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 3f46_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 IVTHAATIPT TKFAKIFKDL GREDLNITSY DATA SEQUENCE HPGCVPEMKG QVYIAEGYAS EEAVNKLYEI GKIARGKAFK MPANLIGPVC DATA SEQUENCE DMCSAVTATV YAGLLAYRDA VTKILGAPAD FAQMMADEAL TQIHNLMKEK DATA SEQUENCE GIANMEEALD PAALLGTADS MCFGPLAEIL PTALKVLEKH KVVEE 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 K N 5.137 125.510 120.400 -0.045 0.000 2.206 2 K HA 0.720 5.041 4.320 0.001 0.000 0.264 2 K C -1.705 174.860 176.600 -0.057 0.000 0.967 2 K CA -0.484 55.773 56.287 -0.050 0.000 0.844 2 K CB 1.082 33.557 32.500 -0.041 0.000 1.099 2 K HN 0.720 nan 8.250 nan 0.000 0.441 3 I N 3.257 123.787 120.570 -0.067 0.000 2.404 3 I HA 0.348 4.518 4.170 0.001 0.000 0.293 3 I C -0.330 175.748 176.117 -0.065 0.000 0.992 3 I CA -0.918 60.337 61.300 -0.076 0.000 1.149 3 I CB 1.975 39.914 38.000 -0.101 0.000 1.315 3 I HN 0.670 nan 8.210 nan 0.000 0.446 4 A N 7.681 130.467 122.820 -0.057 0.000 2.292 4 A HA 0.786 5.106 4.320 0.001 0.000 0.319 4 A C -0.584 176.981 177.584 -0.032 0.000 1.206 4 A CA -0.440 51.566 52.037 -0.053 0.000 0.835 4 A CB 0.570 19.531 19.000 -0.065 0.000 1.164 4 A HN 0.680 nan 8.150 nan 0.000 0.505 5 I N 3.085 123.647 120.570 -0.014 0.000 2.362 5 I HA 0.257 4.427 4.170 0.001 0.000 0.289 5 I C -0.817 175.333 176.117 0.056 0.000 0.994 5 I CA -0.254 61.069 61.300 0.038 0.000 1.158 5 I CB 1.529 39.551 38.000 0.037 0.000 1.315 5 I HN 0.489 nan 8.210 nan 0.000 0.451 6 L N 6.779 128.061 121.223 0.099 0.000 2.283 6 L HA 0.697 5.037 4.340 0.001 0.000 0.281 6 L C 0.275 177.272 176.870 0.212 0.000 1.033 6 L CA -0.514 54.384 54.840 0.097 0.000 0.848 6 L CB 0.903 42.968 42.059 0.009 0.000 1.226 6 L HN 0.890 nan 8.230 nan 0.000 0.429 7 G N 1.882 110.804 108.800 0.204 0.000 3.438 7 G HA2 0.095 4.055 3.960 0.001 0.000 0.684 7 G HA3 0.095 4.055 3.960 0.001 0.000 0.684 7 G C 0.119 175.143 174.900 0.206 0.000 1.192 7 G CA -0.259 44.999 45.100 0.264 0.000 1.013 7 G HN 0.708 nan 8.290 nan 0.000 0.530 8 A N 1.147 124.055 122.820 0.146 0.000 2.081 8 A HA 0.762 5.082 4.320 0.001 0.000 0.214 8 A C 2.153 179.788 177.584 0.085 0.000 1.158 8 A CA 1.882 53.954 52.037 0.059 0.000 0.724 8 A CB -0.366 18.630 19.000 -0.008 0.000 0.826 8 A HN 3.012 nan 8.150 nan 0.000 0.463 9 G N -2.083 106.867 108.800 0.249 0.000 2.746 9 G HA2 0.018 3.978 3.960 0.001 0.000 0.685 9 G HA3 0.018 3.978 3.960 0.001 0.000 0.685 9 G C -0.417 