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 3nq8_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKASSLRALK LMHLATSANX DDTDENVIAL CHQAKTPVGT TDAIFIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRICT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADYIVTSTGK VAVGATPESA RIMMEVIRDM GVENTVGFIP DATA SEQUENCE VGGVRTAEDA QKYLAIADEL FGADWADARH YAFGASGSLL ASLLKAL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.872 176.870 0.004 0.000 1.165 3 L CA 0.000 54.844 54.840 0.006 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 K N 0.285 120.688 120.400 0.005 0.000 2.057 4 K HA 0.197 4.490 4.320 -0.045 0.000 0.207 4 K C 2.576 179.182 176.600 0.009 0.000 1.049 4 K CA 1.971 58.261 56.287 0.005 0.000 0.931 4 K CB -0.675 31.828 32.500 0.005 0.000 0.714 4 K HN 1.361 nan 8.250 nan 0.000 0.440 5 A N 1.638 124.466 122.820 0.013 0.000 1.858 5 A HA -0.195 4.098 4.320 -0.045 0.000 0.216 5 A C 2.393 179.992 177.584 0.025 0.000 1.190 5 A CA 2.443 54.492 52.037 0.019 0.000 0.617 5 A CB -1.048 17.963 19.000 0.020 0.000 0.827 5 A HN 0.579 nan 8.150 nan 0.000 0.443 6 S N -0.401 115.315 115.700 0.027 0.000 2.399 6 S HA -0.121 4.322 4.470 -0.045 0.000 0.231 6 S C 2.005 176.619 174.600 0.023 0.000 1.022 6 S CA 1.619 59.842 58.200 0.038 0.000 0.983 6 S CB -0.640 62.587 63.200 0.045 0.000 0.803 6 S HN 0.433 nan 8.310 nan 0.000 0.480 7 S N 1.875 117.577 115.700 0.003 0.000 2.368 7 S HA 0.070 4.513 4.470 -0.045 0.000 0.224 7 S C 1.729 176.325 174.600 -0.006 0.000 1.029 7 S CA 1.122 59.310 58.200 -0.020 0.000 0.988 7 S CB -0.570 62.617 63.200 -0.022 0.000 0.838 7 S HN 0.445 nan 8.310 nan 0.000 0.462 8 L N 2.088 123.317 121.223 0.010 0.000 2.056 8 L HA 0.076 4.389 4.340 -0.045 0.000 0.207 8 L C 2.300 179.193 176.870 0.038 0.000 1.078 8 L CA 1.640 56.492 54.840 0.019 0.000 0.749 8 L CB -0.524 41.546 42.059 0.018 0.000 0.901 8 L HN 0.130 nan 8.230 nan 0.000 0.433 9 R N -0.601 119.928 120.500 0.048 0.000 2.081 9 R HA -0.152 4.161 4.340 -0.045 0.000 0.235 9 R C 2.130 178.503 176.300 0.122 0.000 1.131 9 R CA 1.414 57.558 56.100 0.073 0.000 0.960 9 R CB -0.353 29.988 30.300 0.069 0.000 0.856 9 R HN 0.498 nan 8.270 nan 0.000 0.436 10 A N 1.253 124.148 122.820 0.127 0.000 1.898 10 A HA -0.145 4.148 4.320 -0.045 0.000 0.216 10 A C 2.156 179.818 177.584 0.129 0.000 1.181 10 A CA 1.185 53.336 52.037 0.190 0.000 0.620 10 A CB -0.618 18.311 19.000 -0.119 0.000 0.819 10 A HN 0.463 nan 8.150 nan 0.000 0.442 11 L N -0.327 120.922 121.223 0.044 0.000 2.012 11 L HA -0.239 4.074 4.340 -0.045 0.000 0.210 11 L C 2.360 179.276 176.870 0.075 0.000 1.073 11 L CA 2.192 57.054 54.840 0.037 0.000 0.748 11 L CB -0.287 41.781 42.059 0.015 0.000 0.891 11 L HN 0.337 nan 8.230 nan 0.000 0.431 12 K N -0.364 120.085 120.400 0.082 0.000 2.211 12 K HA -0.107 4.186 4.320 -0.045 0.000 0.203 12 K C 1.802 178.469 176.600 0.112 0.000 1.050 12 K CA 1.081 57.417 56.287 0.082 0.000 0.945 12 K CB -0.117 32.423 32.500 0.066 0.000 0.732 12 K HN 0.395 nan 8.250 nan 0.000 0.451 13 L N 0.616 121.935 121.223 0.161 0.000 2.591 13 L HA 0.125 4.438 4.340 -0.045 0.000 0.228 13 L C 0.674 177.649 176.870 0.174 0.000 1.133 13 L CA -0.284 54.662 54.840 0.177 0.000 0.880 13 L CB -0.092 42.110 42.059 0.238 0.000 1.033 13 L HN 0.176 nan 8.230 nan 0.000 0.450 14 M N -0.254 119.457 119.600 0.186 0.000 2.245 14 M HA 0.041 4.494 4.480 -0.045 0.000 0.344 14 M C -0.136 176.287 176.300 0.205 0.000 1.170 14 M CA 0.500 55.895 55.300 0.158 0.000 1.135 14 M CB 0.310 32.974 32.600 0.107 0.000 1.574 14 M HN 0.109 nan 8.290 nan 0.000 0.452 15 H N 3.261 122.319 119.070 -0.020 0.000 2.724 15 H HA 0.244 4.774 4.556 -0.044 0.000 0.278 15 H C -0.812 174.499 175.328 -0.029 0.000 1.159 15 H CA -0.965 55.053 56.048 -0.050 0.000 1.254 15 H CB 0.693 30.375 29.762 -0.134 0.000 1.412 15 H HN 0.393 nan 8.280 nan 0.000 0.488 16 L N 3.722 125.005 121.223 0.101 0.000 2.456 16 L HA 0.248 4.561 4.340 -0.045 0.000 0.277 16 L C -0.022 176.879 176.870 0.052 0.000 1.124 16 L CA 0.018 54.888 54.840 0.050 0.000 0.880 16 L CB -0.263 41.811 42.059 0.025 0.000 1.192 16 L HN 0.585 nan 8.230 nan 0.000 0.463 17 A N 3.662 126.512 122.820 0.048 0.000 2.312 17 A HA 0.566 4.859 4.320 -0.045 0.000 0.326 17 A C 0.210 177.813 177.584 0.032 0.000 1.172 17 A CA -0.346 51.746 52.037 0.092 0.000 0.821 17 A CB 0.705 19.750 19.000 0.076 0.000 1.166 17 A HN 0.708 nan 8.150 nan 0.000 0.493 18 T N 0.505 115.058 114.554 -0.002 0.000 2.903 18 T HA 0.164 4.487 4.350 -0.045 0.000 0.314 18 T C 1.021 175.732 174.700 0.018 0.000 1.078 18 T CA 0.573 62.652 62.100 -0.036 0.000 1.114 18 T CB 0.159 68.970 68.868 -0.095 0.000 0.987 18 T HN 0.538 nan 8.240 nan 0.000 0.548 19 S N 2.553 118.265 115.700 0.021 0.000 2.557 19 S HA 0.426 4.870 4.470 -0.045 0.000 0.223 19 S C 0.697 175.346 174.600 0.082 0.000 0.969 19 S CA -0.300 57.929 58.200 0.048 0.000 0.927 19 S CB 0.059 63.273 63.200 0.024 0.000 0.806 19 S HN 0.928 nan 8.310 nan 0.000 0.489 20 A N 2.257 125.146 122.820 0.115 0.000 2.313 20 A HA 0.527 4.820 4.320 -0.045 0.000 0.261 20 A C 0.448 178.188 177.584 0.260 0.000 1.090 20 A CA -0.306 51.822 52.037 0.153 0.000 0.807 20 A CB 0.310 19.387 19.000 0.128 0.000 1.055 20 A HN 0.329 nan 8.150 nan 0.000 0.492 24 D N 0.339 120.716 120.400 -0.037 0.000 2.344 24 D HA 0.428 5.041 4.640 -0.045 0.000 0.244 24 D C -0.032 176.210 176.300 -0.096 0.000 1.134 24 D CA 0.548 54.471 54.000 -0.129 0.000 0.930 24 D CB 1.105 41.739 40.800 -0.276 0.000 1.175 24 D HN 0.181 nan 8.370 nan 0.000 0.437 25 T N -1.496 112.893 114.554 -0.274 0.000 2.906 25 T HA 0.291 4.614 4.350 -0.045 0.000 0.295 25 T C 0.614 175.186 174.700 -0.213 0.000 1.075 25 T CA -0.821 61.222 62.100 -0.096 0.000 1.005 25 T CB 1.459 70.303 68.868 -0.040 0.000 1.136 25 T HN 0.056 nan 8.240 nan 0.000 0.498 26 D N 0.557 121.004 120.400 0.078 0.000 2.133 26 D HA -0.149 4.464 4.640 -0.045 0.000 0.195 26 D C 1.672 177.935 176.300 -0.061 0.000 0.997 26 D CA 1.612 55.648 54.000 0.059 0.000 0.840 26 D CB -0.038 40.829 40.800 0.112 0.000 0.947 26 D HN 0.874 nan 8.370 nan 0.000 0.452 27 E N 0.365 120.536 120.200 -0.050 0.000 2.085 27 E HA -0.236 4.087 4.350 -0.045 0.000 0.194 27 E C 1.863 178.404 176.600 -0.099 0.000 0.994 27 E CA 1.141 57.507 56.400 -0.057 0.000 0.801 27 E CB -0.003 29.679 29.700 -0.031 0.000 0.743 27 E HN 0.071 nan 8.360 nan 0.000 0.453 28 N N -0.296 118.323 118.700 -0.134 0.000 2.142 28 N HA -0.136 4.577 4.740 -0.045 0.000 0.186 28 N C 1.734 177.127 175.510 -0.195 0.000 1.023 28 N CA 1.364 54.324 53.050 -0.151 0.000 0.852 28 N CB -0.021 38.369 38.487 -0.162 0.000 0.998 28 N HN 0.024 nan 8.380 nan 0.000 0.424 29 V N 0.804 120.552 119.914 -0.275 0.000 2.343 29 V HA -0.179 3.914 4.120 -0.045 0.000 0.247 29 V C 2.205 178.171 176.094 -0.214 0.000 1.051 29 V CA 1.355 63.495 62.300 -0.267 0.000 1.036 29 V CB -0.460 31.162 31.823 -0.335 0.000 0.654 29 V HN 0.352 nan 8.190 nan 0.000 0.451 30 I N 0.431 120.876 120.570 -0.207 0.000 2.226 30 I HA -0.253 3.890 4.170 -0.045 0.000 0.245 30 I C 2.675 178.525 176.117 -0.444 0.000 1.100 30 I CA 1.501 62.617 61.300 -0.307 0.000 1.374 30 I CB -0.591 37.283 38.000 -0.210 0.000 1.057 30 I HN 0.296 nan 8.210 nan 0.000 0.413 31 A N 0.601 123.281 122.820 -0.232 0.000 1.908 31 A HA -0.235 4.058 4.320 -0.045 0.000 0.218 31 A C 2.266 179.783 177.584 -0.111 0.000 1.181 31 A CA 1.616 53.579 52.037 -0.124 0.000 0.627 31 A CB -0.814 18.155 19.000 -0.051 0.000 0.818 31 A HN 0.385 nan 8.150 nan 0.000 0.445 32 L N -0.381 120.763 121.223 -0.132 0.000 2.046 32 L HA -0.175 4.138 4.340 -0.045 0.000 0.208 32 L C 2.539 179.354 176.870 -0.091 0.000 1.077 32 L CA 2.099 56.882 54.840 -0.096 0.000 0.747 32 L CB -0.650 41.344 42.059 -0.109 0.000 0.896 32 L HN 0.489 nan 8.230 nan 0.000 0.432 33 C N -0.756 118.449 119.300 -0.157 0.000 2.413 33 C HA -0.187 4.246 4.460 -0.045 0.000 0.276 33 C C 2.656 177.631 174.990 -0.024 0.000 1.248 33 C CA 0.751 59.695 59.018 -0.124 0.000 1.742 33 C CB -1.419 26.206 27.740 -0.191 0.000 2.017 33 C HN 0.614 nan 8.230 nan 0.000 0.481 34 H N 0.060 119.117 119.070 -0.021 0.000 2.389 34 H HA -0.128 4.401 4.556 -0.045 0.000 0.299 34 H C 2.211 177.531 175.328 -0.014 0.000 1.081 34 H CA 1.625 57.663 56.048 -0.016 0.000 1.345 34 H CB -0.805 28.947 29.762 -0.016 0.000 1.393 34 H HN 0.618 nan 8.280 nan 0.000 0.520 35 Q N 0.428 120.285 119.800 0.095 0.000 2.170 35 Q HA -0.064 4.249 4.340 -0.045 0.000 0.203 35 Q C 2.230 178.249 176.000 0.032 0.000 0.976 35 Q CA 1.062 56.893 55.803 0.047 0.000 0.858 35 Q CB 0.017 28.767 28.738 0.019 0.000 