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 3dag_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAILGAGC YRTHAAAGIT NFMRACEVAK EVGKPEIALT HSSITYGAEL DATA SEQUENCE LHLVPDVKEV IVSDPCFAEE PGLVVIDEFD PKEVMEAHLS GNPESIMPKI DATA SEQUENCE REVVKAKAKE LPKPPKACIH LVHPEDVGLK VTSDDREAVE GADIVITWLP DATA SEQUENCE KGNKQPDIIK KFADAIPEGA IVTHACTIPT TKFAKIFKDL GREDLNITSY DATA SEQUENCE HPGCVPEMKG QVYIAEGYAS EEAVNKLYEI GKIARGKAFK MPANLIGPVC DATA SEQUENCE DMCSAVTATV YAGLLAYRDA VTKILGAPAD FAQMMADEAL TQIHNLMKEK DATA SEQUENCE GIANMEEALD PAALLGTADS MCFGPLAEIL PTALKVLEVH KVVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 2.412 122.786 120.400 -0.044 0.000 2.206 2 K HA 0.780 5.100 4.320 0.000 0.000 0.264 2 K C -1.881 174.687 176.600 -0.054 0.000 0.967 2 K CA -0.581 55.677 56.287 -0.049 0.000 0.844 2 K CB 1.327 33.802 32.500 -0.041 0.000 1.099 2 K HN 0.809 nan 8.250 nan 0.000 0.441 3 I N 3.167 123.698 120.570 -0.065 0.000 2.433 3 I HA 0.352 4.522 4.170 0.000 0.000 0.292 3 I C -0.357 175.723 176.117 -0.062 0.000 1.001 3 I CA -0.948 60.308 61.300 -0.072 0.000 1.119 3 I CB 1.984 39.925 38.000 -0.099 0.000 1.289 3 I HN 0.689 nan 8.210 nan 0.000 0.438 4 A N 7.633 130.421 122.820 -0.054 0.000 2.292 4 A HA 0.791 5.112 4.320 0.000 0.000 0.319 4 A C -0.620 176.949 177.584 -0.025 0.000 1.206 4 A CA -0.433 51.575 52.037 -0.048 0.000 0.835 4 A CB 0.600 19.564 19.000 -0.060 0.000 1.164 4 A HN 0.680 nan 8.150 nan 0.000 0.505 5 I N 3.035 123.601 120.570 -0.006 0.000 2.389 5 I HA 0.256 4.426 4.170 0.000 0.000 0.288 5 I C -0.822 175.334 176.117 0.066 0.000 0.999 5 I CA -0.256 61.074 61.300 0.051 0.000 1.129 5 I CB 1.563 39.598 38.000 0.058 0.000 1.288 5 I HN 0.495 nan 8.210 nan 0.000 0.444 6 L N 6.861 128.149 121.223 0.109 0.000 2.272 6 L HA 0.713 5.053 4.340 0.000 0.000 0.284 6 L C 0.297 177.303 176.870 0.226 0.000 1.045 6 L CA -0.537 54.367 54.840 0.107 0.000 0.842 6 L CB 0.794 42.864 42.059 0.017 0.000 1.224 6 L HN 0.879 nan 8.230 nan 0.000 0.430 7 G N 1.841 110.774 108.800 0.222 0.000 3.363 7 G HA2 0.099 4.059 3.960 0.000 0.000 0.685 7 G HA3 0.099 4.059 3.960 0.000 0.000 0.685 7 G C 0.131 175.182 174.900 0.252 0.000 1.199 7 G CA -0.265 45.009 45.100 0.290 0.000 0.946 7 G HN 0.704 nan 8.290 nan 0.000 0.558 8 A N 1.157 124.096 122.820 0.198 0.000 2.081 8 A HA 0.754 5.075 4.320 0.000 0.000 0.214 8 A C 2.167 179.832 177.584 0.135 0.000 1.158 8 A CA 1.901 54.009 52.037 0.119 0.000 0.724 8 A CB -0.391 18.638 19.000 0.049 0.000 0.826 8 A HN 3.016 nan 8.150 nan 0.000 0.463 9 G N -2.098 106.889 108.800 0.312 0.000 2.781 9 G HA2 0.014 3.974 3.960 0.000 0.000 0.683 9 G HA3 0.014 3.974 3.960 0.000 0.000 0.683 9 G C -0.404 174.727 174.900 0.384 0.000 1.390 9 G CA -0.302 45.059 45.100 0.434 0.000 0.850 9 G HN 1.497 nan 8.290 nan 0.000 0.557 10 C N 0.647 120.109 119.300 0.270 0.000 2.626 10 C HA 0.699 5.160 4.460 0.000 0.000 0.310 10 C C 1.380 176.198 174.990 -0.286 0.000 1.191 10 C CA -0.622 58.447 59.018 0.086 0.000 1.517 10 C CB 0.962 28.741 27.740 0.065 0.000 2.102 10 C HN 1.029 nan 8.230 nan 0.000 0.479 11 Y N 3.883 123.749 120.300 -0.723 0.000 2.561 11 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 11 Y C 2.443 178.084 175.900 -0.432 0.000 1.141 11 Y CA 1.868 59.376 58.100 -0.987 0.000 1.303 11 Y CB -0.052 37.859 38.460 -0.916 0.000 1.015 11 Y HN 0.818 nan 8.280 nan 0.000 0.547 12 R N -0.777 119.606 120.500 -0.195 0.000 2.091 12 R HA -0.164 4.176 4.340 0.000 0.000 0.238 12 R C 1.906 178.124 176.300 -0.138 0.000 1.136 12 R CA 2.033 58.073 56.100 -0.101 0.000 0.959 12 R CB -1.561 28.720 30.300 -0.031 0.000 0.856 12 R HN 0.358 nan 8.270 nan 0.000 0.437 13 T N -1.716 112.769 114.554 -0.115 0.000 2.951 13 T HA -0.059 4.291 4.350 0.000 0.000 0.268 13 T C 1.337 175.979 174.700 -0.097 0.000 1.073 13 T CA 1.106 63.168 62.100 -0.062 0.000 1.134 13 T CB -0.327 68.540 68.868 -0.002 0.000 0.884 13 T HN 0.346 nan 8.240 nan 0.000 0.479 14 H N 2.204 120.975 119.070 -0.499 0.000 2.299 14 H HA 0.377 4.934 4.556 0.001 0.000 0.302 14 H C 2.757 177.730 175.328 -0.592 0.000 1.078 14 H CA 1.111 56.752 56.048 -0.679 0.000 1.323 14 H CB -1.134 27.864 29.762 -1.273 0.000 1.381 14 H HN 0.535 nan 8.280 nan 0.000 0.498 15 A N 1.113 123.623 122.820 -0.517 0.000 1.883 15 A HA -0.165 4.156 4.320 0.000 0.000 0.217 15 A C 2.623 180.161 177.584 -0.076 0.000 1.186 15 A CA 2.226 54.177 52.037 -0.144 0.000 0.624 15 A CB -1.200 17.827 19.000 0.045 0.000 0.822 15 A HN 0.473 nan 8.150 nan 0.000 0.444 16 A N -0.328 122.441 122.820 -0.085 0.000 1.940 16 A HA 0.137 4.457 4.320 0.000 0.000 0.219 16 A C 2.468 180.019 177.584 -0.056 0.000 1.176 16 A CA 2.126 54.133 52.037 -0.051 0.000 0.631 16 A CB -0.945 18.028 19.000 -0.044 0.000 0.814 16 A HN 1.130 nan 8.150 nan 0.000 0.446 17 A N -1.781 120.990 122.820 -0.083 0.000 1.969 17 A HA 0.294 4.614 4.320 0.000 0.000 0.218 17 A C 2.226 179.773 177.584 -0.061 0.000 1.169 17 A CA 1.722 53.712 52.037 -0.079 0.000 0.635 17 A CB -1.073 17.860 19.000 -0.112 0.000 0.810 17 A HN 1.963 nan 8.150 nan 0.000 0.445 18 G N -0.975 107.791 108.800 -0.057 0.000 2.162 18 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 18 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 18 G C 0.614 175.498 174.900 -0.027 0.000 0.976 18 G CA 0.724 45.807 45.100 -0.029 0.000 0.655 18 G HN 1.473 nan 8.290 nan 0.000 0.533 19 I N -1.629 118.914 120.570 -0.046 0.000 3.994 19 I HA 0.442 4.613 4.170 0.000 0.000 0.323 19 I C 0.497 176.587 176.117 -0.045 0.000 1.501 19 I CA 0.213 61.490 61.300 -0.039 0.000 1.112 19 I CB 0.497 38.471 38.000 -0.043 0.000 1.254 19 I HN 0.203 nan 8.210 nan 0.000 0.495 20 T N -0.539 113.980 114.554 -0.058 0.000 2.940 20 T HA 0.747 5.097 4.350 0.000 0.000 0.288 20 T C -0.375 174.318 174.700 -0.013 0.000 1.045 20 T CA -0.494 61.565 62.100 -0.069 0.000 1.018 20 T CB 2.262 71.033 68.868 -0.162 0.000 1.151 20 T HN 0.491 nan 8.240 nan 0.000 0.529 21 N N -0.995 117.698 118.700 -0.012 0.000 3.316 21 N HA 0.431 5.171 4.740 0.000 0.000 0.300 21 N C -1.311 174.173 175.510 -0.043 0.000 1.567 21 N CA -1.348 51.782 53.050 0.133 0.000 0.821 21 N CB 0.137 38.803 38.487 0.297 0.000 1.748 21 N HN 0.514 nan 8.380 nan 0.000 0.603 22 F N -0.290 119.749 119.950 0.150 0.000 2.850 22 F HA 0.377 4.905 4.527 0.001 0.000 0.306 22 F C 1.647 177.305 175.800 -0.236 0.000 1.162 22 F CA -0.596 57.296 58.000 -0.180 0.000 1.327 22 F CB 0.228 38.975 39.000 -0.421 0.000 0.953 22 F HN 0.419 nan 8.300 nan 0.000 0.507 23 M N 0.815 120.503 119.600 0.148 0.000 2.080 23 M HA -0.193 4.287 4.480 0.000 0.000 0.260 23 M C 2.513 178.866 176.300 0.087 0.000 1.068 23 M CA 1.945 57.352 55.300 0.179 0.000 1.109 23 M CB -0.187 32.532 32.600 0.199 0.000 1.342 23 M HN 0.117 nan 8.290 nan 0.000 0.405 24 R N 0.224 120.772 120.500 0.080 0.000 2.066 24 R HA 0.035 4.375 4.340 0.000 0.000 0.232 24 R C 2.035 178.374 176.300 0.065 0.000 1.131 24 R CA 2.122 58.265 56.100 0.071 0.000 0.955 24 R CB -1.205 29.143 30.300 0.080 0.000 0.851 24 R HN 0.438 nan 8.270 nan 0.000 0.432 25 A N -0.037 122.831 122.820 0.079 0.000 1.917 25 A HA -0.231 4.089 4.320 0.000 0.000 0.219 25 A C 2.563 180.161 177.584 0.023 0.000 1.182 25 A CA 1.877 53.960 52.037 0.077 0.000 0.633 25 A CB -1.238 17.863 19.000 0.168 0.000 0.819 25 A HN 0.590 nan 8.150 nan 0.000 0.448 26 C N -0.962 118.333 119.300 -0.009 0.000 2.446 26 C HA -0.068 4.393 4.460 0.000 0.000 0.277 26 C C 2.646 177.640 174.990 0.005 0.000 1.275 26 C CA 1.076 60.076 59.018 -0.030 0.000 1.727 26 C CB -1.320 26.391 27.740 -0.049 0.000 2.010 26 C HN 0.697 nan 8.230 nan 0.000 0.486 27 E N 0.413 120.629 120.200 0.026 0.000 2.085 27 E HA -0.182 4.168 4.350 0.000 0.000 0.194 27 E C 2.136 178.748 176.600 0.019 0.000 0.994 27 E CA 1.414 57.832 56.400 0.029 0.000 0.801 27 E CB -0.152 29.572 29.700 0.040 0.000 0.743 27 E HN 0.490 nan 8.360 nan 0.000 0.453 28 V N 1.424 121.351 119.914 0.022 0.000 2.270 28 V HA -0.273 3.847 4.120 0.000 0.000 0.245 28 V C 2.389 178.477 176.094 -0.009 0.000 1.043 28 V CA 1.753 64.063 62.300 0.017 0.000 1.014 28 V CB -0.878 30.965 31.823 0.034 0.000 0.645 28 V HN 0.327 nan 8.190 nan 0.000 0.447 29 A N -0.070 122.737 122.820 -0.022 0.000 1.915 29 A HA -0.364 3.957 4.320 0.000 0.000 0.220 29 A C 2.370 179.932 177.584 -0.037 0.000 1.198 29 A CA 2.698 54.707 52.037 -0.047 0.000 0.647 29 A CB -0.590 18.381 19.000 -0.048 0.000 0.825 29 A HN 0.550 nan 8.150 nan 0.000 0.456 30 K N -0.844 119.546 120.400 -0.017 0.000 2.062 30 K HA -0.191 4.129 4.320 0.000 0.000 0.205 30 K C 2.075 178.669 176.600 -0.009 0.000 1.051 30 K CA 1.589 57.871 56.287 -0.010 0.000 0.941 30 K CB -0.147 32.355 32.500 0.003 0.000 0.719 30 K HN 0.367 nan 8.250 nan 0.000 0.440 31 E N 0.642 120.839 120.200 -0.004 0.000 2.085 31 E HA -0.156 4.194 4.350 0.000 0.000 0.194 31 E C 1.623 178.220 176.600 -0.005 0.000 0.994 31 E CA 1.789 58.189 56.400 -0.000 0.000 0.801 31 E CB -0.006 29.698 29.700 0.007 0.000 0.743 31 E HN 0.268 nan 8.360 nan 0.000 0.453 32 V N -3.430 116.473 119.914 -0.018 0.000 3.621 32 V HA 0.436 4.557 4.120 0.000 0.000 0.285 32 V C 1.287 177.355 176.094 -0.044 0.000 1.346 32 V CA 0.483 62.768 62.300 -0.025 0.000 1.104 32 V CB -0.313 31.489 31.823 -0.034 0.000 0.913 32 V HN 0.303 nan 8.190 nan 0.000 0.432 33 G N 1.155 109.930 108.800 -0.041 0.000 2.221 33 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 33 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 33 G C 0.033 174.895 174.900 -0.062 0.000 1.041 33 G CA 0.655 45.731 45.100 -0.040 0.000 0.807 33 G HN 0.641 nan 8.290 nan 0.000 0.502 34 K N -0.340 120.003 120.400 -0.095 0.000 2.579 34 K HA 0.281 4.602 4.320 0.000 0.000 0.225 34 K C -2.028 174.514 176.600 -0.097 0.000 0.992 34 K CA -1.778 54.437 56.287 -0.120 0.000 1.018 34 K CB 2.556 34.915 32.500 -0.235 0.000 1.249 34 K HN -0.043 nan 8.250 nan 0.000 0.489 35 P HA -0.247 nan 4.420 nan 0.000 0.218 35 P C 1.092 178.353 177.300 -0.064 0.000 1.148 35 P CA 1.241 64.307 63.100 -0.056 0.000 0.822 35 P CB 0.316 31.992 31.700 -0.040 0.000 0.784 36 E N 0.099 120.262 120.200 -0.060 0.000 2.265 36 E HA -0.152 4.198 4.350 0.000 0.000 0.196 36 E C 1.905 178.470 176.600 -0.058 0.000 0.996 36 E CA 1.002 57.370 56.400 -0.052 0.000 0.832 36 E CB -1.353 28.329 29.700 -0.030 0.000 0.756 36 E HN 0.340 nan 8.360 nan 0.000 0.491 37 I N 1.628 122.157 120.570 -0.069 0.000 2.454 37 I HA -0.208 3.962 4.170 0.000 0.000 0.254 37 I C 2.500 178.595 176.117 -0.038 0.000 1.156 37 I CA 0.977 62.248 61.300 -0.049 0.000 1.433 37 I CB -0.398 37.560 38.000 -0.070 0.000 1.082 37 I HN 0.079 nan 8.210 nan 0.000 0.432 38 A N 0.693 123.470 122.820 -0.072 0.000 2.070 38 A HA -0.098 4.222 4.320 0.000 0.000 0.220 38 A C 2.129 179.586 177.584 -0.210 0.000 1.159 38 A CA 1.246 53.218 52.037 -0.108 0.000 0.656 38 A CB -0.549 18.372 19.000 -0.131 0.000 0.800 38 A HN 0.474 nan 8.150 nan 0.000 0.453 39 L N 0.283 121.377 121.223 -0.216 0.000 2.607 39 L HA 0.066 4.406 4.340 0.000 0.000 0.228 39 L C 1.175 177.987 176.870 -0.096 0.000 1.123 39 L CA 0.302 54.923 54.840 -0.365 0.000 0.890 39 L CB -0.392 41.519 42.059 -0.246 0.000 1.103 39 L HN 0.461 nan 8.230 nan 0.000 0.468 40 T N -1.742 112.842 114.554 0.050 0.000 2.868 40 T HA 0.317 4.667 4.350 0.000 0.000 0.292 40 T C -0.231 174.625 174.700 0.260 0.000 1.028 40 T CA -0.435 61.724 62.100 0.098 0.000 1.059 40 T CB 1.125 70.018 68.868 0.042 0.000 0.991 40 T HN 0.390 nan 8.240 nan 0.000 0.531 41 H N -1.228 117.899 119.070 0.094 0.000 2.977 41 H HA 0.743 5.299 4.556 0.000 0.000 0.350 41 H C 0.447 175.691 175.328 -0.139 0.000 1.238 41 H CA -0.251 55.823 56.048 0.044 0.000 1.124 41 H CB 0.828 30.664 29.762 0.124 0.000 1.866 41 H HN 0.797 nan 8.280 nan 0.000 0.550 42 S N -0.086 115.593 115.700 -0.034 0.000 3.938 42 S HA -0.352 4.118 4.470 0.000 0.000 0.624 42 S C 1.601 175.513 174.600 -1.146 0.000 2.186 42 S CA 2.172 60.029 58.200 -0.571 0.000 4.144 42 S CB -2.059 60.944 63.200 -0.328 0.000 0.230 42 S HN 