174.670 174.900 0.313 0.000 1.350 9 G CA -0.300 45.014 45.100 0.357 0.000 0.837 9 G HN 1.519 nan 8.290 nan 0.000 0.564 10 C N 0.727 120.159 119.300 0.219 0.000 2.609 10 C HA 0.681 5.141 4.460 0.001 0.000 0.313 10 C C 1.360 176.187 174.990 -0.272 0.000 1.175 10 C CA -0.662 58.378 59.018 0.037 0.000 1.434 10 C CB 0.816 28.572 27.740 0.026 0.000 2.005 10 C HN 1.024 nan 8.230 nan 0.000 0.471 11 Y N 4.395 124.285 120.300 -0.684 0.000 2.571 11 Y HA 0.029 4.579 4.550 0.001 0.000 0.294 11 Y C 2.453 178.092 175.900 -0.435 0.000 1.141 11 Y CA 1.952 59.507 58.100 -0.909 0.000 1.308 11 Y CB -0.102 37.875 38.460 -0.805 0.000 1.002 11 Y HN 0.830 nan 8.280 nan 0.000 0.551 12 R N -0.708 119.654 120.500 -0.231 0.000 2.103 12 R HA -0.183 4.158 4.340 0.001 0.000 0.242 12 R C 1.850 178.040 176.300 -0.183 0.000 1.142 12 R CA 2.129 58.145 56.100 -0.141 0.000 0.960 12 R CB -1.538 28.728 30.300 -0.056 0.000 0.858 12 R HN 0.369 nan 8.270 nan 0.000 0.439 13 T N -2.133 112.317 114.554 -0.174 0.000 2.985 13 T HA -0.029 4.322 4.350 0.001 0.000 0.266 13 T C 1.610 176.254 174.700 -0.093 0.000 1.076 13 T CA 1.094 63.142 62.100 -0.088 0.000 1.135 13 T CB -0.506 68.354 68.868 -0.014 0.000 0.890 13 T HN 0.523 nan 8.240 nan 0.000 0.480 14 H N 1.273 120.054 119.070 -0.482 0.000 2.326 14 H HA 0.194 4.751 4.556 0.002 0.000 0.301 14 H C 2.854 177.814 175.328 -0.613 0.000 1.081 14 H CA 0.686 56.354 56.048 -0.633 0.000 1.334 14 H CB -0.155 28.978 29.762 -1.049 0.000 1.385 14 H HN 0.518 nan 8.280 nan 0.000 0.504 15 A N 1.571 124.042 122.820 -0.583 0.000 1.883 15 A HA -0.160 4.160 4.320 0.001 0.000 0.217 15 A C 2.610 180.132 177.584 -0.102 0.000 1.186 15 A CA 1.526 53.435 52.037 -0.213 0.000 0.624 15 A CB -0.925 18.060 19.000 -0.026 0.000 0.822 15 A HN 0.463 nan 8.150 nan 0.000 0.444 16 A N -0.292 122.466 122.820 -0.103 0.000 1.972 16 A HA 0.164 4.484 4.320 0.001 0.000 0.219 16 A C 2.445 179.993 177.584 -0.060 0.000 1.169 16 A CA 1.983 53.984 52.037 -0.060 0.000 0.635 16 A CB -0.897 18.072 19.000 -0.051 0.000 0.810 16 A HN 1.087 nan 8.150 nan 0.000 0.446 17 A N -1.601 121.169 122.820 -0.084 0.000 1.972 17 A HA 0.281 4.601 4.320 0.001 0.000 0.219 17 A C 2.224 179.771 177.584 -0.062 0.000 1.169 17 A CA 1.754 53.745 52.037 -0.078 0.000 0.635 17 A CB -1.101 17.835 19.000 -0.107 0.000 0.810 17 A HN 1.950 nan 8.150 nan 0.000 0.446 18 G N -0.981 107.782 108.800 -0.061 0.000 2.148 18 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 