0.907 35 Q HN 0.426 nan 8.270 nan 0.000 0.433 36 A N 0.844 123.681 122.820 0.027 0.000 2.015 36 A HA -0.115 4.178 4.320 -0.045 0.000 0.219 36 A C 1.318 178.920 177.584 0.029 0.000 1.163 36 A CA 0.788 52.838 52.037 0.022 0.000 0.646 36 A CB -0.182 18.825 19.000 0.011 0.000 0.806 36 A HN 0.175 nan 8.150 nan 0.000 0.448 37 K N 2.025 122.450 120.400 0.040 0.000 2.180 37 K HA 0.166 4.460 4.320 -0.045 0.000 0.250 37 K C 0.151 176.766 176.600 0.025 0.000 1.135 37 K CA 0.138 56.446 56.287 0.034 0.000 1.037 37 K CB -0.194 32.330 32.500 0.041 0.000 1.624 37 K HN 0.455 nan 8.250 nan 0.000 0.382 38 T N 0.065 114.631 114.554 0.020 0.000 2.849 38 T HA 0.250 4.573 4.350 -0.045 0.000 0.284 38 T C -1.588 173.117 174.700 0.009 0.000 1.004 38 T CA -1.569 60.539 62.100 0.014 0.000 1.021 38 T CB 1.032 69.907 68.868 0.011 0.000 1.013 38 T HN 0.211 nan 8.240 nan 0.000 0.527 39 P HA 0.025 nan 4.420 nan 0.000 0.221 39 P C 0.948 178.250 177.300 0.003 0.000 1.145 39 P CA 0.730 63.831 63.100 0.002 0.000 0.795 39 P CB -0.081 31.619 31.700 -0.000 0.000 0.775 40 V N -6.535 113.382 119.914 0.005 0.000 3.276 40 V HA 0.734 4.827 4.120 -0.045 0.000 0.319 40 V C 0.327 176.427 176.094 0.010 0.000 1.476 40 V CA 0.151 62.455 62.300 0.006 0.000 1.097 40 V CB 0.361 32.187 31.823 0.005 0.000 0.988 40 V HN 0.107 nan 8.190 nan 0.000 0.473 41 G N -0.663 108.144 108.800 0.012 0.000 2.325 41 G HA2 0.470 4.404 3.960 -0.045 0.000 0.297 41 G HA3 0.470 4.404 3.960 -0.045 0.000 0.297 41 G C -1.139 173.773 174.900 0.020 0.000 1.448 41 G CA 0.024 45.135 45.100 0.017 0.000 0.838 41 G HN 0.144 nan 8.290 nan 0.000 0.579 42 T N 1.123 115.692 114.554 0.024 0.000 2.807 42 T HA 0.669 4.992 4.350 -0.045 0.000 0.279 42 T C 0.771 175.492 174.700 0.035 0.000 0.993 42 T CA 0.132 62.248 62.100 0.027 0.000 0.970 42 T CB 1.370 70.252 68.868 0.023 0.000 0.950 42 T HN 1.126 nan 8.240 nan 0.000 0.441 43 T N -0.188 114.389 114.554 0.038 0.000 2.813 43 T HA 0.144 4.467 4.350 -0.045 0.000 0.297 43 T C 1.052 175.786 174.700 0.057 0.000 1.036 43 T CA -0.365 61.768 62.100 0.055 0.000 1.044 43 T CB 0.685 69.587 68.868 0.056 0.000 0.993 43 T HN 0.563 nan 8.240 nan 0.000 0.535 44 D N 0.890 121.344 120.400 0.089 0.000 2.178 44 D HA 0.176 4.789 4.640 -0.045 0.000 0.202 44 D C 0.568 176.886 176.300 0.031 0.000 0.974 44 D CA 1.235 55.284 54.000 0.081 0.000 0.841 44 D CB -0.035 40.851 40.800 0.142 0.000 0.953 44 D HN 0.963 nan 8.370 nan 0.000 0.478 45 A N -0.922 121.913 122.820 0.024 0.000 2.599 45 A HA 0.592 4.885 4.320 -0.045 0.000 0.290 45 A C -1.149 176.403 177.584 -0.054 0.000 1.101 45 A CA -0.780 51.198 52.037 -0.098 0.000 0.674 45 A CB 0.651 19.415 19.000 -0.393 0.000 1.277 45 A HN 0.253 nan 8.150 nan 0.000 0.419 46 I N -2.647 117.871 120.570 -0.086 0.000 2.797 46 I HA 0.891 5.034 4.170 -0.045 0.000 0.307 46 I C -1.100 174.995 176.117 -0.037 0.000 1.033 46 I CA -0.918 60.355 61.300 -0.045 0.000 1.071 46 I CB 2.094 40.055 38.000 -0.065 0.000 1.255 46 I HN 0.618 nan 8.210 nan 0.000 0.445 47 F N 5.942 125.786 119.950 -0.176 0.000 2.499 47 F HA 0.750 5.252 4.527 -0.043 0.000 0.333 47 F C -0.770 174.873 175.800 -0.261 0.000 1.138 47 F CA -0.583 57.282 58.000 -0.226 0.000 0.945 47 F CB 1.245 40.125 39.000 -0.199 0.000 1.181 47 F HN 0.552 nan 8.300 nan 0.000 0.435 48 I N 1.349 121.474 120.570 -0.743 0.000 3.191 48 I HA 0.526 4.669 4.170 -0.045 0.000 0.313 48 I C -1.606 174.098 176.117 -0.687 0.000 1.193 48 I CA -1.297 59.668 61.300 -0.559 0.000 0.968 48 I CB 1.874 39.714 38.000 -0.266 0.000 1.262 48 I HN 0.357 nan 8.210 nan 0.000 0.456 49 Y N 1.893 122.045 120.300 -0.247 0.000 2.397 49 Y HA 0.257 4.781 4.550 -0.044 0.000 0.335 49 Y C -1.641 174.143 175.900 -0.193 0.000 1.213 49 Y CA -1.004 56.989 58.100 -0.180 0.000 1.391 49 Y CB 0.091 38.570 38.460 0.031 0.000 1.293 49 Y HN 0.416 nan 8.280 nan 0.000 0.557 50 P HA -0.217 nan 4.420 nan 0.000 0.216 50 P C 1.117 177.880 177.300 -0.895 0.000 1.150 50 P CA 2.049 64.943 63.100 -0.344 0.000 0.837 50 P CB 0.079 31.709 31.700 -0.116 0.000 0.786 51 R N -1.219 118.758 120.500 -0.872 0.000 2.241 51 R HA -0.043 4.270 4.340 -0.045 0.000 0.224 51 R C 1.144 176.882 176.300 -0.937 0.000 1.101 51 R CA 1.301 56.698 56.100 -1.171 0.000 0.995 51 R CB -1.291 28.534 30.300 -0.790 0.000 0.870 51 R HN 0.179 nan 8.270 nan 0.000 0.463 52 F N 0.725 120.451 119.950 -0.373 0.000 2.765 52 F HA 0.311 4.811 4.527 -0.045 0.000 0.302 52 F C 1.741 177.409 175.800 -0.219 0.000 1.111 52 F CA -0.415 57.446 58.000 -0.232 0.000 1.359 52 F CB 0.008 38.912 39.000 -0.159 0.000 1.097 52 F HN -0.129 nan 8.300 nan 0.000 0.577 53 I N 0.997 121.466 120.570 -0.169 0.000 2.179 53 I HA -0.208 3.935 4.170 -0.045 0.000 0.242 53 I C -0.441 175.650 176.117 -0.043 0.000 1.088 53 I CA 1.371 62.609 61.300 -0.104 0.000 1.357 53 I CB -1.433 36.501 38.000 -0.110 0.000 1.051 53 I HN 0.024 nan 8.210 nan 0.000 0.409 54 P HA -0.167 nan 4.420 nan 0.000 0.216 54 P C 1.959 179.260 177.300 0.003 0.000 1.153 54 P CA 1.491 64.596 63.100 0.009 0.000 0.848 54 P CB 0.051 31.772 31.700 0.036 0.000 0.787 55 I N -1.025 119.548 120.570 0.006 0.000 2.315 55 I HA -0.206 3.937 4.170 -0.045 0.000 0.248 55 I C 1.970 178.088 176.117 0.002 0.000 1.117 55 I CA 1.148 62.458 61.300 0.017 0.000 1.404 55 I CB -0.277 37.752 38.000 0.047 0.000 1.071 55 I HN -0.137 nan 8.210 nan 0.000 0.419 56 A N 0.760 123.577 122.820 -0.004 0.000 1.902 56 A HA -0.277 4.016 4.320 -0.045 0.000 0.217 56 A C 2.300 179.865 177.584 -0.031 0.000 1.181 56 A CA 1.913 53.929 52.037 -0.034 0.000 0.623 56 A CB -0.614 18.357 19.000 -0.049 0.000 0.818 56 A HN 0.425 nan 8.150 nan 0.000 0.443 57 R N 0.306 120.793 120.500 -0.021 0.000 2.091 57 R HA -0.137 4.176 4.340 -0.045 0.000 0.238 57 R C 2.163 178.460 176.300 -0.006 0.000 1.136 57 R CA 2.252 58.343 56.100 -0.015 0.000 0.959 57 R CB -0.449 29.845 30.300 -0.009 0.000 0.856 57 R HN 0.567 nan 8.270 nan 0.000 0.437 58 K N -1.023 119.376 120.400 -0.002 0.000 2.057 58 K HA -0.106 4.187 4.320 -0.045 0.000 0.207 58 K C 1.628 178.234 176.600 0.010 0.000 1.049 58 K CA 1.932 58.222 56.287 0.005 0.000 0.931 58 K CB -0.127 32.378 32.500 0.008 0.000 0.714 58 K HN 0.235 nan 8.250 nan 0.000 0.440 59 T N 1.881 116.436 114.554 0.001 0.000 2.746 59 T HA -0.109 4.214 4.350 -0.045 0.000 0.267 59 T C 1.809 176.526 174.700 0.028 0.000 1.039 59 T CA 1.334 63.439 62.100 0.008 0.000 1.142 59 T CB -0.147 68.687 68.868 -0.056 0.000 0.866 59 T HN 0.155 nan 8.240 nan 0.000 0.444 60 L N 0.582 121.808 121.223 0.005 0.000 2.046 60 L HA -0.099 4.214 4.340 -0.045 0.000 0.208 60 L C 2.678 179.561 176.870 0.021 0.000 1.077 60 L CA 1.369 56.217 54.840 0.014 0.000 0.747 60 L CB -0.459 41.596 42.059 -0.007 0.000 0.896 60 L HN 0.202 nan 8.230 nan 0.000 0.432 61 K N 0.649 121.058 120.400 0.015 0.000 2.026 61 K HA -0.222 4.071 4.320 -0.045 0.000 0.208 61 K C 2.045 178.658 176.600 0.021 0.000 1.048 61 K CA 1.738 58.033 56.287 0.014 0.000 0.929 61 K CB -0.017 32.489 32.500 0.009 0.000 0.713 61 K HN 0.475 nan 8.250 nan 0.000 0.439 62 E N 0.451 120.668 120.200 0.029 0.000 2.347 62 E HA -0.236 4.087 4.350 -0.045 0.000 0.196 62 E C 1.338 177.959 176.600 0.036 0.000 1.008 62 E CA 0.967 57.386 56.400 0.032 0.000 0.852 62 E CB -0.099 29.624 29.700 0.039 0.000 0.783 62 E HN 0.588 nan 8.360 nan 0.000 0.505 63 Q N 0.343 120.173 119.800 0.050 0.000 2.280 63 Q HA 0.222 4.535 4.340 -0.045 0.000 0.201 63 Q C 0.952 176.966 176.000 0.024 0.000 0.890 63 Q CA 0.303 56.130 55.803 0.041 0.000 0.947 63 Q CB 0.405 29.194 28.738 0.086 0.000 1.081 63 Q HN 0.260 nan 8.270 nan 0.000 0.502 64 G N 1.359 110.171 108.800 0.020 0.000 2.147 64 G HA2 -0.293 3.640 3.960 -0.045 0.000 0.244 64 G HA3 -0.293 3.640 3.960 -0.045 0.000 0.244 64 G C 0.294 175.202 174.900 0.014 0.000 1.005 64 G CA 0.597 45.705 45.100 0.013 0.000 0.713 64 G HN 0.631 nan 8.290 nan 0.000 0.515 65 T N -2.375 112.189 114.554 0.018 0.000 3.532 65 T HA 0.620 4.944 4.350 -0.045 0.000 0.241 65 T C -1.028 173.677 174.700 0.009 0.000 1.238 65 T CA -0.562 61.546 62.100 0.015 0.000 1.405 65 T CB 1.846 70.726 68.868 0.020 0.000 0.971 65 T HN 0.101 nan 8.240 nan 0.000 0.640 66 P HA -0.080 nan 4.420 nan 0.000 0.230 66 P C 1.381 178.679 177.300 -0.003 0.000 1.158 66 P CA 0.770 63.871 63.100 0.001 0.000 0.769 66 P CB 0.281 31.983 31.700 0.002 0.000 0.807 67 E N 0.522 120.722 120.200 0.000 0.000 2.358 67 E HA -0.060 4.263 4.350 -0.045 0.000 0.195 67 E C 0.798 177.394 176.600 -0.006 0.000 1.010 67 E CA 0.088 56.487 56.400 -0.001 0.000 0.856 67 E CB -0.748 28.955 29.700 0.004 0.000 0.795 67 E HN 