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 1cov_1_2 DATA FIRST_RESID 8 DATA SEQUENCE GYSDRVRSIT LGNSTITTQE CANVVVGYGV WPDYLKDSEA TAEDQPTQPD DATA SEQUENCE VATCRFYTLD SVQWQKTSPG WWWKLPDALS NLGLFGQNMQ YHYLGRTGYT DATA SEQUENCE IHVQCNASKF HQGCLLVVCV PEAEMGCATL NNTPSSAELL GGDTAKEFAD DATA SEQUENCE KPVASGSNKL VQRVVYNAGM GVGVGNLTIF PHQWINLRTN NSATIVMPYT DATA SEQUENCE NSVPMDNMFR HNNVTLMVIP FVPLDYCPGS TTYVPITVTI APMCAEYNGL DATA SEQUENCE RLAGHQ 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.898 174.900 -0.003 0.000 0.946 8 G CA 0.000 45.049 45.100 -0.084 0.000 0.502 9 Y N -0.474 119.825 120.300 -0.000 0.000 2.686 9 Y HA 0.901 5.451 4.550 -0.000 0.000 0.330 9 Y C 0.012 175.913 175.900 0.001 0.000 1.082 9 Y CA -2.013 56.086 58.100 -0.000 0.000 1.158 9 Y CB 1.923 40.383 38.460 -0.001 0.000 1.333 9 Y HN 0.557 nan 8.280 nan 0.000 0.519 10 S N -0.222 115.657 115.700 0.299 0.000 2.563 10 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 10 S C -0.728 173.966 174.600 0.156 0.000 1.155 10 S CA -0.679 57.630 58.200 0.182 0.000 0.928 10 S CB 0.846 64.093 63.200 0.078 0.000 1.107 10 S HN 0.778 nan 8.310 nan 0.000 0.462 11 D N 2.367 122.850 120.400 0.138 0.000 2.310 11 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 11 D C 1.557 177.894 176.300 0.061 0.000 0.965 11 D CA 0.546 54.596 54.000 0.082 0.000 0.879 11 D CB 0.236 41.078 40.800 0.071 0.000 0.921 11 D HN 0.345 nan 8.370 nan 0.000 0.510 12 R N 0.342 120.879 120.500 0.062 0.000 2.200 12 R HA 0.070 4.410 4.340 -0.000 0.000 0.208 12 R C 0.626 176.953 176.300 0.045 0.000 1.033 12 R CA 0.108 56.238 56.100 0.049 0.000 1.000 12 R CB -0.080 30.246 30.300 0.043 0.000 0.906 12 R HN 0.073 nan 8.270 nan 0.000 0.462 13 V N 1.212 121.155 119.914 0.047 0.000 2.743 13 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 13 V C 0.203 176.315 176.094 0.031 0.000 1.057 13 V CA -0.654 61.669 62.300 0.037 0.000 1.006 13 V CB 1.677 33.524 31.823 0.039 0.000 1.024 13 V HN 0.127 nan 8.190 nan 0.000 0.473 14 R N 1.489 121.999 120.500 0.017 0.000 2.690 14 R HA 0.630 4.970 4.340 -0.000 0.000 0.269 14 R C -1.455 174.834 176.300 -0.019 0.000 1.037 14 R CA -0.162 55.941 56.100 0.005 0.000 0.877 14 R CB 1.977 32.283 30.300 0.009 0.000 1.255 14 R HN 0.871 nan 8.270 nan 0.000 0.467 15 S N 3.413 119.101 115.700 -0.021 0.000 2.652 15 S HA 0.467 4.937 4.470 -0.000 0.000 0.273 15 S C -1.352 173.243 174.600 -0.008 0.000 1.172 15 S CA -0.732 57.449 58.200 -0.033 0.000 1.009 15 S CB 0.616 63.807 63.200 -0.015 0.000 1.094 15 S HN 0.500 nan 8.310 nan 0.000 0.471 16 I N 4.049 124.608 120.570 -0.018 0.000 2.382 16 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 16 I C -0.261 175.956 176.117 0.167 0.000 1.002 16 I CA -0.456 60.897 61.300 0.087 0.000 1.135 16 I CB 2.144 40.224 38.000 0.133 0.000 1.288 16 I HN 0.547 nan 8.210 nan 0.000 0.448 17 T N 7.644 122.281 114.554 0.138 0.000 2.756 17 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 17 T C -0.260 174.492 174.700 0.087 0.000 0.985 17 T CA -0.368 61.804 62.100 0.121 0.000 0.955 17 T CB 0.801 69.704 68.868 0.059 0.000 0.930 17 T HN 0.315 nan 8.240 nan 0.000 0.451 18 L N 3.435 124.696 121.223 0.063 0.000 2.457 18 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 18 L C 1.009 177.824 176.870 -0.091 0.000 0.979 18 L CA -0.405 54.373 54.840 -0.103 0.000 0.857 18 L CB 1.027 42.838 42.059 -0.413 0.000 1.213 18 L HN 0.965 nan 8.230 nan 0.000 0.418 19 G N 3.007 111.775 108.800 -0.054 0.000 2.536 19 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.280 19 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.280 19 G C 0.713 175.604 174.900 -0.016 0.000 1.152 19 G CA 0.438 45.512 45.100 -0.043 0.000 0.970 19 G HN 0.606 nan 8.290 nan 0.000 0.549 20 N N 1.598 120.286 118.700 -0.021 0.000 2.354 20 N HA 0.046 4.786 4.740 -0.000 0.000 0.179 20 N C 1.335 176.855 175.510 0.017 0.000 1.021 20 N CA 1.382 54.431 53.050 -0.002 0.000 0.887 20 N CB -0.050 38.432 38.487 -0.008 0.000 0.974 20 N HN 0.903 nan 8.380 nan 0.000 0.437 21 S N 0.133 115.856 115.700 0.039 0.000 2.554 21 S HA 0.523 4.993 4.470 -0.000 0.000 0.278 21 S C -0.026 174.670 174.600 0.160 0.000 1.242 21 S CA -0.563 57.700 58.200 0.106 0.000 1.051 21 S CB 2.210 65.526 63.200 0.193 0.000 0.986 21 S HN -0.085 nan 8.310 nan 0.000 0.502 22 T N 2.452 117.048 114.554 0.070 0.000 2.893 22 T HA 0.602 4.952 4.350 -0.000 0.000 0.291 22 T C -0.774 173.852 174.700 -0.123 0.000 1.028 22 T CA -0.531 61.582 62.100 0.021 0.000 0.995 22 T CB 0.879 69.749 68.868 0.003 0.000 1.051 22 T HN 0.674 nan 8.240 nan 0.000 0.470 23 I N 2.831 123.268 120.570 -0.221 0.000 2.499 23 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 23 I C 0.128 176.089 176.117 -0.260 0.000 1.048 23 I CA -0.631 60.438 61.300 -0.385 0.000 1.062 23 I CB 2.106 39.589 38.000 -0.862 0.000 1.238 23 I HN 0.725 nan 8.210 nan 0.000 0.426 24 T N 1.529 115.978 114.554 -0.174 0.000 2.918 24 T HA 0.755 5.105 4.350 -0.000 0.000 0.286 24 T C -0.419 174.249 174.700 -0.054 0.000 1.026 24 T CA -0.554 61.489 62.100 -0.096 0.000 1.031 24 T CB 1.910 70.748 68.868 -0.050 0.000 1.046 24 T HN 0.502 nan 8.240 nan 0.000 0.479 25 T N 2.115 116.659 114.554 -0.017 0.000 2.971 25 T HA 0.403 4.753 4.350 -0.000 0.000 0.304 25 T C 0.266 174.982 174.700 0.027 0.000 1.038 25 T CA -0.875 61.245 62.100 0.034 0.000 1.007 25 T CB 2.105 71.017 68.868 0.074 0.000 1.055 25 T HN 0.688 nan 8.240 nan 0.000 0.451 26 Q N 0.623 120.441 119.800 0.030 0.000 2.217 26 Q HA 0.228 4.568 4.340 -0.000 0.000 0.217 26 Q C -0.372 175.647 176.000 0.032 0.000 0.844 26 Q CA 0.260 56.079 55.803 0.027 0.000 0.957 26 Q CB 1.112 29.862 28.738 0.020 0.000 1.127 26 Q HN 0.668 nan 8.270 nan 0.000 0.503 27 E N 0.651 120.874 120.200 0.038 0.000 2.367 27 E HA 0.278 4.628 4.350 -0.000 0.000 0.292 27 E C -1.232 175.396 176.600 0.047 0.000 0.900 27 E CA -0.430 55.994 56.400 0.040 0.000 0.807 27 E CB 1.532 31.255 29.700 0.037 0.000 1.337 27 E HN 0.265 nan 8.360 nan 0.000 0.394 28 C N 0.421 119.750 119.300 0.049 0.000 3.293 28 C HA 0.969 5.429 4.460 -0.000 0.000 0.362 28 C C -0.374 174.645 174.990 0.048 0.000 1.539 28 C CA -0.541 58.509 59.018 0.053 0.000 1.201 28 C CB 0.630 28.409 27.740 0.066 0.000 1.770 28 C HN 0.808 nan 8.230 nan 0.000 0.440 29 A N 0.525 123.373 122.820 0.046 0.000 2.637 29 A HA 0.817 5.137 4.320 -0.000 0.000 0.258 29 A C -0.120 177.486 177.584 0.036 0.000 1.250 29 A CA -0.709 51.352 52.037 0.039 0.000 0.931 29 A CB 0.081 19.103 19.000 0.037 0.000 1.488 29 A HN 0.988 nan 8.150 nan 0.000 0.464 30 N N -1.564 117.152 118.700 0.028 0.000 2.294 30 N HA 0.380 5.120 4.740 -0.000 0.000 0.248 30 N C -0.815 174.719 175.510 0.040 0.000 1.300 30 N CA -0.364 52.705 53.050 0.032 0.000 0.925 30 N CB 0.383 38.885 38.487 0.024 0.000 1.188 30 N HN 0.291 nan 8.380 nan 0.000 0.512 31 V N 1.373 121.323 119.914 0.061 0.000 2.432 31 V HA 0.146 4.266 4.120 -0.000 0.000 0.275 31 V C -0.086 176.044 176.094 0.060 0.000 1.043 31 V CA -0.550 61.797 62.300 0.079 0.000 0.925 31 V CB 1.344 33.253 31.823 0.143 0.000 0.985 31 V HN 0.295 nan 8.190 nan 0.000 0.466 32 V N 6.595 126.517 119.914 0.014 0.000 2.389 32 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 32 V C 0.159 176.249 176.094 -0.006 0.000 1.049 32 V CA -0.269 62.021 62.300 -0.017 0.000 0.932 32 V CB 1.520 33.292 31.823 -0.085 0.000 1.011 32 V HN 0.637 nan 8.190 nan 0.000 0.475 33 V N 6.613 126.553 119.914 0.042 0.000 2.389 33 V HA 0.402 4.522 4.120 -0.000 0.000 0.264 33 V C 1.526 177.615 176.094 -0.007 0.000 1.049 33 V CA 0.559 62.892 62.300 0.055 0.000 0.932 33 V CB 0.220 32.186 31.823 0.239 0.000 1.011 33 V HN 1.052 nan 8.190 nan 0.000 0.475 34 G N 4.309 113.068 108.800 -0.070 0.000 3.164 34 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.708 34 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.708 34 G C 0.301 175.108 174.900 -0.155 0.000 0.965 34 G CA 1.173 46.215 45.100 -0.096 0.000 0.779 34 G HN 0.740 nan 8.290 nan 0.000 1.074 35 Y N 1.984 122.306 120.300 0.036 0.000 2.882 35 Y HA 0.435 4.985 4.550 -0.000 0.000 0.361 35 Y C 1.761 177.690 175.900 0.049 0.000 1.058 35 Y CA 0.688 58.814 58.100 0.045 0.000 1.575 35 Y CB 0.258 38.741 38.460 0.038 0.000 1.383 35 Y HN 1.053 nan 8.280 nan 0.000 0.515 36 G N -0.560 108.320 108.800 0.132 0.000 2.176 36 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 36 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 36 G C -0.216 174.775 174.900 0.151 0.000 0.979 36 G CA 0.176 45.352 45.100 0.127 0.000 0.641 36 G HN 0.171 nan 8.290 nan 0.000 0.530 37 V N 1.282 121.291 119.914 0.159 0.000 2.427 37 V HA 0.595 4.715 4.120 -0.000 0.000 0.286 37 V C 0.283 176.479 176.094 0.170 0.000 1.034 37 V CA -0.932 61.464 62.300 0.160 0.000 0.893 37 V CB 1.705 33.606 31.823 0.129 0.000 0.982 37 V HN 0.299 nan 8.190 nan 0.000 0.452 38 W N 7.171 128.475 121.300 0.007 0.000 2.417 38 W HA 0.422 5.082 4.660 0.000 0.000 0.317 38 W C -2.253 174.245 176.519 -0.035 0.000 1.121 38 W CA -2.214 55.122 57.345 -0.016 0.000 1.208 