18 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 18 G C 0.605 175.487 174.900 -0.029 0.000 0.981 18 G CA 0.731 45.812 45.100 -0.032 0.000 0.670 18 G HN 1.518 nan 8.290 nan 0.000 0.528 19 I N -1.801 118.740 120.570 -0.048 0.000 3.994 19 I HA 0.437 4.607 4.170 0.001 0.000 0.323 19 I C 0.438 176.528 176.117 -0.045 0.000 1.501 19 I CA 0.227 61.503 61.300 -0.040 0.000 1.112 19 I CB 0.507 38.480 38.000 -0.044 0.000 1.254 19 I HN 0.198 nan 8.210 nan 0.000 0.495 20 T N -0.460 114.061 114.554 -0.056 0.000 2.942 20 T HA 0.742 5.093 4.350 0.001 0.000 0.289 20 T C -0.382 174.315 174.700 -0.005 0.000 1.044 20 T CA -0.496 61.564 62.100 -0.066 0.000 1.023 20 T CB 2.262 71.034 68.868 -0.159 0.000 1.123 20 T HN 0.503 nan 8.240 nan 0.000 0.512 21 N N -0.882 117.817 118.700 -0.001 0.000 3.316 21 N HA 0.442 5.182 4.740 0.001 0.000 0.300 21 N C -1.226 174.264 175.510 -0.033 0.000 1.567 21 N CA -1.363 51.771 53.050 0.141 0.000 0.821 21 N CB 0.156 38.817 38.487 0.290 0.000 1.748 21 N HN 0.503 nan 8.380 nan 0.000 0.603 22 F N -0.323 119.714 119.950 0.146 0.000 2.750 22 F HA 0.372 4.900 4.527 0.001 0.000 0.297 22 F C 1.680 177.318 175.800 -0.270 0.000 1.138 22 F CA -0.578 57.313 58.000 -0.181 0.000 1.346 22 F CB 0.168 38.931 39.000 -0.396 0.000 0.965 22 F HN 0.407 nan 8.300 nan 0.000 0.514 23 M N 0.795 120.460 119.600 0.109 0.000 2.082 23 M HA -0.223 4.258 4.480 0.001 0.000 0.258 23 M C 2.502 178.842 176.300 0.068 0.000 1.069 23 M CA 1.922 57.303 55.300 0.136 0.000 1.102 23 M CB -0.192 32.517 32.600 0.181 0.000 1.336 23 M HN 0.100 nan 8.290 nan 0.000 0.404 24 R N 0.119 120.660 120.500 0.068 0.000 2.075 24 R HA 0.081 4.422 4.340 0.001 0.000 0.232 24 R C 2.008 178.344 176.300 0.060 0.000 1.126 24 R CA 2.005 58.144 56.100 0.065 0.000 0.963 24 R CB -1.183 29.163 30.300 0.076 0.000 0.858 24 R HN 0.429 nan 8.270 nan 0.000 0.435 25 A N -0.127 122.738 122.820 0.076 0.000 1.908 25 A HA -0.197 4.124 4.320 0.001 0.000 0.218 25 A C 2.525 180.122 177.584 0.022 0.000 1.181 25 A CA 1.777 53.863 52.037 0.081 0.000 0.627 25 A CB -1.161 17.949 19.000 0.183 0.000 0.818 25 A HN 0.567 nan 8.150 nan 0.000 0.445 26 C N -0.867 118.423 119.300 -0.016 0.000 2.440 26 C HA -0.056 4.405 4.460 0.001 0.000 0.278 26 C C 2.621 177.610 174.990 -0.001 0.000 1.295 26 C CA 1.060 60.055 59.018 -0.038 0.000 1.738 26 C CB -1.280 26.419 27.740 -0.068 0.000 1.987 26 C HN 0.686 nan 8.230 nan 0.000 0.492 27 E N 0.430 120.642 120.200 