0.308 nan 8.360 nan 0.000 0.504 68 I N 2.927 123.493 120.570 -0.008 0.000 2.587 68 I HA 0.032 4.175 4.170 -0.045 0.000 0.284 68 I C 0.880 176.974 176.117 -0.038 0.000 1.134 68 I CA -0.021 61.269 61.300 -0.017 0.000 1.410 68 I CB 0.328 38.321 38.000 -0.013 0.000 1.392 68 I HN -0.144 nan 8.210 nan 0.000 0.545 69 R N 6.305 126.770 120.500 -0.058 0.000 2.615 69 R HA 0.557 4.870 4.340 -0.045 0.000 0.270 69 R C -0.577 175.651 176.300 -0.120 0.000 1.081 69 R CA -0.471 55.577 56.100 -0.088 0.000 1.154 69 R CB 0.926 31.160 30.300 -0.109 0.000 1.063 69 R HN 0.531 nan 8.270 nan 0.000 0.519 70 I N 1.834 122.334 120.570 -0.117 0.000 2.382 70 I HA 0.267 4.410 4.170 -0.045 0.000 0.285 70 I C -0.505 175.517 176.117 -0.159 0.000 1.007 70 I CA -0.637 60.583 61.300 -0.134 0.000 1.142 70 I CB 1.411 39.347 38.000 -0.105 0.000 1.289 70 I HN 0.517 nan 8.210 nan 0.000 0.453 71 C N 3.698 122.883 119.300 -0.192 0.000 2.399 71 C HA 0.854 5.287 4.460 -0.045 0.000 0.348 71 C C 0.616 175.390 174.990 -0.359 0.000 1.183 71 C CA -0.276 58.645 59.018 -0.162 0.000 2.023 71 C CB 1.720 29.422 27.740 -0.064 0.000 2.361 71 C HN 0.805 nan 8.230 nan 0.000 0.521 72 T N 0.137 114.461 114.554 -0.383 0.000 2.754 72 T HA 0.706 5.029 4.350 -0.045 0.000 0.296 72 T C -1.105 173.307 174.700 -0.480 0.000 1.205 72 T CA -0.233 61.437 62.100 -0.716 0.000 1.009 72 T CB 1.528 70.147 68.868 -0.416 0.000 1.368 72 T HN 0.935 nan 8.240 nan 0.000 0.509 73 S N 0.675 116.052 115.700 -0.539 0.000 2.536 73 S HA 0.864 5.308 4.470 -0.045 0.000 0.298 73 S C -0.430 174.120 174.600 -0.084 0.000 1.083 73 S CA -0.506 57.515 58.200 -0.298 0.000 0.995 73 S CB 1.541 64.221 63.200 -0.866 0.000 1.058 73 S HN 1.116 nan 8.310 nan 0.000 0.488 74 T N -1.472 113.130 114.554 0.081 0.000 2.883 74 T HA 0.603 4.926 4.350 -0.045 0.000 0.296 74 T C -0.110 174.718 174.700 0.213 0.000 1.117 74 T CA -0.726 61.454 62.100 0.133 0.000 1.006 74 T CB 1.012 69.931 68.868 0.085 0.000 1.191 74 T HN 0.770 nan 8.240 nan 0.000 0.508 75 N N -0.571 118.234 118.700 0.175 0.000 2.721 75 N HA -0.180 4.533 4.740 -0.045 0.000 0.249 75 N C -1.032 174.612 175.510 0.224 0.000 1.072 75 N CA 0.650 53.799 53.050 0.165 0.000 0.710 75 N CB -1.510 37.053 38.487 0.127 0.000 0.993 75 N HN 0.686 nan 8.380 nan 0.000 0.547 76 F N 0.222 120.215 119.950 0.072 0.000 2.520 76 F HA 0.636 5.135 4.527 -0.046 0.000 0.322 76 F C -1.550 174.246 175.800 -0.006 0.000 1.103 76 F CA -1.772 56.271 58.000 0.073 0.000 0.926 76 F CB 1.559 40.626 39.000 0.113 0.000 1.154 76 F HN -0.086 nan 8.300 nan 0.000 0.453 77 P HA 0.109 nan 4.420 nan 0.000 0.261 77 P C 0.470 177.603 177.300 -0.278 0.000 1.268 77 P CA 0.862 63.392 63.100 -0.950 0.000 0.833 77 P CB -0.025 31.067 31.700 -1.012 0.000 1.231 78 H N 0.026 119.064 119.070 -0.053 0.000 2.502 78 H HA 0.176 4.705 4.556 -0.046 0.000 0.283 78 H C 1.157 176.476 175.328 -0.015 0.000 1.015 78 H CA 0.355 56.400 56.048 -0.005 0.000 1.298 78 H CB -0.257 29.494 29.762 -0.019 0.000 1.411 78 H HN 0.182 nan 8.280 nan 0.000 0.556 79 G N 1.621 110.500 108.800 0.132 0.000 2.314 79 G HA2 -0.287 3.647 3.960 -0.045 0.000 0.292 79 G HA3 -0.287 3.647 3.960 -0.045 0.000 0.292 79 G C -0.464 174.396 174.900 -0.068 0.000 1.059 79 G CA -0.010 45.124 45.100 0.057 0.000 0.982 79 G HN 0.296 nan 8.290 nan 0.000 0.505 80 N N -0.200 118.496 118.700 -0.006 0.000 2.326 80 N HA 0.250 4.963 4.740 -0.045 0.000 0.239 80 N C 1.112 176.585 175.510 -0.061 0.000 1.301 80 N CA -0.171 52.855 53.050 -0.039 0.000 0.909 80 N CB 0.362 38.853 38.487 0.007 0.000 1.156 80 N HN 0.204 nan 8.380 nan 0.000 0.462 81 D N -0.786 119.574 120.400 -0.067 0.000 2.277 81 D HA -0.072 4.541 4.640 -0.045 0.000 0.208 81 D C -0.212 176.058 176.300 -0.050 0.000 0.962 81 D CA 0.810 54.767 54.000 -0.071 0.000 0.865 81 D CB -0.005 40.759 40.800 -0.060 0.000 0.939 81 D HN 0.411 nan 8.370 nan 0.000 0.510 82 D N 0.564 120.947 120.400 -0.029 0.000 2.346 82 D HA 0.012 4.625 4.640 -0.045 0.000 0.260 82 D C 1.200 177.491 176.300 -0.015 0.000 1.252 82 D CA 0.001 53.991 54.000 -0.017 0.000 0.895 82 D CB 0.572 41.368 40.800 -0.005 0.000 1.097 82 D HN 0.127 nan 8.370 nan 0.000 0.489 83 I N 2.837 123.396 120.570 -0.018 0.000 2.439 83 I HA -0.200 3.943 4.170 -0.045 0.000 0.251 83 I C 1.749 177.862 176.117 -0.007 0.000 1.139 83 I CA 0.420 61.710 61.300 -0.017 0.000 1.438 83 I CB 0.064 38.053 38.000 -0.018 0.000 1.085 83 I HN 0.324 nan 8.210 nan 0.000 0.427 84 D N 1.256 121.654 120.400 -0.004 0.000 2.117 84 D HA -0.156 4.457 4.640 -0.045 0.000 0.197 84 D C 2.289 178.591 176.300 0.003 0.000 0.987 84 D CA 1.471 55.470 54.000 -0.002 0.000 0.829 84 D CB -0.108 40.691 40.800 -0.002 0.000 0.961 84 D HN 0.353 nan 8.370 nan 0.000 0.460 85 I N 1.320 121.894 120.570 0.006 0.000 2.202 85 I HA -0.226 3.917 4.170 -0.045 0.000 0.242 85 I C 2.614 178.745 176.117 0.022 0.000 1.091 85 I CA 0.914 62.223 61.300 0.015 0.000 1.368 85 I CB -0.294 37.719 38.000 0.020 0.000 1.058 85 I HN -0.090 nan 8.210 nan 0.000 0.410 86 A N 0.795 123.628 122.820 0.021 0.000 1.908 86 A HA -0.240 4.053 4.320 -0.045 0.000 0.218 86 A C 2.257 179.855 177.584 0.024 0.000 1.181 86 A CA 1.691 53.746 52.037 0.030 0.000 0.627 86 A CB -0.813 18.200 19.000 0.021 0.000 0.818 86 A HN 0.394 nan 8.150 nan 0.000 0.445 87 L N -0.401 120.828 121.223 0.010 0.000 2.056 87 L HA 0.010 4.323 4.340 -0.045 0.000 0.207 87 L C 2.676 179.548 176.870 0.004 0.000 1.078 87 L CA 2.129 56.971 54.840 0.005 0.000 0.749 87 L CB -0.856 41.201 42.059 -0.003 0.000 0.901 87 L HN 0.334 nan 8.230 nan 0.000 0.433 88 A N -0.697 122.125 122.820 0.004 0.000 1.902 88 A HA -0.237 4.056 4.320 -0.045 0.000 0.217 88 A C 2.154 179.741 177.584 0.005 0.000 1.181 88 A CA 1.881 53.917 52.037 -0.002 0.000 0.623 88 A CB -0.657 18.341 19.000 -0.002 0.000 0.818 88 A HN 0.614 nan 8.150 nan 0.000 0.443 89 E N -0.912 119.302 120.200 0.023 0.000 2.077 89 E HA -0.133 4.190 4.350 -0.045 0.000 0.193 89 E C 2.065 178.688 176.600 0.040 0.000 0.989 89 E CA 1.589 58.014 56.400 0.041 0.000 0.800 89 E CB -0.322 29.415 29.700 0.061 0.000 0.746 89 E HN 0.605 nan 8.360 nan 0.000 0.452 90 T N 0.804 115.376 114.554 0.030 0.000 2.746 90 T HA -0.119 4.204 4.350 -0.045 0.000 0.267 90 T C 1.793 176.499 174.700 0.011 0.000 1.039 90 T CA 0.996 63.111 62.100 0.025 0.000 1.142 90 T CB -0.122 68.760 68.868 0.022 0.000 0.866 90 T HN 0.120 nan 8.240 nan 0.000 0.444 91 R N 0.954 121.452 120.500 -0.003 0.000 2.096 91 R HA 0.022 4.335 4.340 -0.045 0.000 0.235 91 R C 2.788 179.063 176.300 -0.043 0.000 1.127 91 R CA 1.264 57.351 56.100 -0.022 0.000 0.968 91 R CB -0.435 29.848 30.300 -0.028 0.000 0.861 91 R HN 0.358 nan 8.270 nan 0.000 0.440 92 A N 1.274 124.067 122.820 -0.045 0.000 1.898 92 A HA -0.074 4.219 4.320 -0.045 0.000 0.216 92 A C 2.385 179.954 177.584 -0.025 0.000 1.181 92 A CA 1.533 53.504 52.037 -0.109 0.000 0.620 92 A CB -0.587 18.365 19.000 -0.081 0.000 0.819 92 A HN 0.381 nan 8.150 nan 0.000 0.442 93 A N 0.082 122.958 122.820 0.094 0.000 1.908 93 A HA -0.121 4.172 4.320 -0.045 0.000 0.218 93 A C 2.114 179.753 177.584 0.091 0.000 1.181 93 A CA 1.595 53.724 52.037 0.154 0.000 0.627 93 A CB -0.649 18.389 19.000 0.064 0.000 0.818 93 A HN 0.505 nan 8.150 nan 0.000 0.445 94 I N -0.258 120.329 120.570 0.029 0.000 2.163 94 I HA -0.306 3.837 4.170 -0.045 0.000 0.243 94 I C 2.966 179.081 176.117 -0.003 0.000 1.085 94 I CA 1.182 62.487 61.300 0.008 0.000 1.347 94 I CB -0.343 37.653 38.000 -0.006 0.000 1.044 94 I HN 0.360 nan 8.210 nan 0.000 0.408 95 A N -0.094 122.697 122.820 -0.049 0.000 1.933 95 A HA -0.230 4.063 4.320 -0.045 0.000 0.218 95 A C 2.118 179.659 177.584 -0.072 0.000 1.175 95 A CA 1.430 53.410 52.037 -0.096 0.000 0.628 95 A CB -0.935 17.957 19.000 -0.181 0.000 0.814 95 A HN 0.411 nan 8.150 nan 0.000 0.444 96 Y N -0.792 119.480 120.300 -0.046 0.000 2.333 96 Y HA 0.150 4.673 4.550 -0.045 0.000 0.290 96 Y C 2.028 177.899 175.900 -0.048 0.000 1.144 96 Y CA 0.905 58.973 58.100 -0.053 0.000 1.228 96 Y CB -0.156 38.265 38.460 -0.065 0.000 0.985 96 Y HN 0.493 nan 8.280 nan 0.000 0.542 97 G N -1.415 107.450 108.800 0.107 0.000 2.151 97 G HA2 -0.033 3.900 3.960 -0.045 0.000 0.140 97 G HA3 -0.033 3.900 3.960 -0.045 0.000 0.140 97 G C 0.182 175.091 174.900 0.016 0.000 1.020 97 G CA -0.387 44.739 45.100 0.044 0.000 0.688 97 G HN 0.532 nan 8.290 nan 0.000 0.500 98 A N 0.242 123.072 122.820 0.016 0.000 2.531 98 A HA 0.473 4.766 4.320 -0.045 0.000 0.236 98 A C 1.245 178.813 177.584 -0.027 0.000 1.062 98 A CA 1.054 53.077 52.037 -0.025 0.000 0.760 98 A CB 0.309 19.292 19.000 -0.029 