120.200 -0.006 0.000 2.058 40 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 40 E C 1.587 178.200 176.600 0.021 0.000 0.997 40 E CA 1.793 58.192 56.400 -0.002 0.000 0.801 40 E CB -0.109 29.573 29.700 -0.030 0.000 0.746 40 E HN 0.213 nan 8.360 nan 0.000 0.450 41 M N 0.068 119.688 119.600 0.033 0.000 2.254 41 M HA 0.015 4.495 4.480 -0.001 0.000 0.265 41 M C 1.107 177.446 176.300 0.065 0.000 1.066 41 M CA 1.093 56.428 55.300 0.059 0.000 1.123 41 M CB -1.238 31.420 32.600 0.096 0.000 1.388 41 M HN 0.203 nan 8.290 nan 0.000 0.425 42 N N 0.499 119.238 118.700 0.064 0.000 2.708 42 N HA -0.163 4.577 4.740 -0.001 0.000 0.251 42 N C -0.807 174.746 175.510 0.071 0.000 1.123 42 N CA 0.397 53.486 53.050 0.065 0.000 0.739 42 N CB -1.228 37.290 38.487 0.052 0.000 1.113 42 N HN 0.342 nan 8.380 nan 0.000 0.561 43 L N -0.844 120.429 121.223 0.084 0.000 2.454 43 L HA 0.294 4.633 4.340 -0.001 0.000 0.256 43 L C 1.855 178.792 176.870 0.110 0.000 1.136 43 L CA -0.502 54.391 54.840 0.088 0.000 0.804 43 L CB 0.545 42.662 42.059 0.095 0.000 1.181 43 L HN -0.047 nan 8.230 nan 0.000 0.469 44 S N -0.502 115.270 115.700 0.120 0.000 2.387 44 S HA -0.134 4.335 4.470 -0.001 0.000 0.230 44 S C 0.100 174.806 174.600 0.177 0.000 1.035 44 S CA 1.435 59.721 58.200 0.144 0.000 1.014 44 S CB -0.145 63.123 63.200 0.115 0.000 0.836 44 S HN 0.581 nan 8.310 nan 0.000 0.466 45 E N -0.945 119.370 120.200 0.191 0.000 2.392 45 E HA 0.556 4.905 4.350 -0.001 0.000 0.279 45 E C -1.452 175.199 176.600 0.085 0.000 0.964 45 E CA -0.281 56.193 56.400 0.124 0.000 0.777 45 E CB 2.209 31.934 29.700 0.041 0.000 1.249 45 E HN -0.063 nan 8.360 nan 0.000 0.449 46 S N 0.515 116.279 115.700 0.107 0.000 2.503 46 S HA 0.762 5.231 4.470 -0.001 0.000 0.301 46 S C -0.758 173.822 174.600 -0.032 0.000 1.087 46 S CA -0.866 57.355 58.200 0.035 0.000 1.042 46 S CB 1.488 64.750 63.200 0.103 0.000 1.043 46 S HN 0.560 nan 8.310 nan 0.000 0.489 47 T N -0.394 114.010 114.554 -0.250 0.000 2.924 47 T HA 0.819 5.169 4.350 -0.001 0.000 0.291 47 T C -1.136 173.220 174.700 -0.573 0.000 1.045 47 T CA -0.662 61.308 62.100 -0.216 0.000 1.015 47 T CB 0.673 69.446 68.868 -0.159 0.000 1.103 47 T HN 0.307 nan 8.240 nan 0.000 0.496 48 F N 0.476 120.468 119.950 0.070 0.000 2.507 48 F HA 0.557 5.082 4.527 -0.002 0.000 0.328 48 F C -0.384 175.414 175.800 -0.003 0.000 1.136 48 F CA -1.141 56.881 58.000 0.037 0.000 0.930 48 F CB 2.257 41.279 39.000 0.036 0.000 1.166 48 F HN 0.392 nan 8.300 nan 0.000 0.436 49 V N 5.413 125.368 119.914 0.068 0.000 2.383 49 V HA 0.459 4.578 4.120 -0.001 0.000 0.275 49 V C -0.070 176.097 176.094 0.121 0.000 1.036 49 V CA -0.477 61.850 62.300 0.045 0.000 0.889 49 V CB 1.037 32.849 31.823 -0.019 0.000 0.985 49 V HN 0.563 nan 8.190 nan 0.000 0.459 50 L N 4.040 125.327 121.223 0.107 0.000 2.354 50 L HA 0.581 4.920 4.340 -0.001 0.000 0.264 50 L C 0.119 177.041 176.870 0.088 0.000 1.008 50 L CA -1.137 53.766 54.840 0.105 0.000 0.819 50 L CB 2.049 44.166 42.059 0.097 0.000 1.339 50 L HN 0.460 nan 8.230 nan 0.000 0.420 51 K N 2.209 122.659 120.400 0.084 0.000 2.527 51 K HA 0.062 4.381 4.320 -0.001 0.000 0.278 51 K C -2.268 174.370 176.600 0.062 0.000 0.981 51 K CA -1.015 55.314 56.287 0.071 0.000 1.009 51 K CB -0.108 32.431 32.500 0.065 0.000 0.895 51 K HN 0.283 nan 8.250 nan 0.000 0.493 52 P HA 0.083 nan 4.420 nan 0.000 0.275 52 P C -0.590 176.738 177.300 0.046 0.000 1.228 52 P CA -0.133 63.000 63.100 0.056 0.000 0.786 52 P CB 0.881 32.615 31.700 0.057 0.000 0.927 53 R N 0.956 121.482 120.500 0.043 0.000 2.446 53 R HA 0.165 4.504 4.340 -0.001 0.000 0.254 53 R C 0.461 176.777 176.300 0.027 0.000 0.918 53 R CA 0.138 56.259 56.100 0.034 0.000 1.069 53 R CB 0.165 30.486 30.300 0.034 0.000 1.194 53 R HN 0.385 nan 8.270 nan 0.000 0.534 54 N N -0.589 118.128 118.700 0.028 0.000 2.545 54 N HA 0.099 4.838 4.740 -0.001 0.000 0.283 54 N C 0.092 175.608 175.510 0.011 0.000 1.596 54 N CA 0.696 53.757 53.050 0.019 0.000 0.862 54 N CB 1.145 39.644 38.487 0.020 0.000 1.422 54 N HN 0.212 nan 8.380 nan 0.000 0.489 55 G N -1.092 107.716 108.800 0.013 0.000 2.199 55 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.254 55 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.254 55 G C 0.677 175.584 174.900 0.012 0.000 0.982 55 G CA 0.096 45.196 45.100 -0.000 0.000 0.632 55 G HN 0.661 nan 8.290 nan 0.000 0.529 56 G N -0.472 108.358 108.800 0.048 0.000 2.647 56 G HA2 0.394 4.353 3.960 -0.001 0.000 0.271 56 G HA3 0.394 4.353 3.960 -0.001 0.000 0.271 56 G C 0.635 175.601 174.900 0.110 0.000 1.300 56 G CA 0.616 45.782 45.100 0.110 0.000 0.997 56 G HN 0.120 nan 8.290 nan 0.000 0.533 57 D N -0.281 120.204 120.400 0.141 0.000 2.249 57 D HA 0.294 4.933 4.640 -0.001 0.000 0.205 57 D C 1.069 177.412 176.300 0.071 0.000 0.962 57 D CA 1.463 55.523 54.000 0.100 0.000 0.860 57 D CB 0.465 41.323 40.800 0.096 0.000 0.955 57 D HN 0.537 nan 8.370 nan 0.000 0.505 58 A N -0.039 122.824 122.820 0.072 0.000 2.586 58 A HA 0.481 4.800 4.320 -0.001 0.000 0.291 58 A C -2.082 175.542 177.584 0.068 0.000 1.062 58 A CA -0.710 51.364 52.037 0.061 0.000 0.666 58 A CB 1.001 20.023 19.000 0.037 0.000 1.281 58 A HN 0.037 nan 8.150 nan 0.000 0.421 59 L N 1.693 122.956 121.223 0.067 0.000 2.296 59 L HA 0.759 5.098 4.340 -0.001 0.000 0.286 59 L C -1.257 175.656 176.870 0.071 0.000 1.023 59 L CA -0.452 54.430 54.840 0.071 0.000 0.812 59 L CB 1.045 43.145 42.059 0.069 0.000 1.223 59 L HN 0.503 nan 8.230 nan 0.000 0.421 60 I N 5.447 126.058 120.570 0.068 0.000 2.389 60 I HA 0.448 4.617 4.170 -0.001 0.000 0.288 60 I C 0.100 176.264 176.117 0.079 0.000 0.999 60 I CA -0.406 60.932 61.300 0.063 0.000 1.129 60 I CB 1.269 39.281 38.000 0.019 0.000 1.288 60 I HN 0.627 nan 8.210 nan 0.000 0.444 61 R N 6.280 126.869 120.500 0.148 0.000 2.368 61 R HA 0.712 5.052 4.340 -0.001 0.000 0.302 61 R C -0.702 175.712 176.300 0.191 0.000 1.002 61 R CA -0.651 55.530 56.100 0.135 0.000 0.929 61 R CB 1.864 32.303 30.300 0.231 0.000 1.073 61 R HN 0.482 nan 8.270 nan 0.000 0.464 62 I N 3.586 124.099 120.570 -0.096 0.000 2.389 62 I HA 0.349 4.518 4.170 -0.001 0.000 0.288 62 I C -0.888 175.067 176.117 -0.271 0.000 0.999 62 I CA -0.480 60.778 61.300 -0.070 0.000 1.129 62 I CB 1.084 39.003 38.000 -0.134 0.000 1.288 62 I HN 0.378 nan 8.210 nan 0.000 0.444 63 F N 3.373 123.381 119.950 0.098 0.000 2.529 63 F HA 0.423 4.949 4.527 -0.002 0.000 0.320 63 F C 0.852 176.693 175.800 0.068 0.000 1.118 63 F CA -0.694 57.358 58.000 0.087 0.000 0.915 63 F CB 2.203 41.290 39.000 0.144 0.000 1.161 63 F HN 0.430 nan 8.300 nan 0.000 0.445 64 T N -0.373 114.300 114.554 0.199 0.000 2.732 64 T HA 0.263 4.612 4.350 -0.001 0.000 0.287 64 T C -1.998 172.819 174.700 0.196 0.000 0.993 64 T CA -1.626 60.578 62.100 0.173 0.000 0.966 64 T CB 1.061 70.018 68.868 0.148 0.000 1.047 64 T HN 0.295 nan 8.240 nan 0.000 0.527 65 P HA -0.012 nan 4.420 nan 0.000 0.221 65 P C 1.310 178.685 177.300 0.124 0.000 1.145 65 P CA 0.889 64.065 63.100 0.127 0.000 0.795 65 P CB -0.162 31.604 31.700 0.109 0.000 0.775 66 V N -5.576 114.426 119.914 0.147 0.000 3.612 66 V HA 0.316 4.435 4.120 -0.001 0.000 0.268 66 V C 0.290 176.477 176.094 0.156 0.000 1.365 66 V CA 0.067 62.450 62.300 0.138 0.000 1.044 66 V CB -0.445 31.458 31.823 0.134 0.000 0.820 66 V HN 0.119 nan 8.190 nan 0.000 0.444 67 N N -0.128 118.683 118.700 0.184 0.000 2.927 67 N HA 0.284 5.023 4.740 -0.001 0.000 0.248 67 N C -1.370 174.218 175.510 0.130 0.000 1.443 67 N CA -0.429 52.719 53.050 0.165 0.000 0.870 67 N CB 2.403 40.981 38.487 0.152 0.000 1.444 67 N HN 0.316 nan 8.380 nan 0.000 0.519 68 E N 0.518 120.719 120.200 0.001 0.000 2.266 68 E HA 0.484 4.833 4.350 -0.001 0.000 0.277 68 E C -0.849 175.602 176.600 -0.248 0.000 1.018 68 E CA -0.612 55.575 56.400 -0.355 0.000 0.840 68 E CB 1.000 30.346 29.700 -0.591 0.000 1.082 68 E HN 0.443 nan 8.360 nan 0.000 0.395 69 L N 5.595 126.636 121.223 -0.304 0.000 2.334 69 L HA 0.401 4.740 4.340 -0.001 0.000 0.273 69 L C -1.660 175.111 176.870 -0.165 0.000 1.013 69 L CA -1.943 52.763 54.840 -0.225 0.000 0.816 69 L CB 2.052 43.944 42.059 -0.278 0.000 1.278 69 L HN 0.587 nan 8.230 nan 0.000 0.431 70 P HA 0.002 nan 4.420 nan 0.000 0.235 70 P C -0.321 177.049 177.300 0.116 0.000 1.177 70 P CA 0.745 63.849 63.100 0.007 0.000 0.785 70 P CB 0.454 32.180 31.700 0.042 0.000 0.885 71 F N 0.004 119.909 119.950 -0.076 0.000 