0.019 0.000 2.072 27 E HA -0.153 4.198 4.350 0.001 0.000 0.191 27 E C 2.156 178.766 176.600 0.015 0.000 0.985 27 E CA 1.199 57.614 56.400 0.024 0.000 0.801 27 E CB -0.085 29.636 29.700 0.035 0.000 0.750 27 E HN 0.481 nan 8.360 nan 0.000 0.452 28 V N 1.473 121.399 119.914 0.019 0.000 2.270 28 V HA -0.278 3.843 4.120 0.001 0.000 0.245 28 V C 2.395 178.482 176.094 -0.012 0.000 1.043 28 V CA 1.788 64.097 62.300 0.015 0.000 1.014 28 V CB -0.894 30.949 31.823 0.034 0.000 0.645 28 V HN 0.321 nan 8.190 nan 0.000 0.447 29 A N -0.076 122.730 122.820 -0.023 0.000 1.915 29 A HA -0.378 3.943 4.320 0.001 0.000 0.220 29 A C 2.358 179.919 177.584 -0.039 0.000 1.198 29 A CA 2.766 54.774 52.037 -0.048 0.000 0.647 29 A CB -0.621 18.350 19.000 -0.047 0.000 0.825 29 A HN 0.558 nan 8.150 nan 0.000 0.456 30 K N -0.822 119.566 120.400 -0.020 0.000 2.057 30 K HA -0.204 4.117 4.320 0.001 0.000 0.206 30 K C 2.096 178.688 176.600 -0.012 0.000 1.050 30 K CA 1.645 57.925 56.287 -0.012 0.000 0.935 30 K CB -0.147 32.353 32.500 0.001 0.000 0.715 30 K HN 0.416 nan 8.250 nan 0.000 0.439 31 E N 0.461 120.656 120.200 -0.008 0.000 2.085 31 E HA -0.157 4.193 4.350 0.001 0.000 0.194 31 E C 1.554 178.148 176.600 -0.009 0.000 0.994 31 E CA 1.772 58.170 56.400 -0.004 0.000 0.801 31 E CB 0.055 29.757 29.700 0.003 0.000 0.743 31 E HN 0.264 nan 8.360 nan 0.000 0.453 32 V N -3.276 116.624 119.914 -0.024 0.000 3.621 32 V HA 0.459 4.579 4.120 0.001 0.000 0.285 32 V C 1.227 177.287 176.094 -0.056 0.000 1.346 32 V CA 0.421 62.700 62.300 -0.035 0.000 1.104 32 V CB -0.281 31.515 31.823 -0.044 0.000 0.913 32 V HN 0.319 nan 8.190 nan 0.000 0.432 33 G N 0.874 109.644 108.800 -0.049 0.000 2.221 33 G HA2 -0.244 3.716 3.960 0.001 0.000 0.265 33 G HA3 -0.244 3.716 3.960 0.001 0.000 0.265 33 G C 0.067 174.929 174.900 -0.064 0.000 1.041 33 G CA 0.593 45.666 45.100 -0.044 0.000 0.807 33 G HN 0.551 nan 8.290 nan 0.000 0.502 34 K N -0.290 120.053 120.400 -0.095 0.000 2.592 34 K HA 0.286 4.606 4.320 0.001 0.000 0.212 34 K C -1.856 174.688 176.600 -0.093 0.000 1.013 34 K CA -1.682 54.534 56.287 -0.118 0.000 1.034 34 K CB 2.306 34.666 32.500 -0.232 0.000 1.292 34 K HN -0.033 nan 8.250 nan 0.000 0.521 35 P HA -0.185 nan 4.420 nan 0.000 0.217 35 P C 0.606 177.870 177.300 -0.060 0.000 1.148 35 P CA 1.293 64.361 63.100 -0.053 0.000 0.828 35 P CB 0.473 32.150 31.700 -0.038 0.000 0.783 36 E N -0.720 119.446 120.200 -0.056 0.000 2.160 36 E HA -0.159 4.191 