0.000 0.995 98 A HN 0.217 nan 8.150 nan 0.000 0.501 99 D N 1.219 121.592 120.400 -0.046 0.000 2.213 99 D HA 0.136 4.749 4.640 -0.045 0.000 0.205 99 D C 0.897 177.177 176.300 -0.032 0.000 0.961 99 D CA 1.687 55.663 54.000 -0.039 0.000 0.853 99 D CB 0.244 41.011 40.800 -0.054 0.000 0.967 99 D HN 0.692 nan 8.370 nan 0.000 0.496 100 G N -0.116 108.654 108.800 -0.050 0.000 2.667 100 G HA2 0.500 4.433 3.960 -0.045 0.000 0.298 100 G HA3 0.500 4.433 3.960 -0.045 0.000 0.298 100 G C -1.396 173.490 174.900 -0.024 0.000 1.377 100 G CA -0.343 44.740 45.100 -0.028 0.000 0.964 100 G HN -0.069 nan 8.290 nan 0.000 0.493 101 V N 0.737 120.658 119.914 0.011 0.000 2.487 101 V HA 0.729 4.822 4.120 -0.045 0.000 0.298 101 V C 0.215 176.348 176.094 0.065 0.000 1.028 101 V CA -0.759 61.554 62.300 0.022 0.000 0.860 101 V CB 1.656 33.492 31.823 0.022 0.000 0.991 101 V HN 1.177 nan 8.190 nan 0.000 0.427 102 A N 4.635 127.519 122.820 0.107 0.000 2.280 102 A HA 0.710 5.003 4.320 -0.045 0.000 0.320 102 A C -0.517 177.163 177.584 0.159 0.000 1.366 102 A CA -0.403 51.714 52.037 0.134 0.000 0.938 102 A CB 1.102 20.201 19.000 0.164 0.000 1.157 102 A HN 0.800 nan 8.150 nan 0.000 0.536 103 V N 4.414 124.418 119.914 0.151 0.000 2.481 103 V HA 0.413 4.507 4.120 -0.045 0.000 0.286 103 V C -0.015 176.214 176.094 0.225 0.000 1.042 103 V CA -0.320 62.083 62.300 0.173 0.000 0.928 103 V CB 1.669 33.565 31.823 0.122 0.000 0.986 103 V HN 0.618 nan 8.190 nan 0.000 0.462 104 V N 7.769 127.839 119.914 0.260 0.000 2.455 104 V HA 0.201 4.294 4.120 -0.045 0.000 0.273 104 V C 0.186 176.450 176.094 0.284 0.000 1.045 104 V CA -0.265 62.210 62.300 0.292 0.000 0.976 104 V CB 0.654 32.649 31.823 0.287 0.000 0.993 104 V HN 0.761 nan 8.190 nan 0.000 0.475 105 F N 8.609 128.669 119.950 0.184 0.000 2.553 105 F HA 0.246 4.752 4.527 -0.036 0.000 0.356 105 F C -1.490 174.415 175.800 0.174 0.000 1.142 105 F CA -1.627 56.472 58.000 0.166 0.000 1.322 105 F CB 0.812 39.916 39.000 0.174 0.000 1.126 105 F HN 0.362 nan 8.300 nan 0.000 0.599 106 P HA 0.010 nan 4.420 nan 0.000 0.244 106 P C -0.456 176.851 177.300 0.011 0.000 1.769 106 P CA 0.184 63.164 63.100 -0.200 0.000 1.102 106 P CB -0.832 30.692 31.700 -0.294 0.000 1.937 107 Y N 1.764 122.237 120.300 0.289 0.000 2.314 107 Y HA 0.026 4.549 4.550 -0.045 0.000 0.293 107 Y C 2.172 178.183 175.900 0.186 0.000 1.129 107 Y CA 0.433 58.746 58.100 0.355 0.000 1.201 107 Y CB -0.955 37.666 38.460 0.267 0.000 0.999 107 Y HN -0.056 nan 8.280 nan 0.000 0.541 108 R N 0.966 121.290 120.500 -0.294 0.000 2.092 108 R HA -0.056 4.257 4.340 -0.045 0.000 0.231 108 R C 2.623 178.911 176.300 -0.021 0.000 1.119 108 R CA 1.132 57.160 56.100 -0.120 0.000 0.970 108 R CB -0.516 29.637 30.300 -0.245 0.000 0.864 108 R HN 0.527 nan 8.270 nan 0.000 0.440 109 A N 1.192 123.987 122.820 -0.042 0.000 1.902 109 A HA -0.168 4.125 4.320 -0.045 0.000 0.217 109 A C 2.063 179.686 177.584 0.066 0.000 1.181 109 A CA 1.121 53.155 52.037 -0.005 0.000 0.623 109 A CB -0.473 18.500 19.000 -0.044 0.000 0.818 109 A HN 0.244 nan 8.150 nan 0.000 0.443 110 L N -0.555 120.759 121.223 0.152 0.000 2.046 110 L HA -0.115 4.198 4.340 -0.045 0.000 0.208 110 L C 2.458 179.419 176.870 0.151 0.000 1.077 110 L CA 2.155 57.122 54.840 0.212 0.000 0.747 110 L CB -0.499 41.791 42.059 0.386 0.000 0.896 110 L HN 0.442 nan 8.230 nan 0.000 0.432 111 M N -0.934 118.757 119.600 0.151 0.000 2.267 111 M HA -0.151 4.302 4.480 -0.045 0.000 0.263 111 M C 1.934 178.279 176.300 0.077 0.000 1.063 111 M CA 1.621 56.991 55.300 0.116 0.000 1.090 111 M CB -0.463 32.217 32.600 0.133 0.000 1.392 111 M HN 0.427 nan 8.290 nan 0.000 0.422 112 A N -0.592 122.265 122.820 0.062 0.000 2.251 112 A HA 0.421 4.714 4.320 -0.045 0.000 0.209 112 A C 1.633 179.242 177.584 0.041 0.000 1.187 112 A CA 0.754 52.816 52.037 0.040 0.000 0.823 112 A CB -0.494 18.520 19.000 0.023 0.000 0.846 112 A HN 0.629 nan 8.150 nan 0.000 0.486 113 G N -0.725 108.108 108.800 0.055 0.000 2.179 113 G HA2 -0.215 3.718 3.960 -0.045 0.000 0.220 113 G HA3 -0.215 3.718 3.960 -0.045 0.000 0.220 113 G C -0.045 174.886 174.900 0.053 0.000 0.990 113 G CA 0.078 45.208 45.100 0.051 0.000 0.646 113 G HN 0.516 nan 8.290 nan 0.000 0.517 114 N N 1.116 119.851 118.700 0.058 0.000 2.500 114 N HA 0.367 5.080 4.740 -0.045 0.000 0.236 114 N C 1.100 176.660 175.510 0.084 0.000 1.022 114 N CA -0.107 52.974 53.050 0.052 0.000 0.935 114 N CB 0.715 39.219 38.487 0.028 0.000 1.147 114 N HN 0.524 nan 8.380 nan 0.000 0.512 115 E N 1.590 121.845 120.200 0.091 0.000 2.385 115 E HA -0.118 4.205 4.350 -0.045 0.000 0.194 115 E C 0.830 177.510 176.600 0.133 0.000 1.013 115 E CA 0.366 56.849 56.400 0.138 0.000 0.866 115 E CB 0.422 30.191 29.700 0.115 0.000 0.832 115 E HN 0.527 nan 8.360 nan 0.000 0.500 116 Q N 0.936 120.784 119.800 0.080 0.000 2.096 116 Q HA -0.079 4.235 4.340 -0.045 0.000 0.197 116 Q C 2.089 178.147 176.000 0.097 0.000 0.964 116 Q CA 0.839 56.693 55.803 0.085 0.000 0.838 116 Q CB -0.198 28.565 28.738 0.042 0.000 0.906 116 Q HN 0.179 nan 8.270 nan 0.000 0.444 117 V N -0.087 119.844 119.914 0.027 0.000 2.343 117 V HA -0.158 3.935 4.120 -0.045 0.000 0.247 117 V C 1.876 177.902 176.094 -0.113 0.000 1.051 117 V CA 2.422 64.703 62.300 -0.032 0.000 1.036 117 V CB -0.906 30.879 31.823 -0.063 0.000 0.654 117 V HN 0.555 nan 8.190 nan 0.000 0.451 118 G N -1.378 107.293 108.800 -0.215 0.000 2.422 118 G HA2 -0.308 3.625 3.960 -0.045 0.000 0.218 118 G HA3 -0.308 3.625 3.960 -0.045 0.000 0.218 118 G C 1.529 176.366 174.900 -0.106 0.000 1.146 118 G CA 1.009 45.768 45.100 -0.569 0.000 0.769 118 G HN 0.570 nan 8.290 nan 0.000 0.547 119 F N 1.965 121.914 119.950 -0.001 0.000 2.075 119 F HA -0.078 4.419 4.527 -0.049 0.000 0.297 119 F C 2.243 178.055 175.800 0.019 0.000 1.113 119 F CA 2.060 60.097 58.000 0.062 0.000 1.218 119 F CB -0.075 38.965 39.000 0.067 0.000 0.984 119 F HN 0.091 nan 8.300 nan 0.000 0.472 120 D N 0.378 120.873 120.400 0.159 0.000 2.144 120 D HA -0.169 4.444 4.640 -0.045 0.000 0.200 120 D C 2.306 178.569 176.300 -0.061 0.000 0.978 120 D CA 1.230 55.264 54.000 0.056 0.000 0.833 120 D CB -0.542 40.320 40.800 0.104 0.000 0.961 120 D HN 0.388 nan 8.370 nan 0.000 0.470 121 L N 0.158 121.332 121.223 -0.081 0.000 2.027 121 L HA -0.147 4.166 4.340 -0.045 0.000 0.206 121 L C 2.161 178.979 176.870 -0.087 0.000 1.074 121 L CA 0.914 55.700 54.840 -0.089 0.000 0.745 121 L CB -0.050 41.931 42.059 -0.129 0.000 0.898 121 L HN -0.112 nan 8.230 nan 0.000 0.433 122 V N 0.148 119.998 119.914 -0.106 0.000 2.343 122 V HA -0.322 3.771 4.120 -0.045 0.000 0.247 122 V C 2.546 178.562 176.094 -0.129 0.000 1.051 122 V CA 2.206 64.465 62.300 -0.068 0.000 1.036 122 V CB -0.635 31.187 31.823 -0.001 0.000 0.654 122 V HN 0.483 nan 8.190 nan 0.000 0.451 123 K N 0.288 120.533 120.400 -0.257 0.000 2.057 123 K HA -0.164 4.130 4.320 -0.045 0.000 0.207 123 K C 2.197 178.724 176.600 -0.122 0.000 1.049 123 K CA 1.512 57.642 56.287 -0.262 0.000 0.931 123 K CB -0.337 31.904 32.500 -0.433 0.000 0.714 123 K HN 0.414 nan 8.250 nan 0.000 0.440 124 A N 0.756 123.523 122.820 -0.088 0.000 1.902 124 A HA -0.182 4.111 4.320 -0.045 0.000 0.217 124 A C 2.411 179.977 177.584 -0.031 0.000 1.181 124 A CA 1.727 53.737 52.037 -0.044 0.000 0.623 124 A CB -1.007 17.976 19.000 -0.029 0.000 0.818 124 A HN 0.574 nan 8.150 nan 0.000 0.443 125 C N -0.867 118.416 119.300 -0.029 0.000 2.440 125 C HA -0.015 4.418 4.460 -0.045 0.000 0.278 125 C C 2.682 177.668 174.990 -0.008 0.000 1.295 125 C CA 1.398 60.411 59.018 -0.009 0.000 1.738 125 C CB -0.798 26.947 27.740 0.008 0.000 1.987 125 C HN 0.712 nan 8.230 nan 0.000 0.492 126 K N 2.050 122.437 120.400 -0.021 0.000 2.057 126 K HA -0.099 4.194 4.320 -0.045 0.000 0.207 126 K C 2.112 178.703 176.600 -0.015 0.000 1.049 126 K CA 2.477 58.755 56.287 -0.016 0.000 0.931 126 K CB -0.537 31.944 32.500 -0.033 0.000 0.714 126 K HN 0.517 nan 8.250 nan 0.000 0.440 127 E N 0.281 120.467 120.200 -0.022 0.000 2.085 127 E HA -0.117 4.206 4.350 -0.045 0.000 0.194 127 E C 2.077 178.671 176.600 -0.009 0.000 0.994 127 E CA 1.753 58.145 56.400 -0.014 0.000 0.801 127 E CB -1.113 28.578 29.700 -0.014 0.000 0.743 127 E HN 0.545 nan 8.360 nan 0.000 0.453 128 A N -0.084 122.731 122.820 -0.008 0.000 1.898 128 A HA -0.064 4.229 4.320 -0.045 0.000 0.216 128 A C 2.662 180.244 177.584 -0.003 0.000 1.181 128 A CA 1.558 53.591 52.037 -0.006 0.000 0.620 128 A CB -0.928 18.068 19.000 -0.006 0.000 0.819 128 A HN 0.628 nan 8.150 nan 0.000 0.442 129 C N -1.039 118.261 119.300 0.000 0.000 2.432 