38 W CB 1.960 31.408 29.460 -0.021 0.000 1.253 38 W HN 0.406 nan 8.180 nan 0.000 0.533 39 P HA 0.001 nan 4.420 nan 0.000 0.267 39 P C -0.784 176.456 177.300 -0.099 0.000 1.200 39 P CA 0.716 63.685 63.100 -0.218 0.000 0.772 39 P CB 1.419 32.893 31.700 -0.376 0.000 0.855 40 D N -0.062 120.253 120.400 -0.142 0.000 2.692 40 D HA 0.347 4.987 4.640 -0.000 0.000 0.303 40 D C -1.087 175.056 176.300 -0.261 0.000 1.278 40 D CA -0.503 53.408 54.000 -0.148 0.000 0.852 40 D CB 0.553 41.363 40.800 0.017 0.000 1.375 40 D HN 0.136 nan 8.370 nan 0.000 0.453 41 Y N -0.065 120.208 120.300 -0.045 0.000 2.334 41 Y HA 0.409 4.959 4.550 -0.000 0.000 0.325 41 Y C 0.412 176.266 175.900 -0.076 0.000 1.308 41 Y CA -0.582 57.468 58.100 -0.083 0.000 1.389 41 Y CB 0.538 38.956 38.460 -0.071 0.000 1.328 41 Y HN 0.206 nan 8.280 nan 0.000 0.532 42 L N 2.207 123.485 121.223 0.090 0.000 2.380 42 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 42 L C -0.526 176.360 176.870 0.026 0.000 1.138 42 L CA -0.289 54.559 54.840 0.013 0.000 0.832 42 L CB 0.138 42.170 42.059 -0.045 0.000 1.124 42 L HN 0.508 nan 8.230 nan 0.000 0.454 43 K N 3.350 123.762 120.400 0.021 0.000 2.118 43 K HA 0.165 4.485 4.320 -0.000 0.000 0.264 43 K C 0.293 176.896 176.600 0.005 0.000 1.000 43 K CA -0.657 55.640 56.287 0.017 0.000 0.929 43 K CB 0.666 33.179 32.500 0.021 0.000 1.021 43 K HN 0.547 nan 8.250 nan 0.000 0.463 44 D N 0.578 120.979 120.400 0.002 0.000 2.263 44 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 44 D C 1.246 177.548 176.300 0.003 0.000 0.971 44 D CA 1.239 55.238 54.000 -0.001 0.000 0.867 44 D CB 0.014 40.812 40.800 -0.003 0.000 0.929 44 D HN 0.375 nan 8.370 nan 0.000 0.492 45 S N 0.603 116.307 115.700 0.007 0.000 2.414 45 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 45 S C 1.497 176.103 174.600 0.011 0.000 1.022 45 S CA 0.588 58.794 58.200 0.009 0.000 0.958 45 S CB -0.018 63.189 63.200 0.011 0.000 0.797 45 S HN 0.402 nan 8.310 nan 0.000 0.493 46 E N 1.065 121.272 120.200 0.012 0.000 2.481 46 E HA 0.368 4.718 4.350 -0.000 0.000 0.198 46 E C 0.292 176.897 176.600 0.009 0.000 1.027 46 E CA -0.171 56.237 56.400 0.014 0.000 0.900 46 E CB 0.328 30.041 29.700 0.022 0.000 0.993 46 E HN 0.411 nan 8.360 nan 0.000 0.482 47 A N 1.206 124.027 122.820 0.002 0.000 2.316 47 A HA 0.341 4.661 4.320 -0.000 0.000 0.284 47 A C 1.028 178.612 177.584 0.001 0.000 1.115 47 A CA -0.219 51.815 52.037 -0.006 0.000 0.812 47 A CB 0.555 19.549 19.000 -0.011 0.000 1.064 47 A HN 0.130 nan 8.150 nan 0.000 0.489 48 T N -0.379 114.174 114.554 -0.001 0.000 3.174 48 T HA 0.426 4.776 4.350 -0.000 0.000 0.252 48 T C 0.997 175.704 174.700 0.011 0.000 0.984 48 T CA 0.578 62.683 62.100 0.008 0.000 1.113 48 T CB -0.686 68.190 68.868 0.012 0.000 1.088 48 T HN 1.304 nan 8.240 nan 0.000 0.442 49 A N 2.203 125.024 122.820 0.003 0.000 2.515 49 A HA 0.254 4.574 4.320 -0.000 0.000 0.263 49 A C 0.908 178.501 177.584 0.015 0.000 1.096 49 A CA -0.223 51.822 52.037 0.014 0.000 0.769 49 A CB -0.167 18.832 19.000 -0.002 0.000 1.040 49 A HN 0.559 nan 8.150 nan 0.000 0.505 50 E N 1.448 121.664 120.200 0.027 0.000 2.435 50 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 50 E C 0.017 176.631 176.600 0.024 0.000 1.029 50 E CA 0.262 56.675 56.400 0.022 0.000 0.865 50 E CB 0.128 29.843 29.700 0.025 0.000 0.833 50 E HN 0.920 nan 8.360 nan 0.000 0.510 51 D N 1.111 121.532 120.400 0.036 0.000 2.313 51 D HA -0.048 4.592 4.640 -0.000 0.000 0.247 51 D C -0.074 176.243 176.300 0.027 0.000 1.094 51 D CA -0.400 53.625 54.000 0.041 0.000 0.925 51 D CB 0.916 41.756 40.800 0.067 0.000 1.188 51 D HN -0.160 nan 8.370 nan 0.000 0.430 52 Q N 1.332 121.147 119.800 0.024 0.000 2.297 52 Q HA 0.237 4.577 4.340 -0.000 0.000 0.267 52 Q C -2.066 173.942 176.000 0.013 0.000 1.006 52 Q CA -1.209 54.598 55.803 0.007 0.000 0.896 52 Q CB 0.759 29.499 28.738 0.004 0.000 1.186 52 Q HN 0.326 nan 8.270 nan 0.000 0.392 53 P HA 0.123 nan 4.420 nan 0.000 0.276 53 P C -1.037 176.254 177.300 -0.015 0.000 1.252 53 P CA -0.405 62.680 63.100 -0.026 0.000 0.802 53 P CB 1.075 32.734 31.700 -0.069 0.000 1.035 54 T N 1.908 116.460 114.554 -0.003 0.000 2.767 54 T HA 0.322 4.672 4.350 -0.000 0.000 0.284 54 T C -0.164 174.579 174.700 0.072 0.000 0.973 54 T CA -0.341 61.785 62.100 0.044 0.000 0.996 54 T CB 0.541 69.457 68.868 0.080 0.000 0.927 54 T HN 0.324 nan 8.240 nan 0.000 0.456 55 Q N 3.049 122.879 119.800 0.049 0.000 2.616 55 Q HA 0.237 4.577 4.340 -0.000 0.000 0.250 55 Q C -1.907 174.154 176.000 0.101 0.000 0.991 55 Q CA -1.810 54.040 55.803 0.077 0.000 0.707 55 Q CB 1.601 30.292 28.738 -0.078 0.000 1.247 55 Q HN 0.389 nan 8.270 nan 0.000 0.491 56 P HA -0.209 nan 4.420 nan 0.000 0.218 56 P C 0.108 177.475 177.300 0.111 0.000 1.148 56 P CA 1.288 64.467 63.100 0.132 0.000 0.822 56 P CB 0.327 32.133 31.700 0.177 0.000 0.784 57 D N -2.353 118.127 120.400 0.134 0.000 4.089 57 D HA -0.227 4.413 4.640 -0.000 0.000 0.141 57 D C 1.179 177.523 176.300 0.073 0.000 0.858 57 D CA 2.016 56.080 54.000 0.106 0.000 1.094 57 D CB -1.332 39.514 40.800 0.077 0.000 0.550 57 D HN -0.135 nan 8.370 nan 0.000 0.562 58 V N 0.559 120.500 119.914 0.045 0.000 2.660 58 V HA -0.148 3.971 4.120 -0.000 0.000 0.257 58 V C 2.453 178.561 176.094 0.024 0.000 1.088 58 V CA 2.992 65.303 62.300 0.019 0.000 1.106 58 V CB -1.165 30.667 31.823 0.015 0.000 0.686 58 V HN 0.587 nan 8.190 nan 0.000 0.481 59 A N -0.749 122.108 122.820 0.062 0.000 2.021 59 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 59 A C 2.335 180.016 177.584 0.162 0.000 1.163 59 A CA 1.940 54.032 52.037 0.092 0.000 0.676 59 A CB -0.323 18.733 19.000 0.094 0.000 0.818 59 A HN 0.499 nan 8.150 nan 0.000 0.453 60 T N -1.523 113.146 114.554 0.192 0.000 3.071 60 T HA 0.038 4.388 4.350 -0.000 0.000 0.239 60 T C 0.646 175.481 174.700 0.224 0.000 0.997 60 T CA 0.695 62.998 62.100 0.338 0.000 1.134 60 T CB -0.162 68.955 68.868 0.415 0.000 0.928 60 T HN 0.366 nan 8.240 nan 0.000 0.453 61 C N 5.209 124.555 119.300 0.077 0.000 2.262 61 C HA 0.635 5.095 4.460 -0.000 0.000 0.413 61 C C 0.771 175.641 174.990 -0.199 0.000 1.019 61 C CA -1.161 57.815 59.018 -0.070 0.000 1.320 61 C CB -2.262 25.438 27.740 -0.068 0.000 1.657 61 C HN 0.533 nan 8.230 nan 0.000 0.510 62 R N -0.442 119.851 120.500 -0.345 0.000 2.766 62 R HA 0.607 4.947 4.340 -0.000 0.000 0.270 62 R C -1.441 174.477 176.300 -0.637 0.000 1.035 62 R CA -0.872 54.949 56.100 -0.466 0.000 0.911 62 R CB 0.552 30.626 30.300 -0.376 0.000 1.243 62 R HN 0.064 nan 8.270 nan 0.000 0.460 63 F N 1.899 121.650 119.950 -0.332 0.000 2.468 63 F HA 0.268 4.795 4.527 -0.000 0.000 0.356 63 F C -0.519 175.112 175.800 -0.282 0.000 1.167 63 F CA -0.044 57.802 58.000 -0.257 0.000 1.135 63 F CB 0.132 39.045 39.000 -0.146 0.000 1.197 63 F HN 0.278 nan 8.300 nan 0.000 0.569 64 Y N 1.524 121.894 120.300 0.116 0.000 2.404 64 Y HA 0.248 4.798 4.550 -0.000 0.000 0.344 64 Y C 0.690 176.606 175.900 0.028 0.000 0.970 64 Y CA -0.882 57.245 58.100 0.046 0.000 1.180 64 Y CB 0.609 39.058 38.460 -0.018 0.000 1.138 64 Y HN 0.321 nan 8.280 nan 0.000 0.510 65 T N 6.023 120.670 114.554 0.155 0.000 2.794 65 T HA 0.378 4.728 4.350 -0.000 0.000 0.304 65 T C 0.642 175.364 174.700 0.038 0.000 0.973 65 T CA -0.508 61.627 62.100 0.057 0.000 0.972 65 T CB -0.257 68.627 68.868 0.027 0.000 0.952 65 T HN 0.395 nan 8.240 nan 0.000 0.509 66 L N 1.655 122.871 121.223 -0.012 0.000 2.475 66 L HA 0.301 4.641 4.340 -0.000 0.000 0.212 66 L C 0.915 177.788 176.870 0.004 0.000 1.204 66 L CA -0.947 53.890 54.840 -0.006 0.000 0.843 66 L CB 0.212 42.242 42.059 -0.048 0.000 1.360 66 L HN 0.428 nan 8.230 nan 0.000 0.527 67 D N -0.027 120.400 120.400 0.046 0.000 2.399 67 D HA 0.104 4.744 4.640 -0.000 0.000 0.241 67 D C -0.243 176.080 176.300 0.037 0.000 1.133 67 D CA 0.161 54.191 54.000 0.050 0.000 0.890 67 D CB 0.967 41.807 40.800 0.067 0.000 1.201 67 D HN 0.339 nan 8.370 nan 0.000 0.432 68 S N 0.157 115.872 115.700 0.024 0.000 2.601 68 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 68 S C -0.091 174.508 174.600 -0.001 0.000 1.305 68 S CA -0.675 57.525 58.200 0.001 0.000 1.022 68 S CB 1.644 64.867 63.200 0.037 0.000 0.940 68 S HN 0.250 nan 8.310 nan 0.000 0.525 69 V N 1.926 121.784 119.914 -0.094 0.000 2.962 69 V HA 0.448 4.568 4.120 -0.000 0.000 0.313 69 V C -0.835 175.163 176.094 -0.159 0.000 1.099 69 V CA -0.735 61.462 62.300 -0.173 0.000 0.971 69 V CB 2.102 33.613 31.823 -0.519 0.000 1.028 69 V HN 0.883 nan 8.190 nan 0.000 0.430 70 Q N 3.956 123.743 119.800 -0.021 0.000 2.278 70 Q HA 0.198 4.538 4.340 -0.000 0.000 0.257 70 Q C -1.483 174.659 176.000 0.237 0.000 0.928 70 Q CA -0.632 55.140 55.803 -0.052 0.000 0.932 70 Q CB 1.080 29.772 28.738 -0.076 0.000 1.221 70 Q HN 0.745 nan 8.270 nan 0.000 0.434 71 W N 5.441 126.740 121.300 -0.001 0.000 2.358 71 W HA 0.225 4.885 4.660 -0.000 0.000 0.307 71 W C -1.006 175.622 176.519 0.182 0.000 1.203 71 W CA -0.433 57.065 57.345 0.255 0.000 1.279 71 W CB 0.423 29.997 29.460 