1.413 nan 8.310 nan 0.000 0.755 43 S N 1.494 116.296 115.700 -1.496 0.000 2.481 43 S HA 0.059 4.529 4.470 0.000 0.000 0.231 43 S C 1.619 176.007 174.600 -0.354 0.000 0.996 43 S CA 0.973 58.592 58.200 -0.969 0.000 0.942 43 S CB -0.436 62.329 63.200 -0.725 0.000 0.768 43 S HN 0.503 nan 8.310 nan 0.000 0.520 44 I N 2.692 123.071 120.570 -0.319 0.000 2.353 44 I HA -0.081 4.089 4.170 0.000 0.000 0.248 44 I C 2.472 178.556 176.117 -0.055 0.000 1.119 44 I CA 1.113 62.339 61.300 -0.123 0.000 1.417 44 I CB -2.248 35.696 38.000 -0.093 0.000 1.078 44 I HN 0.313 nan 8.210 nan 0.000 0.421 45 T N 0.767 115.263 114.554 -0.097 0.000 2.684 45 T HA -0.201 4.149 4.350 0.000 0.000 0.267 45 T C 1.948 176.734 174.700 0.144 0.000 1.036 45 T CA 1.354 63.465 62.100 0.019 0.000 1.148 45 T CB -0.382 68.491 68.868 0.007 0.000 0.863 45 T HN 0.095 nan 8.240 nan 0.000 0.436 46 Y N 1.641 121.924 120.300 -0.028 0.000 2.069 46 Y HA -0.122 4.427 4.550 -0.000 0.000 0.278 46 Y C 2.852 178.767 175.900 0.025 0.000 1.175 46 Y CA 0.780 58.910 58.100 0.049 0.000 1.134 46 Y CB -1.385 37.103 38.460 0.048 0.000 0.965 46 Y HN 0.286 nan 8.280 nan 0.000 0.498 47 G N -0.882 108.018 108.800 0.167 0.000 2.421 47 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 47 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 47 G C 1.978 176.926 174.900 0.080 0.000 1.171 47 G CA 1.389 46.533 45.100 0.074 0.000 0.775 47 G HN 0.493 nan 8.290 nan 0.000 0.543 48 A N 0.968 123.859 122.820 0.119 0.000 1.883 48 A HA -0.080 4.241 4.320 0.000 0.000 0.217 48 A C 2.161 179.880 177.584 0.225 0.000 1.186 48 A CA 2.081 54.245 52.037 0.212 0.000 0.624 48 A CB -0.493 18.600 19.000 0.156 0.000 0.822 48 A HN 0.474 nan 8.150 nan 0.000 0.444 49 E N -0.284 120.009 120.200 0.156 0.000 2.058 49 E HA -0.186 4.164 4.350 0.000 0.000 0.194 49 E C 1.980 178.631 176.600 0.085 0.000 0.997 49 E CA 1.359 57.836 56.400 0.128 0.000 0.801 49 E CB -0.331 29.451 29.700 0.135 0.000 0.746 49 E HN 0.635 nan 8.360 nan 0.000 0.450 50 L N 0.302 121.557 121.223 0.053 0.000 2.017 50 L HA -0.196 4.145 4.340 0.000 0.000 0.208 50 L C 2.517 179.359 176.870 -0.047 0.000 1.073 50 L CA 0.617 55.451 54.840 -0.011 0.000 0.745 50 L CB -0.304 41.724 42.059 -0.052 0.000 0.894 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 L N -1.460 119.712 121.223 -0.084 0.000 2.109 51 L HA -0.167 4.174 4.340 0.000 0.000 0.207 51 L C 2.472 179.154 176.870 -0.315 0.000 1.086 51 L CA 1.835 56.536 54.840 -0.233 0.000 0.760 51 L CB -0.563 41.293 42.059 -0.339 0.000 0.910 51 L HN 0.276 nan 8.230 nan 0.000 0.437 52 H N -1.610 117.458 119.070 -0.004 0.000 2.553 52 H HA 0.203 4.759 4.556 0.000 0.000 0.276 52 H C 1.998 177.323 175.328 -0.005 0.000 0.979 52 H CA 1.068 57.114 56.048 -0.004 0.000 1.268 52 H CB 0.509 30.272 29.762 0.001 0.000 1.450 52 H HN 0.336 nan 8.280 nan 0.000 0.527 53 L N 0.532 121.809 121.223 0.090 0.000 2.408 53 L HA 0.113 4.453 4.340 0.000 0.000 0.215 53 L C 0.322 177.199 176.870 0.011 0.000 1.081 53 L CA 0.194 55.063 54.840 0.047 0.000 0.840 53 L CB 0.714 42.798 42.059 0.042 0.000 1.002 53 L HN -0.120 nan 8.230 nan 0.000 0.468 54 V N 1.065 120.975 119.914 -0.007 0.000 2.333 54 V HA 0.182 4.302 4.120 0.000 0.000 0.274 54 V C -1.454 174.621 176.094 -0.032 0.000 1.028 54 V CA -1.110 61.176 62.300 -0.024 0.000 0.851 54 V CB 1.082 32.885 31.823 -0.032 0.000 1.000 54 V HN -0.027 nan 8.190 nan 0.000 0.456 55 P HA -0.125 nan 4.420 nan 0.000 0.215 55 P C 0.908 178.188 177.300 -0.034 0.000 1.157 55 P CA 1.205 64.289 63.100 -0.026 0.000 0.874 55 P CB 0.284 31.972 31.700 -0.019 0.000 0.790 56 D N -1.314 119.066 120.400 -0.033 0.000 2.348 56 D HA -0.025 4.615 4.640 0.000 0.000 0.216 56 D C 0.201 176.474 176.300 -0.044 0.000 0.970 56 D CA 0.428 54.408 54.000 -0.034 0.000 0.889 56 D CB -0.371 40.412 40.800 -0.029 0.000 0.912 56 D HN 0.021 nan 8.370 nan 0.000 0.524 57 V N 2.135 122.017 119.914 -0.053 0.000 2.387 57 V HA 0.027 4.147 4.120 0.000 0.000 0.260 57 V C 1.269 177.317 176.094 -0.077 0.000 1.054 57 V CA 0.129 62.389 62.300 -0.067 0.000 0.967 57 V CB 1.250 33.027 31.823 -0.077 0.000 1.036 57 V HN -0.067 nan 8.190 nan 0.000 0.481 58 K N 3.038 123.397 120.400 -0.069 0.000 2.335 58 K HA 0.255 4.576 4.320 0.000 0.000 0.195 58 K C 0.601 177.155 176.600 -0.077 0.000 1.058 58 K CA 0.350 56.596 56.287 -0.069 0.000 0.988 58 K CB 0.815 33.284 32.500 -0.052 0.000 0.880 58 K HN 0.737 nan 8.250 nan 0.000 0.513 59 E N 0.482 120.637 120.200 -0.075 0.000 2.308 59 E HA 0.324 4.674 4.350 0.000 0.000 0.275 59 E C -1.609 174.944 176.600 -0.078 0.000 0.890 59 E CA -0.477 55.877 56.400 -0.075 0.000 0.754 59 E CB 2.174 31.836 29.700 -0.062 0.000 1.207 59 E HN -0.284 nan 8.360 nan 0.000 0.426 60 V N 5.851 125.717 119.914 -0.081 0.000 2.443 60 V HA 0.435 4.555 4.120 0.000 0.000 0.293 60 V C -0.224 175.828 176.094 -0.070 0.000 1.021 60 V CA -0.707 61.550 62.300 -0.071 0.000 0.848 60 V CB 1.503 33.286 31.823 -0.066 0.000 0.998 60 V HN 0.688 nan 8.190 nan 0.000 0.424 61 I N 5.434 125.963 120.570 -0.068 0.000 2.378 61 I HA 0.595 4.765 4.170 0.000 0.000 0.291 61 I C -0.807 175.270 176.117 -0.067 0.000 0.992 61 I CA -0.559 60.692 61.300 -0.082 0.000 1.154 61 I CB 1.670 39.619 38.000 -0.085 0.000 1.315 61 I HN 0.375 nan 8.210 nan 0.000 0.448 62 V N 6.599 126.464 119.914 -0.081 0.000 2.394 62 V HA 0.368 4.488 4.120 0.000 0.000 0.282 62 V C 0.095 176.182 176.094 -0.013 0.000 1.031 62 V CA -0.322 61.970 62.300 -0.014 0.000 0.881 62 V CB 1.332 33.179 31.823 0.039 0.000 0.982 62 V HN 0.765 nan 8.190 nan 0.000 0.451 63 S N 3.660 119.396 115.700 0.060 0.000 2.501 63 S HA 0.658 5.128 4.470 0.000 0.000 0.301 63 S C -1.198 173.544 174.600 0.236 0.000 1.096 63 S CA -0.491 57.775 58.200 0.110 0.000 1.063 63 S CB 1.129 64.337 63.200 0.014 0.000 1.042 63 S HN 0.921 nan 8.310 nan 0.000 0.494 64 D N 2.782 123.394 120.400 0.353 0.000 2.769 64 D HA 0.295 4.936 4.640 0.000 0.000 0.219 64 D C -2.418 173.996 176.300 0.190 0.000 1.245 64 D CA -1.336 52.802 54.000 0.230 0.000 0.801 64 D CB 2.226 43.094 40.800 0.113 0.000 1.598 64 D HN 0.184 nan 8.370 nan 0.000 0.485 65 P HA -0.051 nan 4.420 nan 0.000 0.222 65 P C 1.673 178.987 177.300 0.023 0.000 1.147 65 P CA 0.833 63.981 63.100 0.081 0.000 0.790 65 P CB -0.177 31.564 31.700 0.068 0.000 0.780 66 C N -3.137 116.108 119.300 -0.091 0.000 2.419 66 C HA -0.065 4.396 4.460 0.000 0.000 0.281 66 C C 2.233 177.091 174.990 -0.220 0.000 1.336 66 C CA 0.022 58.923 59.018 -0.195 0.000 1.770 66 C CB -2.526 25.027 27.740 -0.311 0.000 1.929 66 C HN 0.046 nan 8.230 nan 0.000 0.509 67 F N 1.973 121.934 119.950 0.018 0.000 2.546 67 F HA 0.185 4.712 4.527 0.000 0.000 0.298 67 F C 2.365 178.174 175.800 0.015 0.000 1.120 67 F CA 1.080 59.086 58.000 0.010 0.000 1.456 67 F CB -0.430 38.570 39.000 -0.000 0.000 1.088 67 F HN 0.381 nan 8.300 nan 0.000 0.572 68 A N -1.538 121.368 122.820 0.142 0.000 2.538 68 A HA 0.236 4.557 4.320 0.000 0.000 0.269 68 A C 0.658 178.276 177.584 0.057 0.000 1.231 68 A CA -0.167 51.928 52.037 0.097 0.000 0.948 68 A CB -0.023 19.030 19.000 0.088 0.000 1.110 68 A HN -0.027 nan 8.150 nan 0.000 0.529 69 E N 0.479 120.701 120.200 0.036 0.000 2.232 69 E HA 0.444 4.794 4.350 0.000 0.000 0.264 69 E C -0.889 175.722 176.600 0.019 0.000 0.973 69 E CA -0.450 55.962 56.400 0.020 0.000 0.849 69 E CB 1.049 30.752 29.700 0.004 0.000 1.198 69 E HN 0.171 nan 8.360 nan 0.000 0.407 70 E N 1.443 121.654 120.200 0.018 0.000 2.158 70 E HA 0.259 4.609 4.350 0.000 0.000 0.271 70 E C -1.806 174.802 176.600 0.013 0.000 0.911 70 E CA -1.941 54.469 56.400 0.018 0.000 0.767 70 E CB 1.664 31.376 29.700 0.020 0.000 1.120 70 E HN 0.131 nan 8.360 nan 0.000 0.405 71 P HA -0.035 nan 4.420 nan 0.000 0.220 71 P C 0.625 177.929 177.300 0.007 0.000 1.148 71 P CA 1.164 64.273 63.100 0.015 0.000 0.803 71 P CB 0.363 32.073 31.700 0.016 0.000 0.782 72 G N -0.263 108.530 108.800 -0.012 0.000 2.512 72 G HA2 -0.263 3.698 3.960 0.000 0.000 0.254 72 G HA3 -0.263 3.698 3.960 0.000 0.000 0.254 72 G C -0.607 174.240 174.900 -0.087 0.000 1.199 72 G CA -0.372 44.696 45.100 -0.054 0.000 0.941 72 G HN 0.398 nan 8.290 nan 0.000 0.569 73 L N 1.288 122.418 121.223 -0.155 0.000 2.456 73 L HA 0.490 4.830 4.340 0.000 0.000 0.277 73 L C 0.473 177.318 176.870 -0.042 0.000 1.124 73 L CA 0.317 55.053 54.840 -0.174 0.000 0.880 73 L CB 0.169 42.072 42.059 -0.260 0.000 1.192 73 L HN 0.480 nan 8.230 nan 0.000 0.463 74 V N 6.583 126.496 119.914 -0.002 0.000 2.370 74 V HA 0.276 4.396 4.120 0.000 0.000 0.279 74 V C 0.203 176.293 176.094 -0.005 0.000 1.029 74 V CA -0.635 61.673 62.300 0.013 0.000 0.870 74 V CB 1.892 33.736 31.823 0.034 0.000 0.984 74 V HN 0.471 nan 8.190 nan 0.000 0.451 75 V N 6.957 126.823 119.914 -0.079 0.000 2.347 75 V HA 0.412 4.532 4.120 0.000 0.000 0.280 75 V C 0.147 176.209 176.094 -0.055 0.000 1.021 75 V CA -0.403 61.807 62.300 -0.150 0.000 0.847 75 V CB 1.527 33.023 31.823 -0.546 0.000 0.990 75 V HN 0.665 nan 8.190 nan 0.000 0.444 76 I N 5.614 126.180 120.570 -0.006 0.000 2.363 76 I HA 0.168 4.338 4.170 0.000 0.000 0.292 76 I C 0.685 176.798 176.117 -0.005 0.000 1.075 76 I CA 0.007 61.315 61.300 0.013 0.000 1.333 76 I CB 0.789 38.837 38.000 0.081 0.000 1.415 76 I HN 0.736 nan 8.210 nan 0.000 0.502 77 D N 5.116 125.488 120.400 -0.046 0.000 2.424 77 D HA -0.086 4.554 4.640 0.000 0.000 0.220 77 D C 1.012 177.235 176.300 -0.127 0.000 1.150 77 D CA -0.141 53.828 54.000 -0.052 0.000 0.831 77 D CB 0.118 40.907 40.800 -0.018 0.000 0.981 77 D HN 0.717 nan 8.370 nan 0.000 0.500 78 E N -0.133 119.900 120.200 -0.279 0.000 2.502 78 E HA 0.001 4.352 4.350 0.000 0.000 0.194 78 E C -0.420 175.812 176.600 -0.613 0.000 1.062 78 E CA -0.144 55.974 56.400 -0.470 0.000 0.867 78 E CB -0.246 29.105 29.700 -0.581 0.000 0.888 78 E HN 0.153 nan 8.360 nan 0.000 0.510 79 F N 1.802 121.711 119.950 -0.069 0.000 2.420 79 F HA 0.243 4.771 4.527 0.002 0.000 0.342 79 F C 0.213 175.960 175.800 -0.089 0.000 1.113 79 F CA -1.444 56.505 58.000 -0.085 0.000 1.059 79 F CB 1.208 40.130 39.000 -0.130 0.000 1.128 79 F HN -0.153 nan 8.300 nan 0.000 0.475 80 D N 5.480 125.936 120.400 0.094 0.000 2.325 80 D HA 0.188 4.829 4.640 0.000 0.000 0.251 80 D C -1.626 174.681 176.300 0.012 0.000 1.196 80 D CA -2.539 51.479 54.000 0.029 0.000 0.866 80 D CB 1.423 42.236 40.800 0.020 0.000 1.101 80 D HN 0.106 nan 8.370 nan 0.000 0.476 81 P HA -0.170 nan 4.420 nan 0.000 0.218 81 P C 0.829 178.107 177.300 -0.037 0.000 1.148 81 P CA 1.236 64.302 63.100 -0.057 0.000 0.822 81 P CB 0.314 31.978 31.700 -0.060 0.000 0.784 82 K N -0.027 120.364 120.400 -0.015 0.000 2.155 82 K HA -0.106 4.215 4.320 0.000 0.000 0.203 82 K C 2.093 178.700 176.600 0.012 0.000 1.052 82 K CA 1.181 57.466 56.287 -0.004 0.000 0.948 82 K CB -0.165 32.334 32.500 -0.002 0.000 0.728 82 K HN 0.256 nan 8.250 nan 0.000 0.448 83 E N 0.389 120.602 120.200 0.022 0.000 2.158 83 E HA -0.102 4.248 4.350 0.000 0.000 0.191 83 E C 1.962 178.596 176.600 0.056 0.000 0.982 83 E CA 0.660 57.084 56.400 0.040 0.000 0.823 83 E CB 0.132 29.862 29.700 0.051 0.000 0.766 83 E HN -0.010 nan 8.360 nan 0.000 0.468 84 V N 1.162 121.098 119.914 0.037 0.000 2.295 84 V HA -0.294 3.826 4.120 0.000 0.000 0.246 84 V C 2.261 178.434 176.094 0.132 0.000 1.049 84 V CA 1.712 64.045 62.300 0.055 0.000 1.024 84 V CB -0.380 31.367 31.823 -0.127 0.000 0.648 84 V HN 0.315 nan 8.190 nan 0.000 0.447 85 M N -0.698 118.925 119.600 0.037 0.000 2.086 85 M HA -0.203 4.277 4.480 0.000 0.000 0.261 85 M C 2.267 178.622 176.300 0.093 0.000 1.067 85 M CA 1.891 57.221 55.300 0.049 0.000 1.116 85 M CB -0.511 32.094 32.600 0.007 0.000 1.348 85 M HN 0.369 nan 8.290 nan 0.000 0.407 86 E N 0.271 120.512 120.200 0.068 0.000 2.058 86 E HA -0.206 4.145 4.350 0.000 0.000 0.194 86 E C 2.094 178.734 176.600 0.066 0.000 0.997 86 E CA 1.407 57.841 56.400 0.056 0.000 0.801 86 E CB -0.197 29.526 29.700 0.038 0.000 0.746 86 E HN 0.523 nan 8.360 nan 0.000 0.450 87 