4.350 0.001 0.000 0.195 36 E C 1.856 178.427 176.600 -0.048 0.000 0.991 36 E CA 0.851 57.223 56.400 -0.046 0.000 0.810 36 E CB -0.969 28.715 29.700 -0.027 0.000 0.742 36 E HN 0.308 nan 8.360 nan 0.000 0.466 37 I N 0.525 121.059 120.570 -0.060 0.000 2.423 37 I HA -0.279 3.892 4.170 0.001 0.000 0.254 37 I C 2.167 178.267 176.117 -0.027 0.000 1.151 37 I CA 0.837 62.114 61.300 -0.039 0.000 1.421 37 I CB -0.326 37.637 38.000 -0.063 0.000 1.079 37 I HN 0.112 nan 8.210 nan 0.000 0.431 38 A N 0.684 123.465 122.820 -0.064 0.000 2.070 38 A HA -0.102 4.219 4.320 0.001 0.000 0.220 38 A C 2.098 179.556 177.584 -0.210 0.000 1.159 38 A CA 1.273 53.248 52.037 -0.103 0.000 0.656 38 A CB -0.555 18.367 19.000 -0.130 0.000 0.800 38 A HN 0.482 nan 8.150 nan 0.000 0.453 39 L N 0.319 121.415 121.223 -0.212 0.000 2.607 39 L HA 0.080 4.421 4.340 0.001 0.000 0.228 39 L C 1.083 177.910 176.870 -0.071 0.000 1.123 39 L CA 0.237 54.857 54.840 -0.367 0.000 0.890 39 L CB -0.342 41.576 42.059 -0.235 0.000 1.103 39 L HN 0.428 nan 8.230 nan 0.000 0.468 40 T N -1.869 112.733 114.554 0.081 0.000 2.868 40 T HA 0.361 4.711 4.350 0.001 0.000 0.292 40 T C -0.251 174.629 174.700 0.300 0.000 1.028 40 T CA -0.450 61.734 62.100 0.140 0.000 1.059 40 T CB 1.183 70.089 68.868 0.064 0.000 0.991 40 T HN 0.394 nan 8.240 nan 0.000 0.531 41 H N -1.526 117.617 119.070 0.121 0.000 2.977 41 H HA 0.741 5.297 4.556 0.001 0.000 0.350 41 H C 0.370 175.641 175.328 -0.095 0.000 1.238 41 H CA -0.296 55.792 56.048 0.065 0.000 1.124 41 H CB 0.858 30.698 29.762 0.129 0.000 1.866 41 H HN 0.796 nan 8.280 nan 0.000 0.550 42 S N -0.137 115.533 115.700 -0.051 0.000 3.938 42 S HA -0.349 4.121 4.470 0.001 0.000 0.624 42 S C 1.587 175.528 174.600 -1.098 0.000 2.186 42 S CA 2.026 59.926 58.200 -0.500 0.000 4.144 42 S CB -2.037 60.996 63.200 -0.278 0.000 0.230 42 S HN 1.421 nan 8.310 nan 0.000 0.755 43 S N 1.506 116.281 115.700 -1.542 0.000 2.515 43 S HA 0.036 4.507 4.470 0.001 0.000 0.231 43 S C 1.618 175.971 174.600 -0.411 0.000 0.987 43 S CA 1.028 58.594 58.200 -1.057 0.000 0.936 43 S CB -0.463 62.215 63.200 -0.869 0.000 0.766 43 S HN 0.507 nan 8.310 nan 0.000 0.528 44 I N 2.596 122.945 120.570 -0.369 0.000 2.315 44 I HA -0.084 4.087 4.170 0.001 0.000 0.248 44 I C 2.499 178.572 176.117 -0.074 0.000 1.117 44 I CA 1.134 62.336 61.300 -0.162 0.000 1.404 44 I CB -2.259 35.660 38.000 -0.136 0.000 1.071 44 I HN 0.313 nan 8.210 nan 0.000 0.419 45 T N 0.795 