0.190 0.000 1.264 71 W HN 0.662 nan 8.180 nan 0.000 0.474 72 Q N 4.032 124.162 119.800 0.549 0.000 2.306 72 Q HA 0.239 4.579 4.340 -0.000 0.000 0.269 72 Q C 1.055 177.160 176.000 0.176 0.000 1.053 72 Q CA -0.915 55.040 55.803 0.253 0.000 0.879 72 Q CB 2.160 31.033 28.738 0.226 0.000 1.344 72 Q HN 0.363 nan 8.270 nan 0.000 0.464 73 K N 0.109 120.547 120.400 0.064 0.000 2.442 73 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 73 K C 1.185 177.824 176.600 0.066 0.000 1.044 73 K CA 1.563 57.851 56.287 0.001 0.000 0.948 73 K CB 0.039 32.495 32.500 -0.075 0.000 0.762 73 K HN 0.676 nan 8.250 nan 0.000 0.472 74 T N -3.261 111.355 114.554 0.102 0.000 3.091 74 T HA 0.150 4.500 4.350 -0.000 0.000 0.277 74 T C 0.352 175.097 174.700 0.075 0.000 0.996 74 T CA -0.564 61.584 62.100 0.079 0.000 0.897 74 T CB 0.447 69.347 68.868 0.053 0.000 1.109 74 T HN -0.203 nan 8.240 nan 0.000 0.534 75 S N 3.935 119.716 115.700 0.134 0.000 2.533 75 S HA 0.248 4.718 4.470 -0.000 0.000 0.282 75 S C -1.520 172.995 174.600 -0.143 0.000 1.304 75 S CA -0.774 57.420 58.200 -0.011 0.000 1.063 75 S CB 1.270 64.527 63.200 0.095 0.000 0.881 75 S HN 0.257 nan 8.310 nan 0.000 0.493 76 P HA 0.231 nan 4.420 nan 0.000 0.220 76 P C 0.638 177.773 177.300 -0.274 0.000 1.154 76 P CA 0.570 63.558 63.100 -0.185 0.000 0.830 76 P CB 0.167 31.814 31.700 -0.089 0.000 0.803 77 G N -2.812 105.661 108.800 -0.546 0.000 2.341 77 G HA2 0.331 4.291 3.960 -0.000 0.000 0.293 77 G HA3 0.331 4.291 3.960 -0.000 0.000 0.293 77 G C -2.127 172.406 174.900 -0.612 0.000 1.298 77 G CA -0.880 43.972 45.100 -0.414 0.000 0.868 77 G HN -0.084 nan 8.290 nan 0.000 0.540 78 W N -1.307 120.138 121.300 0.242 0.000 3.042 78 W HA 0.650 5.310 4.660 -0.000 0.000 0.342 78 W C -1.382 175.071 176.519 -0.110 0.000 1.240 78 W CA -0.719 56.486 57.345 -0.233 0.000 1.166 78 W CB 2.215 31.365 29.460 -0.517 0.000 1.469 78 W HN 1.020 nan 8.180 nan 0.000 0.579 79 W N 0.824 121.867 121.300 -0.429 0.000 3.372 79 W HA 0.699 5.359 4.660 -0.000 0.000 0.315 79 W C -2.331 174.017 176.519 -0.285 0.000 1.223 79 W CA -1.831 55.405 57.345 -0.181 0.000 1.202 79 W CB 0.605 29.901 29.460 -0.273 0.000 1.367 79 W HN 0.327 nan 8.180 nan 0.000 0.531 80 W N 4.438 125.843 121.300 0.176 0.000 2.715 80 W HA 0.303 4.963 4.660 -0.000 0.000 0.331 80 W C -0.129 176.459 176.519 0.115 0.000 1.031 80 W CA -1.176 56.197 57.345 0.046 0.000 1.237 80 W CB 2.344 31.779 29.460 -0.040 0.000 1.378 80 W HN 0.125 nan 8.180 nan 0.000 0.454 81 K N 2.405 122.994 120.400 0.315 0.000 2.276 81 K HA 0.204 4.524 4.320 -0.000 0.000 0.259 81 K C 0.830 177.485 176.600 0.091 0.000 1.001 81 K CA -0.196 56.206 56.287 0.191 0.000 0.927 81 K CB 1.345 33.941 32.500 0.159 0.000 0.969 81 K HN 0.491 nan 8.250 nan 0.000 0.490 82 L N 1.891 123.120 121.223 0.010 0.000 2.189 82 L HA -0.021 4.319 4.340 -0.000 0.000 0.199 82 L C -0.822 176.028 176.870 -0.033 0.000 1.074 82 L CA 0.543 55.321 54.840 -0.103 0.000 0.783 82 L CB -0.679 41.214 42.059 -0.278 0.000 0.955 82 L HN 0.461 nan 8.230 nan 0.000 0.460 83 P HA -0.163 nan 4.420 nan 0.000 0.217 83 P C -0.158 177.195 177.300 0.088 0.000 1.150 83 P CA 1.156 64.359 63.100 0.172 0.000 0.832 83 P CB -0.138 31.612 31.700 0.084 0.000 0.787 84 D N -1.330 119.083 120.400 0.023 0.000 2.402 84 D HA 0.390 5.030 4.640 -0.000 0.000 0.235 84 D C 0.645 176.976 176.300 0.052 0.000 1.226 84 D CA 0.035 54.047 54.000 0.021 0.000 0.918 84 D CB -0.241 40.583 40.800 0.040 0.000 1.043 84 D HN 0.045 nan 8.370 nan 0.000 0.506 85 A N 3.153 126.000 122.820 0.046 0.000 2.571 85 A HA -0.011 4.309 4.320 -0.000 0.000 0.194 85 A C 0.995 178.583 177.584 0.007 0.000 1.772 85 A CA -0.219 51.848 52.037 0.050 0.000 1.517 85 A CB -0.506 18.512 19.000 0.030 0.000 1.337 85 A HN 0.423 nan 8.150 nan 0.000 0.362 86 L N 2.078 123.299 121.223 -0.002 0.000 2.667 86 L HA 0.136 4.476 4.340 -0.000 0.000 0.232 86 L C 2.065 179.024 176.870 0.147 0.000 1.138 86 L CA 0.899 55.721 54.840 -0.030 0.000 0.921 86 L CB 0.329 42.262 42.059 -0.209 0.000 1.180 86 L HN 0.541 nan 8.230 nan 0.000 0.487 87 S N -0.970 114.785 115.700 0.092 0.000 2.469 87 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 87 S C 1.443 176.067 174.600 0.039 0.000 0.998 87 S CA 0.864 59.069 58.200 0.009 0.000 0.957 87 S CB -0.146 63.017 63.200 -0.063 0.000 0.764 87 S HN 0.479 nan 8.310 nan 0.000 0.514 88 N N 0.070 118.792 118.700 0.036 0.000 2.181 88 N HA 0.270 5.010 4.740 -0.000 0.000 0.207 88 N C -0.748 174.763 175.510 0.000 0.000 1.182 88 N CA -0.034 53.038 53.050 0.037 0.000 0.893 88 N CB 0.347 38.861 38.487 0.044 0.000 1.032 88 N HN 0.281 nan 8.380 nan 0.000 0.513 89 L N 1.521 122.702 121.223 -0.070 0.000 2.290 89 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 89 L C 1.687 178.440 176.870 -0.196 0.000 1.078 89 L CA 0.590 55.318 54.840 -0.187 0.000 0.815 89 L CB -0.095 41.702 42.059 -0.436 0.000 1.162 89 L HN 0.243 nan 8.230 nan 0.000 0.435 90 G N 4.317 113.113 108.800 -0.006 0.000 2.596 90 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.334 90 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.334 90 G C 1.000 175.974 174.900 0.124 0.000 1.351 90 G CA 0.444 45.622 45.100 0.131 0.000 0.965 90 G HN 0.603 nan 8.290 nan 0.000 0.533 91 L N -0.108 121.235 121.223 0.201 0.000 2.552 91 L HA 0.208 4.548 4.340 -0.000 0.000 0.227 91 L C 2.398 179.354 176.870 0.143 0.000 1.146 91 L CA 0.654 55.581 54.840 0.145 0.000 0.858 91 L CB -0.257 41.883 42.059 0.136 0.000 0.969 91 L HN 0.477 nan 8.230 nan 0.000 0.451 92 F N 0.565 120.563 119.950 0.080 0.000 2.187 92 F HA 0.004 4.531 4.527 -0.000 0.000 0.295 92 F C 2.176 177.971 175.800 -0.009 0.000 1.091 92 F CA 1.392 59.436 58.000 0.074 0.000 1.308 92 F CB -0.356 38.667 39.000 0.038 0.000 1.030 92 F HN -0.028 nan 8.300 nan 0.000 0.487 93 G N -0.304 108.479 108.800 -0.028 0.000 2.448 93 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 93 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 93 G C 1.449 176.320 174.900 -0.049 0.000 1.135 93 G CA 0.420 45.475 45.100 -0.075 0.000 0.784 93 G HN 0.292 nan 8.290 nan 0.000 0.543 94 Q N 0.946 120.741 119.800 -0.008 0.000 1.994 94 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 94 Q C 2.460 178.503 176.000 0.071 0.000 0.976 94 Q CA 0.784 56.636 55.803 0.082 0.000 0.828 94 Q CB -0.718 28.073 28.738 0.088 0.000 0.894 94 Q HN 0.433 nan 8.270 nan 0.000 0.432 95 N N 0.626 119.233 118.700 -0.155 0.000 2.205 95 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 95 N C 1.753 177.075 175.510 -0.313 0.000 1.015 95 N CA 1.018 53.859 53.050 -0.349 0.000 0.862 95 N CB -0.174 37.673 38.487 -1.066 0.000 0.986 95 N HN 0.265 nan 8.380 nan 0.000 0.429 96 M N 0.917 120.303 119.600 -0.356 0.000 2.374 96 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 96 M C 1.519 177.893 176.300 0.122 0.000 1.067 96 M CA 1.394 56.587 55.300 -0.180 0.000 1.103 96 M CB 0.162 32.500 32.600 -0.436 0.000 1.402 96 M HN 0.108 nan 8.290 nan 0.000 0.444 97 Q N -1.419 118.486 119.800 0.175 0.000 2.259 97 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 97 Q C 1.304 177.303 176.000 -0.002 0.000 0.938 97 Q CA 1.049 56.986 55.803 0.224 0.000 0.872 97 Q CB 0.046 28.831 28.738 0.077 0.000 0.971 97 Q HN 0.567 nan 8.270 nan 0.000 0.494 98 Y N -0.232 120.061 120.300 -0.012 0.000 2.561 98 Y HA -0.002 4.548 4.550 -0.000 0.000 0.291 98 Y C 0.193 175.952 175.900 -0.235 0.000 1.141 98 Y CA 0.537 58.544 58.100 -0.156 0.000 1.303 98 Y CB 0.341 38.624 38.460 -0.295 0.000 1.015 98 Y HN 0.101 nan 8.280 nan 0.000 0.547 99 H N -2.125 117.054 119.070 0.181 0.000 2.466 99 H HA 0.097 4.653 4.556 -0.000 0.000 0.338 99 H C 0.301 175.787 175.328 0.264 0.000 1.091 99 H CA -0.789 55.380 56.048 0.202 0.000 1.207 99 H CB 0.987 30.863 29.762 0.189 0.000 1.466 99 H HN -0.039 nan 8.280 nan 0.000 0.493 100 Y N 3.308 123.753 120.300 0.242 0.000 2.145 100 Y HA 0.016 4.566 4.550 -0.000 0.000 0.286 100 Y C -0.347 175.663 175.900 0.183 0.000 1.145 100 Y CA 1.368 59.577 58.100 0.181 0.000 1.148 100 Y CB -0.006 38.533 38.460 0.133 0.000 0.981 100 Y HN 0.404 nan 8.280 nan 0.000 0.507 101 L N -0.017 121.226 121.223 0.034 0.000 2.334 101 L HA 0.707 5.047 4.340 -0.000 0.000 0.273 101 L C 0.131 176.992 176.870 -0.014 0.000 1.013 101 L CA -0.505 54.248 54.840 -0.145 0.000 0.816 101 L CB 1.989 43.871 42.059 -0.295 0.000 1.278 101 L HN 0.156 nan 8.230 nan 0.000 0.431 102 G N 1.157 109.899 108.800 -0.096 0.000 2.704 102 G HA2 0.680 4.640 3.960 -0.000 0.000 0.293 102 G HA3 0.680 4.640 3.960 -0.000 0.000 0.293 102 G C -2.053 172.658 174.900 -0.315 0.000 1.421 102 G CA -0.583 44.386 45.100 -0.218 0.000 0.870 102 G HN 0.522 nan 8.290 nan 0.000 0.492 103 R N 0.187 120.397 120.500 -0.483 0.000 2.515 103 R HA 0.690 5.030 4.340 -0.000 0.000 0.278 103 R C -1.326 174.687 176.300 -0.477 0.000 1.107 103 R CA -0.434 55.319 56.100 -0.578 0.000 0.945 103 R CB 1.873 31.743 30.300 -0.717 0.000 1.219 103 R HN 0.709 nan 8.270 nan 0.000 0.434 104 T N 0.821 115.162 114.554 -0.356 0.000 2.792 104 T