A N 1.092 123.960 122.820 0.080 0.000 1.883 87 A HA -0.232 4.088 4.320 0.000 0.000 0.217 87 A C 1.793 179.376 177.584 -0.001 0.000 1.186 87 A CA 1.938 53.992 52.037 0.030 0.000 0.624 87 A CB -0.837 18.171 19.000 0.013 0.000 0.822 87 A HN 0.242 nan 8.150 nan 0.000 0.444 88 H N -0.344 118.745 119.070 0.031 0.000 2.299 88 H HA 0.052 4.608 4.556 0.000 0.000 0.302 88 H C 1.854 177.203 175.328 0.035 0.000 1.078 88 H CA 1.802 57.876 56.048 0.044 0.000 1.323 88 H CB -0.211 29.590 29.762 0.066 0.000 1.381 88 H HN 0.352 nan 8.280 nan 0.000 0.498 89 L N -0.299 121.016 121.223 0.153 0.000 2.395 89 L HA -0.036 4.304 4.340 0.000 0.000 0.218 89 L C 1.551 178.455 176.870 0.057 0.000 1.130 89 L CA 0.618 55.514 54.840 0.093 0.000 0.826 89 L CB -0.028 42.075 42.059 0.073 0.000 0.941 89 L HN 0.172 nan 8.230 nan 0.000 0.451 90 S N -0.195 115.533 115.700 0.046 0.000 2.603 90 S HA 0.149 4.620 4.470 0.000 0.000 0.220 90 S C 1.468 176.077 174.600 0.016 0.000 0.967 90 S CA 0.682 58.898 58.200 0.026 0.000 0.920 90 S CB 0.402 63.614 63.200 0.020 0.000 0.773 90 S HN 0.626 nan 8.310 nan 0.000 0.529 91 G N 2.343 111.152 108.800 0.016 0.000 2.132 91 G HA2 -0.194 3.767 3.960 0.000 0.000 0.234 91 G HA3 -0.194 3.767 3.960 0.000 0.000 0.234 91 G C -0.148 174.738 174.900 -0.022 0.000 0.989 91 G CA -0.274 44.828 45.100 0.003 0.000 0.676 91 G HN 0.493 nan 8.290 nan 0.000 0.522 92 N N 0.480 119.153 118.700 -0.045 0.000 2.644 92 N HA 0.225 4.965 4.740 0.000 0.000 0.313 92 N C -1.628 173.794 175.510 -0.146 0.000 1.863 92 N CA -0.654 52.355 53.050 -0.068 0.000 0.918 92 N CB 1.486 39.950 38.487 -0.039 0.000 1.320 92 N HN 0.234 nan 8.380 nan 0.000 0.490 93 P HA -0.119 nan 4.420 nan 0.000 0.218 93 P C 0.819 177.965 177.300 -0.257 0.000 1.148 93 P CA 1.237 64.025 63.100 -0.520 0.000 0.822 93 P CB 0.522 31.910 31.700 -0.521 0.000 0.784 94 E N 0.133 120.255 120.200 -0.131 0.000 2.516 94 E HA -0.046 4.304 4.350 0.000 0.000 0.199 94 E C 1.891 178.466 176.600 -0.042 0.000 1.069 94 E CA 0.704 57.066 56.400 -0.064 0.000 0.876 94 E CB -0.546 29.132 29.700 -0.037 0.000 0.843 94 E HN 0.411 nan 8.360 nan 0.000 0.530 95 S N -0.352 115.317 115.700 -0.052 0.000 2.522 95 S HA -0.022 4.448 4.470 0.000 0.000 0.227 95 S C 1.673 176.269 174.600 -0.007 0.000 0.986 95 S CA 0.245 58.432 58.200 -0.022 0.000 0.929 95 S CB 0.149 63.337 63.200 -0.019 0.000 0.769 95 S HN 0.179 nan 8.310 nan 0.000 0.529 96 I N -0.652 119.905 120.570 -0.022 0.000 4.607 96 I HA 0.356 4.527 4.170 0.000 0.000 0.324 96 I C 1.605 177.710 176.117 -0.019 0.000 1.279 96 I CA 0.188 61.487 61.300 -0.001 0.000 1.286 96 I CB 0.052 38.061 38.000 0.016 0.000 1.265 96 I HN 0.034 nan 8.210 nan 0.000 0.446 97 M N 1.308 120.906 119.600 -0.003 0.000 2.080 97 M HA -0.065 4.415 4.480 0.000 0.000 0.260 97 M C -0.410 175.906 176.300 0.026 0.000 1.068 97 M CA 2.082 57.406 55.300 0.040 0.000 1.109 97 M CB -2.518 30.123 32.600 0.068 0.000 1.342 97 M HN 0.063 nan 8.290 nan 0.000 0.405 98 P HA -0.175 nan 4.420 nan 0.000 0.215 98 P C 1.585 178.913 177.300 0.047 0.000 1.153 98 P CA 1.405 64.525 63.100 0.033 0.000 0.853 98 P CB -0.182 31.534 31.700 0.027 0.000 0.788 99 K N -0.205 120.227 120.400 0.053 0.000 2.057 99 K HA -0.119 4.201 4.320 0.000 0.000 0.207 99 K C 2.028 178.695 176.600 0.113 0.000 1.049 99 K CA 1.269 57.625 56.287 0.115 0.000 0.931 99 K CB -0.563 32.047 32.500 0.183 0.000 0.714 99 K HN 0.040 nan 8.250 nan 0.000 0.440 100 I N 0.711 121.201 120.570 -0.135 0.000 2.179 100 I HA -0.292 3.878 4.170 0.000 0.000 0.242 100 I C 2.533 178.653 176.117 0.004 0.000 1.088 100 I CA 1.255 62.324 61.300 -0.384 0.000 1.357 100 I CB -0.210 37.447 38.000 -0.573 0.000 1.051 100 I HN 0.185 nan 8.210 nan 0.000 0.409 101 R N 0.430 120.973 120.500 0.072 0.000 2.083 101 R HA -0.175 4.165 4.340 0.000 0.000 0.237 101 R C 2.250 178.614 176.300 0.106 0.000 1.137 101 R CA 1.349 57.523 56.100 0.123 0.000 0.951 101 R CB -0.268 30.084 30.300 0.087 0.000 0.851 101 R HN 0.332 nan 8.270 nan 0.000 0.434 102 E N 0.253 120.510 120.200 0.094 0.000 2.106 102 E HA -0.110 4.241 4.350 0.000 0.000 0.192 102 E C 2.175 178.841 176.600 0.111 0.000 0.984 102 E CA 0.834 57.287 56.400 0.089 0.000 0.806 102 E CB -0.181 29.565 29.700 0.076 0.000 0.750 102 E HN 0.134 nan 8.360 nan 0.000 0.458 103 V N 1.060 121.073 119.914 0.166 0.000 2.295 103 V HA -0.218 3.903 4.120 0.000 0.000 0.246 103 V C 2.562 178.748 176.094 0.154 0.000 1.049 103 V CA 1.345 63.757 62.300 0.187 0.000 1.024 103 V CB -0.522 31.506 31.823 0.342 0.000 0.648 103 V HN 0.061 nan 8.190 nan 0.000 0.447 104 V N -0.346 119.669 119.914 0.168 0.000 2.295 104 V HA -0.300 3.820 4.120 0.000 0.000 0.246 104 V C 2.414 178.569 176.094 0.101 0.000 1.049 104 V CA 2.160 64.548 62.300 0.148 0.000 1.024 104 V CB -0.736 31.217 31.823 0.218 0.000 0.648 104 V HN 0.515 nan 8.190 nan 0.000 0.447 105 K N 0.197 120.649 120.400 0.087 0.000 2.063 105 K HA -0.165 4.156 4.320 0.000 0.000 0.208 105 K C 2.288 178.917 176.600 0.048 0.000 1.048 105 K CA 1.601 57.921 56.287 0.055 0.000 0.928 105 K CB -0.456 32.071 32.500 0.045 0.000 0.713 105 K HN 0.489 nan 8.250 nan 0.000 0.442 106 A N 1.293 124.147 122.820 0.055 0.000 1.898 106 A HA -0.195 4.125 4.320 0.000 0.000 0.216 106 A C 2.022 179.630 177.584 0.041 0.000 1.181 106 A CA 1.689 53.753 52.037 0.044 0.000 0.620 106 A CB -0.304 18.724 19.000 0.047 0.000 0.819 106 A HN 0.117 nan 8.150 nan 0.000 0.442 107 K N 0.178 120.609 120.400 0.051 0.000 2.057 107 K HA 0.028 4.348 4.320 0.000 0.000 0.207 107 K C 1.981 178.604 176.600 0.039 0.000 1.049 107 K CA 1.521 57.835 56.287 0.045 0.000 0.931 107 K CB -0.503 32.032 32.500 0.057 0.000 0.714 107 K HN 0.321 nan 8.250 nan 0.000 0.440 108 A N 0.891 123.736 122.820 0.041 0.000 1.933 108 A HA -0.171 4.149 4.320 0.000 0.000 0.218 108 A C 1.945 179.543 177.584 0.023 0.000 1.175 108 A CA 1.628 53.684 52.037 0.031 0.000 0.628 108 A CB -0.449 18.568 19.000 0.027 0.000 0.814 108 A HN 0.306 nan 8.150 nan 0.000 0.444 109 K N -0.127 120.286 120.400 0.023 0.000 2.160 109 K HA -0.204 4.116 4.320 0.000 0.000 0.206 109 K C 1.663 178.273 176.600 0.017 0.000 1.047 109 K CA 1.709 58.007 56.287 0.018 0.000 0.930 109 K CB -0.116 32.394 32.500 0.018 0.000 0.720 109 K HN 0.891 nan 8.250 nan 0.000 0.450 110 E N -0.002 120.210 120.200 0.019 0.000 2.474 110 E HA 0.071 4.421 4.350 0.000 0.000 0.195 110 E C 0.053 176.664 176.600 0.018 0.000 1.039 110 E CA -0.050 56.361 56.400 0.017 0.000 0.881 110 E CB 0.239 29.949 29.700 0.017 0.000 0.970 110 E HN 0.118 nan 8.360 nan 0.000 0.486 111 L N 2.304 123.539 121.223 0.019 0.000 2.346 111 L HA 0.495 4.836 4.340 0.000 0.000 0.274 111 L C -2.245 174.636 176.870 0.018 0.000 1.007 111 L CA -2.657 52.195 54.840 0.020 0.000 0.818 111 L CB 1.704 43.777 42.059 0.025 0.000 1.284 111 L HN -0.060 nan 8.230 nan 0.000 0.424 112 P HA 0.175 nan 4.420 nan 0.000 0.274 112 P C -1.048 176.262 177.300 0.017 0.000 1.246 112 P CA -0.506 62.603 63.100 0.015 0.000 0.795 112 P CB 0.749 32.457 31.700 0.014 0.000 1.006 113 K N 1.089 121.499 120.400 0.016 0.000 2.180 113 K HA 0.264 4.584 4.320 0.000 0.000 0.251 113 K C -2.082 174.531 176.600 0.023 0.000 1.014 113 K CA -1.442 54.856 56.287 0.019 0.000 0.913 113 K CB -0.717 31.792 32.500 0.016 0.000 1.008 113 K HN 0.364 nan 8.250 nan 0.000 0.490 114 P HA -0.029 nan 4.420 nan 0.000 0.267 114 P C -1.974 175.346 177.300 0.033 0.000 1.200 114 P CA -0.710 62.412 63.100 0.036 0.000 0.772 114 P CB 0.080 31.817 31.700 0.061 0.000 0.855 115 P HA 0.097 nan 4.420 nan 0.000 0.257 115 P C 0.732 178.032 177.300 -0.001 0.000 1.281 115 P CA 0.577 63.687 63.100 0.016 0.000 0.826 115 P CB 0.358 32.073 31.700 0.026 0.000 1.237 116 K N 0.293 120.698 120.400 0.008 0.000 2.097 116 K HA 0.108 4.428 4.320 0.000 0.000 0.205 116 K C 0.890 177.489 176.600 -0.002 0.000 1.050 116 K CA 1.005 57.295 56.287 0.005 0.000 0.938 116 K CB 0.032 32.539 32.500 0.012 0.000 0.718 116 K HN 0.153 nan 8.250 nan 0.000 0.442 117 A N 0.448 123.270 122.820 0.003 0.000 2.459 117 A HA 0.452 4.773 4.320 0.000 0.000 0.296 117 A C -1.230 176.367 177.584 0.023 0.000 1.039 117 A CA -0.773 51.267 52.037 0.005 0.000 0.698 117 A CB 1.278 20.288 19.000 0.017 0.000 1.261 117 A HN 0.179 nan 8.150 nan 0.000 0.405 118 C N 2.522 121.839 119.300 0.028 0.000 2.369 118 C HA 0.612 5.072 4.460 0.000 0.000 0.322 118 C C 0.043 175.157 174.990 0.206 0.000 1.258 118 C CA -0.489 58.597 59.018 0.114 0.000 1.487 118 C CB 0.267 28.080 27.740 0.122 0.000 2.165 118 C HN 0.713 nan 8.230 nan 0.000 0.483 119 I N 4.460 125.143 120.570 0.188 0.000 2.315 119 I HA 0.336 4.506 4.170 0.000 0.000 0.291 119 I C 0.325 176.559 176.117 0.196 0.000 1.006 119 I CA 0.220 61.617 61.300 0.163 0.000 1.265 119 I CB 0.303 38.352 38.000 0.083 0.000 1.387 119 I HN 0.652 nan 8.210 nan 0.000 0.475 120 H N 5.943 125.072 119.070 0.099 0.000 2.771 120 H HA 0.442 4.999 4.556 0.001 0.000 0.367 120 H C 0.219 175.552 175.328 0.009 0.000 1.172 120 H CA -0.793 55.330 56.048 0.125 0.000 1.186 120 H CB 2.921 32.692 29.762 0.016 0.000 1.790 120 H HN 0.492 nan 8.280 nan 0.000 0.556 121 L N 0.947 122.219 121.223 0.081 0.000 2.616 121 L HA 0.224 4.564 4.340 0.000 0.000 0.229 121 L C 0.137 176.994 176.870 -0.021 0.000 1.110 121 L CA 0.231 55.068 54.840 -0.005 0.000 0.884 121 L CB 0.914 42.900 42.059 -0.121 0.000 1.115 121 L HN 0.120 nan 8.230 nan 0.000 0.481 122 V N -1.134 118.781 119.914 0.002 0.000 2.969 122 V HA 0.344 4.465 4.120 0.000 0.000 0.304 122 V C -1.083 174.998 176.094 -0.022 0.000 1.192 122 V CA -0.635 61.656 62.300 -0.015 0.000 0.962 122 V CB 2.081 33.909 31.823 0.009 0.000 1.045 122 V HN 0.172 nan 8.190 nan 0.000 0.428 123 H N 6.538 125.630 119.070 0.037 0.000 2.886 123 H HA 0.236 4.792 4.556 0.001 0.000 0.329 123 H C -1.826 173.510 175.328 0.013 0.000 1.044 123 H CA -0.616 55.446 56.048 0.024 0.000 1.456 123 H CB 1.063 30.839 29.762 0.024 0.000 1.464 123 H HN 0.463 nan 8.280 nan 0.000 0.573 124 P HA -0.195 nan 4.420 nan 0.000 0.217 124 P C 0.819 178.147 177.300 0.047 0.000 1.148 124 P CA 1.386 64.522 63.100 0.061 0.000 0.828 124 P CB 0.288 32.014 31.700 0.043 0.000 0.783 125 E N -0.792 119.434 120.200 0.043 0.000 2.265 125 E HA -0.166 4.184 4.350 0.000 0.000 0.196 125 E C 1.067 177.681 176.600 0.024 0.000 0.996 125 E CA 0.780 57.181 56.400 0.001 0.000 0.832 125 E CB -0.410 29.265 29.700 -0.041 0.000 0.756 125 E HN 0.337 nan 8.360 nan 0.000 0.491 126 D N -0.000 120.435 120.400 0.059 0.000 2.355 126 D HA -0.070 4.571 4.640 0.000 0.000 0.218 126 D C 1.387 177.715 176.300 0.047 0.000 1.004 126 D CA 0.536 54.566 54.000 0.051 0.000 0.880 126 D CB 0.651 41.498 40.800 0.078 0.000 0.911 126 D HN 0.158 nan 8.370 nan 0.000 0.528 127 V N -3.951 116.001 119.914 0.064 0.000 3.214 127 V HA 0.586 4.707 4.120 0.000 0.000 0.330 127 V C 1.249 177.466 176.094 0.205 0.000 1.403 127 V CA 0.286 62.642 62.300 0.095 0.000 1.143 127 V CB 0.283 32.148 31.823 0.069 0.000 1.098 127 V HN 0.121 nan 8.190 nan 0.000 0.463 128 G N 0.771 109.640 108.800 0.114 0.000 2.176 128 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 128 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 128 G C -0.098 174.803 174.900 0.001 0.000 0.986 128 G CA 0.132 45.276 45.100 0.073 0.000 0.643 128 G HN 0.577 nan 8.290 nan 0.000 0.522 129 L N 0.758 121.981 121.223 0.000 0.000 2.371 129 L HA 0.433 4.773 4.340 0.000 0.000 0.272 129 L C 0.967 177.790 176.870 -0.077 0.000 1.124 129 L CA -0.552 54.264 54.840 -0.040 0.000 0.816 129 L CB 0.742 42.785 42.059 -0.027 0.000 1.129 129 L HN 0.024 nan 8.230 nan 0.000 0.448 130 K N 1.978 122.319 120.400 -0.098 0.000 2.202 130 K HA 0.470 4.790 4.320 0.000 0.000 0.264 130 K C -0.470 176.003 176.600 -0.212 0.000 1.010 130 K CA -0.434 55.772 56.287 -0.134 0.000 0.940 130 K CB 1.592 34.024 32.500 -0.113 0.000 0.983 130 K HN 0.481 nan 8.250 nan 0.000 0.475 131 V N -1.918 117.808 119.914 -0.313 0.000 2.962 131 V HA 0.773 4.893 4.120 0.000 0.000 0.313 131 V C -0.538 