2.688 71 F HA 0.592 5.118 4.527 -0.001 0.000 0.308 71 F C -2.118 173.658 175.800 -0.040 0.000 1.117 71 F CA -0.926 57.051 58.000 -0.037 0.000 0.976 71 F CB 1.478 40.465 39.000 -0.021 0.000 1.291 71 F HN -0.039 nan 8.300 nan 0.000 0.439 72 A N 2.427 124.633 122.820 -1.024 0.000 2.577 72 A HA 0.586 4.905 4.320 -0.001 0.000 0.297 72 A C -0.132 176.982 177.584 -0.784 0.000 1.060 72 A CA -0.168 51.443 52.037 -0.710 0.000 0.697 72 A CB 0.965 19.767 19.000 -0.329 0.000 1.281 72 A HN 1.461 nan 8.150 nan 0.000 0.402 73 G N 0.260 108.818 108.800 -0.403 0.000 2.417 73 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.212 73 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.212 73 G C 1.367 176.306 174.900 0.064 0.000 1.187 73 G CA 1.317 46.352 45.100 -0.109 0.000 0.804 73 G HN 1.143 nan 8.290 nan 0.000 0.534 74 H N 2.024 121.161 119.070 0.112 0.000 2.353 74 H HA -0.002 4.553 4.556 -0.001 0.000 0.300 74 H C -0.464 174.831 175.328 -0.054 0.000 1.090 74 H CA 1.539 57.647 56.048 0.101 0.000 1.327 74 H CB -1.229 28.675 29.762 0.237 0.000 1.383 74 H HN 0.279 nan 8.280 nan 0.000 0.508 75 P HA -0.082 nan 4.420 nan 0.000 0.219 75 P C 2.077 179.193 177.300 -0.308 0.000 1.150 75 P CA 0.573 63.330 63.100 -0.573 0.000 0.814 75 P CB -0.095 31.336 31.700 -0.449 0.000 0.787 76 L N -1.179 119.920 121.223 -0.206 0.000 2.131 76 L HA -0.015 4.324 4.340 -0.001 0.000 0.206 76 L C 2.292 179.102 176.870 -0.101 0.000 1.087 76 L CA 1.208 55.997 54.840 -0.085 0.000 0.767 76 L CB -1.479 40.649 42.059 0.115 0.000 0.917 76 L HN -0.158 nan 8.230 nan 0.000 0.441 77 L N -0.561 120.650 121.223 -0.018 0.000 1.990 77 L HA -0.139 4.201 4.340 -0.001 0.000 0.213 77 L C 2.309 179.057 176.870 -0.204 0.000 1.072 77 L CA 2.287 57.083 54.840 -0.074 0.000 0.755 77 L CB -1.220 40.681 42.059 -0.264 0.000 0.889 77 L HN 0.293 nan 8.230 nan 0.000 0.432 78 G N -2.434 106.233 108.800 -0.220 0.000 2.422 78 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 78 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 78 G C 1.443 176.230 174.900 -0.188 0.000 1.146 78 G CA 1.097 46.088 45.100 -0.182 0.000 0.769 78 G HN 0.441 nan 8.290 nan 0.000 0.547 79 T N 1.602 116.013 114.554 -0.237 0.000 2.746 79 T HA 0.005 4.355 4.350 -0.001 0.000 0.267 79 T C 2.801 177.339 174.700 -0.270 0.000 1.039 79 T CA 1.481 63.433 62.100 -0.246 0.000 1.142 79 T CB -0.303 68.415 68.868 -0.250 0.000 0.866 79 T HN 0.366 nan 8.240 nan 0.000 0.444 80 A N 0.896 123.465 122.820 -0.417 0.000 1.930 80 A HA 0.048 4.368 4.320 -0.001 0.000 0.217 80 A C 2.274 179.705 177.584 -0.255 0.000 1.175 80 A CA 1.001 52.731 52.037 -0.511 0.000 0.627 80 A CB -0.676 17.661 19.000 -1.105 0.000 0.815 80 A HN 0.511 nan 8.150 nan 0.000 0.443 81 I N -0.352 120.109 120.570 -0.183 0.000 2.252 81 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 81 I C 2.967 179.065 176.117 -0.033 0.000 1.102 81 I CA 0.971 62.221 61.300 -0.084 0.000 1.385 81 I CB -0.289 37.670 38.000 -0.069 0.000 1.064 81 I HN 0.361 nan 8.210 nan 0.000 0.414 82 A N 0.581 123.389 122.820 -0.019 0.000 1.877 82 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 82 A C 2.211 179.878 177.584 0.137 0.000 1.186 82 A CA 1.512 53.607 52.037 0.096 0.000 0.620 82 A CB -0.814 18.277 19.000 0.152 0.000 0.822 82 A HN 0.380 nan 8.150 nan 0.000 0.443 83 L N 0.129 121.369 121.223 0.029 0.000 2.376 83 L HA 0.111 4.450 4.340 -0.001 0.000 0.219 83 L C 2.237 179.100 176.870 -0.011 0.000 1.133 83 L CA 1.543 56.330 54.840 -0.089 0.000 0.816 83 L CB -0.716 41.260 42.059 -0.139 0.000 0.933 83 L HN 0.301 nan 8.230 nan 0.000 0.449 84 G N -0.725 108.073 108.800 -0.005 0.000 2.450 84 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 84 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 84 G C 1.557 176.494 174.900 0.062 0.000 1.130 84 G CA 0.632 45.742 45.100 0.017 0.000 0.760 84 G HN 0.568 nan 8.290 nan 0.000 0.557 85 A N -0.163 122.717 122.820 0.100 0.000 2.121 85 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 85 A C 1.958 179.577 177.584 0.058 0.000 1.154 85 A CA 1.164 53.242 52.037 0.069 0.000 0.679 85 A CB -0.553 18.469 19.000 0.037 0.000 0.795 85 A HN 0.595 nan 8.150 nan 0.000 0.458 86 H N -0.422 118.609 119.070 -0.065 0.000 2.436 86 H HA -0.009 4.546 4.556 -0.001 0.000 0.294 86 H C 1.052 176.357 175.328 -0.038 0.000 1.048 86 H CA 1.238 57.244 56.048 -0.071 0.000 1.353 86 H CB 0.253 29.972 29.762 -0.072 0.000 1.414 86 H HN 0.662 nan 8.280 nan 0.000 0.536 87 T N -2.256 112.357 114.554 0.098 0.000 2.773 87 T HA 0.177 4.526 4.350 -0.001 0.000 0.278 87 T C 0.114 174.838 174.700 0.040 0.000 1.011 87 T CA -0.928 61.205 62.100 0.054 0.000 1.014 87 T CB 2.179 71.080 68.868 0.055 0.000 1.293 87 T HN -0.095 nan 8.240 nan 0.000 0.554 88 D N 0.211 120.634 120.400 0.038 0.000 2.402 88 D HA 0.193 4.832 4.640 -0.001 0.000 0.216 88 D C -0.083 176.257 176.300 0.065 0.000 1.128 88 D CA -0.284 53.743 54.000 0.044 0.000 0.833 88 D CB 0.028 40.850 40.800 0.036 0.000 0.971 88 D HN 0.349 nan 8.370 nan 0.000 0.503 89 N N 0.884 119.614 118.700 0.051 0.000 2.454 89 N HA -0.042 4.697 4.740 -0.001 0.000 0.254 89 N C 1.099 176.656 175.510 0.079 0.000 1.228 89 N CA 0.355 53.427 53.050 0.036 0.000 0.900 89 N CB 0.749 39.236 38.487 -0.001 0.000 1.089 89 N HN 0.405 nan 8.380 nan 0.000 0.449 90 H N -0.559 118.516 119.070 0.008 0.000 2.622 90 H HA 0.312 4.867 4.556 -0.001 0.000 0.269 90 H C -0.053 175.266 175.328 -0.016 0.000 0.977 90 H CA -0.072 55.976 56.048 0.000 0.000 1.179 90 H CB 0.584 30.350 29.762 0.006 0.000 1.458 90 H HN 0.071 nan 8.280 nan 0.000 0.531 91 R N 1.614 121.962 120.500 -0.254 0.000 2.343 91 R HA 0.443 4.782 4.340 -0.001 0.000 0.320 91 R C -1.211 174.930 176.300 -0.265 0.000 0.956 91 R CA -0.550 55.389 56.100 -0.268 0.000 0.836 91 R CB 1.632 31.755 30.300 -0.294 0.000 1.151 91 R HN 0.269 nan 8.270 nan 0.000 0.450 92 L N 3.267 124.307 121.223 -0.306 0.000 2.333 92 L HA 0.556 4.896 4.340 -0.001 0.000 0.269 92 L C -1.002 175.597 176.870 -0.453 0.000 1.010 92 L CA -1.092 53.602 54.840 -0.242 0.000 0.818 92 L CB 1.639 43.625 42.059 -0.121 0.000 1.306 92 L HN 0.440 nan 8.230 nan 0.000 0.430 93 Y N 2.210 122.574 120.300 0.106 0.000 2.332 93 Y HA 0.516 5.066 4.550 -0.001 0.000 0.326 93 Y C -0.549 175.423 175.900 0.120 0.000 0.978 93 Y CA -0.507 57.672 58.100 0.132 0.000 1.205 93 Y CB 1.472 39.979 38.460 0.078 0.000 1.131 93 Y HN 0.236 nan 8.280 nan 0.000 0.462 94 L N 4.002 125.392 121.223 0.279 0.000 2.305 94 L HA 0.465 4.804 4.340 -0.001 0.000 0.284 94 L C -0.118 176.872 176.870 0.199 0.000 1.013 94 L CA -0.755 54.199 54.840 0.190 0.000 0.819 94 L CB 1.481 43.620 42.059 0.133 0.000 1.227 94 L HN 0.590 nan 8.230 nan 0.000 0.417 95 E N 2.159 122.446 120.200 0.145 0.000 2.373 95 E HA 0.315 4.665 4.350 -0.001 0.000 0.267 95 E C -0.096 176.575 176.600 0.119 0.000 1.032 95 E CA -0.019 56.454 56.400 0.122 0.000 0.889 95 E CB 1.191 30.944 29.700 0.090 0.000 0.984 95 E HN 0.651 nan 8.360 nan 0.000 0.425 96 T N -1.478 113.147 114.554 0.118 0.000 2.778 96 T HA 0.104 4.454 4.350 -0.001 0.000 0.293 96 T C 0.762 175.511 174.700 0.082 0.000 1.144 96 T CA -0.865 61.303 62.100 0.113 0.000 1.010 96 T CB 1.466 70.448 68.868 0.190 0.000 1.325 96 T HN 0.486 nan 8.240 nan 0.000 0.515 97 Q N -0.687 119.152 119.800 0.065 0.000 2.181 97 Q HA -0.073 4.266 4.340 -0.001 0.000 0.205 97 Q C 1.408 177.439 176.000 0.053 0.000 0.980 97 Q CA 1.236 57.066 55.803 0.046 0.000 0.862 97 Q CB -0.183 28.571 28.738 0.026 0.000 0.905 97 Q HN 0.576 nan 8.270 nan 0.000 0.429 98 M N -0.309 119.332 119.600 0.069 0.000 2.618 98 M HA 0.156 4.635 4.480 -0.001 0.000 0.240 98 M C 0.757 177.060 176.300 0.006 0.000 1.123 98 M CA 0.990 56.307 55.300 0.028 0.000 1.060 98 M CB -0.154 32.431 32.600 -0.024 0.000 1.535 98 M HN 0.299 nan 8.290 nan 0.000 0.507 99 G N -0.193 108.628 108.800 0.034 0.000 2.434 99 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.671 99 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.671 99 G C -0.747 174.190 174.900 0.062 0.000 1.280 99 G CA -0.999 44.120 45.100 0.032 0.000 0.975 99 G HN 0.103 nan 8.290 nan 0.000 0.510 100 T N 1.624 116.218 114.554 0.067 0.000 2.749 100 T HA 0.527 4.876 4.350 -0.001 0.000 0.295 100 T C 0.591 175.374 174.700 0.139 0.000 0.936 100 T CA -0.185 61.985 62.100 0.117 0.000 1.060 100 T CB 0.501 69.430 68.868 0.102 0.000 0.904 100 T HN 0.505 nan 8.240 nan 0.000 0.500 101 I N 3.262 