129 C HA 0.066 4.499 4.460 -0.045 0.000 0.277 129 C C 3.340 178.332 174.990 0.003 0.000 1.249 129 C CA 0.796 59.817 59.018 0.005 0.000 1.725 129 C CB -1.308 26.440 27.740 0.013 0.000 2.028 129 C HN 0.700 nan 8.230 nan 0.000 0.477 130 A N 0.566 123.387 122.820 0.001 0.000 1.908 130 A HA -0.000 4.293 4.320 -0.045 0.000 0.218 130 A C 2.346 179.929 177.584 -0.001 0.000 1.181 130 A CA 2.134 54.171 52.037 -0.000 0.000 0.627 130 A CB -0.905 18.095 19.000 -0.002 0.000 0.818 130 A HN 0.607 nan 8.150 nan 0.000 0.445 131 A N -0.698 122.121 122.820 -0.003 0.000 2.019 131 A HA 0.231 4.524 4.320 -0.045 0.000 0.219 131 A C 2.069 179.651 177.584 -0.004 0.000 1.164 131 A CA 1.813 53.848 52.037 -0.003 0.000 0.644 131 A CB -0.557 18.440 19.000 -0.005 0.000 0.805 131 A HN 1.165 nan 8.150 nan 0.000 0.449 132 A N -1.345 121.473 122.820 -0.004 0.000 2.423 132 A HA 0.389 4.683 4.320 -0.045 0.000 0.246 132 A C 0.734 178.316 177.584 -0.003 0.000 1.278 132 A CA 0.471 52.505 52.037 -0.005 0.000 0.903 132 A CB -0.497 18.500 19.000 -0.006 0.000 0.997 132 A HN 0.656 nan 8.150 nan 0.000 0.510 133 N N -0.899 117.799 118.700 -0.002 0.000 2.738 133 N HA -0.148 4.565 4.740 -0.045 0.000 0.249 133 N C -0.981 174.529 175.510 0.000 0.000 1.047 133 N CA 0.982 54.031 53.050 -0.002 0.000 0.707 133 N CB -1.595 36.890 38.487 -0.003 0.000 0.937 133 N HN 0.206 nan 8.380 nan 0.000 0.545 134 V N 1.590 121.506 119.914 0.004 0.000 2.448 134 V HA 0.431 4.524 4.120 -0.045 0.000 0.295 134 V C 0.747 176.854 176.094 0.022 0.000 1.025 134 V CA -0.858 61.447 62.300 0.009 0.000 0.859 134 V CB 1.755 33.581 31.823 0.005 0.000 0.988 134 V HN 0.189 nan 8.190 nan 0.000 0.431 135 L N 4.912 126.159 121.223 0.040 0.000 2.380 135 L HA 0.368 4.681 4.340 -0.045 0.000 0.273 135 L C -0.317 176.609 176.870 0.093 0.000 1.138 135 L CA -0.305 54.582 54.840 0.079 0.000 0.832 135 L CB 0.965 43.117 42.059 0.156 0.000 1.124 135 L HN 0.463 nan 8.230 nan 0.000 0.454 136 L N 3.054 124.336 121.223 0.098 0.000 2.265 136 L HA 0.365 4.678 4.340 -0.045 0.000 0.289 136 L C -0.101 176.860 176.870 0.152 0.000 1.033 136 L CA 0.430 55.327 54.840 0.096 0.000 0.814 136 L CB 1.345 43.442 42.059 0.063 0.000 1.203 136 L HN 0.496 nan 8.230 nan 0.000 0.423 137 S N 3.481 119.264 115.700 0.139 0.000 2.541 137 S HA 0.704 5.147 4.470 -0.045 0.000 0.283 137 S C -0.654 174.015 174.600 0.116 0.000 1.196 137 S CA -0.599 57.682 58.200 0.135 0.000 1.062 137 S CB 1.703 64.908 63.200 0.008 0.000 1.009 137 S HN 0.414 nan 8.310 nan 0.000 0.502 138 V N 3.868 123.855 119.914 0.122 0.000 2.444 138 V HA 0.406 4.499 4.120 -0.045 0.000 0.294 138 V C -0.436 175.731 176.094 0.121 0.000 1.022 138 V CA -0.553 61.837 62.300 0.150 0.000 0.850 138 V CB 1.233 33.167 31.823 0.187 0.000 0.992 138 V HN 0.765 nan 8.190 nan 0.000 0.426 139 I N 6.081 126.740 120.570 0.148 0.000 2.312 139 I HA 0.283 4.426 4.170 -0.045 0.000 0.291 139 I C 1.252 177.456 176.117 0.145 0.000 1.031 139 I CA -0.047 61.318 61.300 0.109 0.000 1.293 139 I CB 1.211 39.294 38.000 0.139 0.000 1.403 139 I HN 0.729 nan 8.210 nan 0.000 0.484 140 I N 1.713 122.307 120.570 0.039 0.000 3.783 140 I HA 0.283 4.426 4.170 -0.045 0.000 0.310 140 I C 0.437 176.500 176.117 -0.091 0.000 1.274 140 I CA 0.033 61.325 61.300 -0.014 0.000 1.294 140 I CB 0.011 37.905 38.000 -0.177 0.000 1.051 140 I HN 0.610 nan 8.210 nan 0.000 0.435 141 E N 2.376 122.479 120.200 -0.162 0.000 2.260 141 E HA -0.192 4.132 4.350 -0.045 0.000 0.204 141 E C 1.060 177.484 176.600 -0.294 0.000 1.319 141 E CA 0.759 56.944 56.400 -0.359 0.000 0.679 141 E CB -1.459 27.682 29.700 -0.931 0.000 1.158 141 E HN 0.781 nan 8.360 nan 0.000 0.376 142 T N -2.919 111.553 114.554 -0.138 0.000 2.803 142 T HA -0.164 4.159 4.350 -0.045 0.000 0.269 142 T C 1.899 176.556 174.700 -0.071 0.000 1.052 142 T CA 1.292 63.348 62.100 -0.074 0.000 1.136 142 T CB -0.274 68.591 68.868 -0.004 0.000 0.864 142 T HN 0.437 nan 8.240 nan 0.000 0.467 143 G N 0.882 109.630 108.800 -0.086 0.000 2.443 143 G HA2 -0.089 3.844 3.960 -0.045 0.000 0.219 143 G HA3 -0.089 3.844 3.960 -0.045 0.000 0.219 143 G C 1.683 176.544 174.900 -0.066 0.000 1.131 143 G CA 0.359 45.425 45.100 -0.057 0.000 0.775 143 G HN 0.460 nan 8.290 nan 0.000 0.547 144 E N 0.148 120.265 120.200 -0.139 0.000 2.166 144 E HA 0.124 4.447 4.350 -0.045 0.000 0.192 144 E C 2.709 179.302 176.600 -0.012 0.000 0.967 144 E CA -0.003 56.349 56.400 -0.081 0.000 0.840 144 E CB -0.190 29.416 29.700 -0.157 0.000 0.795 144 E HN 0.396 nan 8.360 nan 0.000 0.470 145 L N 0.945 122.138 121.223 -0.049 0.000 2.017 145 L HA -0.254 4.059 4.340 -0.045 0.000 0.208 145 L C 2.415 179.298 176.870 0.020 0.000 1.073 145 L CA 2.389 57.242 54.840 0.021 0.000 0.745 145 L CB -0.766 41.294 42.059 0.001 0.000 0.894 145 L HN 0.189 nan 8.230 nan 0.000 0.432 146 K N -0.377 120.023 120.400 0.000 0.000 6.796 146 K HA -0.359 3.934 4.320 -0.045 0.000 0.469 146 K C 0.569 177.175 176.600 0.010 0.000 0.368 146 K CA 1.736 58.027 56.287 0.007 0.000 1.945 146 K CB -2.462 30.047 32.500 0.015 0.000 0.693 146 K HN 0.544 nan 8.250 nan 0.000 0.773 147 D N 0.104 120.513 120.400 0.015 0.000 2.350 147 D HA 0.392 5.005 4.640 -0.045 0.000 0.249 147 D C 1.180 177.485 176.300 0.008 0.000 1.119 147 D CA 0.575 54.583 54.000 0.013 0.000 0.886 147 D CB 1.253 42.065 40.800 0.020 0.000 1.195 147 D HN 0.556 nan 8.370 nan 0.000 0.437 148 E N 3.049 123.251 120.200 0.003 0.000 2.070 148 E HA -0.303 4.020 4.350 -0.045 0.000 0.197 148 E C 1.696 178.295 176.600 -0.001 0.000 1.004 148 E CA 1.380 57.779 56.400 -0.002 0.000 0.805 148 E CB -0.094 29.602 29.700 -0.007 0.000 0.744 148 E HN 0.618 nan 8.360 nan 0.000 0.451 149 A N 0.853 123.675 122.820 0.004 0.000 1.933 149 A HA -0.153 4.141 4.320 -0.045 0.000 0.218 149 A C 2.212 179.803 177.584 0.011 0.000 1.175 149 A CA 1.242 53.283 52.037 0.007 0.000 0.628 149 A CB -0.589 18.418 19.000 0.012 0.000 0.814 149 A HN 0.337 nan 8.150 nan 0.000 0.444 150 L N -0.756 120.477 121.223 0.016 0.000 2.109 150 L HA -0.119 4.195 4.340 -0.045 0.000 0.207 150 L C 2.445 179.312 176.870 -0.006 0.000 1.086 150 L CA 0.988 55.841 54.840 0.021 0.000 0.760 150 L CB -0.434 41.649 42.059 0.040 0.000 0.910 150 L HN 0.372 nan 8.230 nan 0.000 0.437 151 I N -0.525 120.038 120.570 -0.011 0.000 2.226 151 I HA -0.299 3.845 4.170 -0.045 0.000 0.245 151 I C 2.758 178.856 176.117 -0.032 0.000 1.100 151 I CA 1.283 62.567 61.300 -0.027 0.000 1.374 151 I CB -0.311 37.682 38.000 -0.011 0.000 1.057 151 I HN 0.206 nan 8.210 nan 0.000 0.413 152 R N 0.572 121.062 120.500 -0.017 0.000 2.081 152 R HA -0.200 4.113 4.340 -0.045 0.000 0.235 152 R C 2.337 178.629 176.300 -0.013 0.000 1.131 152 R CA 1.289 57.382 56.100 -0.012 0.000 0.960 152 R CB -0.310 29.987 30.300 -0.006 0.000 0.856 152 R HN 0.105 nan 8.270 nan 0.000 0.436 153 K N 1.049 121.444 120.400 -0.008 0.000 2.057 153 K HA -0.053 4.240 4.320 -0.045 0.000 0.207 153 K C 1.845 178.425 176.600 -0.033 0.000 1.049 153 K CA 1.698 57.990 56.287 0.007 0.000 0.931 153 K CB -0.370 32.150 32.500 0.033 0.000 0.714 153 K HN 0.142 nan 8.250 nan 0.000 0.440 154 A N -0.135 122.605 122.820 -0.134 0.000 1.933 154 A HA -0.113 4.180 4.320 -0.045 0.000 0.218 154 A C 2.243 179.619 177.584 -0.347 0.000 1.175 154 A CA 2.077 53.854 52.037 -0.434 0.000 0.628 154 A CB -0.765 17.886 19.000 -0.581 0.000 0.814 154 A HN 0.364 nan 8.150 nan 0.000 0.444 155 S N -0.636 114.971 115.700 -0.156 0.000 2.356 155 S HA -0.184 4.259 4.470 -0.045 0.000 0.223 155 S C 1.970 176.572 174.600 0.004 0.000 1.032 155 S CA 1.379 59.546 58.200 -0.055 0.000 1.005 155 S CB -0.304 62.895 63.200 -0.001 0.000 0.867 155 S HN 0.758 nan 8.310 nan 0.000 0.449 156 E N 0.973 121.184 120.200 0.018 0.000 2.051 156 E HA -0.160 4.163 4.350 -0.045 0.000 0.192 156 E C 1.990 178.660 176.600 0.117 0.000 0.991 156 E CA 1.190 57.628 56.400 0.063 0.000 0.799 156 E CB -0.219 29.515 29.700 0.057 0.000 0.748 156 E HN 0.484 nan 8.360 nan 0.000 0.449 157 I N 0.757 121.412 120.570 0.141 0.000 2.179 157 I HA -0.268 3.875 4.170 -0.045 0.000 0.242 157 I C 2.588 178.882 176.117 0.295 0.000 1.088 157 I CA 1.058 62.529 61.300 0.285 0.000 1.357 157 I CB -0.248 37.986 38.000 0.390 0.000 1.051 157 I HN 0.080 nan 8.210 nan 0.000 0.409 158 S N 0.847 116.669 115.700 0.203 0.000 2.370 158 S HA -0.149 4.294 4.470 -0.045 0.000 0.226 158 S C 2.011 176.686 174.600 0.124 0.000 1.033 158 S CA 1.380 59.692 58.200 0.187 0.000 1.011 158 S CB -0.353 62.913 63.200 0.110 0.000 0.852 158 S HN 0.329 nan 8.310 nan 0.000 0.457 159 I N 1.271 121.908 120.570 0.111 0.000 2.202 159 I