175.265 176.094 -0.485 0.000 1.099 131 V CA -0.520 61.426 62.300 -0.590 0.000 0.971 131 V CB 1.983 33.121 31.823 -1.142 0.000 1.028 131 V HN 0.844 nan 8.190 nan 0.000 0.430 132 T N 0.858 115.122 114.554 -0.483 0.000 2.802 132 T HA 0.498 4.848 4.350 0.000 0.000 0.311 132 T C 0.566 175.259 174.700 -0.011 0.000 1.405 132 T CA 0.288 62.267 62.100 -0.201 0.000 1.016 132 T CB 1.875 70.680 68.868 -0.104 0.000 1.352 132 T HN 1.567 nan 8.240 nan 0.000 0.498 133 S N 0.836 116.583 115.700 0.078 0.000 2.535 133 S HA 0.232 4.703 4.470 0.000 0.000 0.214 133 S C 0.237 174.896 174.600 0.097 0.000 0.980 133 S CA -0.151 58.143 58.200 0.158 0.000 0.907 133 S CB 0.130 63.421 63.200 0.151 0.000 0.790 133 S HN 0.636 nan 8.310 nan 0.000 0.510 134 D N 1.913 122.344 120.400 0.051 0.000 2.412 134 D HA 0.266 4.906 4.640 0.000 0.000 0.224 134 D C -0.182 176.128 176.300 0.015 0.000 1.093 134 D CA -0.257 53.768 54.000 0.042 0.000 0.850 134 D CB 1.179 41.997 40.800 0.030 0.000 1.046 134 D HN -0.084 nan 8.370 nan 0.000 0.507 135 D N 2.960 123.371 120.400 0.019 0.000 2.182 135 D HA -0.130 4.510 4.640 0.000 0.000 0.201 135 D C 1.808 178.055 176.300 -0.089 0.000 0.986 135 D CA 0.886 54.826 54.000 -0.100 0.000 0.847 135 D CB 0.280 41.003 40.800 -0.129 0.000 0.942 135 D HN 0.484 nan 8.370 nan 0.000 0.467 136 R N 0.582 121.112 120.500 0.050 0.000 2.075 136 R HA -0.087 4.253 4.340 0.000 0.000 0.232 136 R C 2.235 178.552 176.300 0.028 0.000 1.126 136 R CA 1.017 57.166 56.100 0.081 0.000 0.963 136 R CB -0.225 30.140 30.300 0.108 0.000 0.858 136 R HN 0.305 nan 8.270 nan 0.000 0.435 137 E N 1.067 121.273 120.200 0.010 0.000 2.085 137 E HA -0.220 4.130 4.350 0.000 0.000 0.194 137 E C 1.969 178.552 176.600 -0.029 0.000 0.994 137 E CA 1.298 57.694 56.400 -0.007 0.000 0.801 137 E CB -0.046 29.647 29.700 -0.012 0.000 0.743 137 E HN 0.357 nan 8.360 nan 0.000 0.453 138 A N 1.004 123.793 122.820 -0.052 0.000 1.883 138 A HA -0.172 4.149 4.320 0.000 0.000 0.217 138 A C 2.454 179.997 177.584 -0.068 0.000 1.186 138 A CA 2.090 54.083 52.037 -0.073 0.000 0.624 138 A CB -1.013 17.927 19.000 -0.101 0.000 0.822 138 A HN 0.365 nan 8.150 nan 0.000 0.444 139 V N -1.773 118.095 119.914 -0.076 0.000 2.809 139 V HA 0.014 4.134 4.120 0.000 0.000 0.256 139 V C 0.643 176.741 176.094 0.008 0.000 1.080 139 V CA 0.905 63.184 62.300 -0.035 0.000 1.102 139 V CB -1.106 30.711 31.823 -0.011 0.000 0.705 139 V HN 0.500 nan 8.190 nan 0.000 0.475 140 E N 1.489 121.694 120.200 0.009 0.000 2.493 140 E HA 0.385 4.735 4.350 0.000 0.000 0.255 140 E C 1.326 177.928 176.600 0.003 0.000 0.999 140 E CA 0.823 57.232 56.400 0.016 0.000 0.934 140 E CB 0.149 29.858 29.700 0.014 0.000 0.940 140 E HN 0.700 nan 8.360 nan 0.000 0.473 141 G N 2.674 111.479 108.800 0.007 0.000 2.166 141 G HA2 -0.345 3.616 3.960 0.000 0.000 0.260 141 G HA3 -0.345 3.616 3.960 0.000 0.000 0.260 141 G C 0.303 175.198 174.900 -0.009 0.000 0.986 141 G CA 0.108 45.207 45.100 -0.002 0.000 0.683 141 G HN 0.741 nan 8.290 nan 0.000 0.527 142 A N -0.019 122.796 122.820 -0.008 0.000 2.409 142 A HA 0.569 4.890 4.320 0.000 0.000 0.267 142 A C 1.153 178.728 177.584 -0.015 0.000 1.127 142 A CA 0.506 52.532 52.037 -0.018 0.000 0.795 142 A CB 0.372 19.360 19.000 -0.020 0.000 1.061 142 A HN 0.280 nan 8.150 nan 0.000 0.502 143 D N 1.466 121.851 120.400 -0.024 0.000 2.194 143 D HA 0.050 4.691 4.640 0.000 0.000 0.204 143 D C 0.203 176.487 176.300 -0.027 0.000 0.964 143 D CA 1.420 55.406 54.000 -0.023 0.000 0.846 143 D CB 0.224 41.008 40.800 -0.027 0.000 0.962 143 D HN 0.573 nan 8.370 nan 0.000 0.490 144 I N 1.064 121.609 120.570 -0.041 0.000 2.533 144 I HA 0.193 4.363 4.170 0.000 0.000 0.290 144 I C -0.859 175.233 176.117 -0.042 0.000 1.056 144 I CA -0.805 60.465 61.300 -0.051 0.000 1.057 144 I CB 3.093 41.033 38.000 -0.099 0.000 1.240 144 I HN -0.389 nan 8.210 nan 0.000 0.423 145 V N 6.889 126.799 119.914 -0.007 0.000 2.334 145 V HA 0.427 4.547 4.120 0.000 0.000 0.281 145 V C 0.009 176.142 176.094 0.066 0.000 1.016 145 V CA -0.364 61.954 62.300 0.030 0.000 0.832 145 V CB 1.507 33.379 31.823 0.081 0.000 0.999 145 V HN 0.474 nan 8.190 nan 0.000 0.439 146 I N 5.114 125.705 120.570 0.036 0.000 2.304 146 I HA 0.354 4.524 4.170 0.000 0.000 0.291 146 I C 0.742 176.986 176.117 0.213 0.000 1.018 146 I CA -0.036 61.313 61.300 0.080 0.000 1.260 146 I CB 1.729 39.707 38.000 -0.037 0.000 1.390 146 I HN 0.691 nan 8.210 nan 0.000 0.475 147 T N 3.034 117.756 114.554 0.281 0.000 2.902 147 T HA 0.328 4.678 4.350 0.000 0.000 0.283 147 T C -0.591 174.336 174.700 0.379 0.000 1.009 147 T CA -0.570 61.728 62.100 0.331 0.000 1.051 147 T CB 1.789 70.911 68.868 0.422 0.000 0.999 147 T HN 0.693 nan 8.240 nan 0.000 0.474 148 W N 5.247 126.636 121.300 0.149 0.000 1.713 148 W HA 0.416 5.076 4.660 -0.001 0.000 0.303 148 W C -2.202 174.383 176.519 0.109 0.000 0.915 148 W CA -0.887 56.527 57.345 0.115 0.000 1.751 148 W CB 0.334 29.862 29.460 0.112 0.000 1.955 148 W HN 0.633 nan 8.180 nan 0.000 0.405 149 L N 3.175 124.440 121.223 0.070 0.000 2.332 149 L HA 0.591 4.931 4.340 0.000 0.000 0.269 149 L C -1.763 175.101 176.870 -0.009 0.000 1.016 149 L CA -2.127 52.773 54.840 0.100 0.000 0.809 149 L CB 1.290 43.457 42.059 0.181 0.000 1.280 149 L HN -0.070 nan 8.230 nan 0.000 0.447 150 P HA 0.022 nan 4.420 nan 0.000 0.270 150 P C -1.113 176.170 177.300 -0.029 0.000 1.223 150 P CA -0.313 62.783 63.100 -0.006 0.000 0.785 150 P CB 0.439 32.154 31.700 0.025 0.000 0.923 151 K N 1.168 121.539 120.400 -0.048 0.000 2.349 151 K HA 0.420 4.740 4.320 0.000 0.000 0.289 151 K C 0.797 177.382 176.600 -0.026 0.000 1.064 151 K CA 0.318 56.575 56.287 -0.049 0.000 0.947 151 K CB -0.399 32.064 32.500 -0.061 0.000 1.007 151 K HN 0.720 nan 8.250 nan 0.000 0.478 152 G N 3.002 111.792 108.800 -0.017 0.000 4.320 152 G HA2 -0.171 3.790 3.960 0.000 0.000 0.150 152 G HA3 -0.171 3.790 3.960 0.000 0.000 0.150 152 G C 0.457 175.353 174.900 -0.008 0.000 0.889 152 G CA -0.216 44.875 45.100 -0.015 0.000 0.877 152 G HN 0.659 nan 8.290 nan 0.000 0.425 153 N N 1.365 120.057 118.700 -0.014 0.000 2.550 153 N HA 0.035 4.775 4.740 0.000 0.000 0.186 153 N C 1.470 176.972 175.510 -0.013 0.000 1.110 153 N CA 0.654 53.694 53.050 -0.017 0.000 0.912 153 N CB 0.004 38.481 38.487 -0.018 0.000 0.968 153 N HN 0.169 nan 8.380 nan 0.000 0.448 154 K N 0.555 120.954 120.400 -0.002 0.000 2.314 154 K HA 0.101 4.421 4.320 0.000 0.000 0.198 154 K C 1.689 178.296 176.600 0.011 0.000 1.045 154 K CA 0.353 56.644 56.287 0.007 0.000 0.988 154 K CB 0.109 32.620 32.500 0.019 0.000 0.783 154 K HN 0.475 nan 8.250 nan 0.000 0.484 155 Q N 0.240 120.050 119.800 0.017 0.000 2.119 155 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 155 Q C -0.895 175.074 176.000 -0.052 0.000 0.972 155 Q CA 1.056 56.877 55.803 0.032 0.000 0.847 155 Q CB -0.816 27.980 28.738 0.095 0.000 0.903 155 Q HN 0.163 nan 8.270 nan 0.000 0.433 156 P HA -0.172 nan 4.420 nan 0.000 0.216 156 P C 0.513 177.721 177.300 -0.153 0.000 1.153 156 P CA 1.384 64.389 63.100 -0.157 0.000 0.858 156 P CB -0.023 31.604 31.700 -0.121 0.000 0.789 157 D N -1.186 119.161 120.400 -0.089 0.000 2.178 157 D HA -0.060 4.580 4.640 0.000 0.000 0.202 157 D C 1.981 178.246 176.300 -0.059 0.000 0.974 157 D CA 0.869 54.827 54.000 -0.069 0.000 0.841 157 D CB -0.466 40.314 40.800 -0.033 0.000 0.953 157 D HN 0.214 nan 8.370 nan 0.000 0.478 158 I N 0.512 121.066 120.570 -0.028 0.000 2.233 158 I HA -0.180 3.990 4.170 0.000 0.000 0.243 158 I C 2.327 178.402 176.117 -0.071 0.000 1.093 158 I CA 0.698 62.029 61.300 0.051 0.000 1.380 158 I CB -0.013 38.079 38.000 0.154 0.000 1.067 158 I HN -0.087 nan 8.210 nan 0.000 0.413 159 I N 1.175 121.572 120.570 -0.287 0.000 2.315 159 I HA -0.270 3.901 4.170 0.000 0.000 0.248 159 I C 2.517 178.140 176.117 -0.825 0.000 1.117 159 I CA 1.201 61.993 61.300 -0.847 0.000 1.404 159 I CB -0.388 37.175 38.000 -0.728 0.000 1.071 159 I HN 0.267 nan 8.210 nan 0.000 0.419 160 K N 1.577 121.708 120.400 -0.448 0.000 2.281 160 K HA -0.184 4.137 4.320 0.000 0.000 0.203 160 K C 1.738 178.201 176.600 -0.228 0.000 1.046 160 K CA 1.361 57.461 56.287 -0.313 0.000 0.938 160 K CB -0.301 32.080 32.500 -0.199 0.000 0.737 160 K HN 0.261 nan 8.250 nan 0.000 0.458 161 K N 0.245 120.533 120.400 -0.187 0.000 2.366 161 K HA -0.043 4.277 4.320 0.000 0.000 0.198 161 K C 1.155 177.794 176.600 0.066 0.000 1.044 161 K CA 1.207 57.479 56.287 -0.025 0.000 0.973 161 K CB 0.010 32.548 32.500 0.063 0.000 0.767 161 K HN 0.455 nan 8.250 nan 0.000 0.475 162 F N -3.470 116.500 119.950 0.033 0.000 2.871 162 F HA 0.490 5.017 4.527 0.000 0.000 0.344 162 F C 1.538 177.385 175.800 0.079 0.000 1.078 162 F CA -0.496 57.538 58.000 0.058 0.000 1.149 162 F CB -0.222 38.825 39.000 0.078 0.000 1.087 162 F HN -0.213 nan 8.300 nan 0.000 0.557 163 A N 1.978 124.679 122.820 -0.199 0.000 1.940 163 A HA -0.238 4.083 4.320 0.000 0.000 0.219 163 A C 2.041 179.699 177.584 0.123 0.000 1.176 163 A CA 2.140 54.176 52.037 -0.003 0.000 0.631 163 A CB -1.151 17.757 19.000 -0.154 0.000 0.814 163 A HN 0.626 nan 8.150 nan 0.000 0.446 164 D N -0.024 120.416 120.400 0.068 0.000 2.310 164 D HA 0.037 4.677 4.640 0.000 0.000 0.212 164 D C 1.492 177.848 176.300 0.094 0.000 0.965 164 D CA 1.145 55.186 54.000 0.069 0.000 0.879 164 D CB -0.195 40.628 40.800 0.039 0.000 0.921 164 D HN 0.415 nan 8.370 nan 0.000 0.510 165 A N 0.479 123.383 122.820 0.139 0.000 2.238 165 A HA 0.228 4.548 4.320 0.000 0.000 0.210 165 A C 1.351 179.010 177.584 0.125 0.000 1.179 165 A CA -0.360 51.753 52.037 0.126 0.000 0.827 165 A CB -0.192 18.893 19.000 0.143 0.000 0.856 165 A HN 0.185 nan 8.150 nan 0.000 0.488 166 I N 1.533 122.199 120.570 0.160 0.000 2.529 166 I HA 0.173 4.343 4.170 0.000 0.000 0.284 166 I C -2.252 173.909 176.117 0.074 0.000 1.082 166 I CA -1.980 59.399 61.300 0.131 0.000 1.406 166 I CB 0.838 38.940 38.000 0.170 0.000 1.405 166 I HN 0.022 nan 8.210 nan 0.000 0.548 167 P HA -0.027 nan 4.420 nan 0.000 0.267 167 P C -0.318 176.996 177.300 0.023 0.000 1.200 167 P CA -0.220 62.898 63.100 0.030 0.000 0.772 167 P CB 0.410 32.121 31.700 0.017 0.000 0.855 168 E N 1.635 121.848 120.200 0.021 0.000 2.529 168 E HA 0.059 4.409 4.350 0.000 0.000 0.259 168 E C 1.156 177.761 176.600 0.008 0.000 0.966 168 E CA 0.998 57.408 56.400 0.015 0.000 0.937 168 E CB -0.473 29.236 29.700 0.015 0.000 0.923 168 E HN 0.770 nan 8.360 nan 0.000 0.468 169 G N 2.663 111.465 108.800 0.003 0.000 2.175 169 G HA2 -0.366 3.594 3.960 0.000 0.000 0.265 169 G HA3 -0.366 3.594 3.960 0.000 0.000 0.265 169 G C 0.400 175.296 174.900 -0.006 0.000 0.979 169 G CA 0.275 45.375 45.100 -0.000 0.000 0.663 169 G HN 0.882 nan 8.290 nan 0.000 0.533 170 A N -0.471 122.343 122.820 -0.010 0.000 2.507 170 A HA 0.532 4.852 4.320 0.000 0.000 0.235 170 A C 0.764 178.334 177.584 -0.023 0.000 1.070 170 A CA 0.461 52.490 52.037 -0.013 0.000 0.768 170 A CB 0.229 19.224 19.000 -0.008 0.000 1.011 170 A HN 0.859 nan 8.150 nan 0.000 0.502 171 I N 1.413 121.976 120.570 -0.013 0.000 2.371 171 I HA 0.294 4.464 4.170 0.000 0.000 0.290 171 I C -0.575 175.542 176.117 0.000 0.000 1.028 171 I CA -0.121 61.179 61.300 -0.000 0.000 1.345 171 I CB 1.111 39.116 38.000 0.009 0.000 1.407 171 I HN 0.249 nan 8.210 nan 0.000 0.501 172 V N 4.870 124.789 119.914 0.008 0.000 2.531 172 V HA 0.507 4.627 4.120 0.000 0.000 0.301 172 V C 0.085 176.341 176.094 0.269 0.000 1.034 172 V CA -0.534 61.809 62.300 0.071 0.000 0.865 172 V CB 1.952 33.675 31.823 -0.168 0.000 0.995 172 V HN 0.865 nan 8.190 nan 0.000 0.424 173 T N 0.910 115.639 114.554 0.292 0.000 2.924 173 T HA 0.849 5.199 4.350 0.000 0.000 0.291 173 T C -0.721 173.981 174.700 0.004 0.000 1.045 173 T CA -0.662 61.552 62.100 0.189 0.000 1.015 173 T CB 2.019 70.954 68.868 0.113 0.000 1.103 173 T HN 0.996 nan 8.240 nan 0.000 0.496 174 H N -0.048 118.821 119.070 -0.336 0.000 2.855 174 H HA 0.921 5.477 4.556 0.000 0.000 0.363 174 H C -0.114 