123.951 120.570 0.198 0.000 2.321 101 I HA 0.446 4.615 4.170 -0.001 0.000 0.291 101 I C 0.698 176.943 176.117 0.213 0.000 0.998 101 I CA -1.168 60.232 61.300 0.167 0.000 1.227 101 I CB 0.535 38.685 38.000 0.249 0.000 1.368 101 I HN 0.602 nan 8.210 nan 0.000 0.466 102 A N 7.090 129.966 122.820 0.094 0.000 2.331 102 A HA 0.701 5.021 4.320 -0.001 0.000 0.283 102 A C -0.932 176.538 177.584 -0.190 0.000 1.142 102 A CA -0.088 51.969 52.037 0.033 0.000 0.812 102 A CB 0.212 19.284 19.000 0.120 0.000 1.074 102 A HN 0.521 nan 8.150 nan 0.000 0.497 103 F N 0.228 120.061 119.950 -0.194 0.000 2.551 103 F HA 0.516 5.042 4.527 -0.002 0.000 0.316 103 F C 0.203 175.914 175.800 -0.147 0.000 1.089 103 F CA -0.390 57.538 58.000 -0.121 0.000 0.915 103 F CB 2.455 41.394 39.000 -0.102 0.000 1.186 103 F HN 0.624 nan 8.300 nan 0.000 0.456 104 E N 3.356 123.620 120.200 0.106 0.000 2.165 104 E HA 0.494 4.843 4.350 -0.001 0.000 0.266 104 E C -1.620 175.056 176.600 0.126 0.000 0.889 104 E CA -0.329 56.127 56.400 0.093 0.000 0.756 104 E CB 0.989 30.734 29.700 0.074 0.000 1.131 104 E HN 0.524 nan 8.360 nan 0.000 0.411 105 L N 3.473 124.767 121.223 0.119 0.000 2.289 105 L HA 0.425 4.764 4.340 -0.001 0.000 0.285 105 L C 0.071 176.983 176.870 0.069 0.000 1.049 105 L CA -0.877 54.017 54.840 0.090 0.000 0.804 105 L CB 1.411 43.512 42.059 0.070 0.000 1.195 105 L HN 0.584 nan 8.230 nan 0.000 0.428 106 E N 4.078 124.304 120.200 0.043 0.000 2.089 106 E HA 0.304 4.653 4.350 -0.001 0.000 0.284 106 E C -0.994 175.613 176.600 0.011 0.000 1.023 106 E CA -0.277 56.133 56.400 0.017 0.000 0.819 106 E CB 0.641 30.348 29.700 0.011 0.000 1.076 106 E HN 0.367 nan 8.360 nan 0.000 0.396 107 R N 3.534 124.033 120.500 -0.001 0.000 2.740 107 R HA 0.375 4.714 4.340 -0.001 0.000 0.282 107 R C -0.832 175.460 176.300 -0.014 0.000 0.969 107 R CA -0.987 55.113 56.100 -0.001 0.000 0.918 107 R CB 1.939 32.243 30.300 0.007 0.000 1.175 107 R HN 0.502 nan 8.270 nan 0.000 0.464 108 Q N 1.912 121.706 119.800 -0.009 0.000 2.327 108 Q HA 0.173 4.512 4.340 -0.001 0.000 0.270 108 Q C -0.858 175.135 176.000 -0.010 0.000 1.022 108 Q CA -0.409 55.386 55.803 -0.012 0.000 0.773 108 Q CB 0.897 29.629 28.738 -0.009 0.000 1.251 108 Q HN 0.605 nan 8.270 nan 0.000 0.457 109 N N 3.045 121.737 118.700 -0.012 0.000 2.735 109 N HA -0.234 4.505 4.740 -0.001 0.000 0.248 109 N C 0.460 175.965 175.510 -0.007 0.000 1.083 109 N CA 1.785 54.829 53.050 -0.010 0.000 0.703 109 N CB -1.142 37.339 38.487 -0.010 0.000 1.005 109 N HN 1.088 nan 8.380 nan 0.000 0.550 110 G N -2.360 106.438 108.800 -0.004 0.000 2.234 110 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 110 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 110 G C 0.127 175.029 174.900 0.002 0.000 0.987 110 G CA 0.679 45.781 45.100 0.002 0.000 0.625 110 G HN 0.918 nan 8.290 nan 0.000 0.532 111 S N 0.138 115.837 115.700 -0.002 0.000 2.475 111 S HA 0.566 5.035 4.470 -0.001 0.000 0.281 111 S C 0.600 175.201 174.600 0.003 0.000 1.198 111 S CA -0.267 57.932 58.200 -0.002 0.000 1.063 111 S CB 1.116 64.312 63.200 -0.007 0.000 0.972 111 S HN 0.805 nan 8.310 nan 0.000 0.486 112 V N 7.671 127.588 119.914 0.006 0.000 2.508 112 V HA 0.244 4.363 4.120 -0.001 0.000 0.281 112 V C 0.927 177.026 176.094 0.008 0.000 1.041 112 V CA 0.211 62.516 62.300 0.009 0.000 1.016 112 V CB 0.869 32.697 31.823 0.008 0.000 0.984 112 V HN 0.930 nan 8.190 nan 0.000 0.478 113 I N 2.938 123.515 120.570 0.012 0.000 3.616 113 I HA 0.462 4.631 4.170 -0.001 0.000 0.296 113 I C 0.898 177.031 176.117 0.026 0.000 1.226 113 I CA 0.760 62.071 61.300 0.018 0.000 1.394 113 I CB 0.574 38.584 38.000 0.017 0.000 1.171 113 I HN 0.732 nan 8.210 nan 0.000 0.442 114 A N 0.426 123.263 122.820 0.027 0.000 2.586 114 A HA 0.884 5.203 4.320 -0.001 0.000 0.290 114 A C -1.708 175.907 177.584 0.052 0.000 1.086 114 A CA -0.077 51.985 52.037 0.042 0.000 0.665 114 A CB 1.050 20.085 19.000 0.057 0.000 1.279 114 A HN 0.065 nan 8.150 nan 0.000 0.423 115 A N -0.382 122.485 122.820 0.079 0.000 2.606 115 A HA 0.921 5.240 4.320 -0.001 0.000 0.293 115 A C -0.580 177.102 177.584 0.165 0.000 1.082 115 A CA 0.164 52.285 52.037 0.141 0.000 0.685 115 A CB 1.347 20.465 19.000 0.197 0.000 1.284 115 A HN 2.183 nan 8.150 nan 0.000 0.408 116 S N 0.691 116.486 115.700 0.159 0.000 2.538 116 S HA 0.735 5.204 4.470 -0.001 0.000 0.288 116 S C -0.493 174.047 174.600 -0.099 0.000 1.108 116 S CA -0.501 57.740 58.200 0.068 0.000 0.971 116 S CB 0.665 63.891 63.200 0.044 0.000 1.041 116 S HN 1.277 nan 8.310 nan 0.000 0.483 117 M N 2.403 121.856 119.600 -0.245 0.000 2.598 117 M HA 0.700 5.179 4.480 -0.001 0.000 0.317 117 M C -1.664 174.488 176.300 -0.247 0.000 1.179 117 M CA -0.621 54.335 55.300 -0.574 0.000 0.936 117 M CB 1.720 33.780 32.600 -0.900 0.000 1.713 117 M HN 0.274 nan 8.290 nan 0.000 0.460 118 D N 3.362 123.622 120.400 -0.235 0.000 2.359 118 D HA 0.301 4.940 4.640 -0.001 0.000 0.230 118 D C -0.472 175.759 176.300 -0.115 0.000 1.118 118 D CA 0.028 53.959 54.000 -0.114 0.000 0.844 118 D CB 1.140 41.897 40.800 -0.071 0.000 1.059 118 D HN 0.577 nan 8.370 nan 0.000 0.493 119 Q N 2.069 121.823 119.800 -0.076 0.000 2.317 119 Q HA 0.361 4.700 4.340 -0.001 0.000 0.229 119 Q C -2.071 173.797 176.000 -0.219 0.000 0.984 119 Q CA -1.668 54.046 55.803 -0.149 0.000 0.911 119 Q CB 0.311 29.047 28.738 -0.003 0.000 1.217 119 Q HN 0.165 nan 8.270 nan 0.000 0.501 120 P HA 0.001 nan 4.420 nan 0.000 0.268 120 P C -0.737 176.507 177.300 -0.093 0.000 1.205 120 P CA -0.008 62.943 63.100 -0.248 0.000 0.771 120 P CB 0.361 31.853 31.700 -0.347 0.000 0.858 121 I N 4.911 125.471 120.570 -0.016 0.000 2.505 121 I HA 0.091 4.261 4.170 -0.001 0.000 0.287 121 I C -1.564 174.633 176.117 0.133 0.000 1.104 121 I CA -2.209 59.136 61.300 0.074 0.000 1.387 121 I CB -0.595 37.445 38.000 0.068 0.000 1.404 121 I HN 0.248 nan 8.210 nan 0.000 0.528 122 P HA 0.237 nan 4.420 nan 0.000 0.274 122 P C -0.204 177.326 177.300 0.384 0.000 1.237 122 P CA -0.199 63.111 63.100 0.349 0.000 0.793 122 P CB 0.792 32.794 31.700 0.503 0.000 0.977 123 T N -1.378 113.340 114.554 0.274 0.000 2.936 123 T HA 0.775 5.124 4.350 -0.001 0.000 0.282 123 T C -0.732 174.070 174.700 0.169 0.000 1.003 123 T CA -0.608 61.489 62.100 -0.004 0.000 1.005 123 T CB 0.875 69.687 68.868 -0.094 0.000 1.097 123 T HN 0.715 nan 8.240 nan 0.000 0.532 124 W N -1.231 120.020 121.300 -0.081 0.000 3.066 124 W HA 0.739 5.399 4.660 -0.001 0.000 0.330 124 W C -1.102 175.328 176.519 -0.148 0.000 1.253 124 W CA -0.863 56.329 57.345 -0.255 0.000 1.187 124 W CB 0.962 29.957 29.460 -0.775 0.000 1.434 124 W HN 0.898 nan 8.180 nan 0.000 0.572 125 T N 0.070 114.697 114.554 0.121 0.000 2.739 125 T HA 0.643 4.993 4.350 -0.001 0.000 0.303 125 T C -1.000 173.787 174.700 0.144 0.000 1.389 125 T CA -0.114 62.052 62.100 0.110 0.000 1.001 125 T CB 0.872 69.759 68.868 0.032 0.000 1.436 125 T HN 1.280 nan 8.240 nan 0.000 0.500 126 A N 1.770 124.673 122.820 0.138 0.000 2.462 126 A HA 0.456 4.775 4.320 -0.001 0.000 0.243 126 A C 1.413 179.071 177.584 0.123 0.000 1.076 126 A CA -0.192 51.931 52.037 0.143 0.000 0.773 126 A CB -0.054 19.023 19.000 0.129 0.000 1.010 126 A HN 0.945 nan 8.150 nan 0.000 0.493 127 L N 3.052 124.356 121.223 0.135 0.000 2.017 127 L HA 0.113 4.452 4.340 -0.001 0.000 0.208 127 L C 1.926 178.868 176.870 0.120 0.000 1.073 127 L CA 2.819 57.739 54.840 0.133 0.000 0.745 127 L CB -0.630 41.518 42.059 0.148 0.000 0.894 127 L HN 1.519 nan 8.230 nan 0.000 0.432 128 G N -0.483 108.384 108.800 0.111 0.000 2.153 128 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.252 128 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.252 128 G C 0.666 175.621 174.900 0.093 0.000 0.994 128 G CA 0.523 45.676 45.100 0.090 0.000 0.698 128 G HN 0.485 nan 8.290 nan 0.000 0.521 129 R N -0.477 120.101 120.500 0.130 0.000 2.635 129 R HA 0.247 4.587 4.340 -0.001 0.000 0.393 129 R C 0.466 176.870 176.300 0.172 0.000 1.070 129 R CA -0.245 55.947 56.100 0.153 0.000 1.118 129 R CB 0.358 30.782 30.300 0.206 0.000 1.341 129 R HN 0.125 nan 8.270 nan 0.000 0.628 130 D N 1.625 122.096 120.400 0.118 0.000 2.097 130 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 130 D C 1.959 178.307 176.300 0.080 0.000 0.989 130 D CA 1.803 55.859 54.000 0.093 0.000 0.827 130 D CB 0.022 40.868 40.800 0.077 0.000 0.966 130 D HN 0.345 nan 8.370 nan 0.000 0.456 131 A