HA -0.201 3.942 4.170 -0.045 0.000 0.242 159 I C 2.373 178.557 176.117 0.111 0.000 1.091 159 I CA 1.213 62.572 61.300 0.097 0.000 1.368 159 I CB -0.253 37.801 38.000 0.091 0.000 1.058 159 I HN 0.203 nan 8.210 nan 0.000 0.410 160 K N 0.756 121.257 120.400 0.168 0.000 2.152 160 K HA -0.128 4.165 4.320 -0.045 0.000 0.206 160 K C 1.988 178.720 176.600 0.221 0.000 1.048 160 K CA 1.466 57.898 56.287 0.242 0.000 0.933 160 K CB -0.201 32.507 32.500 0.347 0.000 0.721 160 K HN 0.324 nan 8.250 nan 0.000 0.447 161 A N 0.040 122.884 122.820 0.039 0.000 2.208 161 A HA 0.171 4.465 4.320 -0.045 0.000 0.209 161 A C 1.299 178.778 177.584 -0.176 0.000 1.161 161 A CA 0.956 52.764 52.037 -0.381 0.000 0.782 161 A CB 0.008 18.673 19.000 -0.557 0.000 0.816 161 A HN 0.414 nan 8.150 nan 0.000 0.477 162 G N -2.197 106.582 108.800 -0.036 0.000 2.148 162 G HA2 0.220 4.154 3.960 -0.045 0.000 0.157 162 G HA3 0.220 4.154 3.960 -0.045 0.000 0.157 162 G C 0.318 175.223 174.900 0.009 0.000 1.012 162 G CA -0.033 45.060 45.100 -0.013 0.000 0.677 162 G HN 1.447 nan 8.290 nan 0.000 0.506 163 A N 0.315 123.155 122.820 0.034 0.000 2.565 163 A HA 0.456 4.749 4.320 -0.045 0.000 0.237 163 A C 1.217 178.820 177.584 0.031 0.000 1.053 163 A CA 1.110 53.181 52.037 0.057 0.000 0.755 163 A CB 0.279 19.331 19.000 0.087 0.000 0.980 163 A HN 0.247 nan 8.150 nan 0.000 0.506 164 D N 0.087 120.506 120.400 0.031 0.000 2.271 164 D HA 0.100 4.713 4.640 -0.045 0.000 0.206 164 D C -0.528 175.642 176.300 -0.216 0.000 0.967 164 D CA 1.515 55.470 54.000 -0.075 0.000 0.867 164 D CB 0.131 40.906 40.800 -0.042 0.000 0.960 164 D HN 0.629 nan 8.370 nan 0.000 0.509 165 Y N -0.218 120.072 120.300 -0.017 0.000 2.524 165 Y HA 0.385 4.908 4.550 -0.045 0.000 0.347 165 Y C -0.040 175.859 175.900 -0.002 0.000 1.005 165 Y CA -1.349 56.733 58.100 -0.029 0.000 1.025 165 Y CB 1.748 40.152 38.460 -0.092 0.000 1.275 165 Y HN -0.260 nan 8.280 nan 0.000 0.460 166 I N 0.181 120.866 120.570 0.192 0.000 2.441 166 I HA 0.897 5.040 4.170 -0.045 0.000 0.295 166 I C -1.316 174.816 176.117 0.026 0.000 0.994 166 I CA -1.076 60.302 61.300 0.130 0.000 1.144 166 I CB 1.647 39.739 38.000 0.153 0.000 1.314 166 I HN 0.253 nan 8.210 nan 0.000 0.445 167 V N 3.949 123.838 119.914 -0.042 0.000 2.656 167 V HA 0.275 4.368 4.120 -0.045 0.000 0.307 167 V C 1.163 177.188 176.094 -0.114 0.000 1.051 167 V CA -0.032 62.150 62.300 -0.197 0.000 0.893 167 V CB 1.840 33.553 31.823 -0.184 0.000 0.999 167 V HN 0.987 nan 8.190 nan 0.000 0.426 168 T N 0.448 114.908 114.554 -0.156 0.000 2.777 168 T HA 0.009 4.332 4.350 -0.045 0.000 0.266 168 T C 0.666 175.330 174.700 -0.060 0.000 1.040 168 T CA 1.164 63.245 62.100 -0.032 0.000 1.141 168 T CB 0.030 68.915 68.868 0.029 0.000 0.868 168 T HN 0.607 nan 8.240 nan 0.000 0.444 169 S N -0.250 115.398 115.700 -0.087 0.000 2.596 169 S HA 0.473 4.916 4.470 -0.045 0.000 0.270 169 S C 0.853 175.428 174.600 -0.041 0.000 1.155 169 S CA -0.291 57.864 58.200 -0.074 0.000 0.827 169 S CB 1.795 64.956 63.200 -0.066 0.000 1.130 169 S HN 0.507 nan 8.310 nan 0.000 0.467 170 T N -1.539 113.001 114.554 -0.024 0.000 3.043 170 T HA 0.332 4.655 4.350 -0.045 0.000 0.263 170 T C 1.490 176.240 174.700 0.083 0.000 1.094 170 T CA 0.950 63.084 62.100 0.055 0.000 1.127 170 T CB -0.449 68.293 68.868 -0.209 0.000 0.905 170 T HN 1.890 nan 8.240 nan 0.000 0.490 171 G N 1.549 110.353 108.800 0.007 0.000 2.143 171 G HA2 -0.218 3.715 3.960 -0.045 0.000 0.249 171 G HA3 -0.218 3.715 3.960 -0.045 0.000 0.249 171 G C 0.714 175.632 174.900 0.030 0.000 0.981 171 G CA 0.333 45.444 45.100 0.019 0.000 0.665 171 G HN 0.507 nan 8.290 nan 0.000 0.528 172 K N -0.455 119.940 120.400 -0.009 0.000 2.402 172 K HA 0.409 4.702 4.320 -0.045 0.000 0.204 172 K C 0.983 177.582 176.600 -0.002 0.000 1.056 172 K CA 0.869 57.150 56.287 -0.011 0.000 1.069 172 K CB 1.032 33.481 32.500 -0.086 0.000 0.888 172 K HN 0.960 nan 8.250 nan 0.000 0.546 173 V N -3.647 116.263 119.914 -0.008 0.000 3.166 173 V HA 0.679 4.772 4.120 -0.045 0.000 0.317 173 V C 1.365 177.462 176.094 0.006 0.000 1.136 173 V CA -0.482 61.821 62.300 0.006 0.000 1.035 173 V CB 1.384 33.204 31.823 -0.005 0.000 1.110 173 V HN -0.089 nan 8.190 nan 0.000 0.450 174 A N 0.551 123.378 122.820 0.012 0.000 1.940 174 A HA 0.174 4.467 4.320 -0.045 0.000 0.219 174 A C 0.974 178.564 177.584 0.010 0.000 1.176 174 A CA 1.871 53.917 52.037 0.014 0.000 0.631 174 A CB -0.508 18.503 19.000 0.018 0.000 0.814 174 A HN 1.067 nan 8.150 nan 0.000 0.446 175 V N -1.082 118.833 119.914 0.002 0.000 2.487 175 V HA 0.625 4.718 4.120 -0.045 0.000 0.298 175 V C 0.770 176.861 176.094 -0.006 0.000 1.028 175 V CA -0.247 62.056 62.300 0.005 0.000 0.860 175 V CB 1.119 32.946 31.823 0.006 0.000 0.991 175 V HN 0.455 nan 8.190 nan 0.000 0.427 176 G N 2.447 111.253 108.800 0.009 0.000 2.940 176 G HA2 0.707 4.640 3.960 -0.045 0.000 0.164 176 G HA3 0.707 4.640 3.960 -0.045 0.000 0.164 176 G C 0.116 175.038 174.900 0.038 0.000 1.326 176 G CA -0.141 44.961 45.100 0.003 0.000 1.020 176 G HN 1.026 nan 8.290 nan 0.000 0.586 177 A N -0.504 122.348 122.820 0.052 0.000 2.483 177 A HA 0.550 4.844 4.320 -0.045 0.000 0.238 177 A C 0.720 178.443 177.584 0.232 0.000 1.070 177 A CA 0.978 53.105 52.037 0.149 0.000 0.770 177 A CB -0.317 18.762 19.000 0.132 0.000 1.008 177 A HN 1.535 nan 8.150 nan 0.000 0.497 178 T N -1.120 113.600 114.554 0.276 0.000 2.901 178 T HA 0.629 4.953 4.350 -0.045 0.000 0.293 178 T C -2.531 172.282 174.700 0.188 0.000 1.084 178 T CA -1.626 60.620 62.100 0.242 0.000 1.008 178 T CB 1.774 70.708 68.868 0.111 0.000 1.170 178 T HN 0.198 nan 8.240 nan 0.000 0.509 179 P HA -0.036 nan 4.420 nan 0.000 0.220 179 P C 1.326 178.557 177.300 -0.114 0.000 1.148 179 P CA 0.831 63.748 63.100 -0.305 0.000 0.803 179 P CB 0.214 31.712 31.700 -0.337 0.000 0.782 180 E N -0.482 119.691 120.200 -0.045 0.000 2.047 180 E HA -0.134 4.189 4.350 -0.045 0.000 0.191 180 E C 1.803 178.397 176.600 -0.010 0.000 0.987 180 E CA 1.341 57.721 56.400 -0.032 0.000 0.799 180 E CB -0.274 29.416 29.700 -0.016 0.000 0.752 180 E HN 0.080 nan 8.360 nan 0.000 0.449 181 S N 0.483 116.208 115.700 0.041 0.000 2.382 181 S HA -0.152 4.291 4.470 -0.045 0.000 0.228 181 S C 2.000 176.642 174.600 0.070 0.000 1.027 181 S CA 0.951 59.190 58.200 0.066 0.000 0.991 181 S CB -0.232 63.034 63.200 0.110 0.000 0.823 181 S HN 0.473 nan 8.310 nan 0.000 0.469 182 A N 1.913 124.802 122.820 0.116 0.000 1.877 182 A HA -0.103 4.190 4.320 -0.045 0.000 0.216 182 A C 2.354 179.763 177.584 -0.293 0.000 1.186 182 A CA 2.129 54.150 52.037 -0.028 0.000 0.620 182 A CB -1.178 17.968 19.000 0.244 0.000 0.822 182 A HN 0.519 nan 8.150 nan 0.000 0.443 183 R N 0.011 120.413 120.500 -0.163 0.000 2.091 183 R HA -0.036 4.277 4.340 -0.045 0.000 0.238 183 R C 2.077 178.286 176.300 -0.153 0.000 1.136 183 R CA 1.768 57.767 56.100 -0.169 0.000 0.959 183 R CB -1.479 28.744 30.300 -0.128 0.000 0.856 183 R HN 0.652 nan 8.270 nan 0.000 0.437 184 I N 0.333 120.842 120.570 -0.102 0.000 2.179 184 I HA -0.318 3.825 4.170 -0.045 0.000 0.242 184 I C 2.876 178.950 176.117 -0.073 0.000 1.088 184 I CA 2.030 63.287 61.300 -0.073 0.000 1.357 184 I CB -0.268 37.710 38.000 -0.037 0.000 1.051 184 I HN 0.320 nan 8.210 nan 0.000 0.409 185 M N -0.576 118.976 119.600 -0.080 0.000 2.117 185 M HA -0.224 4.229 4.480 -0.045 0.000 0.262 185 M C 2.431 178.687 176.300 -0.073 0.000 1.065 185 M CA 1.891 57.168 55.300 -0.039 0.000 1.114 185 M CB -0.316 32.329 32.600 0.075 0.000 1.361 185 M HN 0.220 nan 8.290 nan 0.000 0.408 186 M N -0.412 119.053 119.600 -0.225 0.000 2.229 186 M HA -0.180 4.273 4.480 -0.045 0.000 0.264 186 M C 1.735 178.020 176.300 -0.025 0.000 1.063 186 M CA 1.521 56.770 55.300 -0.084 0.000 1.114 186 M CB -0.349 32.173 32.600 -0.130 0.000 1.387 186 M HN 0.249 nan 8.290 nan 0.000 0.420 187 E N -0.409 119.725 120.200 -0.109 0.000 2.150 187 E HA -0.142 4.181 4.350 -0.045 0.000 0.193 187 E C 1.976 178.552 176.600 -0.040 0.000 0.985 187 E CA 1.045 57.378 56.400 -0.111 0.000 0.814 187 E CB 0.012 29.641 29.700 -0.118 0.000 0.752 187 E HN 0.304 nan 8.360 nan 0.000 0.466 188 V N 1.308 121.217 119.914 -0.009 0.000 2.358 188 V HA -0.253 3.840 4.120 -0.045 0.000 0.246 188 V C 2.191 178.320 176.094 0.058 0.000 1.047 188 V CA 1.425 63.738 62.300 0.020 0.000 1.035 188 V CB -0.357 31.481 31.823 0.026 0.000 0.658 188 V HN 0.276 nan 8.190 nan 0.000 0.452 189 I N 0.007 120.637 120.570 0.100 0.000 2.163 189 I HA -0.293 3.850 4.170 -0.045 0.000 0.243 189 I C 2.757 178.967 176.117 0.155 0.000 1.085 189 I CA 