175.111 175.328 -0.172 0.000 1.185 174 H CA -0.907 54.794 56.048 -0.578 0.000 1.174 174 H CB 1.319 30.338 29.762 -1.239 0.000 1.857 174 H HN 0.929 nan 8.280 nan 0.000 0.565 175 A N -0.039 122.713 122.820 -0.114 0.000 3.837 175 A HA 0.355 4.675 4.320 0.000 0.000 0.159 175 A C 1.109 178.457 177.584 -0.394 0.000 1.157 175 A CA -0.135 51.746 52.037 -0.261 0.000 0.890 175 A CB -0.112 18.723 19.000 -0.276 0.000 1.553 175 A HN 0.918 nan 8.150 nan 0.000 0.642 176 C N 0.355 119.221 119.300 -0.725 0.000 2.472 176 C HA 0.084 4.544 4.460 0.000 0.000 0.278 176 C C 2.228 177.084 174.990 -0.222 0.000 1.447 176 C CA 1.152 59.840 59.018 -0.550 0.000 1.773 176 C CB -1.923 25.534 27.740 -0.472 0.000 1.793 176 C HN 0.828 nan 8.230 nan 0.000 0.544 177 T N -2.055 112.353 114.554 -0.243 0.000 3.129 177 T HA 0.375 4.725 4.350 0.000 0.000 0.251 177 T C 0.167 174.803 174.700 -0.105 0.000 1.117 177 T CA 0.271 62.271 62.100 -0.166 0.000 1.034 177 T CB 0.082 68.837 68.868 -0.188 0.000 0.968 177 T HN 0.597 nan 8.240 nan 0.000 0.526 178 I N 0.795 121.299 120.570 -0.110 0.000 2.787 178 I HA 0.440 4.610 4.170 0.000 0.000 0.294 178 I C -3.006 172.965 176.117 -0.242 0.000 1.365 178 I CA -2.815 58.401 61.300 -0.140 0.000 1.029 178 I CB 2.608 40.539 38.000 -0.115 0.000 1.313 178 I HN -0.158 nan 8.210 nan 0.000 0.431 179 P HA 0.307 nan 4.420 nan 0.000 0.277 179 P C 0.220 177.308 177.300 -0.354 0.000 1.240 179 P CA -0.279 62.714 63.100 -0.178 0.000 0.798 179 P CB 0.732 32.390 31.700 -0.070 0.000 0.979 180 T N -0.346 114.061 114.554 -0.246 0.000 2.720 180 T HA -0.148 4.202 4.350 0.000 0.000 0.268 180 T C 1.534 176.053 174.700 -0.302 0.000 1.037 180 T CA 2.137 64.144 62.100 -0.154 0.000 1.144 180 T CB -1.091 67.891 68.868 0.191 0.000 0.864 180 T HN 0.472 nan 8.240 nan 0.000 0.444 181 T N 1.726 116.118 114.554 -0.269 0.000 2.684 181 T HA -0.098 4.252 4.350 0.000 0.000 0.267 181 T C 1.936 176.529 174.700 -0.179 0.000 1.036 181 T CA 1.226 63.147 62.100 -0.298 0.000 1.148 181 T CB -0.177 68.660 68.868 -0.050 0.000 0.863 181 T HN 0.383 nan 8.240 nan 0.000 0.436 182 K N -0.127 120.213 120.400 -0.101 0.000 2.057 182 K HA -0.072 4.248 4.320 0.000 0.000 0.207 182 K C 2.103 178.692 176.600 -0.018 0.000 1.049 182 K CA 1.062 57.316 56.287 -0.055 0.000 0.931 182 K CB -0.286 32.188 32.500 -0.043 0.000 0.714 182 K HN 0.264 nan 8.250 nan 0.000 0.440 183 F N 1.340 121.183 119.950 -0.179 0.000 2.075 183 F HA -0.172 4.356 4.527 0.001 0.000 0.297 183 F C 2.088 177.939 175.800 0.085 0.000 1.113 183 F CA 1.618 59.579 58.000 -0.064 0.000 1.218 183 F CB -0.588 38.335 39.000 -0.128 0.000 0.984 183 F HN 0.075 nan 8.300 nan 0.000 0.472 184 A N -0.197 122.631 122.820 0.014 0.000 1.940 184 A HA -0.255 4.065 4.320 0.000 0.000 0.219 184 A C 2.135 179.724 177.584 0.008 0.000 1.176 184 A CA 1.985 54.012 52.037 -0.016 0.000 0.631 184 A CB -0.790 18.055 19.000 -0.260 0.000 0.814 184 A HN 0.371 nan 8.150 nan 0.000 0.446 185 K N 0.324 120.694 120.400 -0.050 0.000 2.097 185 K HA -0.032 4.288 4.320 0.000 0.000 0.206 185 K C 1.568 178.113 176.600 -0.092 0.000 1.049 185 K CA 1.478 57.742 56.287 -0.039 0.000 0.933 185 K CB -0.555 31.920 32.500 -0.041 0.000 0.717 185 K HN 0.536 nan 8.250 nan 0.000 0.442 186 I N -0.209 120.247 120.570 -0.189 0.000 2.127 186 I HA -0.286 3.884 4.170 0.000 0.000 0.241 186 I C 1.775 177.648 176.117 -0.407 0.000 1.075 186 I CA 1.479 62.565 61.300 -0.357 0.000 1.334 186 I CB -0.356 37.306 38.000 -0.563 0.000 1.040 186 I HN 0.062 nan 8.210 nan 0.000 0.405 187 F N 0.975 120.783 119.950 -0.237 0.000 2.171 187 F HA -0.192 4.335 4.527 0.000 0.000 0.300 187 F C 2.564 178.301 175.800 -0.105 0.000 1.090 187 F CA 1.458 59.346 58.000 -0.186 0.000 1.293 187 F CB -0.543 38.334 39.000 -0.206 0.000 1.013 187 F HN -0.031 nan 8.300 nan 0.000 0.486 188 K N 0.424 120.873 120.400 0.082 0.000 2.057 188 K HA -0.189 4.132 4.320 0.000 0.000 0.207 188 K C 1.468 178.071 176.600 0.005 0.000 1.049 188 K CA 1.885 58.204 56.287 0.052 0.000 0.931 188 K CB -0.213 32.320 32.500 0.056 0.000 0.714 188 K HN 0.079 nan 8.250 nan 0.000 0.440 189 D N 0.681 121.058 120.400 -0.039 0.000 2.264 189 D HA -0.100 4.540 4.640 0.000 0.000 0.208 189 D C 1.321 177.583 176.300 -0.064 0.000 0.966 189 D CA 0.842 54.808 54.000 -0.056 0.000 0.864 189 D CB 0.141 40.892 40.800 -0.083 0.000 0.933 189 D HN 0.271 nan 8.370 nan 0.000 0.499 190 L N -0.603 120.574 121.223 -0.077 0.000 2.653 190 L HA 0.236 4.577 4.340 0.000 0.000 0.231 190 L C 1.146 178.005 176.870 -0.019 0.000 1.153 190 L CA -0.065 54.731 54.840 -0.074 0.000 0.933 190 L CB 0.124 42.099 42.059 -0.141 0.000 1.175 190 L HN 0.007 nan 8.230 nan 0.000 0.473 191 G N 0.920 109.720 108.800 0.001 0.000 2.221 191 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 191 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 191 G C 0.434 175.358 174.900 0.040 0.000 1.041 191 G CA -0.077 45.034 45.100 0.018 0.000 0.807 191 G HN 0.262 nan 8.290 nan 0.000 0.502 192 R N -0.214 120.328 120.500 0.070 0.000 2.865 192 R HA 0.261 4.601 4.340 0.000 0.000 0.370 192 R C 1.243 177.592 176.300 0.082 0.000 1.168 192 R CA -0.293 55.863 56.100 0.092 0.000 1.058 192 R CB 0.013 30.415 30.300 0.170 0.000 1.419 192 R HN 0.628 nan 8.270 nan 0.000 0.580 193 E N 0.778 121.016 120.200 0.064 0.000 2.333 193 E HA -0.174 4.176 4.350 0.000 0.000 0.198 193 E C 1.104 177.730 176.600 0.043 0.000 1.007 193 E CA 1.275 57.711 56.400 0.060 0.000 0.845 193 E CB 0.260 29.991 29.700 0.051 0.000 0.766 193 E HN 0.437 nan 8.360 nan 0.000 0.507 194 D N 0.543 120.961 120.400 0.031 0.000 2.269 194 D HA -0.140 4.500 4.640 0.000 0.000 0.208 194 D C 0.747 177.050 176.300 0.005 0.000 0.963 194 D CA 0.371 54.383 54.000 0.020 0.000 0.864 194 D CB -0.036 40.775 40.800 0.018 0.000 0.936 194 D HN 0.173 nan 8.370 nan 0.000 0.505 195 L N 1.343 122.555 121.223 -0.017 0.000 2.439 195 L HA 0.086 4.426 4.340 0.000 0.000 0.269 195 L C 0.656 177.500 176.870 -0.044 0.000 1.179 195 L CA -0.277 54.521 54.840 -0.069 0.000 0.828 195 L CB 0.356 42.293 42.059 -0.203 0.000 1.106 195 L HN -0.107 nan 8.230 nan 0.000 0.467 196 N N 3.785 122.466 118.700 -0.032 0.000 2.469 196 N HA 0.245 4.985 4.740 0.000 0.000 0.239 196 N C -0.631 174.903 175.510 0.039 0.000 1.053 196 N CA -0.312 52.750 53.050 0.021 0.000 0.937 196 N CB 0.993 39.498 38.487 0.029 0.000 1.163 196 N HN 0.291 nan 8.380 nan 0.000 0.509 197 I N 1.401 122.028 120.570 0.095 0.000 2.342 197 I HA 0.283 4.454 4.170 0.000 0.000 0.291 197 I C 1.105 177.388 176.117 0.277 0.000 1.010 197 I CA 0.025 61.428 61.300 0.173 0.000 1.308 197 I CB 0.883 38.986 38.000 0.172 0.000 1.400 197 I HN 0.318 nan 8.210 nan 0.000 0.488 198 T N 4.076 118.805 114.554 0.292 0.000 2.612 198 T HA 0.612 4.962 4.350 0.000 0.000 0.296 198 T C -0.814 173.976 174.700 0.151 0.000 1.148 198 T CA -0.283 61.968 62.100 0.251 0.000 1.077 198 T CB 1.423 70.403 68.868 0.187 0.000 1.591 198 T HN 0.669 nan 8.240 nan 0.000 0.479 199 S N 0.196 115.907 115.700 0.019 0.000 2.566 199 S HA 0.705 5.175 4.470 0.000 0.000 0.298 199 S C -1.568 173.057 174.600 0.042 0.000 1.083 199 S CA -0.626 57.406 58.200 -0.280 0.000 0.978 199 S CB 1.654 64.625 63.200 -0.381 0.000 1.073 199 S HN 0.727 nan 8.310 nan 0.000 0.491 200 Y N 1.997 122.233 120.300 -0.107 0.000 2.535 200 Y HA 0.326 4.877 4.550 0.002 0.000 0.351 200 Y C -0.458 175.547 175.900 0.175 0.000 1.050 200 Y CA -0.514 57.589 58.100 0.005 0.000 1.168 200 Y CB 0.165 38.581 38.460 -0.074 0.000 1.116 200 Y HN 0.977 nan 8.280 nan 0.000 0.654 201 H N 5.103 124.212 119.070 0.065 0.000 2.488 201 H HA 0.376 4.933 4.556 0.001 0.000 0.322 201 H C -2.198 173.304 175.328 0.291 0.000 1.078 201 H CA -2.655 53.495 56.048 0.170 0.000 1.260 201 H CB 2.326 32.136 29.762 0.080 0.000 1.425 201 H HN 0.271 nan 8.280 nan 0.000 0.471 202 P HA 0.063 nan 4.420 nan 0.000 0.235 202 P C 0.707 178.330 177.300 0.537 0.000 1.177 202 P CA 1.220 64.646 63.100 0.543 0.000 0.785 202 P CB 0.405 32.388 31.700 0.471 0.000 0.885 203 G N -0.467 108.668 108.800 0.558 0.000 2.233 203 G HA2 -0.269 3.692 3.960 0.000 0.000 0.270 203 G HA3 -0.269 3.692 3.960 0.000 0.000 0.270 203 G C 0.122 175.093 174.900 0.118 0.000 1.011 203 G CA 0.264 45.447 45.100 0.138 0.000 0.762 203 G HN 0.738 nan 8.290 nan 0.000 0.511 204 C N -2.424 116.964 119.300 0.147 0.000 3.209 204 C HA 0.529 4.989 4.460 0.000 0.000 0.353 204 C C 0.091 175.107 174.990 0.043 0.000 1.436 204 C CA -0.060 58.995 59.018 0.063 0.000 1.186 204 C CB 0.690 28.475 27.740 0.074 0.000 1.550 204 C HN 1.605 nan 8.230 nan 0.000 0.435 205 V N 1.117 121.001 119.914 -0.051 0.000 2.530 205 V HA 0.476 4.596 4.120 0.000 0.000 0.282 205 V C -1.759 174.359 176.094 0.041 0.000 1.048 205 V CA -0.735 61.528 62.300 -0.062 0.000 0.997 205 V CB 0.790 32.416 31.823 -0.328 0.000 0.987 205 V HN 0.769 nan 8.190 nan 0.000 0.477 206 P HA -0.166 nan 4.420 nan 0.000 0.218 206 P C 1.462 178.799 177.300 0.062 0.000 1.148 206 P CA 1.571 64.708 63.100 0.062 0.000 0.822 206 P CB 0.096 31.686 31.700 -0.183 0.000 0.784 207 E N -0.483 119.738 120.200 0.035 0.000 2.338 207 E HA -0.158 4.192 4.350 0.000 0.000 0.197 207 E C 1.779 178.388 176.600 0.014 0.000 1.007 207 E CA 0.885 57.308 56.400 0.038 0.000 0.849 207 E CB -0.824 28.889 29.700 0.022 0.000 0.774 207 E HN 0.315 nan 8.360 nan 0.000 0.506 208 M N 0.043 119.646 119.600 0.005 0.000 2.556 208 M HA 0.116 4.597 4.480 0.000 0.000 0.264 208 M C 0.101 176.438 176.300 0.063 0.000 1.163 208 M CA 0.719 56.033 55.300 0.023 0.000 1.186 208 M CB 0.627 33.221 32.600 -0.010 0.000 1.321 208 M HN -0.222 nan 8.290 nan 0.000 0.485 209 K N 0.411 120.857 120.400 0.077 0.000 2.378 209 K HA 0.443 4.763 4.320 0.000 0.000 0.252 209 K C -0.723 175.941 176.600 0.108 0.000 0.931 209 K CA -0.637 55.707 56.287 0.095 0.000 0.794 209 K CB 1.958 34.524 32.500 0.111 0.000 1.181 209 K HN 0.202 nan 8.250 nan 0.000 0.425 210 G N 3.158 112.011 108.800 0.088 0.000 2.639 210 G HA2 0.217 4.178 3.960 0.000 0.000 0.312 210 G HA3 0.217 4.178 3.960 0.000 0.000 0.312 210 G C -0.560 174.368 174.900 0.047 0.000 0.911 210 G CA 0.036 45.176 45.100 0.067 0.000 1.410 210 G HN 0.604 nan 8.290 nan 0.000 0.469 211 Q N -0.278 119.555 119.800 0.056 0.000 2.594 211 Q HA 0.666 5.006 4.340 0.000 0.000 0.278 211 Q C -2.343 173.626 176.000 -0.052 0.000 0.961 211 Q CA -1.061 54.741 55.803 -0.002 0.000 0.844 211 Q CB 2.285 31.115 28.738 0.153 0.000 1.475 211 Q HN 0.425 nan 8.270 nan 0.000 0.389 212 V N 1.458 121.207 119.914 -0.274 0.000 3.087 212 V HA 0.642 4.763 4.120 0.000 0.000 0.306 212 V C -2.171 173.663 176.094 -0.433 0.000 1.187 212 V CA -0.472 61.652 62.300 -0.294 0.000 0.999 212 V CB 2.442 33.891 31.823 -0.624 0.000 1.049 212 V HN 0.800 nan 8.190 nan 0.000 0.431 213 Y N 5.433 125.752 120.300 0.030 0.000 2.331 213 Y HA 0.696 5.246 4.550 -0.001 0.000 0.334 213 Y C 0.049 175.980 175.900 0.051 0.000 0.960 213 Y CA -0.609 57.540 58.100 0.082 0.000 1.130 213 Y CB 1.884 40.339 38.460 -0.008 0.000 1.164 213 Y HN 0.430 nan 8.280 nan 0.000 0.458 214 I N 3.393 124.070 120.570 0.178 0.000 2.410 214 I HA 0.543 4.713 4.170 0.000 0.000 0.286 214 I C -0.207 176.001 176.117 0.152 0.000 1.009 214 I CA -0.886 60.503 61.300 0.148 0.000 1.111 214 I CB 1.449 39.539 38.000 0.150 0.000 1.262 214 I HN 0.709 nan 8.210 nan 0.000 0.443 215 A N 6.169 129.083 122.820 0.158 0.000 2.409 215 A HA 0.419 4.739 4.320 0.000 0.000 0.262 215 A C -0.049 177.645 177.584 0.183 0.000 1.113 215 A CA -0.177 51.972 52.037 0.187 0.000 0.790 215 A CB 0.216 19.368 19.000 0.253 0.000 1.046 215 A HN 0.743 nan 8.150 nan 0.000 0.496 216 E N 0.368 120.657 120.200 0.148 0.000 2.222 216 E HA 0.579 4.930 4.350 0.000 0.000 0.272 216 E C 0.826 177.484 176.600 0.097 0.000 0.982 216 E CA 0.156 56.618 56.400 0.104 0.000 0.842 216 E CB 1.410 31.137 29.700 0.045 0.000 1.144 216 E HN 1.076 nan 8.360 nan 0.000 0.397 217 G N 1.012 109.813 108.800 0.002 0.000 2.380 217 G HA2 -0.235 3.726 3.960 0.000 0.000 0.197 217 G