N 0.787 123.651 122.820 0.073 0.000 1.902 131 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 131 A C 2.109 179.737 177.584 0.074 0.000 1.181 131 A CA 1.745 53.816 52.037 0.058 0.000 0.623 131 A CB -0.593 18.435 19.000 0.046 0.000 0.818 131 A HN 0.255 nan 8.150 nan 0.000 0.443 132 E N -0.628 119.641 120.200 0.115 0.000 2.058 132 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 132 E C 1.938 178.670 176.600 0.221 0.000 0.997 132 E CA 1.540 58.041 56.400 0.168 0.000 0.801 132 E CB -0.192 29.624 29.700 0.193 0.000 0.746 132 E HN 0.447 nan 8.360 nan 0.000 0.450 133 L N 0.897 122.252 121.223 0.220 0.000 2.056 133 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 133 L C 2.193 179.022 176.870 -0.069 0.000 1.078 133 L CA 1.461 56.272 54.840 -0.049 0.000 0.749 133 L CB -0.434 41.499 42.059 -0.209 0.000 0.901 133 L HN 0.190 nan 8.230 nan 0.000 0.433 134 L N -0.671 120.542 121.223 -0.016 0.000 2.093 134 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 134 L C 2.605 179.463 176.870 -0.020 0.000 1.085 134 L CA 1.304 56.129 54.840 -0.025 0.000 0.755 134 L CB -0.596 41.460 42.059 -0.006 0.000 0.904 134 L HN 0.290 nan 8.230 nan 0.000 0.435 135 K N 0.546 120.949 120.400 0.005 0.000 2.009 135 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 135 K C 2.200 178.797 176.600 -0.007 0.000 1.049 135 K CA 1.494 57.784 56.287 0.006 0.000 0.929 135 K CB -0.163 32.351 32.500 0.025 0.000 0.714 135 K HN 0.259 nan 8.250 nan 0.000 0.440 136 A N 1.191 124.012 122.820 0.001 0.000 1.917 136 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 136 A C 2.086 179.618 177.584 -0.087 0.000 1.182 136 A CA 1.566 53.589 52.037 -0.024 0.000 0.633 136 A CB -0.644 18.354 19.000 -0.003 0.000 0.819 136 A HN 0.364 nan 8.150 nan 0.000 0.448 137 L N -1.853 119.305 121.223 -0.108 0.000 2.313 137 L HA 0.123 4.462 4.340 -0.001 0.000 0.214 137 L C 1.678 178.489 176.870 -0.099 0.000 1.119 137 L CA 0.658 55.411 54.840 -0.145 0.000 0.809 137 L CB -0.262 41.722 42.059 -0.125 0.000 0.933 137 L HN 0.652 nan 8.230 nan 0.000 0.449 138 G N 1.125 109.889 108.800 -0.059 0.000 2.140 138 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.211 138 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.211 138 G C 0.071 174.955 174.900 -0.026 0.000 1.013 138 G CA 0.324 45.404 45.100 -0.034 0.000 0.705 138 G HN 0.416 nan 8.290 nan 0.000 0.508 139 I N -3.616 116.936 120.570 -0.029 0.000 3.239 139 I HA 0.874 5.043 4.170 -0.001 0.000 0.314 139 I C 1.118 177.223 176.117 -0.020 0.000 1.126 139 I CA -0.451 60.834 61.300 -0.025 0.000 0.973 139 I CB 1.545 39.526 38.000 -0.032 0.000 1.252 139 I HN 0.199 nan 8.210 nan 0.000 0.463 140 S N -0.157 115.530 115.700 -0.021 0.000 2.427 140 S HA 0.221 4.690 4.470 -0.001 0.000 0.224 140 S C 0.238 174.829 174.600 -0.016 0.000 1.047 140 S CA 0.379 58.569 58.200 -0.016 0.000 0.953 140 S CB -0.176 63.013 63.200 -0.018 0.000 0.824 140 S HN 0.818 nan 8.310 nan 0.000 0.502 141 D N 0.004 120.389 120.400 -0.026 0.000 2.609 141 D HA 0.320 4.959 4.640 -0.001 0.000 0.239 141 D C -1.691 174.583 176.300 -0.043 0.000 1.229 141 D CA -0.385 53.598 54.000 -0.028 0.000 0.808 141 D CB 2.021 42.798 40.800 -0.039 0.000 1.448 141 D HN 0.223 nan 8.370 nan 0.000 0.433 142 S N -0.661 115.018 115.700 -0.035 0.000 2.541 142 S HA 0.297 4.766 4.470 -0.001 0.000 0.283 142 S C 1.356 175.887 174.600 -0.114 0.000 1.196 142 S CA -0.309 57.861 58.200 -0.050 0.000 1.062 142 S CB 1.132 64.348 63.200 0.028 0.000 1.009 142 S HN 0.488 nan 8.310 nan 0.000 0.502 143 T N 1.899 116.325 114.554 -0.213 0.000 2.962 143 T HA 0.139 4.488 4.350 -0.001 0.000 0.270 143 T C 0.171 174.399 174.700 -0.787 0.000 1.088 143 T CA 0.877 62.689 62.100 -0.480 0.000 1.127 143 T CB -0.449 68.063 68.868 -0.593 0.000 0.883 143 T HN 0.430 nan 8.240 nan 0.000 0.493 144 F N 0.611 120.569 119.950 0.014 0.000 2.613 144 F HA 0.587 5.113 4.527 -0.002 0.000 0.314 144 F C -2.710 173.116 175.800 0.042 0.000 1.075 144 F CA -3.126 54.868 58.000 -0.010 0.000 0.945 144 F CB 0.955 39.871 39.000 -0.140 0.000 1.310 144 F HN -0.304 nan 8.300 nan 0.000 0.467 145 P HA 0.070 nan 4.420 nan 0.000 0.265 145 P C -0.471 177.016 177.300 0.312 0.000 1.187 145 P CA 0.402 63.664 63.100 0.270 0.000 0.766 145 P CB 0.359 32.288 31.700 0.381 0.000 0.820 146 I N 3.446 124.166 120.570 0.251 0.000 2.291 146 I HA 0.151 4.320 4.170 -0.001 0.000 0.292 146 I C 0.796 177.051 176.117 0.231 0.000 1.064 146 I CA 0.208 61.647 61.300 0.232 0.000 1.269 146 I CB 0.074 38.165 38.000 0.153 0.000 1.418 146 I HN 0.289 nan 8.210 nan 0.000 0.485 147 E N 6.028 126.386 120.200 0.262 0.000 2.277 147 E HA 0.590 4.939 4.350 -0.001 0.000 0.266 147 E C -0.944 175.796 176.600 0.234 0.000 0.901 147 E CA -0.914 55.623 56.400 0.229 0.000 0.782 147 E CB 3.431 33.275 29.700 0.240 0.000 1.228 147 E HN 0.463 nan 8.360 nan 0.000 0.424 148 I N 2.144 122.812 120.570 0.162 0.000 2.406 148 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 148 I C -1.587 174.648 176.117 0.196 0.000 0.999 148 I CA -0.585 60.837 61.300 0.204 0.000 1.124 148 I CB 0.568 38.657 38.000 0.147 0.000 1.289 148 I HN 0.528 nan 8.210 nan 0.000 0.441 149 Y N 6.164 126.627 120.300 0.272 0.000 2.409 149 Y HA 0.438 4.987 4.550 -0.002 0.000 0.339 149 Y C -0.178 175.902 175.900 0.300 0.000 1.033 149 Y CA -0.589 57.731 58.100 0.367 0.000 1.094 149 Y CB 1.355 40.067 38.460 0.420 0.000 1.210 149 Y HN 0.455 nan 8.280 nan 0.000 0.456 150 H N 4.050 123.326 119.070 0.342 0.000 2.589 150 H HA 0.277 4.832 4.556 -0.001 0.000 0.335 150 H C -1.097 174.361 175.328 0.217 0.000 1.019 150 H CA -0.690 55.489 56.048 0.217 0.000 1.213 150 H CB 1.168 31.005 29.762 0.126 0.000 1.472 150 H HN 0.900 nan 8.280 nan 0.000 0.508 151 N N 3.261 121.787 118.700 -0.290 0.000 2.377 151 N HA 0.215 4.954 4.740 -0.001 0.000 0.259 151 N C 0.866 176.205 175.510 -0.285 0.000 1.332 151 N CA 0.195 53.124 53.050 -0.202 0.000 0.877 151 N CB 1.201 39.706 38.487 0.030 0.000 1.299 151 N HN 0.857 nan 8.380 nan 0.000 0.501 152 G N 0.576 108.944 108.800 -0.719 0.000 2.163 152 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.207 152 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.207 152 G C -2.630 172.172 174.900 -0.164 0.000 2.263 152 G CA -0.053 44.903 45.100 -0.240 0.000 1.616 152 G HN 0.428 nan 8.290 nan 0.000 0.521 153 P HA 0.495 nan 4.420 nan 0.000 0.277 153 P C -0.653 176.594 177.300 -0.088 0.000 1.276 153 P CA -0.119 62.939 63.100 -0.070 0.000 0.788 153 P CB 0.671 32.242 31.700 -0.217 0.000 1.114 154 R N -0.481 119.995 120.500 -0.040 0.000 2.670 154 R HA 0.563 4.902 4.340 -0.001 0.000 0.289 154 R C -0.415 175.655 176.300 -0.383 0.000 0.965 154 R CA -0.657 55.403 56.100 -0.068 0.000 0.899 154 R CB 1.445 31.813 30.300 0.113 0.000 1.173 154 R HN 0.637 nan 8.270 nan 0.000 0.456 155 H N 1.165 120.295 119.070 0.099 0.000 2.840 155 H HA 0.272 4.827 4.556 -0.002 0.000 0.340 155 H C -0.781 174.386 175.328 -0.269 0.000 1.004 155 H CA -0.542 55.414 56.048 -0.153 0.000 1.288 155 H CB 1.996 31.600 29.762 -0.264 0.000 1.607 155 H HN 0.186 nan 8.280 nan 0.000 0.522 156 V N 4.263 124.021 119.914 -0.260 0.000 2.539 156 V HA 0.300 4.419 4.120 -0.001 0.000 0.292 156 V C -0.255 175.515 176.094 -0.539 0.000 1.045 156 V CA -0.514 61.650 62.300 -0.228 0.000 0.945 156 V CB 0.854 32.610 31.823 -0.112 0.000 0.993 156 V HN 0.438 nan 8.190 nan 0.000 0.464 157 F N 2.885 122.849 119.950 0.024 0.000 2.467 157 F HA 0.650 5.176 4.527 -0.001 0.000 0.336 157 F C -0.057 175.868 175.800 0.210 0.000 1.123 157 F CA -0.773 57.257 58.000 0.051 0.000 0.964 157 F CB 1.913 40.733 39.000 -0.300 0.000 1.136 157 F HN 0.138 nan 8.300 nan 0.000 0.447 158 V N 2.687 122.827 119.914 0.377 0.000 2.444 158 V HA 0.649 4.768 4.120 -0.001 0.000 0.294 158 V C 0.274 176.282 176.094 -0.143 0.000 1.022 158 V CA -0.953 61.444 62.300 0.161 0.000 0.850 158 V CB 1.556 33.407 31.823 0.048 0.000 0.992 158 V HN 0.893 nan 8.190 nan 0.000 0.426 159 G N 5.146 113.735 108.800 -0.353 0.000 2.372 159 G HA2 0.580 4.539 3.960 -0.001 0.000 0.283 159 G HA3 0.580 4.539 3.960 -0.001 0.000 0.283 159 G C -0.757 173.891 174.900 -0.420 0.000 1.177 159 G CA -0.362 44.179 45.100 -0.932 0.000 0.842 159 G HN 0.424 nan 8.290 nan 0.000 0.503 160 L N 3.557 124.555 121.223 -0.374 0.000 2.334 160 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 160 L C -1.313 175.500 176.870 -0.095 0.000 1.013 160 L CA -1.889 52.852 