HA 0.665 5.015 4.350 -0.000 0.000 0.303 104 T C -0.494 173.931 174.700 -0.457 0.000 1.310 104 T CA -0.800 61.066 62.100 -0.390 0.000 1.007 104 T CB 1.896 70.537 68.868 -0.379 0.000 1.335 104 T HN 0.648 nan 8.240 nan 0.000 0.504 105 G N -0.549 107.889 108.800 -0.603 0.000 2.714 105 G HA2 0.768 4.728 3.960 -0.000 0.000 0.292 105 G HA3 0.768 4.728 3.960 -0.000 0.000 0.292 105 G C -2.168 172.257 174.900 -0.791 0.000 1.308 105 G CA -0.833 43.933 45.100 -0.557 0.000 0.964 105 G HN 0.587 nan 8.290 nan 0.000 0.484 106 Y N -1.725 118.450 120.300 -0.208 0.000 2.615 106 Y HA 0.615 5.165 4.550 -0.000 0.000 0.341 106 Y C -0.021 175.731 175.900 -0.246 0.000 1.089 106 Y CA -0.899 57.068 58.100 -0.222 0.000 1.049 106 Y CB 2.437 40.793 38.460 -0.173 0.000 1.296 106 Y HN 0.410 nan 8.280 nan 0.000 0.470 107 T N 3.037 117.576 114.554 -0.024 0.000 2.977 107 T HA 0.511 4.861 4.350 -0.000 0.000 0.346 107 T C -0.622 174.140 174.700 0.103 0.000 1.140 107 T CA -0.373 61.711 62.100 -0.027 0.000 1.040 107 T CB -0.317 68.523 68.868 -0.047 0.000 1.046 107 T HN 0.326 nan 8.240 nan 0.000 0.494 108 I N 3.630 124.232 120.570 0.053 0.000 2.312 108 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 108 I C 0.528 176.685 176.117 0.067 0.000 1.031 108 I CA -0.558 60.752 61.300 0.016 0.000 1.293 108 I CB 0.529 38.480 38.000 -0.082 0.000 1.403 108 I HN 0.538 nan 8.210 nan 0.000 0.484 109 H N 6.984 126.025 119.070 -0.048 0.000 2.718 109 H HA 0.399 4.955 4.556 -0.000 0.000 0.295 109 H C -1.314 173.923 175.328 -0.152 0.000 1.051 109 H CA -0.655 55.334 56.048 -0.098 0.000 1.260 109 H CB 1.333 31.002 29.762 -0.155 0.000 1.403 109 H HN 0.294 nan 8.280 nan 0.000 0.488 110 V N 6.251 125.933 119.914 -0.386 0.000 2.432 110 V HA 0.136 4.256 4.120 -0.000 0.000 0.275 110 V C -0.194 175.622 176.094 -0.465 0.000 1.043 110 V CA -0.370 61.705 62.300 -0.375 0.000 0.925 110 V CB 1.417 33.079 31.823 -0.268 0.000 0.985 110 V HN 0.761 nan 8.190 nan 0.000 0.466 111 Q N 3.529 123.105 119.800 -0.374 0.000 2.333 111 Q HA 0.687 5.027 4.340 -0.000 0.000 0.267 111 Q C -0.822 175.088 176.000 -0.149 0.000 1.012 111 Q CA -0.381 55.250 55.803 -0.288 0.000 0.824 111 Q CB 2.351 30.952 28.738 -0.228 0.000 1.290 111 Q HN 0.741 nan 8.270 nan 0.000 0.449 112 C N 4.133 123.385 119.300 -0.080 0.000 2.833 112 C HA 0.415 4.875 4.460 -0.000 0.000 0.383 112 C C -1.683 173.332 174.990 0.042 0.000 1.058 112 C CA -0.613 58.410 59.018 0.008 0.000 1.259 112 C CB 0.260 28.040 27.740 0.066 0.000 1.726 112 C HN 1.020 nan 8.230 nan 0.000 0.484 113 N N 4.641 123.355 118.700 0.023 0.000 2.342 113 N HA 0.768 5.508 4.740 -0.000 0.000 0.293 113 N C -0.368 175.121 175.510 -0.036 0.000 1.026 113 N CA -0.279 52.776 53.050 0.009 0.000 0.857 113 N CB 2.376 40.861 38.487 -0.004 0.000 1.256 113 N HN 0.783 nan 8.380 nan 0.000 0.484 114 A N 1.627 124.408 122.820 -0.064 0.000 3.458 114 A HA 0.799 5.119 4.320 -0.000 0.000 0.205 114 A C -0.115 177.374 177.584 -0.157 0.000 1.060 114 A CA -0.221 51.666 52.037 -0.249 0.000 0.829 114 A CB 0.462 19.329 19.000 -0.220 0.000 1.419 114 A HN 0.847 nan 8.150 nan 0.000 0.644 115 S N -1.677 113.958 115.700 -0.108 0.000 2.874 115 S HA 0.474 4.944 4.470 -0.000 0.000 0.318 115 S C 0.094 174.806 174.600 0.188 0.000 1.109 115 S CA -0.562 57.710 58.200 0.121 0.000 0.878 115 S CB 0.823 64.172 63.200 0.248 0.000 1.307 115 S HN 0.420 nan 8.310 nan 0.000 0.592 116 K N -0.202 120.315 120.400 0.196 0.000 2.366 116 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 116 K C 0.533 177.035 176.600 -0.164 0.000 1.044 116 K CA 0.777 57.058 56.287 -0.011 0.000 0.973 116 K CB -0.486 31.939 32.500 -0.126 0.000 0.767 116 K HN 0.612 nan 8.250 nan 0.000 0.475 117 F N -0.331 119.699 119.950 0.132 0.000 2.695 117 F HA 0.145 4.672 4.527 -0.000 0.000 0.303 117 F C 0.539 176.364 175.800 0.041 0.000 1.091 117 F CA -0.361 57.682 58.000 0.072 0.000 1.300 117 F CB -0.052 38.968 39.000 0.034 0.000 1.071 117 F HN -0.056 nan 8.300 nan 0.000 0.578 118 H N 0.284 119.452 119.070 0.164 0.000 2.502 118 H HA 0.566 5.122 4.556 -0.000 0.000 0.338 118 H C -0.265 175.095 175.328 0.054 0.000 1.155 118 H CA -0.614 55.508 56.048 0.125 0.000 1.237 118 H CB 0.991 30.807 29.762 0.089 0.000 1.534 118 H HN 0.113 nan 8.280 nan 0.000 0.523 119 Q N 0.662 120.547 119.800 0.142 0.000 2.456 119 Q HA 0.769 5.109 4.340 -0.000 0.000 0.284 119 Q C -0.854 175.173 176.000 0.044 0.000 1.061 119 Q CA -1.412 54.439 55.803 0.080 0.000 0.799 119 Q CB 3.331 32.093 28.738 0.040 0.000 1.445 119 Q HN 0.867 nan 8.270 nan 0.000 0.411 120 G N -0.627 108.258 108.800 0.142 0.000 2.336 120 G HA2 0.383 4.343 3.960 -0.000 0.000 0.300 120 G HA3 0.383 4.343 3.960 -0.000 0.000 0.300 120 G C -1.972 173.220 174.900 0.487 0.000 1.375 120 G CA -0.191 45.090 45.100 0.301 0.000 0.885 120 G HN 0.968 nan 8.290 nan 0.000 0.599 121 C N 0.626 120.305 119.300 0.631 0.000 2.924 121 C HA 0.666 5.126 4.460 -0.000 0.000 0.400 121 C C -0.699 174.572 174.990 0.469 0.000 1.032 121 C CA -0.654 58.643 59.018 0.465 0.000 1.236 121 C CB -0.365 27.546 27.740 0.284 0.000 1.660 121 C HN 0.808 nan 8.230 nan 0.000 0.510 122 L N 4.926 126.348 121.223 0.331 0.000 2.331 122 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 122 L C -0.316 176.720 176.870 0.275 0.000 1.022 122 L CA -0.790 54.171 54.840 0.202 0.000 0.812 122 L CB 1.513 43.510 42.059 -0.105 0.000 1.257 122 L HN 0.536 nan 8.230 nan 0.000 0.435 123 L N 3.072 124.371 121.223 0.126 0.000 2.272 123 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 123 L C -0.692 176.077 176.870 -0.167 0.000 1.032 123 L CA -0.091 54.508 54.840 -0.401 0.000 0.810 123 L CB 1.533 43.297 42.059 -0.492 0.000 1.205 123 L HN 0.273 nan 8.230 nan 0.000 0.422 124 V N 6.698 126.480 119.914 -0.222 0.000 2.293 124 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 124 V C -0.044 176.006 176.094 -0.073 0.000 1.021 124 V CA -0.456 61.790 62.300 -0.090 0.000 0.815 124 V CB 1.119 32.883 31.823 -0.098 0.000 1.025 124 V HN 0.650 nan 8.190 nan 0.000 0.448 125 V N 1.694 121.604 119.914 -0.007 0.000 3.096 125 V HA 0.623 4.743 4.120 -0.000 0.000 0.319 125 V C -0.160 175.952 176.094 0.030 0.000 1.103 125 V CA -0.832 61.486 62.300 0.030 0.000 1.016 125 V CB 2.004 33.861 31.823 0.056 0.000 1.090 125 V HN 0.701 nan 8.190 nan 0.000 0.449 126 C N 1.825 121.139 119.300 0.023 0.000 2.534 126 C HA 0.580 5.040 4.460 -0.000 0.000 0.309 126 C C -0.125 174.806 174.990 -0.097 0.000 1.072 126 C CA -0.309 58.696 59.018 -0.022 0.000 1.441 126 C CB 0.131 27.860 27.740 -0.018 0.000 1.906 126 C HN 0.719 nan 8.230 nan 0.000 0.429 127 V N 8.175 127.947 119.914 -0.235 0.000 2.356 127 V HA 0.253 4.373 4.120 -0.000 0.000 0.258 127 V C -1.795 174.036 176.094 -0.438 0.000 1.065 127 V CA -1.063 60.849 62.300 -0.646 0.000 0.935 127 V CB 0.685 32.142 31.823 -0.611 0.000 1.061 127 V HN 0.670 nan 8.190 nan 0.000 0.484 128 P HA 0.135 nan 4.420 nan 0.000 0.271 128 P C 0.057 177.264 177.300 -0.155 0.000 1.226 128 P CA 0.206 63.221 63.100 -0.142 0.000 0.765 128 P CB 0.554 32.260 31.700 0.009 0.000 0.835 129 E N 1.600 121.745 120.200 -0.092 0.000 2.252 129 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 129 E C -0.253 176.299 176.600 -0.079 0.000 1.352 129 E CA 0.354 56.737 56.400 -0.029 0.000 0.682 129 E CB -1.448 28.271 29.700 0.031 0.000 1.142 129 E HN 0.566 nan 8.360 nan 0.000 0.367 130 A N 3.033 125.782 122.820 -0.119 0.000 3.048 130 A HA 0.085 4.405 4.320 -0.000 0.000 0.264 130 A C 0.410 177.926 177.584 -0.115 0.000 1.796 130 A CA 0.103 52.050 52.037 -0.150 0.000 1.445 130 A CB -0.043 18.843 19.000 -0.189 0.000 1.074 130 A HN 0.395 nan 8.150 nan 0.000 0.621 131 E N 2.135 122.294 120.200 -0.069 0.000 2.292 131 E HA 0.227 4.577 4.350 -0.000 0.000 0.265 131 E C -0.143 176.408 176.600 -0.081 0.000 1.093 131 E CA 0.129 56.498 56.400 -0.052 0.000 0.922 131 E CB 0.246 29.932 29.700 -0.023 0.000 1.001 131 E HN 0.640 nan 8.360 nan 0.000 0.444 132 M N 2.556 122.090 119.600 -0.109 0.000 2.409 132 M HA 0.375 4.855 4.480 -0.000 0.000 0.329 132 M C 0.623 176.871 176.300 -0.087 0.000 1.180 132 M CA -0.673 54.544 55.300 -0.138 0.000 1.053 132 M CB 1.591 34.042 32.600 -0.247 0.000 1.586 132 M HN 0.453 nan 8.290 nan 0.000 0.461 133 G N 0.056 108.806 108.800 -0.083 0.000 2.502 133 G HA2 0.464 4.424 3.960 -0.000 0.000 0.305 133 G HA3 0.464 4.424 3.960 -0.000 0.000 0.305 133 G C -1.365 173.510 174.900 -0.042 0.000 1.190 133 G CA -0.444 44.624 45.100 -0.053 0.000 0.933 133 G HN 0.818 nan 8.290 nan 0.000 0.503 134 C N -0.033 119.252 119.300 -0.025 0.000 2.365 134 C HA 0.647 5.107 4.460 -0.000 0.000 0.349 134 C C 1.927 176.910 174.990 -0.012 0.000 1.191 134 C CA 0.216 59.226 59.018 -0.013 0.000 2.114 134 C CB 0.963 28.700 27.740 -0.005 0.000 2.367 134 C HN 0.959 nan 8.230 nan 0.000 0.530 135 A N 2.237 125.054 122.820 -0.004 0.000 1.873 135 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 135 A C 1.443 179.025 177.584 -0.003 0.000 1.186 135 A CA 2.017 54.052 52.037 -0.004 0.000 0.616 135 A CB -0.940 18.063 