HA3 -0.235 3.726 3.960 0.000 0.000 0.197 217 G C 0.179 174.789 174.900 -0.484 0.000 1.001 217 G CA -0.401 44.552 45.100 -0.244 0.000 0.668 217 G HN 0.535 nan 8.290 nan 0.000 0.483 218 Y N 1.225 121.572 120.300 0.079 0.000 2.588 218 Y HA 0.736 5.286 4.550 -0.000 0.000 0.247 218 Y C 1.006 176.947 175.900 0.069 0.000 1.157 218 Y CA 0.214 58.364 58.100 0.083 0.000 1.215 218 Y CB 1.142 39.676 38.460 0.123 0.000 1.245 218 Y HN 0.639 nan 8.280 nan 0.000 0.534 219 A N 0.034 122.941 122.820 0.144 0.000 2.556 219 A HA 0.660 4.981 4.320 0.000 0.000 0.294 219 A C -0.156 177.460 177.584 0.053 0.000 1.091 219 A CA -0.602 51.495 52.037 0.101 0.000 0.704 219 A CB 0.625 19.695 19.000 0.116 0.000 1.300 219 A HN 0.111 nan 8.150 nan 0.000 0.406 220 S N -0.115 115.608 115.700 0.039 0.000 2.576 220 S HA 0.131 4.601 4.470 0.000 0.000 0.272 220 S C 0.777 175.391 174.600 0.024 0.000 1.352 220 S CA 0.628 58.842 58.200 0.023 0.000 1.021 220 S CB 0.828 64.040 63.200 0.020 0.000 0.887 220 S HN 0.816 nan 8.310 nan 0.000 0.542 221 E N 0.753 120.960 120.200 0.012 0.000 2.153 221 E HA -0.193 4.157 4.350 0.000 0.000 0.194 221 E C 1.518 178.128 176.600 0.016 0.000 0.988 221 E CA 1.456 57.861 56.400 0.008 0.000 0.811 221 E CB -0.069 29.629 29.700 -0.002 0.000 0.746 221 E HN 0.801 nan 8.360 nan 0.000 0.466 222 E N 0.335 120.546 120.200 0.019 0.000 2.031 222 E HA -0.169 4.182 4.350 0.000 0.000 0.193 222 E C 1.859 178.480 176.600 0.034 0.000 0.994 222 E CA 1.283 57.697 56.400 0.024 0.000 0.800 222 E CB -0.381 29.330 29.700 0.018 0.000 0.752 222 E HN 0.336 nan 8.360 nan 0.000 0.447 223 A N 0.604 123.445 122.820 0.035 0.000 1.883 223 A HA -0.202 4.118 4.320 0.000 0.000 0.217 223 A C 2.523 180.145 177.584 0.064 0.000 1.186 223 A CA 1.761 53.824 52.037 0.044 0.000 0.624 223 A CB -0.933 18.093 19.000 0.044 0.000 0.822 223 A HN 0.151 nan 8.150 nan 0.000 0.444 224 V N 0.484 120.437 119.914 0.064 0.000 2.295 224 V HA -0.284 3.836 4.120 0.000 0.000 0.246 224 V C 2.317 178.471 176.094 0.101 0.000 1.049 224 V CA 2.408 64.756 62.300 0.080 0.000 1.024 224 V CB -1.128 30.727 31.823 0.054 0.000 0.648 224 V HN 0.609 nan 8.190 nan 0.000 0.447 225 N N -0.157 118.588 118.700 0.076 0.000 2.223 225 N HA -0.182 4.558 4.740 0.000 0.000 0.185 225 N C 1.790 177.389 175.510 0.148 0.000 1.016 225 N CA 1.332 54.455 53.050 0.121 0.000 0.863 225 N CB -0.260 38.272 38.487 0.074 0.000 0.983 225 N HN 0.485 nan 8.380 nan 0.000 0.429 226 K N 0.091 120.546 120.400 0.092 0.000 2.026 226 K HA -0.119 4.202 4.320 0.000 0.000 0.208 226 K C 1.805 178.448 176.600 0.072 0.000 1.048 226 K CA 0.973 57.299 56.287 0.065 0.000 0.929 226 K CB -0.231 32.292 32.500 0.039 0.000 0.713 226 K HN 0.077 nan 8.250 nan 0.000 0.439 227 L N 0.588 121.870 121.223 0.098 0.000 2.056 227 L HA -0.151 4.190 4.340 0.000 0.000 0.207 227 L C 2.163 179.126 176.870 0.155 0.000 1.078 227 L CA 1.601 56.511 54.840 0.117 0.000 0.749 227 L CB -0.794 41.352 42.059 0.144 0.000 0.901 227 L HN 0.287 nan 8.230 nan 0.000 0.433 228 Y N 0.546 120.867 120.300 0.034 0.000 2.097 228 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 228 Y C 2.426 178.312 175.900 -0.022 0.000 1.152 228 Y CA 2.178 60.275 58.100 -0.005 0.000 1.136 228 Y CB -0.205 38.247 38.460 -0.013 0.000 0.975 228 Y HN 0.268 nan 8.280 nan 0.000 0.498 229 E N 0.439 120.595 120.200 -0.073 0.000 2.085 229 E HA -0.210 4.140 4.350 0.000 0.000 0.194 229 E C 2.414 178.931 176.600 -0.137 0.000 0.994 229 E CA 1.717 58.022 56.400 -0.158 0.000 0.801 229 E CB -0.523 29.163 29.700 -0.024 0.000 0.743 229 E HN 0.628 nan 8.360 nan 0.000 0.453 230 I N 0.556 121.093 120.570 -0.056 0.000 2.252 230 I HA -0.169 4.001 4.170 0.000 0.000 0.245 230 I C 2.453 178.557 176.117 -0.021 0.000 1.102 230 I CA 1.295 62.577 61.300 -0.031 0.000 1.385 230 I CB -0.452 37.543 38.000 -0.009 0.000 1.064 230 I HN 0.116 nan 8.210 nan 0.000 0.414 231 G N 0.526 109.324 108.800 -0.002 0.000 2.408 231 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 231 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 231 G C 1.728 176.516 174.900 -0.186 0.000 1.150 231 G CA 0.433 45.510 45.100 -0.038 0.000 0.776 231 G HN 0.280 nan 8.290 nan 0.000 0.542 232 K N -0.186 120.028 120.400 -0.309 0.000 2.063 232 K HA -0.028 4.292 4.320 0.000 0.000 0.208 232 K C 2.384 178.871 176.600 -0.189 0.000 1.048 232 K CA 0.836 56.926 56.287 -0.329 0.000 0.928 232 K CB -0.156 32.072 32.500 -0.452 0.000 0.713 232 K HN 0.228 nan 8.250 nan 0.000 0.442 233 I N 0.753 121.240 120.570 -0.139 0.000 2.193 233 I HA -0.175 3.995 4.170 0.000 0.000 0.240 233 I C 2.503 178.594 176.117 -0.043 0.000 1.084 233 I CA 1.205 62.457 61.300 -0.080 0.000 1.365 233 I CB -1.298 36.665 38.000 -0.062 0.000 1.064 233 I HN 0.078 nan 8.210 nan 0.000 0.410 234 A N 0.585 123.391 122.820 -0.023 0.000 1.898 234 A HA -0.121 4.199 4.320 0.000 0.000 0.216 234 A C 2.341 179.942 177.584 0.027 0.000 1.181 234 A CA 1.173 53.224 52.037 0.023 0.000 0.620 234 A CB -0.251 18.787 19.000 0.063 0.000 0.819 234 A HN 0.314 nan 8.150 nan 0.000 0.442 235 R N -2.383 118.105 120.500 -0.020 0.000 2.307 235 R HA 0.222 4.562 4.340 0.000 0.000 0.200 235 R C 1.521 177.791 176.300 -0.049 0.000 0.893 235 R CA 0.909 56.993 56.100 -0.026 0.000 1.042 235 R CB 0.341 30.578 30.300 -0.105 0.000 1.059 235 R HN 0.687 nan 8.270 nan 0.000 0.530 236 G N 1.504 110.253 108.800 -0.085 0.000 2.420 236 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 236 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 236 G C 0.128 174.936 174.900 -0.154 0.000 1.117 236 G CA 0.097 45.143 45.100 -0.091 0.000 0.657 236 G HN 0.272 nan 8.290 nan 0.000 0.512 237 K N 0.370 120.647 120.400 -0.206 0.000 2.464 237 K HA 0.754 5.074 4.320 0.000 0.000 0.253 237 K C -0.686 175.611 176.600 -0.504 0.000 0.933 237 K CA -0.079 55.990 56.287 -0.362 0.000 0.801 237 K CB 2.517 34.847 32.500 -0.283 0.000 1.271 237 K HN 0.904 nan 8.250 nan 0.000 0.430 238 A N 2.599 124.994 122.820 -0.708 0.000 2.449 238 A HA 0.826 5.146 4.320 0.000 0.000 0.302 238 A C -1.644 175.542 177.584 -0.663 0.000 1.048 238 A CA -0.672 51.021 52.037 -0.573 0.000 0.708 238 A CB 0.719 19.483 19.000 -0.394 0.000 1.274 238 A HN 0.569 nan 8.150 nan 0.000 0.410 239 F N 1.048 120.926 119.950 -0.120 0.000 2.529 239 F HA 0.509 5.037 4.527 0.002 0.000 0.320 239 F C 0.343 176.156 175.800 0.022 0.000 1.118 239 F CA -0.432 57.550 58.000 -0.030 0.000 0.915 239 F CB 2.566 41.493 39.000 -0.122 0.000 1.161 239 F HN 0.424 nan 8.300 nan 0.000 0.445 240 K N 5.120 125.614 120.400 0.156 0.000 2.206 240 K HA 0.797 5.117 4.320 0.000 0.000 0.264 240 K C -0.637 176.013 176.600 0.083 0.000 0.967 240 K CA -0.728 55.592 56.287 0.054 0.000 0.844 240 K CB 2.046 34.451 32.500 -0.158 0.000 1.099 240 K HN 0.787 nan 8.250 nan 0.000 0.441 241 M N 0.115 119.770 119.600 0.092 0.000 2.578 241 M HA 0.468 4.949 4.480 0.000 0.000 0.276 241 M C -3.012 173.328 176.300 0.066 0.000 1.245 241 M CA -2.447 52.896 55.300 0.071 0.000 0.871 241 M CB 1.963 34.613 32.600 0.083 0.000 1.722 241 M HN 0.100 nan 8.290 nan 0.000 0.473 242 P HA 0.034 nan 4.420 nan 0.000 0.263 242 P C 0.353 177.707 177.300 0.090 0.000 1.175 242 P CA 0.601 63.732 63.100 0.052 0.000 0.761 242 P CB 0.540 32.252 31.700 0.021 0.000 0.794 243 A N 4.387 127.298 122.820 0.152 0.000 1.948 243 A HA -0.262 4.059 4.320 0.000 0.000 0.220 243 A C 1.721 179.394 177.584 0.148 0.000 1.177 243 A CA 2.282 54.447 52.037 0.213 0.000 0.636 243 A CB -1.593 17.645 19.000 0.396 0.000 0.815 243 A HN 0.775 nan 8.150 nan 0.000 0.449 244 N N -0.436 118.334 118.700 0.116 0.000 2.573 244 N HA -0.001 4.739 4.740 0.000 0.000 0.187 244 N C 1.127 176.647 175.510 0.017 0.000 1.107 244 N CA 1.160 54.250 53.050 0.066 0.000 0.918 244 N CB -0.353 38.166 38.487 0.053 0.000 0.966 244 N HN 0.493 nan 8.380 nan 0.000 0.448 245 L N -0.353 120.874 121.223 0.007 0.000 2.554 245 L HA 0.208 4.548 4.340 0.000 0.000 0.225 245 L C 1.674 178.509 176.870 -0.059 0.000 1.104 245 L CA -0.165 54.650 54.840 -0.042 0.000 0.866 245 L CB -0.085 41.941 42.059 -0.054 0.000 1.047 245 L HN 0.176 nan 8.230 nan 0.000 0.468 246 I N 0.717 121.275 120.570 -0.020 0.000 2.127 246 I HA -0.227 3.943 4.170 0.000 0.000 0.241 246 I C 2.607 178.632 176.117 -0.153 0.000 1.075 246 I CA 1.995 63.251 61.300 -0.073 0.000 1.334 246 I CB -1.594 36.423 38.000 0.028 0.000 1.040 246 I HN 0.262 nan 8.210 nan 0.000 0.405 247 G N 1.841 110.598 108.800 -0.072 0.000 2.480 247 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 247 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 247 G C -0.423 174.409 174.900 -0.113 0.000 1.200 247 G CA 0.771 45.825 45.100 -0.075 0.000 0.782 247 G HN 0.289 nan 8.290 nan 0.000 0.554 248 P HA -0.100 nan 4.420 nan 0.000 0.216 248 P C 2.033 179.241 177.300 -0.153 0.000 1.154 248 P CA 1.217 64.247 63.100 -0.116 0.000 0.865 248 P CB -0.089 31.543 31.700 -0.112 0.000 0.789 249 V N -1.819 117.975 119.914 -0.199 0.000 2.535 249 V HA -0.146 3.975 4.120 0.000 0.000 0.246 249 V C 2.229 178.110 176.094 -0.355 0.000 1.045 249 V CA 1.790 63.933 62.300 -0.262 0.000 1.058 249 V CB -0.806 30.845 31.823 -0.286 0.000 0.689 249 V HN 0.183 nan 8.190 nan 0.000 0.461 250 C N -1.337 117.721 119.300 -0.403 0.000 2.700 250 C HA 0.212 4.673 4.460 0.000 0.000 0.297 250 C C 1.006 175.865 174.990 -0.219 0.000 1.293 250 C CA -0.670 58.074 59.018 -0.458 0.000 1.756 250 C CB -0.300 26.942 27.740 -0.830 0.000 2.210 250 C HN 0.479 nan 8.230 nan 0.000 0.553 251 D N 0.251 120.559 120.400 -0.154 0.000 2.414 251 D HA 0.052 4.692 4.640 0.000 0.000 0.251 251 D C 0.969 177.217 176.300 -0.086 0.000 1.252 251 D CA -0.335 53.616 54.000 -0.083 0.000 0.999 251 D CB 0.049 40.815 40.800 -0.058 0.000 1.093 251 D HN 0.071 nan 8.370 nan 0.000 0.515 252 M N 0.532 120.093 119.600 -0.065 0.000 2.346 252 M HA -0.160 4.320 4.480 0.000 0.000 0.263 252 M C 1.734 177.995 176.300 -0.064 0.000 1.064 252 M CA 1.305 56.568 55.300 -0.061 0.000 1.083 252 M CB -0.099 32.470 32.600 -0.051 0.000 1.399 252 M HN 0.582 nan 8.290 nan 0.000 0.435 253 C N -0.163 119.096 119.300 -0.068 0.000 2.466 253 C HA 0.014 4.474 4.460 0.000 0.000 0.283 253 C C 2.760 177.701 174.990 -0.082 0.000 1.472 253 C CA 0.452 59.427 59.018 -0.072 0.000 1.765 253 C CB -2.459 25.237 27.740 -0.073 0.000 1.724 253 C HN 0.731 nan 8.230 nan 0.000 0.560 254 S N 2.530 118.175 115.700 -0.092 0.000 2.402 254 S HA -0.181 4.290 4.470 0.000 0.000 0.233 254 S C 2.009 176.565 174.600 -0.073 0.000 1.030 254 S CA 1.632 59.772 58.200 -0.099 0.000 1.003 254 S CB -0.750 62.379 63.200 -0.118 0.000 0.813 254 S HN 0.982 nan 8.310 nan 0.000 0.477 255 A N 1.247 124.029 122.820 -0.063 0.000 1.930 255 A HA 0.119 4.439 4.320 0.000 0.000 0.217 255 A C 2.418 179.972 177.584 -0.050 0.000 1.175 255 A CA 1.496 53.502 52.037 -0.051 0.000 0.627 255 A CB -0.950 18.022 19.000 -0.046 0.000 0.815 255 A HN 0.471 nan 8.150 nan 0.000 0.443 256 V N -0.348 119.530 119.914 -0.061 0.000 2.307 256 V HA -0.203 3.918 4.120 0.000 0.000 0.245 256 V C 2.746 178.804 176.094 -0.061 0.000 1.045 256 V CA 2.426 64.686 62.300 -0.068 0.000 1.024 256 V CB -1.292 30.480 31.823 -0.084 0.000 0.651 256 V HN 0.589 nan 8.190 nan 0.000 0.449 257 T N 0.694 115.207 114.554 -0.067 0.000 2.684 257 T HA -0.228 4.123 4.350 0.000 0.000 0.267 257 T C 2.061 176.760 174.700 -0.002 0.000 1.036 257 T CA 1.831 63.893 62.100 -0.064 0.000 1.148 257 T CB -0.509 68.303 68.868 -0.093 0.000 0.863 257 T HN 0.567 nan 8.240 nan 0.000 0.436 258 A N 1.194 124.014 122.820 -0.001 0.000 1.902 258 A HA -0.131 4.189 4.320 0.000 0.000 0.217 258 A C 2.586 180.189 177.584 0.032 0.000 1.181 258 A CA 2.134 54.191 52.037 0.034 0.000 0.623 258 A CB -1.239 17.759 19.000 -0.004 0.000 0.818 258 A HN 0.481 nan 8.150 nan 0.000 0.443 259 T N -0.437 114.116 114.554 -0.002 0.000 2.737 259 T HA -0.090 4.260 4.350 0.000 0.000 0.265 259 T C 1.916 176.613 174.700 -0.004 0.000 1.038 259 T CA 1.558 63.649 62.100 -0.014 0.000 1.144 259 T CB -0.400 68.448 68.868 -0.034 0.000 0.866 259 T HN 0.153 nan 8.240 nan 0.000 0.434 260 V N 0.547 120.459 119.914 -0.003 0.000 2.295 260 V HA -0.154 3.967 4.120 0.000 0.000 0.246 260 V C 2.128 178.272 176.094 0.084 0.000 1.049 260 V CA 1.506 63.807 62.300 0.002 0.000 1.024 260 V CB -0.722 31.080 31.823 -0.034 0.000 0.648 260 V HN 0.427 nan 8.190 nan 0.000 0.447 261 Y N 1.398 121.665 120.300 -0.055 0.000 2.181 261 Y HA -0.198 4.353 4.550 0.002 0.000 0.288 261 Y C 2.465 178.348 175.900 -0.029 0.000 1.146 261 Y CA 1.071 59.147 58.100 -0.040 0.000 1.164 261 Y CB -0.983 37.451 38.460 -0.043 0.000 0.982 261 Y HN 0.171 nan 8.280 nan 0.000 0.515 262 A N -0.183 122.641 122.820 0.007 0.000 1.908 262 A HA -0.142 4.179 4.320 0.000 0.000 0.218 262 A C 2.612 180.169 177.584 -0.046 0.000 1.181 262 A CA 1.887 53.876 52.037 -0.080 0.000 0.627 262 A CB -1.591 17.375 19.000 -0.056 0.000 0.818 262 A HN 0.534 nan 8.150 nan 0.000 0.445 263 G N -0.117 108.675 108.800 -0.014 0.000 2.446 263 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 263 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 263 G C 1.565 176.480 174.900 0.024 0.000 1.168 263 G CA 1.110 46.203 45.100 -0.012 0.000 0.771 263 G HN 0.445 nan 8.290 nan 0.000 0.551 264 L N -0.179 121.071 121.223 0.044 0.000 2.046 264 L HA -0.027 4.313 4.340 0.000 0.000 0.208 264 L C 2.943 179.868 176.870 0.092 0.000 1.077 264 L CA 0.628 55.524 54.840 0.094 0.000 0.747 264 L CB -0.461 41.679 42.059 0.134 0.000 0.896 264 L HN 0.186 nan 8.230 nan 0.000 0.432 265 L N -0.403 120.816 121.223 -0.006 0.000 2.056 265 L HA -0.169 4.171 4.340 0.000 0.000 0.207 265 L C 2.872 179.724 176.870 -0.030 0.000 1.078 265 L CA 1.206 56.008 54.840 -0.063 0.000 0.749 265 L CB -0.733 41.197 42.059 -0.215 0.000 0.901 265 L HN 0.219 nan 8.230 nan 0.000 0.433 266 A N -0.920 121.885 122.820 -0.025 0.000 1.898 266 A HA -0.262 4.058 4.320 0.000 0.000 0.216 266 A C 2.206 179.785 177.584 -0.007 0.000 1.181 266 A CA 1.407 53.425 52.037 -0.031 0.000 0.620 266 A CB -0.822 18.154 19.000 -0.040 0.000 0.819 266 A HN 0.450 nan 8.150 nan 0.000 0.442 267 Y N 0.407 120.657 120.300 -0.083 0.000 2.145 267 Y HA -0.200 4.348 4.550 -0.003 0.000 0.286 267 Y C 2.535 178.414 175.900 -0.035 0.000 1.145 267 Y CA 2.151 60.206 58.100 -0.074 0.000 1.148 267 Y CB -0.415 38.010 38.460 -0.058 0.000 0.981 267 Y HN 0.306 nan 8.280 nan 0.000 0.507 268 R N 0.249 120.767 120.500 0.029 0.000 2.094 268 R HA -0.215 4.125 4.340 0.000 0.000 0.239 268 R C 1.725 177.977 176.300 -0.081 0.000 1.137 268 R CA 2.358 58.435 56.100 -0.040 0.000 0.943 268 R CB -0.521 29.801 30.300 0.036 0.000 0.850 268 R HN 0.357 nan 8.270 nan 0.000 0.433 269 D N 0.056 120.423 120.400 -0.056 0.000 2.117 269 D HA -0.121 4.519 4.640 0.000 0.000 0.197 269 D C 1.748 178.018 176.300 -0.050 0.000 0.987 269 D CA 1.531 55.504 54.000 -0.045 0.000 0.829 269 D CB -0.314 40.465 40.800 -0.036 0.000 0.961 269 D HN 0.422 nan 8.370 nan 0.000 0.460 270 A N 0.426 123.183 122.820 -0.104 0.000 1.877 270 A HA -0.148 4.172 4.320 0.000 0.000 0.216 270 A C 2.512 180.103 177.584 0.011 0.000 1.186 270 A CA 1.413 53.401 52.037 -0.081 0.000 0.620 270 A CB -0.797 18.003 19.000 -0.333 0.000 0.822 270 A HN 0.155 nan 8.150 nan 0.000 0.443 271 V N 0.438 120.259 119.914 -0.155 0.000 2.427 271 V HA -0.200 3.921 4.120 0.000 0.000 0.248 271 V C 2.961 179.052 176.094 -0.005 0.000 1.051 271 V CA 2.418 64.656 62.300 -0.103 0.000 1.048 271 V CB -1.132 30.485 31.823 -0.343 0.000 0.666 271 V HN 0.867 nan 8.190 nan 0.000 0.456 272 T N -2.159 112.385 114.554 -0.018 0.000 2.894 272 T HA -0.068 4.282 4.350 0.000 0.000 0.258 272 T C 1.836 176.544 174.700 0.014 0.000 1.043 272 T CA 0.834 62.940 62.100 0.010 0.000 1.141 272 T CB -0.144 68.730 68.868 0.010 0.000 0.873 272 T HN 0.386 nan 8.240 nan 0.000 0.449 273 K N 0.462 120.872 120.400 0.017 0.000 2.137 273 K HA 0.321 4.641 4.320 0.000 0.000 0.202 273 K C 2.195 178.817 176.600 0.036 0.000 1.052 273 K CA 0.820 57.121 56.287 0.023 0.000 0.961 273 K CB 0.023 32.535 32.500 0.021 0.000 0.741 273 K HN 0.369 nan 8.250 nan 0.000 0.452 274 I N 0.457 121.070 120.570 0.072 0.000 2.729 274 I HA -0.096 4.075 4.170 0.000 0.000 0.256 274 I C 1.854 177.989 176.117 0.030 0.000 1.115 274 I CA 0.640 61.990 61.300 0.083 0.000 1.446 274 I CB 0.046 38.178 38.000 0.219 0.000 1.176 274 I HN 0.035 nan 8.210 nan 0.000 0.446 275 L N 0.837 122.094 121.223 0.057 0.000 2.492 275 L HA 0.150 4.490 4.340 0.000 0.000 0.223 275 L C 1.548 178.409 176.870 -0.015 0.000 1.132 275 L CA 0.737 55.581 54.840 0.007 0.000 0.850 275 L CB -0.600 41.489 42.059 0.051 0.000 0.966 275 L HN 0.533 nan 8.230 nan 0.000 0.454 276 G N 0.572 109.371 108.800 -0.002 0.000 2.153 276 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 276 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 276 G C 0.373 175.260 174.900 -0.022 0.000 0.994 276 G CA 0.270 45.362 45.100 -0.013 0.000 0.698 276 G HN 0.533 nan 8.290 nan 0.000 0.521 277 A N -0.104 122.709 122.820 -0.013 0.000 2.271 277 A HA 0.827 5.148 4.320 0.000 0.000 0.288 277 A C -1.532 176.076 177.584 0.040 0.000 1.094 277 A CA -1.163 50.861 52.037 -0.023 0.000 0.828 277 A CB 0.645 19.624 19.000 -0.035 0.000 1.091 277 A HN 0.175 nan 8.150 nan 0.000 0.493 278 P HA 0.247 nan 4.420 nan 0.000 0.272 278 P C 0.772 178.145 177.300 0.122 0.000 1.223 278 P CA 0.512 63.660 63.100 0.081 0.000 0.784 278 P CB 0.761 32.514 31.700 0.087 0.000 0.923 279 A N 2.214 125.084 122.820 0.083 0.000 1.917 279 A HA -0.243 4.077 4.320 0.000 0.000 0.219 279 A C 1.673 179.314 177.584 0.095 0.000 1.182 279 A CA 2.059 54.143 52.037 0.078 0.000 0.633 279 A CB -1.312 17.721 19.000 0.055 0.000 0.819 279 A HN 0.503 nan 8.150 nan 0.000 0.448 280 D N -1.459 119.002 120.400 0.102 0.000 2.218 280 D HA -0.107 4.533 4.640 0.000 0.000 0.204 280 D C 1.515 177.891 176.300 0.128 0.000 0.976 280 D CA 1.062 55.120 54.000 0.097 0.000 0.853 280 D CB -0.362 40.492 40.800 0.089 0.000 0.939 280 D HN 0.538 nan 8.370 nan 0.000 0.481 281 F N 1.569 121.540 119.950 0.036 0.000 2.128 281 F HA -0.016 4.511 4.527 -0.000 0.000 0.295 281 F C 2.201 178.047 175.800 0.077 0.000 1.100 281 F CA 1.265 59.292 58.000 0.046 0.000 1.260 281 F CB -0.273 38.745 39.000 0.030 0.000 1.009 281 F HN -0.065 nan 8.300 nan 0.000 0.476 282 A N 0.166 123.019 122.820 0.056 0.000 1.883 282 A HA -0.310 4.010 4.320 0.000 0.000 0.217 282 A C 2.255 179.877 177.584 0.064 0.000 1.186 282 A CA 2.059 54.111 52.037 0.025 0.000 0.624 282 A CB -1.215 17.806 19.000 0.034 0.000 0.822 282 A HN 0.621 nan 8.150 nan 0.000 0.444 283 Q N -1.215 118.608 119.800 0.038 0.000 2.050 283 Q HA -0.196 4.145 4.340 0.000 0.000 0.202 283 Q C 2.175 178.157 176.000 -0.029 0.000 0.980 283 Q CA 1.881 57.700 55.803 0.026 0.000 0.840 283 Q CB -0.209 28.548 28.738 0.033 0.000 0.898 283 Q HN 0.701 nan 8.270 nan 0.000 0.424 284 M N -0.532 119.026 119.600 -0.071 0.000 2.082 284 M HA -0.236 4.244 4.480 0.000 0.000 0.258 284 M C 1.940 178.151 176.300 -0.149 0.000 1.069 284 M CA 1.372 56.613 55.300 -0.097 0.000 1.102 284 M CB -0.000 32.545 32.600 -0.092 0.000 1.336 284 M HN 0.368 nan 8.290 nan 0.000 0.404 285 M N -0.303 119.146 119.600 -0.253 0.000 2.067 285 M HA -0.129 4.352 4.480 0.000 0.000 0.260 285 M C 2.426 178.629 176.300 -0.162 0.000 1.069 285 M CA 1.985 57.154 55.300 -0.219 0.000 1.117 285 M CB -1.624 30.850 32.600 -0.211 0.000 1.334 285 M HN 0.410 nan 8.290 nan 0.000 0.407 286 A N -0.128 122.620 122.820 -0.120 0.000 1.933 286 A HA -0.208 4.112 4.320 0.000 0.000 0.218 286 A C 2.054 179.568 177.584 -0.117 0.000 1.175 286 A CA 1.966 53.893 52.037 -0.183 0.000 0.628 286 A CB -0.933 18.024 19.000 -0.071 0.000 0.814 286 A HN 0.576 nan 8.150 nan 0.000 0.444 287 D N -0.141 120.216 120.400 -0.072 0.000 2.117 287 D HA -0.223 4.418 4.640 0.000 0.000 0.197 287 D C 1.983 178.252 176.300 -0.051 0.000 0.987 287 D CA 1.657 55.628 54.000 -0.047 0.000 0.829 287 D CB -0.105 40.676 40.800 -0.030 0.000 0.961 287 D HN 0.767 nan 8.370 nan 0.000 0.460 288 E N 0.587 120.748 120.200 -0.065 0.000 2.072 288 E HA -0.140 4.210 4.350 0.000 0.000 0.191 288 E C 2.129 178.692 176.600 -0.062 0.000 0.985 288 E CA 1.181 57.548 56.400 -0.055 0.000 0.801 288 E CB -0.284 29.382 29.700 -0.056 0.000 0.750 288 E HN 0.185 nan 8.360 nan 0.000 0.452 289 A N 1.836 124.598 122.820 -0.096 0.000 1.865 289 A HA -0.165 4.155 4.320 0.000 0.000 0.217 289 A C 2.357 179.896 177.584 -0.075 0.000 1.191 289 A CA 1.668 53.642 52.037 -0.104 0.000 0.623 289 A CB -0.870 18.026 19.000 -0.173 0.000 0.826 289 A HN 0.348 nan 8.150 nan 0.000 0.444 290 L N -0.985 120.195 121.223 -0.071 0.000 2.017 290 L HA -0.166 4.174 4.340 0.000 0.000 0.208 290 L C 2.858 179.736 176.870 0.013 0.000 1.073 290 L CA 1.843 56.658 54.840 -0.042 0.000 0.745 290 L CB -1.058 40.978 42.059 -0.037 0.000 0.894 290 L HN 0.376 nan 8.230 nan 0.000 0.432 291 T N -1.012 113.548 114.554 0.011 0.000 2.684 291 T HA -0.204 4.146 4.350 0.000 0.000 0.267 291 T C 1.911 176.629 174.700 0.029 0.000 1.036 291 T CA 1.198 63.315 62.100 0.028 0.000 1.148 291 T CB -0.117 68.750 68.868 -0.002 0.000 0.863 291 T HN 0.288 nan 8.240 nan 0.000 0.436 292 Q N 0.079 119.881 119.800 0.003 0.000 2.187 292 Q HA 0.109 4.450 4.340 0.000 0.000 0.199 292 Q C 2.397 178.403 176.000 0.010 0.000 0.957 292 Q CA 0.665 56.468 55.803 -0.001 0.000 0.857 292 Q CB -0.280 28.449 28.738 -0.015 0.000 0.929 292 Q HN 0.443 nan 8.270 nan 0.000 0.453 293 I N -0.187 120.388 120.570 0.008 0.000 2.353 293 I HA -0.211 3.959 4.170 0.000 0.000 0.248 293 I C 2.255 178.405 176.117 0.056 0.000 1.119 293 I CA 1.161 62.463 61.300 0.004 0.000 1.417 293 I CB -1.107 36.873 38.000 -0.033 0.000 1.078 293 I HN 0.338 nan 8.210 nan 0.000 0.421 294 H N 1.169 120.212 119.070 -0.044 0.000 2.319 294 H HA -0.195 4.363 4.556 0.002 0.000 0.299 294 H C 2.061 177.370 175.328 -0.033 0.000 1.092 294 H CA 1.625 57.650 56.048 -0.039 0.000 1.302 294 H CB 0.373 30.112 29.762 -0.038 0.000 1.373 294 H HN 0.246 nan 8.280 nan 0.000 0.497 295 N N 0.700 119.439 118.700 0.066 0.000 2.061 295 N HA -0.173 4.567 4.740 0.000 0.000 0.193 295 N C 2.021 177.535 175.510 0.008 0.000 1.030 295 N CA 1.090 54.133 53.050 -0.011 0.000 0.856 295 N CB -0.571 37.904 38.487 -0.021 0.000 1.023 295 N HN 0.312 nan 8.380 nan 0.000 0.424 296 L N 0.683 121.917 121.223 0.019 0.000 2.012 296 L HA -0.081 4.259 4.340 0.000 0.000 0.210 296 L C 2.218 179.098 176.870 0.016 0.000 1.073 296 L CA 1.627 56.472 54.840 0.010 0.000 0.748 296 L CB -0.584 41.476 42.059 0.002 0.000 0.891 296 L HN 0.229 nan 8.230 nan 0.000 0.431 297 M N -1.120 118.504 119.600 0.039 0.000 2.132 297 M HA -0.202 4.278 4.480 0.000 0.000 0.263 297 M C 2.186 178.511 176.300 0.041 0.000 1.065 297 M CA 1.687 57.011 55.300 0.039 0.000 1.122 297 M CB -0.141 32.490 32.600 0.052 0.000 1.365 297 M HN 0.201 nan 8.290 nan 0.000 0.411 298 K N -0.045 120.386 120.400 0.052 0.000 2.063 298 K HA -0.162 4.158 4.320 0.000 0.000 0.208 298 K C 1.846 178.443 176.600 -0.005 0.000 1.048 298 K CA 1.427 57.720 56.287 0.010 0.000 0.928 298 K CB -0.239 32.237 32.500 -0.041 0.000 0.713 298 K HN 0.429 nan 8.250 nan 0.000 0.442 299 E N 0.690 120.885 120.200 -0.008 0.000 2.076 299 E HA -0.083 4.267 4.350 0.000 0.000 0.190 299 E C 1.861 178.458 176.600 -0.006 0.000 0.979 299 E CA 0.927 57.321 56.400 -0.010 0.000 0.807 299 E CB 0.131 29.824 29.700 -0.012 0.000 0.761 299 E HN 0.122 nan 8.360 nan 0.000 0.454 300 K N -0.061 120.338 120.400 -0.002 0.000 2.314 300 K HA 0.129 4.449 4.320 0.000 0.000 0.198 300 K C 0.800 177.400 176.600 -0.001 0.000 1.045 300 K CA 0.676 56.962 56.287 -0.002 0.000 0.988 300 K CB 0.176 32.676 32.500 -0.001 0.000 0.783 300 K HN 0.200 nan 8.250 nan 0.000 0.484 301 G N 1.664 110.465 108.800 0.002 0.000 2.728 301 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 301 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 301 G C 0.548 175.448 174.900 0.000 0.000 1.337 301 G CA -0.110 44.991 