54.840 -0.164 0.000 0.816 160 L CB 2.365 44.366 42.059 -0.096 0.000 1.278 160 L HN 0.394 nan 8.230 nan 0.000 0.431 161 P HA -0.002 nan 4.420 nan 0.000 0.245 161 P C -0.018 177.266 177.300 -0.027 0.000 1.206 161 P CA 0.481 63.551 63.100 -0.050 0.000 0.781 161 P CB 0.649 32.314 31.700 -0.059 0.000 0.994 162 S N -2.155 113.530 115.700 -0.024 0.000 2.588 162 S HA 0.376 4.846 4.470 -0.001 0.000 0.269 162 S C 0.622 175.213 174.600 -0.015 0.000 1.157 162 S CA -0.782 57.405 58.200 -0.022 0.000 0.824 162 S CB 0.290 63.475 63.200 -0.024 0.000 1.126 162 S HN -0.188 nan 8.310 nan 0.000 0.464 163 I N 0.957 121.515 120.570 -0.020 0.000 2.286 163 I HA -0.133 4.036 4.170 -0.001 0.000 0.248 163 I C 1.691 177.803 176.117 -0.008 0.000 1.115 163 I CA 1.301 62.594 61.300 -0.012 0.000 1.392 163 I CB -0.335 37.650 38.000 -0.025 0.000 1.065 163 I HN 0.672 nan 8.210 nan 0.000 0.418 164 D N 1.077 121.471 120.400 -0.011 0.000 2.144 164 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 164 D C 2.262 178.562 176.300 0.000 0.000 0.984 164 D CA 1.539 55.537 54.000 -0.005 0.000 0.834 164 D CB -0.118 40.678 40.800 -0.006 0.000 0.955 164 D HN 0.350 nan 8.370 nan 0.000 0.465 165 A N 0.660 123.477 122.820 -0.005 0.000 1.898 165 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 165 A C 2.159 179.743 177.584 -0.000 0.000 1.181 165 A CA 0.947 52.981 52.037 -0.005 0.000 0.620 165 A CB -0.708 18.282 19.000 -0.016 0.000 0.819 165 A HN 0.246 nan 8.150 nan 0.000 0.442 166 L N 0.206 121.430 121.223 0.002 0.000 2.012 166 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 166 L C 2.452 179.334 176.870 0.020 0.000 1.073 166 L CA 2.720 57.571 54.840 0.019 0.000 0.748 166 L CB -0.659 41.416 42.059 0.026 0.000 0.891 166 L HN 0.284 nan 8.230 nan 0.000 0.431 167 S N -0.250 115.454 115.700 0.006 0.000 2.419 167 S HA -0.059 4.410 4.470 -0.001 0.000 0.233 167 S C 1.943 176.526 174.600 -0.028 0.000 1.016 167 S CA 0.904 59.099 58.200 -0.007 0.000 0.974 167 S CB -0.525 62.673 63.200 -0.004 0.000 0.786 167 S HN 0.649 nan 8.310 nan 0.000 0.492 168 A N 0.889 123.708 122.820 -0.002 0.000 2.167 168 A HA 0.270 4.589 4.320 -0.001 0.000 0.214 168 A C 0.758 178.343 177.584 0.002 0.000 1.151 168 A CA 0.096 52.153 52.037 0.035 0.000 0.735 168 A CB -0.451 18.586 19.000 0.061 0.000 0.802 168 A HN 0.419 nan 8.150 nan 0.000 0.467 169 L N 0.657 121.848 121.223 -0.054 0.000 2.525 169 L HA 0.056 4.395 4.340 -0.001 0.000 0.278 169 L C -0.214 176.471 176.870 -0.309 0.000 1.218 169 L CA 0.290 55.077 54.840 -0.087 0.000 0.878 169 L CB -0.027 42.004 42.059 -0.046 0.000 1.127 169 L HN 0.367 nan 8.230 nan 0.000 0.492 170 H N 2.117 121.133 119.070 -0.090 0.000 2.448 170 H HA 0.309 4.865 4.556 -0.000 0.000 0.237 170 H C -2.179 173.046 175.328 -0.170 0.000 1.391 170 H CA -1.383 54.602 56.048 -0.105 0.000 1.477 170 H CB 0.303 30.032 29.762 -0.056 0.000 1.520 170 H HN 0.418 nan 8.280 nan 0.000 0.502 171 P HA 0.003 nan 4.420 nan 0.000 0.272 171 P C 0.061 177.279 177.300 -0.138 0.000 1.230 171 P CA -0.424 62.499 63.100 -0.294 0.000 0.788 171 P CB 0.837 32.153 31.700 -0.639 0.000 0.949 172 D N 0.301 120.647 120.400 -0.091 0.000 2.402 172 D HA -0.010 4.629 4.640 -0.001 0.000 0.235 172 D C 1.041 177.343 176.300 0.003 0.000 1.226 172 D CA 0.105 54.092 54.000 -0.022 0.000 0.918 172 D CB -0.157 40.636 40.800 -0.013 0.000 1.043 172 D HN 0.431 nan 8.370 nan 0.000 0.506 173 H N 3.817 122.848 119.070 -0.065 0.000 2.387 173 H HA -0.077 4.479 4.556 0.000 0.000 0.299 173 H C 1.985 177.305 175.328 -0.014 0.000 1.090 173 H CA 1.836 57.859 56.048 -0.042 0.000 1.332 173 H CB 0.407 30.158 29.762 -0.018 0.000 1.386 173 H HN 0.346 nan 8.280 nan 0.000 0.516 174 R N -0.067 120.501 120.500 0.113 0.000 2.075 174 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 174 R C 2.353 178.656 176.300 0.005 0.000 1.126 174 R CA 1.085 57.220 56.100 0.058 0.000 0.963 174 R CB -0.326 30.015 30.300 0.067 0.000 0.858 174 R HN 0.390 nan 8.270 nan 0.000 0.435 175 A N 1.099 123.929 122.820 0.016 0.000 1.930 175 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 175 A C 2.144 179.779 177.584 0.086 0.000 1.175 175 A CA 1.034 53.093 52.037 0.036 0.000 0.627 175 A CB -0.496 18.531 19.000 0.044 0.000 0.815 175 A HN 0.352 nan 8.150 nan 0.000 0.443 176 L N 0.007 121.247 121.223 0.028 0.000 2.265 176 L HA -0.124 4.215 4.340 -0.001 0.000 0.215 176 L C 2.280 179.153 176.870 0.006 0.000 1.117 176 L CA 1.097 55.966 54.840 0.049 0.000 0.782 176 L CB -0.321 41.661 42.059 -0.127 0.000 0.914 176 L HN 0.286 nan 8.230 nan 0.000 0.441 177 S N -0.183 115.438 115.700 -0.131 0.000 2.555 177 S HA -0.036 4.434 4.470 -0.001 0.000 0.230 177 S C 1.351 175.751 174.600 -0.334 0.000 0.978 177 S CA 0.513 58.584 58.200 -0.214 0.000 0.934 177 S CB -0.224 62.879 63.200 -0.161 0.000 0.766 177 S HN 0.469 nan 8.310 nan 0.000 0.533 178 N N 0.515 119.045 118.700 -0.284 0.000 2.280 178 N HA 0.162 4.902 4.740 -0.001 0.000 0.192 178 N C -0.775 174.326 175.510 -0.681 0.000 1.109 178 N CA 0.188 52.953 53.050 -0.475 0.000 0.855 178 N CB 0.141 38.465 38.487 -0.273 0.000 0.974 178 N HN 0.327 nan 8.380 nan 0.000 0.482 179 F N 2.052 121.761 119.950 -0.401 0.000 2.334 179 F HA 0.222 4.748 4.527 -0.002 0.000 0.365 179 F C 0.920 176.515 175.800 -0.341 0.000 1.124 179 F CA -0.624 57.218 58.000 -0.264 0.000 1.166 179 F CB 0.305 39.199 39.000 -0.178 0.000 1.355 179 F HN -0.101 nan 8.300 nan 0.000 0.532 180 H N 1.463 120.518 119.070 -0.026 0.000 2.505 180 H HA 0.055 4.610 4.556 -0.001 0.000 0.351 180 H C 0.376 175.665 175.328 -0.064 0.000 1.151 180 H CA -0.233 55.782 56.048 -0.055 0.000 1.339 180 H CB 1.025 30.759 29.762 -0.047 0.000 1.483 180 H HN 0.531 nan 8.280 nan 0.000 0.558 181 D N 0.923 121.335 120.400 0.021 0.000 2.686 181 D HA -0.193 4.446 4.640 -0.001 0.000 0.235 181 D C -0.501 175.749 176.300 -0.085 0.000 1.160 181 D CA 1.033 55.040 54.000 0.012 0.000 0.645 181 D CB -0.958 39.929 40.800 0.146 0.000 1.039 181 D HN 0.626 nan 8.370 nan 0.000 0.423 182 M N -2.607 116.736 119.600 -0.428 0.000 2.732 182 M HA 0.723 5.202 4.480 -0.001 0.000 0.272 182 M C -1.819 174.207 176.300 -0.455 0.000 1.203 182 M CA -0.921 54.197 55.300 -0.302 0.000 0.841 182 M CB 1.691 34.250 32.600 -0.069 0.000 1.685 182 M HN 0.015 nan 8.290 nan 0.000 0.492 183 A N 1.705 124.424 122.820 -0.168 0.000 2.355 183 A HA 0.890 5.209 4.320 -0.001 0.000 0.324 183 A C -1.257 176.302 177.584 -0.040 0.000 1.117 183 A CA -0.734 51.286 52.037 -0.027 0.000 0.785 183 A CB 1.189 20.355 19.000 0.277 0.000 1.254 183 A HN 0.747 nan 8.150 nan 0.000 0.453 184 I N 2.553 123.098 120.570 -0.043 0.000 2.328 184 I HA 0.230 4.399 4.170 -0.001 0.000 0.287 184 I C -0.313 175.777 176.117 -0.046 0.000 1.012 184 I CA 0.010 61.269 61.300 -0.068 0.000 1.195 184 I CB 1.206 39.178 38.000 -0.046 0.000 1.350 184 I HN 0.509 nan 8.210 nan 0.000 0.464 185 N N 6.025 124.639 118.700 -0.143 0.000 2.476 185 N HA 0.356 5.095 4.740 -0.001 0.000 0.257 185 N C -1.286 174.301 175.510 0.128 0.000 0.970 185 N CA -0.424 52.571 53.050 -0.092 0.000 0.938 185 N CB 1.780 40.123 38.487 -0.238 0.000 1.144 185 N HN 0.448 nan 8.380 nan 0.000 0.500 186 C N 3.141 122.528 119.300 0.144 0.000 2.319 186 C HA 0.657 5.116 4.460 -0.001 0.000 0.335 186 C C -0.030 175.094 174.990 0.223 0.000 1.274 186 C CA -0.811 58.312 59.018 0.175 0.000 1.806 186 C CB -1.256 26.584 27.740 0.166 0.000 2.329 186 C HN 0.689 nan 8.230 nan 0.000 0.524 187 F N 1.143 121.182 119.950 0.149 0.000 2.588 187 F HA 0.944 5.470 4.527 -0.001 0.000 0.314 187 F C -0.325 175.619 175.800 0.240 0.000 1.069 187 F CA -0.892 57.212 58.000 0.174 0.000 0.931 187 F CB 1.146 40.234 39.000 0.147 0.000 1.260 187 F HN 0.716 nan 8.300 nan 0.000 0.465 188 A N 1.315 124.377 122.820 0.404 0.000 2.606 188 A HA 0.991 5.310 4.320 -0.001 0.000 0.293 188 A C -0.325 177.437 177.584 0.297 0.000 1.082 188 A CA -0.298 51.926 52.037 0.313 0.000 0.685 188 A CB 1.175 20.228 19.000 0.088 0.000 1.284 188 A HN 2.408 nan 8.150 nan 0.000 0.408 189 G N -1.121 107.643 108.800 -0.060 0.000 2.332 189 G HA2 0.712 4.671 3.960 -0.001 0.000 0.265 189 G HA3 0.712 4.671 3.960 -0.001 0.000 0.265 189 G C -0.661 173.512 174.900 -1.212 0.000 1.329 189 G CA 0.419 45.093 45.100 -0.710 0.000 0.949 189 G HN 2.643 nan 8.290 nan 0.000 0.476 190 A N -1.683 120.191 122.820 -1.576 0.000 2.547 190 A HA 0.983 5.302 4.320 -0.001 0.000 0.298 190 A C 1.022 178.252 