1.902 63.287 61.300 0.143 0.000 1.347 189 I CB -0.388 37.722 38.000 0.184 0.000 1.044 189 I HN 0.266 nan 8.210 nan 0.000 0.408 190 R N 1.468 122.075 120.500 0.177 0.000 2.070 190 R HA -0.188 4.125 4.340 -0.045 0.000 0.233 190 R C 1.756 178.076 176.300 0.034 0.000 1.137 190 R CA 2.009 58.172 56.100 0.104 0.000 0.945 190 R CB -0.662 29.575 30.300 -0.105 0.000 0.845 190 R HN 0.258 nan 8.270 nan 0.000 0.430 191 D N -0.194 120.210 120.400 0.008 0.000 2.218 191 D HA -0.119 4.494 4.640 -0.045 0.000 0.204 191 D C 1.565 177.877 176.300 0.020 0.000 0.976 191 D CA 1.338 55.338 54.000 -0.000 0.000 0.853 191 D CB -0.056 40.737 40.800 -0.011 0.000 0.939 191 D HN 0.372 nan 8.370 nan 0.000 0.481 192 M N -0.846 118.777 119.600 0.039 0.000 2.561 192 M HA 0.147 4.600 4.480 -0.045 0.000 0.238 192 M C 0.968 177.299 176.300 0.052 0.000 1.131 192 M CA 0.403 55.731 55.300 0.046 0.000 1.046 192 M CB 0.566 33.200 32.600 0.057 0.000 1.532 192 M HN 0.037 nan 8.290 nan 0.000 0.497 193 G N 1.575 110.408 108.800 0.056 0.000 2.198 193 G HA2 -0.204 3.729 3.960 -0.045 0.000 0.257 193 G HA3 -0.204 3.729 3.960 -0.045 0.000 0.257 193 G C 0.326 175.268 174.900 0.070 0.000 1.042 193 G CA 0.353 45.488 45.100 0.058 0.000 0.791 193 G HN 0.585 nan 8.290 nan 0.000 0.502 194 V N -2.928 117.037 119.914 0.084 0.000 3.006 194 V HA 0.515 4.608 4.120 -0.045 0.000 0.357 194 V C 1.472 177.637 176.094 0.117 0.000 1.377 194 V CA 0.780 63.133 62.300 0.090 0.000 1.198 194 V CB 0.338 32.211 31.823 0.082 0.000 1.216 194 V HN 0.252 nan 8.190 nan 0.000 0.520 195 E N 2.514 122.783 120.200 0.114 0.000 2.265 195 E HA -0.182 4.141 4.350 -0.045 0.000 0.196 195 E C 1.900 178.668 176.600 0.281 0.000 0.996 195 E CA 1.523 57.993 56.400 0.116 0.000 0.832 195 E CB -0.538 29.126 29.700 -0.061 0.000 0.756 195 E HN 0.835 nan 8.360 nan 0.000 0.491 196 N N 0.576 119.386 118.700 0.183 0.000 2.376 196 N HA -0.080 4.633 4.740 -0.045 0.000 0.177 196 N C 1.298 176.963 175.510 0.258 0.000 1.024 196 N CA 1.735 54.904 53.050 0.198 0.000 0.893 196 N CB -0.399 38.158 38.487 0.116 0.000 0.980 196 N HN 0.335 nan 8.380 nan 0.000 0.439 197 T N -2.961 111.676 114.554 0.139 0.000 3.001 197 T HA 0.343 4.666 4.350 -0.045 0.000 0.251 197 T C 0.376 175.047 174.700 -0.048 0.000 1.040 197 T CA -0.330 61.787 62.100 0.030 0.000 0.985 197 T CB 0.080 68.963 68.868 0.025 0.000 1.011 197 T HN -0.061 nan 8.240 nan 0.000 0.509 198 V N 1.624 121.553 119.914 0.026 0.000 2.483 198 V HA 0.767 4.860 4.120 -0.045 0.000 0.297 198 V C 0.665 176.773 176.094 0.024 0.000 1.027 198 V CA -0.959 61.326 62.300 -0.024 0.000 0.855 198 V CB 1.252 33.114 31.823 0.064 0.000 0.995 198 V HN 0.506 nan 8.190 nan 0.000 0.424 199 G N 2.523 111.162 108.800 -0.269 0.000 2.535 199 G HA2 0.663 4.597 3.960 -0.045 0.000 0.303 199 G HA3 0.663 4.597 3.960 -0.045 0.000 0.303 199 G C -1.465 173.577 174.900 0.236 0.000 1.237 199 G CA -0.384 44.633 45.100 -0.138 0.000 0.986 199 G HN 0.520 nan 8.290 nan 0.000 0.494 200 F N -0.279 119.735 119.950 0.106 0.000 2.540 200 F HA 0.723 5.234 4.527 -0.028 0.000 0.317 200 F C -0.826 174.745 175.800 -0.382 0.000 1.104 200 F CA -1.458 56.535 58.000 -0.012 0.000 0.913 200 F CB 1.751 40.819 39.000 0.114 0.000 1.170 200 F HN 0.241 nan 8.300 nan 0.000 0.450 201 I N 7.756 127.468 120.570 -1.430 0.000 2.497 201 I HA 0.330 4.473 4.170 -0.045 0.000 0.284 201 I C -2.621 172.695 176.117 -1.335 0.000 1.060 201 I CA -1.945 58.578 61.300 -1.295 0.000 1.071 201 I CB 2.216 39.731 38.000 -0.808 0.000 1.216 201 I HN 0.352 nan 8.210 nan 0.000 0.442 202 P HA 0.289 nan 4.420 nan 0.000 0.285 202 P C -0.820 176.253 177.300 -0.378 0.000 1.259 202 P CA -0.288 62.491 63.100 -0.536 0.000 0.794 202 P CB 2.109 33.614 31.700 -0.324 0.000 0.940 203 V N 2.336 122.094 119.914 -0.260 0.000 2.709 203 V HA 0.622 4.715 4.120 -0.045 0.000 0.308 203 V C 1.039 177.064 176.094 -0.114 0.000 1.062 203 V CA 0.277 62.459 62.300 -0.197 0.000 0.901 203 V CB 1.256 32.953 31.823 -0.210 0.000 1.003 203 V HN 0.880 nan 8.190 nan 0.000 0.425 204 G N 3.416 112.164 108.800 -0.088 0.000 2.136 204 G HA2 -0.095 3.838 3.960 -0.045 0.000 0.242 204 G HA3 -0.095 3.838 3.960 -0.045 0.000 0.242 204 G C 0.637 175.525 174.900 -0.020 0.000 0.989 204 G CA 0.387 45.461 45.100 -0.043 0.000 0.682 204 G HN 1.686 nan 8.290 nan 0.000 0.522 205 G N -1.462 107.317 108.800 -0.035 0.000 4.399 205 G HA2 0.494 4.427 3.960 -0.045 0.000 0.268 205 G HA3 0.494 4.427 3.960 -0.045 0.000 0.268 205 G C -0.213 174.682 174.900 -0.009 0.000 1.038 205 G CA 0.646 45.758 45.100 0.019 0.000 0.811 205 G HN 1.073 nan 8.290 nan 0.000 0.408 206 V N 1.454 121.311 119.914 -0.095 0.000 2.305 206 V HA 0.440 4.533 4.120 -0.045 0.000 0.275 206 V C 0.602 176.640 176.094 -0.093 0.000 1.020 206 V CA -0.616 61.613 62.300 -0.118 0.000 0.811 206 V CB 0.916 32.604 31.823 -0.226 0.000 1.031 206 V HN 0.295 nan 8.190 nan 0.000 0.439 207 R N 1.533 122.005 120.500 -0.047 0.000 2.394 207 R HA 0.203 4.516 4.340 -0.045 0.000 0.220 207 R C 0.693 176.964 176.300 -0.049 0.000 0.887 207 R CA 0.386 56.459 56.100 -0.045 0.000 1.034 207 R CB 1.224 31.513 30.300 -0.017 0.000 1.179 207 R HN 0.717 nan 8.270 nan 0.000 0.561 208 T N -3.669 110.859 114.554 -0.043 0.000 2.916 208 T HA 0.571 4.894 4.350 -0.045 0.000 0.292 208 T C 1.101 175.763 174.700 -0.063 0.000 1.064 208 T CA -0.353 61.723 62.100 -0.040 0.000 1.011 208 T CB 2.250 71.112 68.868 -0.010 0.000 1.152 208 T HN -0.045 nan 8.240 nan 0.000 0.510 209 A N 0.654 123.440 122.820 -0.057 0.000 1.940 209 A HA -0.082 4.211 4.320 -0.045 0.000 0.219 209 A C 2.036 179.604 177.584 -0.027 0.000 1.176 209 A CA 2.005 54.005 52.037 -0.061 0.000 0.631 209 A CB -1.148 17.827 19.000 -0.041 0.000 0.814 209 A HN 0.923 nan 8.150 nan 0.000 0.446 210 E N 0.510 120.709 120.200 -0.002 0.000 2.077 210 E HA -0.151 4.173 4.350 -0.045 0.000 0.193 210 E C 1.607 178.244 176.600 0.062 0.000 0.989 210 E CA 1.392 57.807 56.400 0.025 0.000 0.800 210 E CB -0.236 29.478 29.700 0.023 0.000 0.746 210 E HN 0.591 nan 8.360 nan 0.000 0.452 211 D N 0.095 120.539 120.400 0.073 0.000 2.097 211 D HA -0.137 4.476 4.640 -0.045 0.000 0.195 211 D C 1.875 178.332 176.300 0.261 0.000 0.989 211 D CA 1.570 55.678 54.000 0.181 0.000 0.827 211 D CB -0.412 40.476 40.800 0.147 0.000 0.966 211 D HN 0.214 nan 8.370 nan 0.000 0.456 212 A N 0.840 123.683 122.820 0.038 0.000 1.933 212 A HA -0.246 4.047 4.320 -0.045 0.000 0.218 212 A C 2.141 179.837 177.584 0.186 0.000 1.175 212 A CA 1.822 53.819 52.037 -0.067 0.000 0.628 212 A CB -0.713 17.991 19.000 -0.493 0.000 0.814 212 A HN 0.265 nan 8.150 nan 0.000 0.444 213 Q N -0.300 119.568 119.800 0.113 0.000 2.084 213 Q HA -0.208 4.105 4.340 -0.045 0.000 0.202 213 Q C 2.302 178.390 176.000 0.147 0.000 0.978 213 Q CA 2.264 58.134 55.803 0.112 0.000 0.844 213 Q CB -0.140 28.634 28.738 0.060 0.000 0.898 213 Q HN 0.524 nan 8.270 nan 0.000 0.426 214 K N -0.642 119.852 120.400 0.156 0.000 2.057 214 K HA -0.163 4.130 4.320 -0.045 0.000 0.207 214 K C 1.871 178.530 176.600 0.098 0.000 1.049 214 K CA 1.635 57.971 56.287 0.083 0.000 0.931 214 K CB -0.770 31.742 32.500 0.021 0.000 0.714 214 K HN 0.574 nan 8.250 nan 0.000 0.440 215 Y N 0.638 121.078 120.300 0.233 0.000 2.200 215 Y HA 0.064 4.587 4.550 -0.045 0.000 0.290 215 Y C 2.234 178.285 175.900 0.253 0.000 1.137 215 Y CA 1.786 60.084 58.100 0.329 0.000 1.163 215 Y CB -0.145 38.653 38.460 0.565 0.000 0.988 215 Y HN 0.036 nan 8.280 nan 0.000 0.518 216 L N -0.909 120.530 121.223 0.360 0.000 2.083 216 L HA -0.237 4.076 4.340 -0.045 0.000 0.209 216 L C 2.653 179.569 176.870 0.077 0.000 1.083 216 L CA 0.939 55.835 54.840 0.094 0.000 0.752 216 L CB -0.735 41.390 42.059 0.110 0.000 0.899 216 L HN 0.241 nan 8.230 nan 0.000 0.433 217 A N 0.404 123.279 122.820 0.091 0.000 1.940 217 A HA -0.209 4.084 4.320 -0.045 0.000 0.219 217 A C 2.184 179.783 177.584 0.026 0.000 1.176 217 A CA 1.625 53.689 52.037 0.045 0.000 0.631 217 A CB -0.643 18.373 19.000 0.028 0.000 0.814 217 A HN 0.385 nan 8.150 nan 0.000 0.446 218 I N -0.398 120.193 120.570 0.035 0.000 2.202 218 I HA -0.264 3.879 4.170 -0.045 0.000 0.242 218 I C 2.987 179.122 176.117 0.030 0.000 1.091 218 I CA 1.025 62.325 61.300 -0.001 0.000 1.368 218 I CB -0.416 37.576 38.000 -0.014 0.000 1.058 218 I HN 0.353 nan 8.210 nan 0.000 0.410 219 A N 0.689 123.593 122.820 0.141 0.000 1.883 219 A HA -0.248 4.045 4.320 -0.045 0.000 0.217 219 A C 1.955 179.654 177.584 0.191 0.000 1.186 219 A CA 2.202 54.400 52.037 0.269 0.000 0.624 219 A CB -0.635 18.566 19.000 0.335 0.000 0.822 219 A HN 0.347 nan 