45.100 0.002 0.000 0.861 301 G HN 0.219 nan 8.290 nan 0.000 0.597 302 I N 1.381 121.950 120.570 -0.002 0.000 2.423 302 I HA -0.115 4.055 4.170 0.000 0.000 0.254 302 I C 2.676 178.787 176.117 -0.009 0.000 1.151 302 I CA 2.399 63.693 61.300 -0.010 0.000 1.421 302 I CB -0.120 37.871 38.000 -0.015 0.000 1.079 302 I HN 0.885 nan 8.210 nan 0.000 0.431 303 A N 0.193 123.011 122.820 -0.003 0.000 2.119 303 A HA -0.120 4.201 4.320 0.000 0.000 0.217 303 A C 1.398 178.985 177.584 0.006 0.000 1.153 303 A CA 1.542 53.581 52.037 0.003 0.000 0.692 303 A CB -0.636 18.366 19.000 0.003 0.000 0.799 303 A HN 0.650 nan 8.150 nan 0.000 0.458 304 N N -1.604 117.097 118.700 0.002 0.000 2.238 304 N HA 0.286 5.027 4.740 0.000 0.000 0.235 304 N C 1.016 176.527 175.510 0.002 0.000 1.209 304 N CA -0.139 52.913 53.050 0.004 0.000 0.879 304 N CB 0.293 38.782 38.487 0.002 0.000 1.136 304 N HN 0.290 nan 8.380 nan 0.000 0.517 305 M N 0.357 119.955 119.600 -0.002 0.000 2.149 305 M HA -0.140 4.340 4.480 0.000 0.000 0.261 305 M C 1.186 177.485 176.300 -0.003 0.000 1.064 305 M CA 1.687 56.983 55.300 -0.006 0.000 1.102 305 M CB -0.176 32.413 32.600 -0.018 0.000 1.369 305 M HN 0.142 nan 8.290 nan 0.000 0.408 306 E N 0.415 120.618 120.200 0.004 0.000 2.333 306 E HA -0.164 4.187 4.350 0.000 0.000 0.198 306 E C 1.620 178.226 176.600 0.010 0.000 1.007 306 E CA 0.881 57.288 56.400 0.012 0.000 0.845 306 E CB -0.221 29.497 29.700 0.030 0.000 0.766 306 E HN 0.546 nan 8.360 nan 0.000 0.507 307 E N 0.189 120.393 120.200 0.007 0.000 2.150 307 E HA -0.129 4.221 4.350 0.000 0.000 0.193 307 E C 1.884 178.485 176.600 0.003 0.000 0.985 307 E CA 0.997 57.400 56.400 0.005 0.000 0.814 307 E CB -0.035 29.667 29.700 0.004 0.000 0.752 307 E HN 0.324 nan 8.360 nan 0.000 0.466 308 A N 0.573 123.394 122.820 0.001 0.000 1.901 308 A HA 0.102 4.422 4.320 0.000 0.000 0.210 308 A C 0.932 178.516 177.584 -0.001 0.000 1.208 308 A CA 0.184 52.221 52.037 -0.001 0.000 0.644 308 A CB 0.344 19.343 19.000 -0.002 0.000 0.863 308 A HN 0.165 nan 8.150 nan 0.000 0.454 309 L N 0.953 122.175 121.223 -0.001 0.000 2.388 309 L HA 0.421 4.761 4.340 0.000 0.000 0.267 309 L C -1.202 175.669 176.870 0.001 0.000 0.995 309 L CA -0.862 53.977 54.840 -0.002 0.000 0.864 309 L CB 1.189 43.243 42.059 -0.008 0.000 1.216 309 L HN 0.175 nan 8.230 nan 0.000 0.430 310 D N 6.494 126.897 120.400 0.006 0.000 2.451 310 D HA 0.078 4.718 4.640 0.000 0.000 0.254 310 D C -1.686 174.622 176.300 0.012 0.000 1.204 310 D CA -1.429 52.578 54.000 0.012 0.000 0.896 310 D CB 1.650 42.457 40.800 0.012 0.000 1.136 310 D HN 0.383 nan 8.370 nan 0.000 0.499 311 P HA -0.152 nan 4.420 nan 0.000 0.217 311 P C 0.911 178.223 177.300 0.020 0.000 1.148 311 P CA 1.575 64.686 63.100 0.018 0.000 0.828 311 P CB 0.141 31.867 31.700 0.044 0.000 0.783 312 A N -0.062 122.772 122.820 0.024 0.000 2.070 312 A HA -0.110 4.211 4.320 0.000 0.000 0.220 312 A C 2.266 179.858 177.584 0.014 0.000 1.159 312 A CA 1.731 53.779 52.037 0.020 0.000 0.656 312 A CB -1.462 17.549 19.000 0.018 0.000 0.800 312 A HN 0.209 nan 8.150 nan 0.000 0.453 313 A N -0.245 122.581 122.820 0.011 0.000 1.948 313 A HA -0.098 4.223 4.320 0.000 0.000 0.220 313 A C 2.022 179.611 177.584 0.008 0.000 1.177 313 A CA 1.633 53.675 52.037 0.009 0.000 0.636 313 A CB -0.499 18.505 19.000 0.005 0.000 0.815 313 A HN 0.490 nan 8.150 nan 0.000 0.449 314 L N -0.597 120.629 121.223 0.006 0.000 2.395 314 L HA -0.011 4.330 4.340 0.000 0.000 0.218 314 L C 2.167 179.044 176.870 0.011 0.000 1.130 314 L CA 0.253 55.096 54.840 0.005 0.000 0.826 314 L CB -0.279 41.777 42.059 -0.005 0.000 0.941 314 L HN 0.356 nan 8.230 nan 0.000 0.451 315 L N -0.538 120.694 121.223 0.014 0.000 2.131 315 L HA -0.126 4.214 4.340 0.000 0.000 0.210 315 L C 2.201 179.083 176.870 0.021 0.000 1.092 315 L CA 1.329 56.179 54.840 0.017 0.000 0.759 315 L CB -0.837 41.233 42.059 0.017 0.000 0.903 315 L HN 0.353 nan 8.230 nan 0.000 0.435 316 G N -1.644 107.169 108.800 0.020 0.000 3.088 316 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 316 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 316 G C 1.324 176.241 174.900 0.028 0.000 1.159 316 G CA 0.757 45.871 45.100 0.023 0.000 0.760 316 G HN 0.419 nan 8.290 nan 0.000 0.550 317 T N -3.217 111.355 114.554 0.029 0.000 3.138 317 T HA 0.362 4.712 4.350 0.000 0.000 0.245 317 T C 2.458 177.187 174.700 0.048 0.000 0.982 317 T CA 1.154 63.276 62.100 0.037 0.000 1.134 317 T CB -0.135 68.751 68.868 0.030 0.000 1.032 317 T HN 0.117 nan 8.240 nan 0.000 0.442 318 A N 2.957 125.799 122.820 0.037 0.000 2.119 318 A HA -0.008 4.312 4.320 0.000 0.000 0.217 318 A C 2.047 179.661 177.584 0.051 0.000 1.153 318 A CA 1.578 53.639 52.037 0.041 0.000 0.692 318 A CB -0.872 18.137 19.000 0.015 0.000 0.799 318 A HN 0.751 nan 8.150 nan 0.000 0.458 319 D N 1.108 121.537 120.400 0.047 0.000 2.190 319 D HA -0.198 4.443 4.640 0.000 0.000 0.200 319 D C 1.778 178.128 176.300 0.084 0.000 0.992 319 D CA 1.750 55.783 54.000 0.054 0.000 0.854 319 D CB -0.999 39.827 40.800 0.043 0.000 0.936 319 D HN 0.517 nan 8.370 nan 0.000 0.462 320 S N -1.056 114.703 115.700 0.098 0.000 2.561 320 S HA 0.019 4.490 4.470 0.000 0.000 0.225 320 S C 1.605 176.347 174.600 0.238 0.000 0.977 320 S CA 0.106 58.386 58.200 0.134 0.000 0.926 320 S CB -0.174 63.089 63.200 0.104 0.000 0.769 320 S HN 0.080 nan 8.310 nan 0.000 0.533 321 M N 0.845 120.570 119.600 0.208 0.000 2.383 321 M HA 0.292 4.772 4.480 0.000 0.000 0.247 321 M C -0.043 176.261 176.300 0.007 0.000 1.117 321 M CA -0.232 55.199 55.300 0.218 0.000 0.995 321 M CB -0.739 31.938 32.600 0.127 0.000 1.480 321 M HN 0.291 nan 8.290 nan 0.000 0.485 322 C N 3.253 122.615 119.300 0.103 0.000 3.025 322 C HA 0.290 4.750 4.460 0.000 0.000 0.547 322 C C 0.309 175.361 174.990 0.104 0.000 1.058 322 C CA -0.727 58.308 59.018 0.029 0.000 1.164 322 C CB -2.579 25.191 27.740 0.050 0.000 1.405 322 C HN 0.401 nan 8.230 nan 0.000 0.610 323 F N -1.339 118.625 119.950 0.023 0.000 2.643 323 F HA 0.883 5.412 4.527 0.004 0.000 0.314 323 F C 0.645 176.450 175.800 0.009 0.000 1.096 323 F CA -0.320 57.688 58.000 0.013 0.000 0.953 323 F CB 0.182 39.189 39.000 0.010 0.000 1.345 323 F HN 0.518 nan 8.300 nan 0.000 0.468 324 G N 1.138 110.070 108.800 0.219 0.000 2.652 324 G HA2 -0.309 3.651 3.960 0.000 0.000 0.318 324 G HA3 -0.309 3.651 3.960 0.000 0.000 0.318 324 G C -1.630 173.254 174.900 -0.026 0.000 1.295 324 G CA 0.342 45.513 45.100 0.118 0.000 0.999 324 G HN 0.686 nan 8.290 nan 0.000 0.548 325 P HA 0.031 nan 4.420 nan 0.000 0.221 325 P C 1.980 179.215 177.300 -0.108 0.000 1.145 325 P CA 1.223 64.279 63.100 -0.075 0.000 0.795 325 P CB -0.102 31.553 31.700 -0.074 0.000 0.775 326 L N -1.812 119.293 121.223 -0.196 0.000 2.509 326 L HA 0.108 4.448 4.340 0.000 0.000 0.222 326 L C 2.292 179.089 176.870 -0.121 0.000 1.123 326 L CA 0.413 55.144 54.840 -0.182 0.000 0.856 326 L CB -0.752 41.126 42.059 -0.301 0.000 0.985 326 L HN -0.082 nan 8.230 nan 0.000 0.456 327 A N 0.180 122.943 122.820 -0.094 0.000 2.032 327 A HA -0.236 4.085 4.320 0.000 0.000 0.221 327 A C 2.151 179.723 177.584 -0.021 0.000 1.165 327 A CA 1.840 53.857 52.037 -0.033 0.000 0.645 327 A CB -0.203 18.800 19.000 0.005 0.000 0.807 327 A HN 0.491 nan 8.150 nan 0.000 0.453 328 E N -1.256 118.928 120.200 -0.027 0.000 2.132 328 E HA 0.111 4.462 4.350 0.000 0.000 0.193 328 E C 1.941 178.527 176.600 -0.022 0.000 0.951 328 E CA 0.430 56.819 56.400 -0.019 0.000 0.843 328 E CB -0.121 29.569 29.700 -0.016 0.000 0.807 328 E HN 0.623 nan 8.360 nan 0.000 0.467 329 I N 1.293 121.844 120.570 -0.031 0.000 2.252 329 I HA -0.234 3.936 4.170 0.000 0.000 0.245 329 I C 2.184 178.284 176.117 -0.028 0.000 1.102 329 I CA 0.866 62.148 61.300 -0.030 0.000 1.385 329 I CB 0.172 38.151 38.000 -0.035 0.000 1.064 329 I HN 0.140 nan 8.210 nan 0.000 0.414 330 L N 0.922 122.124 121.223 -0.034 0.000 2.044 330 L HA -0.070 4.271 4.340 0.000 0.000 0.205 330 L C -0.426 176.436 176.870 -0.015 0.000 1.075 330 L CA 1.462 56.285 54.840 -0.029 0.000 0.747 330 L CB -1.590 40.447 42.059 -0.038 0.000 0.903 330 L HN 0.163 nan 8.230 nan 0.000 0.435 331 P HA -0.195 nan 4.420 nan 0.000 0.216 331 P C 1.629 178.929 177.300 0.000 0.000 1.153 331 P CA 2.348 65.448 63.100 0.000 0.000 0.858 331 P CB -0.241 31.461 31.700 0.003 0.000 0.789 332 T N -2.645 111.907 114.554 -0.004 0.000 2.746 332 T HA -0.118 4.232 4.350 0.000 0.000 0.267 332 T C 1.941 176.640 174.700 -0.001 0.000 1.039 332 T CA 1.390 63.489 62.100 -0.002 0.000 1.142 332 T CB -1.319 67.545 68.868 -0.006 0.000 0.866 332 T HN 0.016 nan 8.240 nan 0.000 0.444 333 A N 1.910 124.724 122.820 -0.010 0.000 1.917 333 A HA 0.068 4.388 4.320 0.000 0.000 0.219 333 A C 2.524 180.106 177.584 -0.003 0.000 1.182 333 A CA 1.717 53.746 52.037 -0.014 0.000 0.633 333 A CB -1.025 17.959 19.000 -0.027 0.000 0.819 333 A HN 0.583 nan 8.150 nan 0.000 0.448 334 L N -1.087 120.137 121.223 0.001 0.000 2.093 334 L HA -0.193 4.147 4.340 0.000 0.000 0.208 334 L C 2.559 179.441 176.870 0.020 0.000 1.085 334 L CA 1.632 56.477 54.840 0.009 0.000 0.755 334 L CB -0.475 41.590 42.059 0.010 0.000 0.904 334 L HN 0.374 nan 8.230 nan 0.000 0.435 335 K N -0.175 120.237 120.400 0.019 0.000 2.032 335 K HA -0.160 4.160 4.320 0.000 0.000 0.209 335 K C 2.047 178.674 176.600 0.046 0.000 1.048 335 K CA 1.370 57.672 56.287 0.025 0.000 0.927 335 K CB -0.350 32.160 32.500 0.017 0.000 0.712 335 K HN 0.064 nan 8.250 nan 0.000 0.441 336 V N 2.002 121.948 119.914 0.054 0.000 2.282 336 V HA -0.282 3.839 4.120 0.000 0.000 0.249 336 V C 2.251 178.451 176.094 0.176 0.000 1.057 336 V CA 1.782 64.147 62.300 0.107 0.000 1.032 336 V CB -0.520 31.332 31.823 0.049 0.000 0.645 336 V HN 0.281 nan 8.190 nan 0.000 0.447 337 L N -0.337 120.935 121.223 0.081 0.000 2.017 337 L HA -0.175 4.165 4.340 0.000 0.000 0.208 337 L C 2.762 179.691 176.870 0.098 0.000 1.073 337 L CA 1.791 56.678 54.840 0.079 0.000 0.745 337 L CB -0.771 41.303 42.059 0.025 0.000 0.894 337 L HN 0.360 nan 8.230 nan 0.000 0.432 338 E N 0.485 120.722 120.200 0.063 0.000 2.085 338 E HA -0.206 4.144 4.350 0.000 0.000 0.194 338 E C 2.207 178.827 176.600 0.033 0.000 0.994 338 E CA 1.441 57.865 56.400 0.040 0.000 0.801 338 E CB -0.055 29.660 29.700 0.025 0.000 0.743 338 E HN 0.289 nan 8.360 nan 0.000 0.453 339 V N 0.381 120.318 119.914 0.039 0.000 2.626 339 V HA -0.204 3.916 4.120 0.000 0.000 0.252 339 V C 1.212 177.214 176.094 -0.152 0.000 1.067 339 V CA 1.830 64.100 62.300 -0.050 0.000 1.081 339 V CB -0.606 31.182 31.823 -0.059 0.000 0.686 339 V HN 0.287 nan 8.190 nan 0.000 0.468 340 H N -0.189 118.876 119.070 -0.008 0.000 2.519 340 H HA 0.175 4.728 4.556 -0.004 0.000 0.289 340 H C 0.957 176.281 175.328 -0.007 0.000 1.040 340 H CA -0.379 55.664 56.048 -0.008 0.000 1.165 340 H CB -0.138 29.617 29.762 -0.010 0.000 1.462 340 H HN 0.512 nan 8.280 nan 0.000 0.555 341 K N 0.606 121.044 120.400 0.062 0.000 2.485 341 K HA 0.105 4.425 4.320 0.000 0.000 0.277 341 K C -0.319 176.297 176.600 0.026 0.000 0.990 341 K CA -0.318 55.993 56.287 0.040 0.000 0.994 341 K CB 0.873 33.387 32.500 0.022 0.000 0.906 341 K HN -0.138 nan 8.250 nan 0.000 0.488 342 V N 3.678 123.607 119.914 0.025 0.000 2.540 342 V HA -0.034 4.086 4.120 0.000 0.000 0.297 342 V C 0.181 176.280 176.094 0.008 0.000 1.024 342 V CA -0.352 61.957 62.300 0.016 0.000 1.105 342 V CB 0.966 32.798 31.823 0.015 0.000 0.938 342 V HN 0.622 nan 8.190 nan 0.000 0.482 343 V N 5.596 125.512 119.914 0.003 0.000 2.394 343 V HA 0.495 4.615 4.120 0.000 0.000 0.282 343 V C 0.258 176.352 176.094 -0.000 0.000 1.031 343 V CA -0.346 61.954 62.300 -0.001 0.000 0.881 343 V CB 1.667 33.486 31.823 -0.007 0.000 0.982 343 V HN 1.014 nan 8.190 nan 0.000 0.451 344 E N 0.000 120.200 120.200 0.000 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 56.400 56.400 0.000 0.000 0.976 344 E CB 0.000 29.701 29.700 0.001 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440