19.000 0.004 0.000 0.823 135 A HN 0.894 nan 8.150 nan 0.000 0.442 136 T N 0.316 114.870 114.554 -0.000 0.000 2.723 136 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 136 T C 1.022 175.721 174.700 -0.002 0.000 0.925 136 T CA -0.426 61.674 62.100 0.000 0.000 1.030 136 T CB -0.120 68.750 68.868 0.003 0.000 0.905 136 T HN 0.267 nan 8.240 nan 0.000 0.502 137 L N 4.308 125.529 121.223 -0.003 0.000 2.263 137 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 137 L C 2.330 179.198 176.870 -0.003 0.000 1.111 137 L CA 0.991 55.829 54.840 -0.004 0.000 0.773 137 L CB -0.384 41.673 42.059 -0.004 0.000 0.906 137 L HN 0.644 nan 8.230 nan 0.000 0.439 138 N N -0.660 118.039 118.700 -0.001 0.000 2.333 138 N HA -0.000 4.740 4.740 -0.000 0.000 0.178 138 N C 0.642 176.153 175.510 0.001 0.000 1.018 138 N CA 0.473 53.523 53.050 0.000 0.000 0.882 138 N CB -0.031 38.456 38.487 0.001 0.000 0.984 138 N HN 0.387 nan 8.380 nan 0.000 0.434 139 N N 0.710 119.411 118.700 0.001 0.000 2.447 139 N HA 0.199 4.939 4.740 -0.000 0.000 0.271 139 N C 0.071 175.583 175.510 0.002 0.000 1.226 139 N CA 0.082 53.134 53.050 0.003 0.000 0.980 139 N CB 0.878 39.368 38.487 0.005 0.000 1.206 139 N HN 0.056 nan 8.380 nan 0.000 0.558 140 T N -1.992 112.565 114.554 0.005 0.000 2.856 140 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 140 T C -2.735 171.972 174.700 0.011 0.000 1.008 140 T CA -1.854 60.249 62.100 0.005 0.000 0.997 140 T CB 1.863 70.736 68.868 0.008 0.000 0.992 140 T HN 0.246 nan 8.240 nan 0.000 0.454 141 P HA 0.087 nan 4.420 nan 0.000 0.267 141 P C 0.127 177.446 177.300 0.032 0.000 1.201 141 P CA -0.174 62.939 63.100 0.022 0.000 0.775 141 P CB 0.406 32.119 31.700 0.022 0.000 0.854 142 S N 0.205 115.927 115.700 0.037 0.000 2.617 142 S HA 0.123 4.593 4.470 -0.000 0.000 0.269 142 S C 1.587 176.220 174.600 0.055 0.000 1.292 142 S CA -0.065 58.160 58.200 0.040 0.000 1.010 142 S CB 0.214 63.434 63.200 0.034 0.000 0.944 142 S HN 0.552 nan 8.310 nan 0.000 0.536 143 S N 1.077 116.812 115.700 0.059 0.000 2.419 143 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 143 S C 1.671 176.314 174.600 0.073 0.000 1.019 143 S CA 0.632 58.877 58.200 0.075 0.000 0.982 143 S CB -0.912 62.338 63.200 0.083 0.000 0.789 143 S HN 1.073 nan 8.310 nan 0.000 0.490 144 A N 0.497 123.350 122.820 0.056 0.000 2.208 144 A HA 0.281 4.601 4.320 -0.000 0.000 0.209 144 A C 1.969 179.574 177.584 0.034 0.000 1.161 144 A CA 0.911 52.972 52.037 0.040 0.000 0.782 144 A CB -0.307 18.710 19.000 0.029 0.000 0.816 144 A HN 0.463 nan 8.150 nan 0.000 0.477 145 E N -0.615 119.619 120.200 0.057 0.000 2.340 145 E HA 0.193 4.543 4.350 -0.000 0.000 0.198 145 E C 1.588 178.285 176.600 0.162 0.000 0.961 145 E CA 0.441 56.886 56.400 0.075 0.000 0.905 145 E CB -0.088 29.653 29.700 0.068 0.000 0.884 145 E HN 0.527 nan 8.360 nan 0.000 0.491 146 L N -0.186 121.139 121.223 0.170 0.000 2.221 146 L HA 0.223 4.562 4.340 -0.000 0.000 0.202 146 L C 0.520 177.578 176.870 0.313 0.000 1.074 146 L CA 0.261 55.265 54.840 0.272 0.000 0.795 146 L CB 0.012 42.159 42.059 0.147 0.000 0.960 146 L HN -0.006 nan 8.230 nan 0.000 0.458 147 L N -0.384 120.932 121.223 0.156 0.000 2.343 147 L HA 0.655 4.995 4.340 -0.000 0.000 0.275 147 L C 0.050 176.918 176.870 -0.002 0.000 1.056 147 L CA -0.519 54.382 54.840 0.102 0.000 0.804 147 L CB 1.148 43.265 42.059 0.097 0.000 1.203 147 L HN -0.061 nan 8.230 nan 0.000 0.440 148 G N 0.610 109.383 108.800 -0.045 0.000 2.738 148 G HA2 0.473 4.433 3.960 -0.000 0.000 0.281 148 G HA3 0.473 4.433 3.960 -0.000 0.000 0.281 148 G C -0.260 174.625 174.900 -0.025 0.000 1.527 148 G CA -0.475 44.563 45.100 -0.103 0.000 1.132 148 G HN 0.788 nan 8.290 nan 0.000 0.569 149 G N 2.133 110.942 108.800 0.016 0.000 2.335 149 G HA2 0.437 4.397 3.960 -0.000 0.000 0.268 149 G HA3 0.437 4.397 3.960 -0.000 0.000 0.268 149 G C 0.859 175.795 174.900 0.060 0.000 1.228 149 G CA 0.674 45.803 45.100 0.048 0.000 0.968 149 G HN 1.529 nan 8.290 nan 0.000 0.459 150 D N 0.199 120.664 120.400 0.108 0.000 2.889 150 D HA -0.245 4.395 4.640 -0.000 0.000 0.201 150 D C 0.558 176.965 176.300 0.178 0.000 1.093 150 D CA 1.978 56.062 54.000 0.140 0.000 1.006 150 D CB -1.705 39.136 40.800 0.069 0.000 1.104 150 D HN 0.489 nan 8.370 nan 0.000 0.397 151 T N 0.487 115.091 114.554 0.084 0.000 2.743 151 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 151 T C 0.456 175.033 174.700 -0.205 0.000 0.972 151 T CA -0.131 61.967 62.100 -0.003 0.000 0.967 151 T CB 1.371 70.215 68.868 -0.040 0.000 0.926 151 T HN 0.590 nan 8.240 nan 0.000 0.459 152 A N 4.538 127.160 122.820 -0.329 0.000 2.565 152 A HA 0.214 4.534 4.320 -0.000 0.000 0.237 152 A C 0.643 177.752 177.584 -0.792 0.000 1.053 152 A CA 0.261 51.682 52.037 -1.027 0.000 0.755 152 A CB 0.170 18.596 19.000 -0.957 0.000 0.980 152 A HN 0.609 nan 8.150 nan 0.000 0.506 153 K N 1.691 121.406 120.400 -1.143 0.000 2.130 153 K HA 0.307 4.627 4.320 -0.000 0.000 0.268 153 K C -0.060 175.786 176.600 -1.258 0.000 0.983 153 K CA -0.188 55.349 56.287 -1.249 0.000 0.893 153 K CB 1.352 32.720 32.500 -1.886 0.000 1.066 153 K HN 0.926 nan 8.250 nan 0.000 0.450 154 E N 2.056 121.719 120.200 -0.894 0.000 2.227 154 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 154 E C -0.639 175.717 176.600 -0.405 0.000 0.907 154 E CA -0.784 55.243 56.400 -0.620 0.000 0.786 154 E CB 0.910 30.373 29.700 -0.396 0.000 1.191 154 E HN 0.118 nan 8.360 nan 0.000 0.411 155 F N 1.022 120.909 119.950 -0.106 0.000 2.426 155 F HA 0.396 4.923 4.527 -0.000 0.000 0.309 155 F C 0.747 176.513 175.800 -0.055 0.000 1.246 155 F CA -0.018 58.012 58.000 0.050 0.000 1.229 155 F CB 0.743 39.740 39.000 -0.005 0.000 1.255 155 F HN 0.617 nan 8.300 nan 0.000 0.558 156 A N 0.761 123.716 122.820 0.225 0.000 2.340 156 A HA 0.360 4.680 4.320 -0.000 0.000 0.331 156 A C 0.411 178.033 177.584 0.064 0.000 1.140 156 A CA -0.471 51.621 52.037 0.091 0.000 0.801 156 A CB 0.822 19.866 19.000 0.075 0.000 1.234 156 A HN 0.789 nan 8.150 nan 0.000 0.469 157 D N 0.354 120.777 120.400 0.039 0.000 2.144 157 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 157 D C 0.711 177.057 176.300 0.077 0.000 0.978 157 D CA 1.715 55.739 54.000 0.040 0.000 0.833 157 D CB 0.201 41.015 40.800 0.023 0.000 0.961 157 D HN 0.603 nan 8.370 nan 0.000 0.470 158 K N -0.859 119.584 120.400 0.071 0.000 2.509 158 K HA 0.433 4.752 4.320 -0.000 0.000 0.266 158 K C -2.932 173.704 176.600 0.061 0.000 0.987 158 K CA -1.871 54.471 56.287 0.092 0.000 0.868 158 K CB 1.860 34.397 32.500 0.063 0.000 1.421 158 K HN -0.352 nan 8.250 nan 0.000 0.444 159 P HA -0.084 nan 4.420 nan 0.000 0.261 159 P C -0.805 176.506 177.300 0.019 0.000 1.173 159 P CA -0.162 62.951 63.100 0.023 0.000 0.760 159 P CB 0.446 32.169 31.700 0.038 0.000 0.783 160 V N 3.438 123.357 119.914 0.009 0.000 2.583 160 V HA 0.306 4.426 4.120 -0.000 0.000 0.287 160 V C 0.781 176.881 176.094 0.010 0.000 1.051 160 V CA -0.463 61.845 62.300 0.014 0.000 1.010 160 V CB 0.804 32.637 31.823 0.017 0.000 0.988 160 V HN 0.653 nan 8.190 nan 0.000 0.478 161 A N 4.088 126.915 122.820 0.012 0.000 2.492 161 A HA 0.387 4.707 4.320 -0.000 0.000 0.254 161 A C 0.786 178.375 177.584 0.008 0.000 1.091 161 A CA -0.159 51.884 52.037 0.010 0.000 0.768 161 A CB 0.006 19.012 19.000 0.011 0.000 1.028 161 A HN 1.041 nan 8.150 nan 0.000 0.498 162 S N 2.956 118.659 115.700 0.006 0.000 3.869 162 S HA 0.431 4.901 4.470 -0.000 0.000 0.241 162 S C 0.908 175.512 174.600 0.005 0.000 1.363 162 S CA -0.277 57.926 58.200 0.005 0.000 0.894 162 S CB 0.271 63.472 63.200 0.003 0.000 1.519 162 S HN 1.003 nan 8.310 nan 0.000 0.470 163 G N 1.943 110.747 108.800 0.006 0.000 3.311 163 G HA2 0.336 4.296 3.960 -0.000 0.000 0.169 163 G HA3 0.336 4.296 3.960 -0.000 0.000 0.169 163 G C 0.275 175.178 174.900 0.005 0.000 1.852 163 G CA -0.162 44.941 45.100 0.006 0.000 1.010 163 G HN 0.786 nan 8.290 nan 0.000 0.530 164 S N 0.989 116.692 115.700 0.005 0.000 2.499 164 S HA 0.293 4.763 4.470 -0.000 0.000 0.238 164 S C -0.123 174.481 174.600 0.006 0.000 1.205 164 S CA -0.862 57.341 58.200 0.005 0.000 1.203 164 S CB -0.175 63.028 63.200 0.004 0.000 0.954 164 S HN 0.643 nan 8.310 nan 0.000 0.484 165 N N 1.334 120.038 118.700 0.007 0.000 2.593 165 N HA 0.473 5.213 4.740 -0.000 0.000 0.304 165 N C -0.318 175.198 175.510 0.010 0.000 1.296 165 N CA -1.021 52.035 53.050 0.009 0.000 0.950 165 N CB 0.311 38.804 38.487 0.010 0.000 1.127 165 N HN 0.166 nan 8.380 nan 0.000 0.587 166 K N -0.517 119.891 120.400 0.013 0.000 3.209 166 K HA 0.332 4.652 4.320 -0.000 0.000 0.202 166 K C -0.818 175.795 176.600 0.022 0.000 1.109 166 K CA -0.183 56.113 56.287 0.016 0.000 0.968 166 K CB 0.144 32.655 32.500 0.018 0.000 0.732 166 K HN 0.360 nan 8.250 nan 0.000 0.450 167 L N 1.367 122.602 121.223 0.021 0.000 2.350 167 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 167 L C 0.550 177.438 176.870 0.029 0.000 1.099 167 L CA -1.043 53.815 54.840 0.029 0.000 0.808 167 L CB 1.124 43.198 42.059 0.025 0.000 