177.584 -0.590 0.000 1.062 190 A CA 1.444 52.988 52.037 -0.821 0.000 0.748 190 A CB 0.809 19.587 19.000 -0.370 0.000 1.288 190 A HN 2.905 nan 8.150 nan 0.000 0.396 191 G N 2.509 111.229 108.800 -0.133 0.000 2.596 191 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.304 191 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.304 191 G C 0.919 175.907 174.900 0.146 0.000 1.189 191 G CA 1.344 46.459 45.100 0.025 0.000 0.986 191 G HN 2.068 nan 8.290 nan 0.000 0.548 192 R N 0.730 121.259 120.500 0.047 0.000 2.334 192 R HA 0.342 4.681 4.340 -0.001 0.000 0.220 192 R C 0.302 176.657 176.300 0.091 0.000 0.917 192 R CA 0.071 56.242 56.100 0.117 0.000 1.073 192 R CB 0.309 30.653 30.300 0.073 0.000 1.056 192 R HN 0.319 nan 8.270 nan 0.000 0.506 193 R N 0.818 121.237 120.500 -0.135 0.000 2.483 193 R HA 0.246 4.586 4.340 -0.001 0.000 0.303 193 R C -1.777 174.226 176.300 -0.494 0.000 0.987 193 R CA -0.402 55.591 56.100 -0.179 0.000 0.881 193 R CB 0.947 31.145 30.300 -0.170 0.000 1.177 193 R HN 0.061 nan 8.270 nan 0.000 0.451 194 W N 1.712 122.986 121.300 -0.044 0.000 2.950 194 W HA 0.513 5.172 4.660 -0.002 0.000 0.340 194 W C 0.389 176.887 176.519 -0.035 0.000 1.139 194 W CA -0.702 56.629 57.345 -0.024 0.000 1.188 194 W CB 1.343 30.775 29.460 -0.046 0.000 1.426 194 W HN 0.025 nan 8.180 nan 0.000 0.531 195 R N 1.394 122.019 120.500 0.208 0.000 2.664 195 R HA 0.729 5.069 4.340 -0.001 0.000 0.286 195 R C -0.330 176.068 176.300 0.164 0.000 0.967 195 R CA -0.640 55.528 56.100 0.114 0.000 0.933 195 R CB 1.908 32.239 30.300 0.053 0.000 1.146 195 R HN 0.628 nan 8.270 nan 0.000 0.468 196 S N 1.566 117.306 115.700 0.065 0.000 2.618 196 S HA 0.730 5.199 4.470 -0.001 0.000 0.277 196 S C -0.735 173.834 174.600 -0.051 0.000 1.138 196 S CA -1.004 57.230 58.200 0.056 0.000 0.844 196 S CB 2.765 65.992 63.200 0.045 0.000 1.127 196 S HN 0.538 nan 8.310 nan 0.000 0.474 197 R N 0.611 121.049 120.500 -0.103 0.000 2.673 197 R HA 0.563 4.902 4.340 -0.001 0.000 0.281 197 R C -1.382 174.605 176.300 -0.522 0.000 0.991 197 R CA -0.750 55.163 56.100 -0.312 0.000 0.896 197 R CB 2.162 32.294 30.300 -0.281 0.000 1.201 197 R HN 0.687 nan 8.270 nan 0.000 0.457 198 M N 3.701 122.876 119.600 -0.708 0.000 2.326 198 M HA 0.480 4.959 4.480 -0.001 0.000 0.306 198 M C -1.940 173.892 176.300 -0.779 0.000 1.054 198 M CA -0.608 54.337 55.300 -0.590 0.000 0.922 198 M CB 1.460 33.904 32.600 -0.260 0.000 1.632 198 M HN 0.560 nan 8.290 nan 0.000 0.436 199 F N 2.062 121.999 119.950 -0.022 0.000 2.493 199 F HA 0.526 5.052 4.527 -0.002 0.000 0.329 199 F C 0.284 176.061 175.800 -0.039 0.000 1.126 199 F CA -0.707 57.283 58.000 -0.015 0.000 0.937 199 F CB 2.063 41.042 39.000 -0.034 0.000 1.146 199 F HN 0.566 nan 8.300 nan 0.000 0.442 200 S N 4.329 120.114 115.700 0.142 0.000 2.356 200 S HA 0.331 4.800 4.470 -0.001 0.000 0.171 200 S C -2.089 172.505 174.600 -0.010 0.000 1.399 200 S CA -1.193 57.017 58.200 0.017 0.000 1.225 200 S CB 0.686 63.908 63.200 0.037 0.000 1.271 200 S HN 0.263 nan 8.310 nan 0.000 0.427 201 P HA -0.082 nan 4.420 nan 0.000 0.217 201 P C 1.421 178.675 177.300 -0.077 0.000 1.148 201 P CA 1.303 64.303 63.100 -0.167 0.000 0.828 201 P CB 0.077 31.519 31.700 -0.430 0.000 0.783 202 A N -1.287 121.432 122.820 -0.169 0.000 1.972 202 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 202 A C 1.284 178.864 177.584 -0.007 0.000 1.169 202 A CA 1.356 53.287 52.037 -0.176 0.000 0.635 202 A CB -1.495 17.247 19.000 -0.429 0.000 0.810 202 A HN 0.155 nan 8.150 nan 0.000 0.446 203 Y N -0.668 119.666 120.300 0.058 0.000 2.658 203 Y HA 0.421 4.971 4.550 -0.001 0.000 0.276 203 Y C 1.572 177.524 175.900 0.085 0.000 1.167 203 Y CA -0.896 57.245 58.100 0.069 0.000 1.230 203 Y CB -0.663 37.834 38.460 0.061 0.000 1.144 203 Y HN 0.394 nan 8.280 nan 0.000 0.529 204 G N 0.516 109.441 108.800 0.209 0.000 2.221 204 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.265 204 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.265 204 G C -0.466 174.539 174.900 0.176 0.000 1.041 204 G CA 0.463 45.669 45.100 0.178 0.000 0.807 204 G HN 0.353 nan 8.290 nan 0.000 0.502 205 V N -0.219 119.810 119.914 0.191 0.000 2.668 205 V HA 0.502 4.621 4.120 -0.001 0.000 0.304 205 V C 1.249 177.486 176.094 0.239 0.000 1.071 205 V CA 0.058 62.464 62.300 0.177 0.000 0.894 205 V CB 1.840 33.746 31.823 0.138 0.000 1.008 205 V HN 0.314 nan 8.190 nan 0.000 0.425 206 V N 4.388 124.448 119.914 0.243 0.000 2.255 206 V HA -0.014 4.106 4.120 -0.001 0.000 0.247 206 V C 0.936 177.224 176.094 0.323 0.000 1.051 206 V CA 2.140 64.625 62.300 0.308 0.000 1.018 206 V CB -0.226 31.655 31.823 0.096 0.000 0.641 206 V HN 0.907 nan 8.190 nan 0.000 0.445 207 E N -0.459 119.846 120.200 0.174 0.000 2.291 207 E HA 0.324 4.673 4.350 -0.001 0.000 0.276 207 E C -1.662 174.912 176.600 -0.043 0.000 0.896 207 E CA -0.554 55.873 56.400 0.045 0.000 0.774 207 E CB 1.838 31.575 29.700 0.061 0.000 1.227 207 E HN 0.325 nan 8.360 nan 0.000 0.413 208 D N 2.546 122.878 120.400 -0.115 0.000 2.193 208 D HA 0.447 5.086 4.640 -0.001 0.000 0.249 208 D C 0.482 176.686 176.300 -0.161 0.000 1.034 208 D CA 0.053 53.987 54.000 -0.109 0.000 0.902 208 D CB 1.788 42.538 40.800 -0.083 0.000 1.182 208 D HN 0.447 nan 8.370 nan 0.000 0.436 209 A N 2.713 125.437 122.820 -0.161 0.000 1.930 209 A HA 0.440 4.759 4.320 -0.001 0.000 0.215 209 A C 0.758 178.234 177.584 -0.182 0.000 1.176 209 A CA 1.075 53.017 52.037 -0.158 0.000 0.632 209 A CB -0.059 18.860 19.000 -0.135 0.000 0.819 209 A HN 0.649 nan 8.150 nan 0.000 0.445 210 A N -0.788 121.899 122.820 -0.222 0.000 2.547 210 A HA 0.543 4.862 4.320 -0.001 0.000 0.279 210 A C -0.490 176.985 177.584 -0.181 0.000 1.088 210 A CA -0.245 51.659 52.037 -0.221 0.000 0.796 210 A CB 0.390 19.334 19.000 -0.092 0.000 1.308 210 A HN 0.042 nan 8.150 nan 0.000 0.415 211 T N 2.351 116.790 114.554 -0.193 0.000 3.145 211 T HA 0.381 4.730 4.350 -0.001 0.000 0.362 211 T C 1.533 176.153 174.700 -0.134 0.000 1.340 211 T CA 0.438 62.467 62.100 -0.119 0.000 1.069 211 T CB 0.888 69.660 68.868 -0.159 0.000 1.129 211 T HN 0.924 nan 8.240 nan 0.000 0.585 212 G N 1.945 110.767 108.800 0.036 0.000 2.432 212 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.219 212 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.219 212 G C 1.728 176.662 174.900 0.056 0.000 1.135 212 G CA 0.928 46.090 45.100 0.104 0.000 0.767 212 G HN 0.691 nan 8.290 nan 0.000 0.550 213 S N 0.382 116.098 115.700 0.027 0.000 2.515 213 S HA 0.352 4.821 4.470 -0.001 0.000 0.231 213 S C 2.231 176.817 174.600 -0.023 0.000 0.987 213 S CA 1.011 59.293 58.200 0.137 0.000 0.936 213 S CB 0.087 63.453 63.200 0.277 0.000 0.766 213 S HN 0.492 nan 8.310 nan 0.000 0.528 214 A N 1.082 123.678 122.820 -0.373 0.000 2.132 214 A HA 0.673 4.992 4.320 -0.001 0.000 0.213 214 A C 2.298 179.809 177.584 -0.122 0.000 1.154 214 A CA 0.724 52.531 52.037 -0.382 0.000 0.753 214 A CB -0.867 17.789 19.000 -0.572 0.000 0.826 214 A HN 0.671 nan 8.150 nan 0.000 0.469 215 A N -0.052 122.674 122.820 -0.157 0.000 1.898 215 A HA 0.166 4.485 4.320 -0.001 0.000 0.216 215 A C 2.312 179.782 177.584 -0.189 0.000 1.181 215 A CA 1.808 53.729 52.037 -0.192 0.000 0.620 215 A CB -1.203 17.683 19.000 -0.190 0.000 0.819 215 A HN 0.607 nan 8.150 nan 0.000 0.442 216 G N -0.030 108.712 108.800 -0.097 0.000 2.414 216 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.215 216 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.215 216 G C -0.284 174.503 174.900 -0.188 0.000 1.188 216 G CA 1.166 46.214 45.100 -0.086 0.000 0.783 216 G HN 0.478 nan 8.290 nan 0.000 0.537 217 P HA -0.088 nan 4.420 nan 0.000 0.216 217 P C 1.988 178.712 177.300 -0.959 0.000 1.150 217 P CA 0.514 63.340 63.100 -0.456 0.000 0.843 217 P CB -0.054 31.535 31.700 -0.186 0.000 0.787 218 L N -0.197 120.437 121.223 -0.981 0.000 2.017 218 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 218 L C 2.247 178.558 176.870 -0.931 0.000 1.073 218 L CA 2.063 56.116 54.840 -1.311 0.000 0.745 218 L CB -1.599 39.862 42.059 -0.997 0.000 0.894 218 L HN -0.114 nan 8.230 nan 0.000 0.432 219 A N -0.218 122.219 122.820 -0.638 0.000 1.917 219 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 219 A C 2.282 179.557 177.584 -0.515 0.000 1.182 219 A CA 2.325 54.054 52.037 -0.513 0.000 0.633 219 A CB -0.958 17.853 19.000 -0.315 0.000 0.819 219 A HN 0.537 nan 8.150 nan 0.000 