8.150 nan 0.000 0.444 220 D N -0.772 119.695 120.400 0.112 0.000 2.117 220 D HA -0.124 4.489 4.640 -0.045 0.000 0.197 220 D C 1.916 178.221 176.300 0.010 0.000 0.987 220 D CA 1.604 55.653 54.000 0.082 0.000 0.829 220 D CB -0.336 40.497 40.800 0.054 0.000 0.961 220 D HN 0.596 nan 8.370 nan 0.000 0.460 221 E N 0.576 120.756 120.200 -0.033 0.000 2.077 221 E HA -0.106 4.217 4.350 -0.045 0.000 0.193 221 E C 2.060 178.550 176.600 -0.183 0.000 0.989 221 E CA 0.917 57.264 56.400 -0.089 0.000 0.800 221 E CB -0.290 29.357 29.700 -0.089 0.000 0.746 221 E HN 0.265 nan 8.360 nan 0.000 0.452 222 L N -1.361 119.687 121.223 -0.291 0.000 2.209 222 L HA 0.069 4.382 4.340 -0.045 0.000 0.207 222 L C 1.267 177.629 176.870 -0.846 0.000 1.094 222 L CA 0.561 55.020 54.840 -0.634 0.000 0.790 222 L CB -0.028 41.485 42.059 -0.909 0.000 0.932 222 L HN 0.121 nan 8.230 nan 0.000 0.447 223 F N -0.687 119.102 119.950 -0.268 0.000 2.767 223 F HA 0.454 4.956 4.527 -0.041 0.000 0.323 223 F C 1.065 176.793 175.800 -0.119 0.000 1.091 223 F CA 0.026 57.823 58.000 -0.339 0.000 1.192 223 F CB 0.554 39.067 39.000 -0.811 0.000 1.056 223 F HN 0.002 nan 8.300 nan 0.000 0.571 224 G N 0.603 109.455 108.800 0.086 0.000 2.675 224 G HA2 0.135 4.068 3.960 -0.045 0.000 0.686 224 G HA3 0.135 4.068 3.960 -0.045 0.000 0.686 224 G C 0.649 175.643 174.900 0.156 0.000 1.215 224 G CA -0.548 44.611 45.100 0.098 0.000 0.777 224 G HN 0.429 nan 8.290 nan 0.000 0.638 225 A N 0.319 123.202 122.820 0.105 0.000 2.019 225 A HA 0.065 4.358 4.320 -0.045 0.000 0.219 225 A C 2.040 179.695 177.584 0.118 0.000 1.164 225 A CA 2.502 54.600 52.037 0.101 0.000 0.644 225 A CB -0.342 18.695 19.000 0.062 0.000 0.805 225 A HN 1.531 nan 8.150 nan 0.000 0.449 226 D N -2.636 117.840 120.400 0.126 0.000 2.349 226 D HA -0.112 4.502 4.640 -0.045 0.000 0.215 226 D C 1.419 177.793 176.300 0.122 0.000 1.016 226 D CA 0.302 54.362 54.000 0.101 0.000 0.870 226 D CB -0.618 40.224 40.800 0.071 0.000 0.917 226 D HN 0.644 nan 8.370 nan 0.000 0.524 227 W N 1.953 123.245 121.300 -0.014 0.000 2.409 227 W HA 0.239 4.886 4.660 -0.021 0.000 0.299 227 W C 1.202 177.696 176.519 -0.041 0.000 1.203 227 W CA 1.387 58.683 57.345 -0.082 0.000 1.298 227 W CB -0.082 29.347 29.460 -0.053 0.000 1.127 227 W HN -0.020 nan 8.180 nan 0.000 0.528 228 A N 2.297 125.170 122.820 0.089 0.000 3.051 228 A HA 0.145 4.438 4.320 -0.045 0.000 0.257 228 A C -0.284 177.255 177.584 -0.076 0.000 1.785 228 A CA 0.442 52.431 52.037 -0.080 0.000 1.420 228 A CB -1.873 17.103 19.000 -0.039 0.000 1.063 228 A HN 0.395 nan 8.150 nan 0.000 0.630 229 D N -0.116 120.214 120.400 -0.117 0.000 2.478 229 D HA 0.481 5.094 4.640 -0.045 0.000 0.269 229 D C 1.212 177.510 176.300 -0.005 0.000 1.232 229 D CA -0.085 53.899 54.000 -0.027 0.000 1.059 229 D CB 0.481 41.277 40.800 -0.007 0.000 1.104 229 D HN 0.067 nan 8.370 nan 0.000 0.566 230 A N -0.500 122.335 122.820 0.025 0.000 1.972 230 A HA -0.189 4.104 4.320 -0.045 0.000 0.219 230 A C 2.098 179.716 177.584 0.056 0.000 1.169 230 A CA 1.909 53.980 52.037 0.056 0.000 0.635 230 A CB -0.754 18.288 19.000 0.069 0.000 0.810 230 A HN 0.455 nan 8.150 nan 0.000 0.446 231 R N -0.596 119.862 120.500 -0.071 0.000 2.189 231 R HA -0.066 4.247 4.340 -0.045 0.000 0.218 231 R C 0.946 176.812 176.300 -0.722 0.000 1.074 231 R CA 1.787 57.701 56.100 -0.310 0.000 0.991 231 R CB -0.611 29.427 30.300 -0.437 0.000 0.883 231 R HN 0.688 nan 8.270 nan 0.000 0.457 232 H N -3.149 115.701 119.070 -0.366 0.000 2.827 232 H HA 0.293 4.821 4.556 -0.047 0.000 0.269 232 H C -1.026 174.033 175.328 -0.448 0.000 1.031 232 H CA 0.134 55.772 56.048 -0.683 0.000 1.202 232 H CB 0.539 29.428 29.762 -1.455 0.000 1.511 232 H HN 0.061 nan 8.280 nan 0.000 0.517 233 Y N 0.410 120.597 120.300 -0.188 0.000 2.482 233 Y HA 0.610 5.131 4.550 -0.050 0.000 0.334 233 Y C -1.617 174.151 175.900 -0.221 0.000 1.091 233 Y CA -1.052 56.959 58.100 -0.149 0.000 1.027 233 Y CB 1.430 39.797 38.460 -0.154 0.000 1.306 233 Y HN 0.050 nan 8.280 nan 0.000 0.446 234 A N 4.057 126.522 122.820 -0.591 0.000 2.572 234 A HA 0.738 5.031 4.320 -0.045 0.000 0.295 234 A C -2.304 174.825 177.584 -0.757 0.000 1.072 234 A CA -0.632 51.036 52.037 -0.616 0.000 0.691 234 A CB 0.924 19.199 19.000 -1.208 0.000 1.291 234 A HN 0.584 nan 8.150 nan 0.000 0.404 235 F N 1.227 121.002 119.950 -0.293 0.000 2.361 235 F HA 0.492 4.994 4.527 -0.042 0.000 0.364 235 F C 1.230 176.838 175.800 -0.321 0.000 1.120 235 F CA -0.021 57.824 58.000 -0.258 0.000 1.102 235 F CB 1.947 40.888 39.000 -0.098 0.000 1.183 235 F HN 0.686 nan 8.300 nan 0.000 0.476 236 G N 2.906 111.565 108.800 -0.234 0.000 2.448 236 G HA2 0.591 4.524 3.960 -0.045 0.000 0.309 236 G HA3 0.591 4.524 3.960 -0.045 0.000 0.309 236 G C -0.636 174.179 174.900 -0.143 0.000 1.027 236 G CA -0.072 44.880 45.100 -0.245 0.000 1.104 236 G HN 0.874 nan 8.290 nan 0.000 0.428 237 A N 1.929 124.706 122.820 -0.071 0.000 2.581 237 A HA 0.900 5.193 4.320 -0.045 0.000 0.290 237 A C 0.107 177.675 177.584 -0.027 0.000 1.119 237 A CA 0.096 52.103 52.037 -0.051 0.000 0.670 237 A CB 1.043 20.013 19.000 -0.050 0.000 1.280 237 A HN 1.567 nan 8.150 nan 0.000 0.425 238 S N -0.867 114.817 115.700 -0.026 0.000 2.702 238 S HA 0.648 5.092 4.470 -0.045 0.000 0.272 238 S C 1.407 175.996 174.600 -0.019 0.000 1.068 238 S CA 0.417 58.609 58.200 -0.014 0.000 0.964 238 S CB 0.375 63.571 63.200 -0.007 0.000 1.307 238 S HN 1.980 nan 8.310 nan 0.000 0.567 239 G N 0.643 109.434 108.800 -0.015 0.000 2.422 239 G HA2 -0.037 3.896 3.960 -0.045 0.000 0.218 239 G HA3 -0.037 3.896 3.960 -0.045 0.000 0.218 239 G C 1.382 176.270 174.900 -0.020 0.000 1.140 239 G CA 0.913 46.004 45.100 -0.015 0.000 0.775 239 G HN 0.597 nan 8.290 nan 0.000 0.545 240 S N 0.117 115.804 115.700 -0.021 0.000 2.355 240 S HA -0.087 4.356 4.470 -0.045 0.000 0.222 240 S C 2.154 176.731 174.600 -0.038 0.000 1.031 240 S CA 1.058 59.243 58.200 -0.024 0.000 0.993 240 S CB -0.258 62.930 63.200 -0.020 0.000 0.859 240 S HN 0.264 nan 8.310 nan 0.000 0.453 241 L N 1.631 122.823 121.223 -0.053 0.000 2.017 241 L HA 0.015 4.328 4.340 -0.045 0.000 0.208 241 L C 2.066 178.890 176.870 -0.076 0.000 1.073 241 L CA 1.466 56.256 54.840 -0.084 0.000 0.745 241 L CB -0.814 41.172 42.059 -0.121 0.000 0.894 241 L HN 0.266 nan 8.230 nan 0.000 0.432 242 L N -0.007 121.183 121.223 -0.054 0.000 2.042 242 L HA -0.116 4.197 4.340 -0.045 0.000 0.210 242 L C 2.502 179.352 176.870 -0.032 0.000 1.076 242 L CA 2.150 56.966 54.840 -0.040 0.000 0.749 242 L CB -1.194 40.852 42.059 -0.022 0.000 0.893 242 L HN 0.310 nan 8.230 nan 0.000 0.432 243 A N -1.817 120.987 122.820 -0.027 0.000 1.933 243 A HA -0.216 4.077 4.320 -0.045 0.000 0.218 243 A C 2.531 180.101 177.584 -0.025 0.000 1.175 243 A CA 1.880 53.904 52.037 -0.021 0.000 0.628 243 A CB -1.060 17.930 19.000 -0.016 0.000 0.814 243 A HN 0.529 nan 8.150 nan 0.000 0.444 244 S N -0.521 115.159 115.700 -0.033 0.000 2.368 244 S HA -0.075 4.368 4.470 -0.045 0.000 0.224 244 S C 1.935 176.511 174.600 -0.039 0.000 1.029 244 S CA 1.315 59.494 58.200 -0.035 0.000 0.988 244 S CB -0.493 62.682 63.200 -0.042 0.000 0.838 244 S HN 0.493 nan 8.310 nan 0.000 0.462 245 L N 0.918 122.109 121.223 -0.052 0.000 2.017 245 L HA -0.088 4.225 4.340 -0.045 0.000 0.208 245 L C 2.472 179.325 176.870 -0.029 0.000 1.073 245 L CA 1.195 56.004 54.840 -0.051 0.000 0.745 245 L CB -0.621 41.398 42.059 -0.066 0.000 0.894 245 L HN 0.330 nan 8.230 nan 0.000 0.432 246 L N 0.220 121.429 121.223 -0.024 0.000 2.083 246 L HA -0.239 4.074 4.340 -0.045 0.000 0.209 246 L C 3.260 180.123 176.870 -0.012 0.000 1.083 246 L CA 1.698 56.529 54.840 -0.014 0.000 0.752 246 L CB -0.933 41.119 42.059 -0.011 0.000 0.899 246 L HN 0.272 nan 8.230 nan 0.000 0.433 247 K N 0.454 120.845 120.400 -0.014 0.000 2.009 247 K HA -0.109 4.184 4.320 -0.045 0.000 0.210 247 K C 2.227 178.821 176.600 -0.010 0.000 1.049 247 K CA 1.592 57.872 56.287 -0.011 0.000 0.929 247 K CB -1.420 31.072 32.500 -0.012 0.000 0.714 247 K HN 0.414 nan 8.250 nan 0.000 0.440 248 A N 0.305 123.117 122.820 -0.013 0.000 2.024 248 A HA 0.177 4.470 4.320 -0.045 0.000 0.220 248 A C 1.559 179.139 177.584 -0.007 0.000 1.164 248 A CA 1.018 53.048 52.037 -0.011 0.000 0.643 248 A CB -0.408 18.583 19.000 -0.015 0.000 0.806 248 A HN 0.483 nan 8.150 nan 0.000 0.451 249 L N 0.000 121.218 121.223 -0.008 0.000 2.949 249 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 249 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 249 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502