1.149 167 L HN -0.171 nan 8.230 nan 0.000 0.442 168 V N 1.753 121.697 119.914 0.050 0.000 2.715 168 V HA -0.022 4.098 4.120 -0.000 0.000 0.299 168 V C 0.389 176.496 176.094 0.023 0.000 1.054 168 V CA -0.313 62.004 62.300 0.028 0.000 1.077 168 V CB 1.249 33.105 31.823 0.056 0.000 0.972 168 V HN 0.731 nan 8.190 nan 0.000 0.484 169 Q N 3.350 123.142 119.800 -0.014 0.000 2.678 169 Q HA 0.185 4.525 4.340 -0.000 0.000 0.222 169 Q C 0.918 176.913 176.000 -0.009 0.000 1.281 169 Q CA 0.451 56.243 55.803 -0.019 0.000 0.994 169 Q CB -0.013 28.699 28.738 -0.045 0.000 1.452 169 Q HN 0.523 nan 8.270 nan 0.000 0.570 170 R N 1.242 121.777 120.500 0.059 0.000 2.328 170 R HA 0.023 4.363 4.340 -0.000 0.000 0.207 170 R C 0.189 176.591 176.300 0.170 0.000 1.056 170 R CA 0.463 56.671 56.100 0.181 0.000 1.016 170 R CB -0.190 30.251 30.300 0.235 0.000 0.872 170 R HN 0.399 nan 8.270 nan 0.000 0.471 171 V N 1.376 121.275 119.914 -0.026 0.000 2.555 171 V HA -0.129 3.991 4.120 -0.000 0.000 0.299 171 V C 1.979 177.915 176.094 -0.263 0.000 1.012 171 V CA -0.031 62.170 62.300 -0.165 0.000 1.180 171 V CB -0.115 31.450 31.823 -0.430 0.000 0.887 171 V HN 0.015 nan 8.190 nan 0.000 0.476 172 V N 2.966 122.761 119.914 -0.199 0.000 2.282 172 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 172 V C 2.095 177.971 176.094 -0.362 0.000 1.057 172 V CA 2.508 64.550 62.300 -0.430 0.000 1.032 172 V CB -1.887 29.726 31.823 -0.350 0.000 0.645 172 V HN 1.006 nan 8.190 nan 0.000 0.447 173 Y N 1.448 121.609 120.300 -0.231 0.000 2.651 173 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 173 Y C 1.785 177.607 175.900 -0.130 0.000 1.151 173 Y CA 1.190 59.180 58.100 -0.183 0.000 1.362 173 Y CB -1.059 37.322 38.460 -0.132 0.000 0.973 173 Y HN 0.290 nan 8.280 nan 0.000 0.561 174 N N 0.181 118.652 118.700 -0.381 0.000 2.171 174 N HA 0.232 4.972 4.740 -0.000 0.000 0.212 174 N C 1.057 176.453 175.510 -0.190 0.000 1.184 174 N CA 0.741 53.643 53.050 -0.248 0.000 0.888 174 N CB 0.825 39.126 38.487 -0.309 0.000 1.038 174 N HN 0.375 nan 8.380 nan 0.000 0.517 175 A N 0.411 123.069 122.820 -0.270 0.000 2.829 175 A HA -0.183 4.137 4.320 -0.000 0.000 0.267 175 A C 1.422 178.968 177.584 -0.064 0.000 1.370 175 A CA 1.749 53.620 52.037 -0.276 0.000 0.900 175 A CB -2.062 16.843 19.000 -0.159 0.000 1.044 175 A HN 0.776 nan 8.150 nan 0.000 0.691 176 G N -3.158 105.597 108.800 -0.075 0.000 2.155 176 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 176 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 176 G C 0.453 175.286 174.900 -0.112 0.000 0.983 176 G CA 1.167 46.218 45.100 -0.081 0.000 0.676 176 G HN 1.353 nan 8.290 nan 0.000 0.528 177 M N -0.693 118.854 119.600 -0.089 0.000 2.289 177 M HA 0.394 4.874 4.480 -0.000 0.000 0.335 177 M C 1.629 177.903 176.300 -0.044 0.000 0.961 177 M CA 0.552 55.814 55.300 -0.064 0.000 1.018 177 M CB 1.155 33.730 32.600 -0.042 0.000 1.678 177 M HN 1.117 nan 8.290 nan 0.000 0.589 178 G N 2.044 110.808 108.800 -0.061 0.000 2.160 178 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 178 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 178 G C -0.001 174.886 174.900 -0.022 0.000 1.008 178 G CA 0.369 45.441 45.100 -0.046 0.000 0.724 178 G HN 0.500 nan 8.290 nan 0.000 0.514 179 V N -2.886 117.018 119.914 -0.016 0.000 3.284 179 V HA 1.015 5.135 4.120 -0.000 0.000 0.309 179 V C 0.924 177.026 176.094 0.014 0.000 1.190 179 V CA -0.533 61.774 62.300 0.011 0.000 1.038 179 V CB 1.501 33.347 31.823 0.039 0.000 1.198 179 V HN 1.252 nan 8.190 nan 0.000 0.465 180 G N -0.777 108.043 108.800 0.034 0.000 2.327 180 G HA2 0.438 4.398 3.960 -0.000 0.000 0.302 180 G HA3 0.438 4.398 3.960 -0.000 0.000 0.302 180 G C 0.443 175.383 174.900 0.066 0.000 1.113 180 G CA 0.173 45.305 45.100 0.054 0.000 0.921 180 G HN 1.108 nan 8.290 nan 0.000 0.425 181 V N 3.337 123.288 119.914 0.062 0.000 2.688 181 V HA -0.091 4.029 4.120 -0.000 0.000 0.256 181 V C 2.348 178.601 176.094 0.264 0.000 1.084 181 V CA 2.708 65.058 62.300 0.083 0.000 1.103 181 V CB -0.377 31.415 31.823 -0.051 0.000 0.688 181 V HN 0.736 nan 8.190 nan 0.000 0.480 182 G N -0.530 108.427 108.800 0.263 0.000 2.744 182 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.211 182 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.211 182 G C 1.060 176.044 174.900 0.140 0.000 1.143 182 G CA 0.404 45.702 45.100 0.330 0.000 0.788 182 G HN 0.579 nan 8.290 nan 0.000 0.534 183 N N 0.216 118.959 118.700 0.072 0.000 2.230 183 N HA 0.160 4.900 4.740 -0.000 0.000 0.202 183 N C 1.747 177.195 175.510 -0.103 0.000 1.119 183 N CA -0.146 52.890 53.050 -0.024 0.000 0.851 183 N CB 0.410 38.880 38.487 -0.029 0.000 0.990 183 N HN 0.240 nan 8.380 nan 0.000 0.497 184 L N 0.892 122.097 121.223 -0.029 0.000 2.549 184 L HA -0.081 4.259 4.340 -0.000 0.000 0.230 184 L C 1.826 178.560 176.870 -0.227 0.000 1.162 184 L CA 0.976 55.814 54.840 -0.003 0.000 0.834 184 L CB -0.780 41.348 42.059 0.115 0.000 0.947 184 L HN 0.230 nan 8.230 nan 0.000 0.452 185 T N -2.777 111.557 114.554 -0.366 0.000 3.077 185 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 185 T C 1.563 175.985 174.700 -0.464 0.000 1.146 185 T CA 0.605 62.293 62.100 -0.687 0.000 1.091 185 T CB -0.480 68.152 68.868 -0.393 0.000 0.892 185 T HN 0.438 nan 8.240 nan 0.000 0.533 186 I N -1.743 118.583 120.570 -0.407 0.000 2.500 186 I HA 0.215 4.385 4.170 -0.000 0.000 0.252 186 I C 0.350 176.321 176.117 -0.243 0.000 1.142 186 I CA -0.061 61.039 61.300 -0.333 0.000 1.451 186 I CB -0.660 37.065 38.000 -0.457 0.000 1.093 186 I HN 0.056 nan 8.210 nan 0.000 0.430 187 F N 3.721 123.644 119.950 -0.045 0.000 2.484 187 F HA 0.287 4.814 4.527 -0.000 0.000 0.360 187 F C -1.823 173.931 175.800 -0.076 0.000 1.101 187 F CA -3.311 54.666 58.000 -0.039 0.000 1.251 187 F CB -0.761 38.228 39.000 -0.018 0.000 1.132 187 F HN -0.195 nan 8.300 nan 0.000 0.570 188 P HA -0.049 nan 4.420 nan 0.000 0.259 188 P C -0.608 176.746 177.300 0.090 0.000 1.163 188 P CA 0.956 64.026 63.100 -0.051 0.000 0.760 188 P CB 0.179 31.745 31.700 -0.223 0.000 0.762 189 H N 1.074 120.062 119.070 -0.136 0.000 2.918 189 H HA 0.570 5.126 4.556 -0.000 0.000 0.303 189 H C -1.271 173.938 175.328 -0.197 0.000 1.380 189 H CA -0.834 55.101 56.048 -0.188 0.000 1.134 189 H CB 1.329 30.922 29.762 -0.281 0.000 1.842 189 H HN 0.416 nan 8.280 nan 0.000 0.533 190 Q N -0.625 118.941 119.800 -0.390 0.000 2.685 190 Q HA 0.318 4.658 4.340 -0.000 0.000 0.301 190 Q C -1.662 174.138 176.000 -0.334 0.000 0.924 190 Q CA -0.737 54.865 55.803 -0.334 0.000 0.755 190 Q CB 3.047 31.697 28.738 -0.148 0.000 1.470 190 Q HN 0.585 nan 8.270 nan 0.000 0.434 191 W N 0.942 122.221 121.300 -0.035 0.000 2.761 191 W HA 0.605 5.264 4.660 -0.000 0.000 0.340 191 W C -0.400 176.124 176.519 0.007 0.000 1.072 191 W CA -0.340 57.008 57.345 0.004 0.000 1.215 191 W CB 1.129 30.590 29.460 0.002 0.000 1.420 191 W HN 0.368 nan 8.180 nan 0.000 0.519 192 I N 3.699 124.432 120.570 0.273 0.000 2.620 192 I HA 0.066 4.236 4.170 -0.000 0.000 0.280 192 I C 0.000 176.267 176.117 0.250 0.000 1.143 192 I CA -0.626 60.785 61.300 0.185 0.000 1.163 192 I CB -0.151 37.906 38.000 0.095 0.000 1.461 192 I HN 0.315 nan 8.210 nan 0.000 0.530 193 N N 4.650 123.487 118.700 0.228 0.000 2.405 193 N HA 0.138 4.878 4.740 -0.000 0.000 0.260 193 N C 0.942 176.560 175.510 0.180 0.000 1.152 193 N CA 0.137 53.305 53.050 0.196 0.000 0.948 193 N CB 1.025 39.574 38.487 0.104 0.000 1.111 193 N HN 0.505 nan 8.380 nan 0.000 0.485 194 L N 2.736 124.095 121.223 0.228 0.000 2.349 194 L HA -0.122 4.218 4.340 -0.000 0.000 0.220 194 L C 2.393 179.331 176.870 0.114 0.000 1.130 194 L CA 0.721 55.672 54.840 0.186 0.000 0.791 194 L CB -0.222 41.962 42.059 0.207 0.000 0.918 194 L HN 0.602 nan 8.230 nan 0.000 0.444 195 R N 0.189 120.746 120.500 0.093 0.000 2.073 195 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 195 R C 2.107 178.430 176.300 0.039 0.000 1.120 195 R CA 2.010 58.140 56.100 0.050 0.000 0.967 195 R CB 0.031 30.350 30.300 0.032 0.000 0.862 195 R HN 0.464 nan 8.270 nan 0.000 0.436 196 T N -2.998 111.586 114.554 0.050 0.000 2.964 196 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 196 T C 0.820 175.551 174.700 0.053 0.000 1.000 196 T CA -0.534 61.591 62.100 0.042 0.000 0.992 196 T CB 0.140 69.028 68.868 0.033 0.000 1.087 196 T HN -0.038 nan 8.240 nan 0.000 0.489 197 N N 1.463 120.206 118.700 0.072 0.000 2.491 197 N HA 0.454 5.194 4.740 -0.000 0.000 0.279 197 N C 0.302 175.852 175.510 0.066 0.000 1.236 197 N CA -0.414 52.680 53.050 0.073 0.000 0.982 197 N CB 1.664 40.207 38.487 0.093 0.000 1.194 197 N HN 0.267 nan 8.380 nan 0.000 0.582 198 N N -1.557 117.173 118.700 0.049 0.000 2.026 198 N HA -0.000 4.740 4.740 -0.000 0.000 0.239 198 N C -1.255 174.248 175.510 -0.011 0.000 1.283 198 N CA 0.181 53.249 53.050 0.031 0.000 0.816 198 N CB 0.434 38.940 38.487 0.031 0.000 1.263 198 N HN 0.531 nan 8.380 nan 0.000 0.470 199 S N -0.510 115.175 115.700 -0.026 0.000 2.611 199 S HA 0.815 5.285 4.470 -0.000 0.000 0.268 199 S C -1.586 172.964 174.600 -0.084 0.000 1.156 199 S CA -0.535 57.588 58.200 -0.129 0.000 0.817 199 S CB 1.590 64.643 63.200 -0.245 0.000 1.122 199 S HN 0.364 nan 8.310 nan 0.000 0.466 200 A N 0.793 123.524 122.820 -0.147 0.000 2.356 200 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 200 A C -0.546 177.011 177.584 -0.045 0.000 1.075 200 A CA -0.731 51.263 52.037 -0.073 0.000 0.746 200 A CB 1.489 20.438 19.000 -0.084 0.000 1.221 200 A HN 0.867 nan 8.150 nan 0.000 0.443 201 T N 2.545 117.122 114.554 0.037 0.000 2.812 201 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 201 T C -0.600 174.114 174.700 0.023 0.000 0.990 201 T CA 0.022 62.179 62.100 0.096 0.000 0.960 201 T CB 0.551 69.521 68.868 0.170 0.000 0.948 201 T HN 0.452 nan 8.240 nan 0.000 0.438 202 I N 2.678 123.247 120.570 -0.002 0.000 2.478 202 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 202 I C -0.547 175.529 176.117 -0.070 0.000 1.042 202 I CA -1.102 60.173 61.300 -0.043 0.000 1.067 202 I CB 2.148 40.114 38.000 -0.056 0.000 1.233 202 I HN 0.301 nan 8.210 nan 0.000 0.431 203 V N 6.789 126.625 119.914 -0.131 0.000 2.304 203 V HA 0.305 4.425 4.120 -0.000 0.000 0.262 203 V C 0.389 176.337 176.094 -0.244 0.000 1.061 203 V CA -0.311 61.817 62.300 -0.287 0.000 0.872 203 V CB 0.754 32.208 31.823 -0.616 0.000 1.077 203 V HN 0.608 nan 8.190 nan 0.000 0.480 204 M N 8.513 128.023 119.600 -0.150 0.000 2.146 204 M HA 0.401 4.881 4.480 -0.000 0.000 0.357 204 M C -2.279 173.950 176.300 -0.119 0.000 1.261 204 M CA -2.279 52.975 55.300 -0.076 0.000 1.106 204 M CB 1.540 34.167 32.600 0.046 0.000 1.612 204 M HN 0.296 nan 8.290 nan 0.000 0.470 205 P HA 0.124 nan 4.420 nan 0.000 0.280 205 P C -1.102 176.200 177.300 0.003 0.000 1.272 205 P CA -0.495 62.572 63.100 -0.054 0.000 0.819 205 P CB 0.650 32.360 31.700 0.017 0.000 1.122 206 Y N 1.469 121.701 120.300 -0.113 0.000 2.587 206 Y HA 0.206 4.756 4.550 -0.000 0.000 0.344 206 Y C 0.109 175.988 175.900 -0.036 0.000 1.061 206 Y CA 0.342 58.382 58.100 -0.099 0.000 1.370 206 Y CB -0.307 38.075 38.460 -0.129 0.000 1.163 206 Y HN 0.221 nan 8.280 nan 0.000 0.527 207 T N 4.211 118.491 114.554 -0.458 0.000 2.756 207 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 207 T C -0.683 173.652 174.700 -0.609 0.000 0.985 207 T CA -0.797 61.066 62.100 -0.395 0.000 0.955 207 T CB 0.731 69.517 68.868 -0.138 0.000 0.930 207 T HN 0.881 nan 8.240 nan 0.000 0.451 208 N N 0.910 119.300 118.700 -0.516 0.000 3.521 208 N HA 0.191 4.931 4.740 -0.000 0.000 0.228 208 N C 0.506 175.942 175.510 -0.125 0.000 1.328 208 N CA -0.307 52.550 53.050 -0.322 0.000 0.907 208 N CB 1.284 39.500 38.487 -0.451 0.000 1.487 208 N HN 0.578 nan 8.380 nan 0.000 0.503 209 S N -0.575 115.108 115.700 -0.029 0.000 2.593 209 S HA 0.171 4.641 4.470 -0.000 0.000 0.217 209 S C 0.468 175.089 174.600 0.036 0.000 0.966 209 S CA 0.112 58.311 58.200 -0.001 0.000 0.914 209 S CB -0.473 62.724 63.200 -0.005 0.000 0.776 209 S HN 0.421 nan 8.310 nan 0.000 0.523 210 V N -2.225 117.736 119.914 0.079 0.000 2.823 210 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 210 V C -1.933 174.271 176.094 0.184 0.000 1.072 210 V CA -2.296 60.065 62.300 0.101 0.000 0.937 210 V CB 1.600 33.475 31.823 0.087 0.000 1.013 210 V HN -0.110 nan 8.190 nan 0.000 0.430 211 P HA -0.077 nan 4.420 nan 0.000 0.218 211 P C 0.282 177.576 177.300 -0.010 0.000 1.148 211 P CA 1.462 64.619 63.100 0.095 0.000 0.822 211 P CB 0.331 32.044 31.700 0.021 0.000 0.784 212 M N -1.685 117.911 119.600 -0.005 0.000 2.520 212 M HA 0.349 4.829 4.480 -0.000 0.000 0.280 212 M C -1.384 174.914 176.300 -0.002 0.000 1.232 212 M CA -0.637 54.600 55.300 -0.105 0.000 0.892 212 M CB 3.154 35.648 32.600 -0.176 0.000 1.728 212 M HN -0.283 nan 8.290 nan 0.000 0.475 213 D N 0.517 120.927 120.400 0.017 0.000 2.579 213 D HA 0.286 4.926 4.640 -0.000 0.000 0.257 213 D C -1.560 174.753 176.300 0.020 0.000 1.176 213 D CA -0.363 53.675 54.000 0.063 0.000 0.914 213 D CB 2.261 43.205 40.800 0.240 0.000 1.431 213 D HN 0.680 nan 8.370 nan 0.000 0.454 214 N N 1.392 120.135 118.700 0.072 0.000 2.513 214 N HA 0.051 4.791 4.740 -0.000 0.000 0.268 214 N C 1.015 176.609 175.510 0.139 0.000 1.180 214 N CA -0.018 53.116 53.050 0.140 0.000 0.948 214 N CB 0.750 39.403 38.487 0.275 0.000 1.083 214 N HN 0.370 nan 8.380 nan 0.000 0.455 215 M N 2.782 122.428 119.600 0.077 0.000 2.595 215 M HA 0.026 4.506 4.480 -0.000 0.000 0.248 215 M C 0.407 176.584 176.300 -0.206 0.000 1.119 215 M CA 0.631 55.888 55.300 -0.072 0.000 1.079 215 M CB 0.032 32.529 32.600 -0.171 0.000 1.472 215 M HN 0.509 nan 8.290 nan 0.000 0.501 216 F N -0.087 119.904 119.950 0.068 0.000 2.453 216 F HA 0.169 4.696 4.527 -0.000 0.000 0.284 216 F C 2.547 178.394 175.800 0.078 0.000 1.065 216 F CA 0.578 58.587 58.000 0.015 0.000 1.411 216 F CB -0.231 38.739 39.000 -0.050 0.000 1.131 216 F HN -0.044 nan 8.300 nan 0.000 0.582 217 R N -0.696 119.995 120.500 0.319 0.000 2.148 217 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 217 R C 0.155 176.609 176.300 0.257 0.000 1.103 217 R CA 1.078 57.330 56.100 0.254 0.000 0.983 217 R CB -0.143 30.300 30.300 0.238 0.000 0.874 217 R HN 0.295 nan 8.270 nan 0.000 0.451 218 H N -0.101 119.035 119.070 0.111 0.000 2.840 218 H HA 0.249 4.805 4.556 -0.000 0.000 0.340 218 H C -1.323 174.047 175.328 0.071 0.000 1.004 218 H CA -0.934 55.162 56.048 0.080 0.000 1.288 218 H CB 0.968 30.774 29.762 0.074 0.000 1.607 218 H HN 0.121 nan 8.280 nan 0.000 0.522 219 N N 5.299 123.974 118.700 -0.042 0.000 2.678 219 N HA -0.009 4.731 4.740 -0.000 0.000 0.231 219 N C 0.733 176.081 175.510 -0.269 0.000 1.038 219 N CA -0.395 52.586 53.050 -0.116 0.000 0.932 219 N CB 0.822 39.316 38.487 0.011 0.000 1.176 219 N HN 0.712 nan 8.380 nan 0.000 0.511 220 N N 0.271 118.698 118.700 -0.456 0.000 2.272 220 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 220 N C 0.325 175.753 175.510 -0.136 0.000 1.014 220 N CA 0.841 53.665 53.050 -0.377 0.000 0.870 220 N CB 0.315 38.596 38.487 -0.343 0.000 0.975 220 N HN 0.133 nan 8.380 nan 0.000 0.433 221 V N 0.047 119.922 119.914 -0.064 0.000 2.962 221 V HA 0.410 4.530 4.120 -0.000 0.000 0.313 221 V C -0.516 175.555 176.094 -0.037 0.000 1.099 221 V CA -0.745 61.530 62.300 -0.041 0.000 0.971 221 V CB 2.206 34.043 31.823 0.023 0.000 1.028 221 V HN 0.028 nan 8.190 nan 0.000 0.430 222 T N 3.920 118.448 114.554 -0.043 0.000 2.937 222 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 222 T C -0.905 173.830 174.700 0.059 0.000 0.991 222 T CA -0.283 61.831 62.100 0.024 0.000 0.990 222 T CB 1.375 70.235 68.868 -0.014 0.000 0.991 222 T HN 0.493 nan 8.240 nan 0.000 0.440 223 L N 4.427 125.735 121.223 0.141 0.000 2.305 223 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 223 L C -0.729 176.365 176.870 0.373 0.000 1.085 223 L CA 0.098 55.038 54.840 0.168 0.000 0.813 223 L CB 0.337 42.438 42.059 0.070 0.000 1.157 223 L HN 0.672 nan 8.230 nan 0.000 0.436 224 M N 5.539 125.330 119.600 0.319 0.000 2.259 224 M HA 0.436 4.916 4.480 -0.000 0.000 0.304 224 M C -1.260 175.277 176.300 0.395 0.000 1.019 224 M CA -0.701 54.871 55.300 0.454 0.000 0.922 224 M CB 2.173 35.012 32.600 0.398 0.000 1.600 224 M HN 0.247 nan 8.290 nan 0.000 0.433 225 V N 5.417 125.657 119.914 0.543 0.000 2.304 225 V HA 0.492 4.612 4.120 -0.000 0.000 0.278 225 V C -0.499 175.856 176.094 0.435 0.000 1.018 225 V CA -0.327 62.235 62.300 0.437 0.000 0.814 225 V CB 1.028 33.154 31.823 0.505 0.000 1.021 225 V HN 0.711 nan 8.190 nan 0.000 0.440 226 I N 7.493 128.222 120.570 0.265 0.000 2.382 226 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 226 I C -2.362 173.876 176.117 0.203 0.000 1.007 226 I CA -2.070 59.322 61.300 0.154 0.000 1.142 226 I CB 2.642 40.677 38.000 0.059 0.000 1.289 226 I HN 0.358 nan 8.210 nan 0.000 0.453 227 P HA 0.103 nan 4.420 nan 0.000 0.276 227 P C 0.047 177.514 177.300 0.279 0.000 1.264 227 P CA 0.012 63.237 63.100 0.208 0.000 0.769 227 P CB 0.601 32.412 31.700 0.186 0.000 0.840 228 F N 2.611 122.714 119.950 0.255 0.000 2.335 228 F HA 0.012 4.539 4.527 -0.000 0.000 0.296 228 F C 1.254 177.160 175.800 0.176 0.000 1.091 228 F CA 1.008 59.144 58.000 0.226 0.000 1.399 228 F CB 0.365 39.556 39.000 0.318 0.000 1.067 228 F HN 0.043 nan 8.300 nan 0.000 0.520 229 V N 2.945 123.095 119.914 0.393 0.000 2.409 229 V HA 0.283 4.403 4.120 -0.000 0.000 0.290 229 V C -2.122 174.185 176.094 0.356 0.000 1.017 229 V CA -2.121 60.344 62.300 0.274 0.000 0.841 229 V CB 1.471 33.415 31.823 0.202 0.000 1.003 229 V HN -0.146 nan 8.190 nan 0.000 0.426 230 P HA 0.002 nan 4.420 nan 0.000 0.267 230 P C -0.291 177.055 177.300 0.077 0.000 1.201 230 P CA -0.262 62.995 63.100 0.261 0.000 0.775 230 P CB 1.139 32.911 31.700 0.121 0.000 0.854 231 L N 2.435 123.541 121.223 -0.195 0.000 2.456 231 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 231 L C 0.066 176.751 176.870 -0.308 0.000 1.189 231 L CA 1.083 55.580 54.840 -0.573 0.000 0.846 231 L CB -0.290 41.128 42.059 -1.069 0.000 1.111 231 L HN 0.355 nan 8.230 nan 0.000 0.475 232 D N 2.196 122.445 120.400 -0.252 0.000 2.609 232 D HA 0.527 5.167 4.640 -0.000 0.000 0.239 232 D C -1.816 174.304 176.300 -0.300 0.000 1.229 232 D CA 0.094 53.857 54.000 -0.395 0.000 0.808 232 D CB 1.687 42.349 40.800 -0.230 0.000 1.448 232 D HN 0.414 nan 8.370 nan 0.000 0.433 233 Y N -1.911 118.288 120.300 -0.169 0.000 2.638 233 Y HA 0.423 4.973 4.550 -0.000 0.000 0.334 233 Y C -1.030 174.777 175.900 -0.156 0.000 1.182 233 Y CA -1.337 56.608 58.100 -0.259 0.000 1.102 233 Y CB 0.081 38.188 38.460 -0.589 0.000 1.343 233 Y HN 0.339 nan 8.280 nan 0.000 0.463 234 C N 3.906 123.246 119.300 0.067 0.000 2.520 234 C HA 0.564 5.024 4.460 -0.000 0.000 0.376 234 C C -1.923 173.131 174.990 0.107 0.000 1.268 234 C CA -1.124 57.924 59.018 0.049 0.000 2.414 234 C CB 0.665 28.428 27.740 0.038 0.000 2.521 234 C HN 0.584 nan 8.230 nan 0.000 0.618 235 P HA 0.228 nan 4.420 nan 0.000 0.264 235 P C 0.526 177.836 177.300 0.015 0.000 1.193 235 P CA 1.519 64.660 63.100 0.070 0.000 0.763 235 P CB 0.425 32.148 31.700 0.039 0.000 0.810 236 G N 2.412 111.212 108.800 0.000 0.000 2.491 236 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 236 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 236 G C 0.173 175.035 174.900 -0.063 0.000 1.052 236 G CA -0.222 44.855 45.100 -0.039 0.000 0.675 236 G HN 0.574 nan 8.290 nan 0.000 0.504 237 S N 1.916 117.567 115.700 -0.081 0.000 2.544 237 S HA 0.425 4.895 4.470 -0.000 0.000 0.290 237 S C 0.675 175.159 174.600 -0.193 0.000 1.276 237 S CA 0.905 59.029 58.200 -0.126 0.000 1.075 237 S CB 1.218 64.246 63.200 -0.287 0.000 0.849 237 S HN 0.848 nan 8.310 nan 0.000 0.494 238 T N 2.848 117.383 114.554 -0.031 0.000 2.849 238 T HA -0.001 4.349 4.350 -0.000 0.000 0.289 238 T C 1.721 176.279 174.700 -0.237 0.000 1.010 238 T CA 0.625 62.683 62.100 -0.070 0.000 1.161 238 T CB 0.058 68.923 68.868 -0.004 0.000 0.989 238 T HN 0.830 nan 8.240 nan 0.000 0.523 239 T N 3.094 117.497 114.554 -0.252 0.000 2.942 239 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 239 T C 0.762 175.428 174.700 -0.057 0.000 1.062 239 T CA 0.357 62.281 62.100 -0.293 0.000 1.139 239 T CB -0.306 68.539 68.868 -0.039 0.000 0.883 239 T HN 0.654 nan 8.240 nan 0.000 0.468 240 Y N 2.510 122.774 120.300 -0.060 0.000 2.556 240 Y HA 0.495 5.045 4.550 -0.000 0.000 0.352 240 Y C -0.894 175.004 175.900 -0.003 0.000 1.006 240 Y CA -1.290 56.811 58.100 0.002 0.000 1.277 240 Y CB 0.436 38.901 38.460 0.009 0.000 1.136 240 Y HN -0.070 nan 8.280 nan 0.000 0.523 241 V N 9.786 129.503 119.914 -0.330 0.000 2.275 241 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 241 V C -2.175 173.787 176.094 -0.221 0.000 1.028 241 V CA -1.681 60.508 62.300 -0.185 0.000 0.810 241 V CB 0.870 32.642 31.823 -0.084 0.000 1.043 241 V HN 0.649 nan 8.190 nan 0.000 0.453 242 P HA 0.534 nan 4.420 nan 0.000 0.282 242 P C -0.835 176.436 177.300 -0.047 0.000 1.259 242 P CA -0.537 62.481 63.100 -0.136 0.000 0.826 242 P CB 2.112 33.833 31.700 0.035 0.000 1.064 243 I N 0.870 121.374 120.570 -0.110 0.000 2.418 243 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 243 I C -0.065 175.951 176.117 -0.169 0.000 1.008 243 I CA -0.351 60.854 61.300 -0.158 0.000 1.104 243 I CB 2.002 39.821 38.000 -0.302 0.000 1.264 243 I HN 0.145 nan 8.210 nan 0.000 0.438 244 T N 5.364 119.824 114.554 -0.156 0.000 2.807 244 T HA 0.463 4.813 4.350 -0.000 0.000 0.279 244 T C -0.230 174.332 174.700 -0.229 0.000 0.993 244 T CA -0.528 61.480 62.100 -0.152 0.000 0.970 244 T CB 2.064 70.876 68.868 -0.093 0.000 0.950 244 T HN 0.154 nan 8.240 nan 0.000 0.441 245 V N 3.775 123.515 119.914 -0.289 0.000 2.370 245 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 245 V C 0.193 176.138 176.094 -0.247 0.000 1.029 245 V CA -0.537 61.526 62.300 -0.395 0.000 0.870 245 V CB 1.450 32.798 31.823 -0.792 0.000 0.984 245 V HN 0.998 nan 8.190 nan 0.000 0.451 246 T N 6.873 121.333 114.554 -0.156 0.000 2.833 246 T HA 0.649 4.999 4.350 -0.000 0.000 0.297 246 T C -0.337 174.411 174.700 0.079 0.000 1.015 246 T CA -0.102 61.989 62.100 -0.015 0.000 0.963 246 T CB 0.579 69.440 68.868 -0.011 0.000 0.955 246 T HN 0.382 nan 8.240 nan 0.000 0.449 247 I N 2.226 122.840 120.570 0.073 0.000 2.530 247 I HA 0.774 4.944 4.170 -0.000 0.000 0.297 247 I C -0.038 176.136 176.117 0.096 0.000 1.011 247 I CA -1.208 60.117 61.300 0.043 0.000 1.107 247 I CB 1.866 39.768 38.000 -0.164 0.000 1.285 247 I HN 0.617 nan 8.210 nan 0.000 0.436 248 A N 6.674 129.485 122.820 -0.016 0.000 2.357 248 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 248 A C -2.754 174.734 177.584 -0.159 0.000 1.121 248 A CA -1.661 50.217 52.037 -0.266 0.000 0.742 248 A CB 0.843 19.277 19.000 -0.944 0.000 1.181 248 A HN 0.337 nan 8.150 nan 0.000 0.454 249 P HA 0.284 nan 4.420 nan 0.000 0.268 249 P C -0.504 176.644 177.300 -0.253 0.000 1.208 249 P CA 0.381 63.359 63.100 -0.205 0.000 0.777 249 P CB 0.401 31.988 31.700 -0.188 0.000 0.875 250 M N 1.581 120.979 119.600 -0.336 0.000 2.183 250 M HA 0.222 4.702 4.480 -0.000 0.000 0.277 250 M C -0.839 175.231 176.300 -0.383 0.000 0.995 250 M CA -0.370 54.736 55.300 -0.324 0.000 0.969 250 M CB 1.308 33.692 32.600 -0.360 0.000 1.659 250 M HN 0.404 nan 8.290 nan 0.000 0.462 251 C N 2.324 121.387 119.300 -0.395 0.000 4.484 251 C HA -0.104 4.356 4.460 -0.000 0.000 0.308 251 C C 0.827 175.501 174.990 -0.528 0.000 1.291 251 C CA 0.216 58.773 59.018 -0.768 0.000 2.078 251 C CB -2.854 24.248 27.740 -1.064 0.000 1.257 251 C HN 0.922 nan 8.230 nan 0.000 0.736 252 A N 0.730 123.418 122.820 -0.219 0.000 2.354 252 A HA 0.610 4.930 4.320 -0.000 0.000 0.281 252 A C 0.169 177.609 177.584 -0.240 0.000 1.174 252 A CA 0.124 52.011 52.037 -0.249 0.000 0.828 252 A CB 0.490 19.459 19.000 -0.053 0.000 1.099 252 A HN 0.709 nan 8.150 nan 0.000 0.516 253 E N 0.547 120.459 120.200 -0.481 0.000 2.277 253 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 253 E C -1.887 174.262 176.600 -0.752 0.000 0.901 253 E CA -0.429 55.752 56.400 -0.366 0.000 0.782 253 E CB 2.018 31.619 29.700 -0.164 0.000 1.228 253 E HN 0.638 nan 8.360 nan 0.000 0.424 254 Y N 0.685 120.827 120.300 -0.264 0.000 2.386 254 Y HA 0.385 4.935 4.550 -0.000 0.000 0.334 254 Y C -0.534 175.136 175.900 -0.383 0.000 1.002 254 Y CA -0.948 56.877 58.100 -0.458 0.000 1.068 254 Y CB 1.662 39.542 38.460 -0.965 0.000 1.203 254 Y HN 0.433 nan 8.280 nan 0.000 0.443 255 N N 0.341 119.020 118.700 -0.035 0.000 2.402 255 N HA 0.658 5.398 4.740 -0.000 0.000 0.294 255 N C -0.306 175.354 175.510 0.249 0.000 1.203 255 N CA -0.124 52.973 53.050 0.078 0.000 0.838 255 N CB 1.902 40.394 38.487 0.009 0.000 1.306 255 N HN 0.857 nan 8.380 nan 0.000 0.510 256 G N 0.425 109.392 108.800 0.277 0.000 2.531 256 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.283 256 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.283 256 G C -0.824 174.274 174.900 0.330 0.000 1.068 256 G CA -0.367 44.926 45.100 0.322 0.000 1.273 256 G HN 0.433 nan 8.290 nan 0.000 0.532 257 L N 1.284 122.646 121.223 0.231 0.000 2.371 257 L HA 0.959 5.299 4.340 -0.000 0.000 0.272 257 L C 0.741 177.634 176.870 0.038 0.000 1.124 257 L CA -0.053 54.797 54.840 0.017 0.000 0.816 257 L CB 0.691 42.722 42.059 -0.046 0.000 1.129 257 L HN 0.865 nan 8.230 nan 0.000 0.448 258 R N 3.175 123.686 120.500 0.019 0.000 3.217 258 R HA 0.571 4.911 4.340 -0.000 0.000 0.261 258 R C -1.060 175.269 176.300 0.048 0.000 1.028 258 R CA -1.014 55.103 56.100 0.029 0.000 0.895 258 R CB 0.115 30.423 30.300 0.013 0.000 1.487 258 R HN 0.539 nan 8.270 nan 0.000 0.419 259 L N -0.362 120.860 121.223 -0.001 0.000 2.468 259 L HA 0.684 5.024 4.340 -0.000 0.000 0.253 259 L C 0.340 177.072 176.870 -0.230 0.000 1.237 259 L CA -0.741 54.071 54.840 -0.047 0.000 0.823 259 L CB 0.024 42.047 42.059 -0.059 0.000 1.124 259 L HN 0.723 nan 8.230 nan 0.000 0.504 260 A N -0.397 122.146 122.820 -0.461 0.000 2.286 260 A HA 0.819 5.139 4.320 -0.000 0.000 0.286 260 A C 0.502 177.887 177.584 -0.332 0.000 1.097 260 A CA 0.334 51.971 52.037 -0.667 0.000 0.821 260 A CB 0.353 18.698 19.000 -1.092 0.000 1.076 260 A HN 1.469 nan 8.150 nan 0.000 0.490 261 G N -0.057 108.588 108.800 -0.258 0.000 2.280 261 G HA2 0.448 4.408 3.960 -0.000 0.000 0.277 261 G HA3 0.448 4.408 3.960 -0.000 0.000 0.277 261 G C -0.889 173.890 174.900 -0.201 0.000 1.288 261 G CA -0.144 44.835 45.100 -0.201 0.000 1.075 261 G HN 2.566 nan 8.290 nan 0.000 0.480 262 H N -0.655 118.159 119.070 -0.427 0.000 3.163 262 H HA 0.793 5.349 4.556 -0.000 0.000 0.322 262 H C -0.869 174.318 175.328 -0.235 0.000 1.047 262 H CA 0.132 55.942 56.048 -0.397 0.000 1.418 262 H CB 1.015 30.293 29.762 -0.807 0.000 2.016 262 H HN 1.335 nan 8.280 nan 0.000 0.454 263 Q N 0.000 119.688 119.800 -0.187 0.000 2.315 263 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 263 Q CA 0.000 55.700 55.803 -0.171 0.000 1.022 263 Q CB 0.000 28.613 28.738 -0.209 0.000 1.108 263 Q HN 0.000 nan 8.270 nan 0.000 0.481