0.448 220 I N -1.741 118.568 120.570 -0.434 0.000 2.142 220 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 220 I C 2.523 178.381 176.117 -0.431 0.000 1.078 220 I CA 1.863 62.968 61.300 -0.325 0.000 1.343 220 I CB -0.523 37.365 38.000 -0.187 0.000 1.046 220 I HN 0.500 nan 8.210 nan 0.000 0.405 221 H N 1.201 119.844 119.070 -0.712 0.000 2.319 221 H HA -0.174 4.381 4.556 -0.001 0.000 0.297 221 H C 2.116 177.079 175.328 -0.607 0.000 1.097 221 H CA 1.890 57.560 56.048 -0.631 0.000 1.285 221 H CB -0.252 28.889 29.762 -1.035 0.000 1.368 221 H HN 0.187 nan 8.280 nan 0.000 0.495 222 L N -0.751 119.971 121.223 -0.836 0.000 2.046 222 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 222 L C 2.792 179.274 176.870 -0.646 0.000 1.077 222 L CA 1.040 55.350 54.840 -0.884 0.000 0.747 222 L CB -0.595 40.855 42.059 -1.015 0.000 0.896 222 L HN 0.395 nan 8.230 nan 0.000 0.432 223 A N -0.019 122.389 122.820 -0.688 0.000 1.897 223 A HA -0.153 4.167 4.320 -0.001 0.000 0.215 223 A C 2.361 179.630 177.584 -0.525 0.000 1.181 223 A CA 1.112 52.662 52.037 -0.811 0.000 0.620 223 A CB -0.388 17.603 19.000 -1.681 0.000 0.821 223 A HN 0.292 nan 8.150 nan 0.000 0.443 224 R N -0.976 119.306 120.500 -0.364 0.000 2.148 224 R HA -0.058 4.281 4.340 -0.001 0.000 0.227 224 R C 0.697 176.790 176.300 -0.344 0.000 1.103 224 R CA 1.227 57.214 56.100 -0.188 0.000 0.983 224 R CB -0.236 29.961 30.300 -0.171 0.000 0.874 224 R HN 0.646 nan 8.270 nan 0.000 0.451 225 H N -1.022 117.821 119.070 -0.379 0.000 2.487 225 H HA 0.173 4.728 4.556 -0.001 0.000 0.290 225 H C 0.832 176.003 175.328 -0.262 0.000 1.081 225 H CA 0.487 56.342 56.048 -0.321 0.000 1.116 225 H CB 1.006 30.452 29.762 -0.527 0.000 1.560 225 H HN 0.444 nan 8.280 nan 0.000 0.548 226 G N 1.643 110.349 108.800 -0.157 0.000 2.148 226 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.254 226 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.254 226 G C 1.127 175.984 174.900 -0.072 0.000 0.981 226 G CA 0.222 45.270 45.100 -0.086 0.000 0.670 226 G HN 0.323 nan 8.290 nan 0.000 0.528 227 Q N -0.637 119.071 119.800 -0.155 0.000 2.376 227 Q HA 0.344 4.683 4.340 -0.001 0.000 0.206 227 Q C 1.702 177.693 176.000 -0.016 0.000 0.921 227 Q CA 1.464 57.240 55.803 -0.046 0.000 0.911 227 Q CB 0.357 29.044 28.738 -0.086 0.000 1.032 227 Q HN 1.045 nan 8.270 nan 0.000 0.510 228 I N -3.228 117.257 120.570 -0.142 0.000 3.279 228 I HA 0.590 4.759 4.170 -0.001 0.000 0.315 228 I C -0.769 175.230 176.117 -0.196 0.000 1.187 228 I CA -1.478 59.746 61.300 -0.126 0.000 0.953 228 I CB 2.347 40.254 38.000 -0.156 0.000 1.279 228 I HN -0.350 nan 8.210 nan 0.000 0.465 229 E N 1.409 121.526 120.200 -0.139 0.000 2.266 229 E HA 0.428 4.778 4.350 -0.001 0.000 0.277 229 E C -1.321 175.173 176.600 -0.178 0.000 1.018 229 E CA -0.499 55.836 56.400 -0.109 0.000 0.840 229 E CB 0.780 30.469 29.700 -0.019 0.000 1.082 229 E HN 0.389 nan 8.360 nan 0.000 0.395 230 F N 2.861 122.781 119.950 -0.051 0.000 2.623 230 F HA 0.211 4.737 4.527 -0.001 0.000 0.383 230 F C 1.892 177.673 175.800 -0.032 0.000 1.077 230 F CA 2.015 59.986 58.000 -0.048 0.000 1.268 230 F CB 0.536 39.514 39.000 -0.036 0.000 1.053 230 F HN 0.717 nan 8.300 nan 0.000 0.571 231 G N 2.095 110.974 108.800 0.132 0.000 2.195 231 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.246 231 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.246 231 G C 0.157 175.074 174.900 0.029 0.000 0.984 231 G CA 0.022 45.169 45.100 0.078 0.000 0.633 231 G HN 0.702 nan 8.290 nan 0.000 0.525 232 Q N 1.678 121.475 119.800 -0.005 0.000 2.294 232 Q HA 0.522 4.861 4.340 -0.001 0.000 0.257 232 Q C -2.287 173.706 176.000 -0.012 0.000 0.955 232 Q CA -1.986 53.811 55.803 -0.011 0.000 0.936 232 Q CB 1.309 30.029 28.738 -0.030 0.000 1.188 232 Q HN 0.246 nan 8.270 nan 0.000 0.420 233 P HA 0.021 nan 4.420 nan 0.000 0.271 233 P C -1.058 176.275 177.300 0.055 0.000 1.216 233 P CA -0.138 62.983 63.100 0.034 0.000 0.776 233 P CB 0.873 32.600 31.700 0.045 0.000 0.881 234 V N -0.552 119.401 119.914 0.065 0.000 2.914 234 V HA 0.580 4.699 4.120 -0.001 0.000 0.314 234 V C -0.369 175.802 176.094 0.129 0.000 1.084 234 V CA -1.053 61.308 62.300 0.101 0.000 0.963 234 V CB 2.199 34.051 31.823 0.049 0.000 1.025 234 V HN 0.367 nan 8.190 nan 0.000 0.432 235 E N 2.686 122.968 120.200 0.136 0.000 2.175 235 E HA 0.650 4.999 4.350 -0.001 0.000 0.278 235 E C -1.224 175.382 176.600 0.010 0.000 0.969 235 E CA -0.486 55.935 56.400 0.035 0.000 0.796 235 E CB 2.330 32.059 29.700 0.047 0.000 1.104 235 E HN 0.662 nan 8.360 nan 0.000 0.395 236 I N 3.802 124.301 120.570 -0.118 0.000 2.382 236 I HA 0.176 4.345 4.170 -0.001 0.000 0.286 236 I C -0.982 175.028 176.117 -0.178 0.000 1.002 236 I CA -0.890 60.353 61.300 -0.095 0.000 1.135 236 I CB 1.119 39.027 38.000 -0.154 0.000 1.288 236 I HN 0.262 nan 8.210 nan 0.000 0.448 237 L N 7.352 128.513 121.223 -0.103 0.000 2.262 237 L HA 0.447 4.786 4.340 -0.001 0.000 0.288 237 L C -0.324 176.486 176.870 -0.101 0.000 1.035 237 L CA 0.337 55.106 54.840 -0.119 0.000 0.820 237 L CB 0.986 42.997 42.059 -0.080 0.000 1.204 237 L HN 0.637 nan 8.230 nan 0.000 0.424 238 Q N 3.277 122.992 119.800 -0.142 0.000 2.297 238 Q HA 0.594 4.933 4.340 -0.001 0.000 0.268 238 Q C 0.710 176.637 176.000 -0.121 0.000 1.045 238 Q CA -0.036 55.684 55.803 -0.138 0.000 0.861 238 Q CB 1.701 30.325 28.738 -0.190 0.000 1.344 238 Q HN 0.920 nan 8.270 nan 0.000 0.452 239 G N 0.686 109.415 108.800 -0.119 0.000 2.148 239 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 239 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 239 G C 0.501 175.359 174.900 -0.070 0.000 0.981 239 G CA 0.421 45.460 45.100 -0.102 0.000 0.670 239 G HN 0.475 nan 8.290 nan 0.000 0.528 240 V N 0.138 120.016 119.914 -0.060 0.000 2.343 240 V HA -0.138 3.981 4.120 -0.001 0.000 0.247 240 V C 2.620 178.695 176.094 -0.032 0.000 1.051 240 V CA 2.857 65.132 62.300 -0.042 0.000 1.036 240 V CB -0.423 31.379 31.823 -0.036 0.000 0.654 240 V HN 0.507 nan 8.190 nan 0.000 0.451 241 E N 0.656 120.837 120.200 -0.032 0.000 2.153 241 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 241 E C 1.850 178.439 176.600 -0.017 0.000 0.988 241 E CA 1.480 57.868 56.400 -0.021 0.000 0.811 241 E CB -0.388 29.300 29.700 -0.020 0.000 0.746 241 E HN 0.855 nan 8.360 nan 0.000 0.466 242 I N -3.756 116.799 120.570 -0.026 0.000 3.812 242 I HA 0.347 4.516 4.170 -0.001 0.000 0.320 242 I C 1.032 177.134 176.117 -0.025 0.000 1.276 242 I CA 0.456 61.744 61.300 -0.021 0.000 1.164 242 I CB -0.187 37.798 38.000 -0.025 0.000 1.009 242 I HN 0.122 nan 8.210 nan 0.000 0.431 243 G N 2.402 111.186 108.800 -0.026 0.000 2.147 243 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 243 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 243 G C 0.141 175.022 174.900 -0.033 0.000 1.005 243 G CA -0.233 44.852 45.100 -0.025 0.000 0.713 243 G HN 0.427 nan 8.290 nan 0.000 0.515 244 R N 0.082 120.557 120.500 -0.042 0.000 2.738 244 R HA 0.272 4.611 4.340 -0.001 0.000 0.280 244 R C -2.744 173.526 176.300 -0.051 0.000 1.456 244 R CA -1.738 54.332 56.100 -0.049 0.000 1.612 244 R CB 1.018 31.280 30.300 -0.063 0.000 1.286 244 R HN 0.341 nan 8.270 nan 0.000 0.660 245 P HA 0.051 nan 4.420 nan 0.000 0.267 245 P C -0.580 176.696 177.300 -0.041 0.000 1.209 245 P CA 0.302 63.375 63.100 -0.045 0.000 0.763 245 P CB 0.918 32.599 31.700 -0.031 0.000 0.816 246 S N 3.041 118.700 115.700 -0.069 0.000 2.594 246 S HA 0.391 4.860 4.470 -0.001 0.000 0.296 246 S C -0.619 173.893 174.600 -0.147 0.000 1.124 246 S CA -0.585 57.580 58.200 -0.059 0.000 1.011 246 S CB 1.091 64.245 63.200 -0.076 0.000 1.016 246 S HN 0.355 nan 8.310 nan 0.000 0.485 247 L N 4.645 125.789 121.223 -0.132 0.000 2.262 247 L HA 0.591 4.930 4.340 -0.001 0.000 0.288 247 L C -0.822 175.761 176.870 -0.479 0.000 1.035 247 L CA -0.147 54.504 54.840 -0.314 0.000 0.820 247 L CB 0.343 42.226 42.059 -0.293 0.000 1.204 247 L HN 0.674 nan 8.230 nan 0.000 0.424 248 M N 5.293 124.505 119.600 -0.646 0.000 2.300 248 M HA 0.445 4.924 4.480 -0.001 0.000 0.348 248 M C -1.192 174.784 176.300 -0.540 0.000 1.151 248 M CA -0.243 54.654 55.300 -0.671 0.000 1.046 248 M CB 1.369 33.428 32.600 -0.902 0.000 1.647 248 M HN 0.298 nan 8.290 nan 0.000 0.451 249 F N 1.615 121.587 119.950 0.037 0.000 2.436 249 F HA 0.781 5.307 4.527 -0.001 0.000 0.340 249 F C 0.175 175.983 175.800 0.014 0.000 1.113 249 F CA -0.739 57.279 58.000 0.031 0.000 1.022 249 F CB 1.561 40.600 39.000 0.065 0.000 1.128 249 F HN 0.619 nan 8.300 nan 0.000 0.466 250 A N 3.462 126.359 122.820 0.128 0.000 2.475 250 A HA 0.820 5.139 4.320 -0.001 0.000 0.301 250 A C -1.292 176.303 177.584 0.019 0.000 1.059 250 A CA -0.854 51.207 52.037 0.040 0.000 0.710 250 A CB 2.010 20.975 19.000 -0.058 0.000 1.288 250 A HN 0.735 nan 8.150 nan 0.000 0.408 251 K N 1.120 121.526 120.400 0.010 0.000 2.553 251 K HA 0.659 4.978 4.320 -0.001 0.000 0.250 251 K C -1.228 175.378 176.600 0.010 0.000 0.953 251 K CA -0.344 55.945 56.287 0.003 0.000 0.800 251 K CB 1.898 34.413 32.500 0.024 0.000 1.243 251 K HN 1.116 nan 8.250 nan 0.000 0.435 252 A N 4.156 126.985 122.820 0.015 0.000 2.273 252 A HA 0.420 4.739 4.320 -0.001 0.000 0.315 252 A C -0.913 176.783 177.584 0.187 0.000 1.256 252 A CA -0.596 51.497 52.037 0.092 0.000 0.851 252 A CB 0.663 19.728 19.000 0.108 0.000 1.172 252 A HN 0.807 nan 8.150 nan 0.000 0.508 253 E N 1.152 121.429 120.200 0.128 0.000 2.214 253 E HA 0.632 4.981 4.350 -0.001 0.000 0.274 253 E C 0.751 177.375 176.600 0.040 0.000 0.977 253 E CA 0.418 56.879 56.400 0.101 0.000 0.827 253 E CB 1.667 31.399 29.700 0.053 0.000 1.130 253 E HN 1.275 nan 8.360 nan 0.000 0.394 254 G N 1.901 110.690 108.800 -0.018 0.000 2.516 254 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.220 254 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.220 254 G C -0.872 173.789 174.900 -0.398 0.000 1.165 254 G CA -0.166 44.851 45.100 -0.139 0.000 1.013 254 G HN 0.678 nan 8.290 nan 0.000 0.590 255 R N -1.040 119.141 120.500 -0.530 0.000 2.781 255 R HA 0.812 5.152 4.340 -0.001 0.000 0.269 255 R C 1.267 177.174 176.300 -0.655 0.000 1.025 255 R CA 0.250 55.863 56.100 -0.811 0.000 0.914 255 R CB 1.115 31.202 30.300 -0.356 0.000 1.236 255 R HN 1.722 nan 8.270 nan 0.000 0.465 256 A N 0.982 123.497 122.820 -0.508 0.000 1.917 256 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 256 A C 1.436 179.107 177.584 0.144 0.000 1.182 256 A CA 2.065 54.091 52.037 -0.017 0.000 0.633 256 A CB -0.666 18.433 19.000 0.164 0.000 0.819 256 A HN 0.831 nan 8.150 nan 0.000 0.448 257 E N -1.400 118.814 120.200 0.023 0.000 2.371 257 E HA 0.079 4.428 4.350 -0.001 0.000 0.194 257 E C 0.838 177.428 176.600 -0.016 0.000 1.012 257 E CA 0.585 56.995 56.400 0.017 0.000 0.860 257 E CB 0.235 29.930 29.700 -0.008 0.000 0.811 257 E HN 0.686 nan 8.360 nan 0.000 0.502 258 Q N 0.717 120.488 119.800 -0.047 0.000 3.147 258 Q HA 0.282 4.621 4.340 -0.001 0.000 0.224 258 Q C -1.494 174.466 176.000 -0.067 0.000 0.901 258 Q CA -0.097 55.678 55.803 -0.047 0.000 0.729 258 Q CB 0.583 29.290 28.738 -0.052 0.000 1.363 258 Q HN 0.103 nan 8.270 nan 0.000 0.467 259 L N 1.767 122.981 121.223 -0.015 0.000 2.349 259 L HA 0.363 4.702 4.340 -0.001 0.000 0.275 259 L C 1.406 178.277 176.870 0.002 0.000 1.115 259 L CA 0.093 54.930 54.840 -0.004 0.000 0.820 259 L CB 1.239 43.352 42.059 0.091 0.000 1.135 259 L HN 0.701 nan 8.230 nan 0.000 0.445 260 T N -0.735 113.818 114.554 -0.002 0.000 3.015 260 T HA 0.204 4.553 4.350 -0.001 0.000 0.250 260 T C 0.675 175.383 174.700 0.013 0.000 1.057 260 T CA -0.157 61.945 62.100 0.003 0.000 1.066 260 T CB 0.357 69.223 68.868 -0.004 0.000 0.959 260 T HN 0.515 nan 8.240 nan 0.000 0.488 261 R N -0.093 120.422 120.500 0.025 0.000 2.604 261 R HA 0.567 4.906 4.340 -0.001 0.000 0.261 261 R C -2.468 173.853 176.300 0.035 0.000 1.080 261 R CA -0.527 55.587 56.100 0.023 0.000 0.917 261 R CB 2.359 32.670 30.300 0.018 0.000 1.252 261 R HN 0.074 nan 8.270 nan 0.000 0.456 262 V N 3.196 123.124 119.914 0.024 0.000 2.385 262 V HA 0.302 4.422 4.120 -0.001 0.000 0.277 262 V C -0.535 175.568 176.094 0.016 0.000 1.012 262 V CA -0.615 61.702 62.300 0.028 0.000 0.832 262 V CB 1.271 33.117 31.823 0.039 0.000 1.028 262 V HN 0.694 nan 8.190 nan 0.000 0.436 263 E N 3.717 123.929 120.200 0.020 0.000 2.175 263 E HA 0.669 5.018 4.350 -0.001 0.000 0.278 263 E C -1.549 175.082 176.600 0.051 0.000 0.969 263 E CA -0.411 56.001 56.400 0.020 0.000 0.796 263 E CB 2.048 31.761 29.700 0.020 0.000 1.104 263 E HN 0.435 nan 8.360 nan 0.000 0.395 264 V N 3.672 123.630 119.914 0.074 0.000 2.588 264 V HA 0.450 4.569 4.120 -0.001 0.000 0.304 264 V C -0.388 175.831 176.094 0.208 0.000 1.042 264 V CA -0.523 61.869 62.300 0.152 0.000 0.877 264 V CB 1.679 33.607 31.823 0.176 0.000 0.996 264 V HN 0.810 nan 8.190 nan 0.000 0.425 265 S N 2.579 118.474 115.700 0.324 0.000 2.618 265 S HA 1.024 5.493 4.470 -0.001 0.000 0.277 265 S C -0.435 174.518 174.600 0.589 0.000 1.138 265 S CA -0.208 58.199 58.200 0.345 0.000 0.844 265 S CB 2.403 65.738 63.200 0.225 0.000 1.127 265 S HN 1.565 nan 8.310 nan 0.000 0.474 266 G N 0.665 109.716 108.800 0.418 0.000 2.547 266 G HA2 0.450 4.409 3.960 -0.001 0.000 0.291 266 G HA3 0.450 4.409 3.960 -0.001 0.000 0.291 266 G C -1.899 173.122 174.900 0.201 0.000 1.471 266 G CA -0.963 44.401 45.100 0.441 0.000 0.798 266 G HN 0.661 nan 8.290 nan 0.000 0.504 267 N N -0.704 118.133 118.700 0.228 0.000 2.424 267 N HA 0.652 5.391 4.740 -0.001 0.000 0.257 267 N C 0.242 175.767 175.510 0.025 0.000 1.250 267 N CA 0.514 53.633 53.050 0.116 0.000 0.946 267 N CB 1.745 40.317 38.487 0.142 0.000 1.175 267 N HN 1.001 nan 8.380 nan 0.000 0.477 268 G N -1.221 107.584 108.800 0.009 0.000 2.720 268 G HA2 0.543 4.502 3.960 -0.001 0.000 0.295 268 G HA3 0.543 4.502 3.960 -0.001 0.000 0.295 268 G C -1.107 173.801 174.900 0.014 0.000 1.437 268 G CA -0.572 44.522 45.100 -0.009 0.000 0.886 268 G HN 0.440 nan 8.290 nan 0.000 0.509 269 V N -1.922 118.009 119.914 0.029 0.000 3.007 269 V HA 0.861 4.981 4.120 -0.001 0.000 0.311 269 V C -0.080 176.047 176.094 0.054 0.000 1.120 269 V CA -0.954 61.370 62.300 0.040 0.000 0.980 269 V CB 1.548 33.403 31.823 0.053 0.000 1.033 269 V HN 0.755 nan 8.190 nan 0.000 0.429 270 T N 3.245 117.824 114.554 0.042 0.000 2.794 270 T HA 0.331 4.680 4.350 -0.001 0.000 0.296 270 T C 0.192 174.941 174.700 0.081 0.000 0.949 270 T CA 0.365 62.491 62.100 0.043 0.000 1.101 270 T CB 0.773 69.639 68.868 -0.003 0.000 0.905 270 T HN 0.771 nan 8.240 nan 0.000 0.516 271 F N 2.724 122.659 119.950 -0.025 0.000 2.317 271 F HA 0.486 5.012 4.527 -0.001 0.000 0.290 271 F C 1.078 176.855 175.800 -0.038 0.000 1.075 271 F CA 0.648 58.635 58.000 -0.021 0.000 1.380 271 F CB 0.070 39.066 39.000 -0.006 0.000 1.093 271 F HN 0.688 nan 8.300 nan 0.000 0.524 272 G N -0.127 108.556 108.800 -0.196 0.000 2.550 272 G HA2 0.515 4.474 3.960 -0.001 0.000 0.293 272 G HA3 0.515 4.474 3.960 -0.001 0.000 0.293 272 G C -1.837 172.918 174.900 -0.242 0.000 1.402 272 G CA -0.913 44.001 45.100 -0.311 0.000 0.784 272 G HN 0.379 nan 8.290 nan 0.000 0.482 273 R N -0.699 119.619 120.500 -0.303 0.000 2.604 273 R HA 0.756 5.095 4.340 -0.001 0.000 0.270 273 R C -0.451 175.607 176.300 -0.405 0.000 1.052 273 R CA 0.004 55.883 56.100 -0.369 0.000 0.902 273 R CB 1.599 31.770 30.300 -0.216 0.000 1.233 273 R HN 1.734 nan 8.270 nan 0.000 0.455 274 G N 0.649 109.097 108.800 -0.585 0.000 2.570 274 G HA2 0.508 4.467 3.960 -0.001 0.000 0.310 274 G HA3 0.508 4.467 3.960 -0.001 0.000 0.310 274 G C -1.562 173.298 174.900 -0.066 0.000 1.266 274 G CA -0.486 44.428 45.100 -0.311 0.000 0.825 274 G HN 0.529 nan 8.290 nan 0.000 0.483 275 T N 0.578 115.269 114.554 0.228 0.000 2.952 275 T HA 0.581 4.930 4.350 -0.001 0.000 0.305 275 T C -0.175 174.751 174.700 0.376 0.000 1.064 275 T CA -0.260 62.040 62.100 0.334 0.000 1.008 275 T CB 1.437 70.410 68.868 0.175 0.000 1.078 275 T HN 0.884 nan 8.240 nan 0.000 0.459 276 I N 0.374 121.170 120.570 0.377 0.000 2.577 276 I HA 0.604 4.773 4.170 -0.001 0.000 0.305 276 I C 1.371 177.600 176.117 0.187 0.000 0.986 276 I CA -1.072 60.381 61.300 0.254 0.000 1.189 276 I CB 1.425 39.560 38.000 0.224 0.000 1.355 276 I HN 0.474 nan 8.210 nan 0.000 0.476 277 V N 2.016 122.006 119.914 0.127 0.000 3.510 277 V HA 0.129 4.249 4.120 -0.001 0.000 0.270 277 V C 0.342 176.486 176.094 0.083 0.000 1.201 277 V CA 0.602 62.956 62.300 0.090 0.000 1.166 277 V CB -1.612 30.249 31.823 0.064 0.000 0.825 277 V HN 0.709 nan 8.190 nan 0.000 0.484 278 L N 0.000 121.293 121.223 0.116 0.000 2.949 278 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 278 L CA 0.000 54.915 54.840 0.124 0.000 0.813 278 L CB 0.000 42.093 42.059 0.057 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502