115.286 114.554 -0.105 0.000 2.684 45 T HA -0.202 4.149 4.350 0.001 0.000 0.267 45 T C 1.955 176.738 174.700 0.139 0.000 1.036 45 T CA 1.385 63.496 62.100 0.019 0.000 1.148 45 T CB -0.382 68.494 68.868 0.014 0.000 0.863 45 T HN 0.095 nan 8.240 nan 0.000 0.436 46 Y N 1.563 121.836 120.300 -0.045 0.000 2.102 46 Y HA -0.121 4.429 4.550 0.000 0.000 0.280 46 Y C 2.858 178.764 175.900 0.009 0.000 1.178 46 Y CA 0.840 58.958 58.100 0.030 0.000 1.146 46 Y CB -1.352 37.121 38.460 0.022 0.000 0.968 46 Y HN 0.294 nan 8.280 nan 0.000 0.504 47 G N -1.080 107.805 108.800 0.142 0.000 2.408 47 G HA2 -0.120 3.840 3.960 0.001 0.000 0.217 47 G HA3 -0.120 3.840 3.960 0.001 0.000 0.217 47 G C 1.947 176.880 174.900 0.056 0.000 1.150 47 G CA 1.070 46.202 45.100 0.052 0.000 0.776 47 G HN 0.485 nan 8.290 nan 0.000 0.542 48 A N 0.936 123.818 122.820 0.104 0.000 1.902 48 A HA -0.021 4.299 4.320 0.001 0.000 0.217 48 A C 2.137 179.857 177.584 0.227 0.000 1.181 48 A CA 1.954 54.116 52.037 0.208 0.000 0.623 48 A CB -0.408 18.694 19.000 0.170 0.000 0.818 48 A HN 0.443 nan 8.150 nan 0.000 0.443 49 E N -0.245 120.046 120.200 0.152 0.000 2.051 49 E HA -0.173 4.178 4.350 0.001 0.000 0.192 49 E C 1.973 178.616 176.600 0.072 0.000 0.991 49 E CA 1.341 57.815 56.400 0.122 0.000 0.799 49 E CB -0.308 29.466 29.700 0.124 0.000 0.748 49 E HN 0.620 nan 8.360 nan 0.000 0.449 50 L N 0.352 121.597 121.223 0.036 0.000 2.046 50 L HA -0.197 4.144 4.340 0.001 0.000 0.208 50 L C 2.509 179.340 176.870 -0.065 0.000 1.077 50 L CA 0.551 55.376 54.840 -0.025 0.000 0.747 50 L CB -0.281 41.739 42.059 -0.064 0.000 0.896 50 L HN 0.183 nan 8.230 nan 0.000 0.432 51 L N -1.345 119.809 121.223 -0.114 0.000 2.072 51 L HA -0.166 4.175 4.340 0.001 0.000 0.205 51 L C 2.569 179.246 176.870 -0.322 0.000 1.079 51 L CA 1.821 56.502 54.840 -0.264 0.000 0.752 51 L CB -0.576 41.242 42.059 -0.402 0.000 0.906 51 L HN 0.262 nan 8.230 nan 0.000 0.436 52 H N -1.399 117.666 119.070 -0.007 0.000 2.497 52 H HA 0.158 4.714 4.556 0.001 0.000 0.282 52 H C 2.070 177.394 175.328 -0.007 0.000 1.003 52 H CA 1.263 57.308 56.048 -0.006 0.000 1.307 52 H CB 0.406 30.168 29.762 -0.001 0.000 1.437 52 H HN 0.342 nan 8.280 nan 0.000 0.544 53 L N 0.540 121.814 121.223 0.085 0.000 2.408 53 L HA 0.101 4.442 4.340 0.001 0.000 0.215 53 L C 0.336 177.211 176.870 0.007 0.000 1.081 53 L CA 0.154 55.021 54.840 0.044 0.000 0.840 53 L CB 0.728 42.810 42.059 0.039 0.000 1.002 53 L HN -0.112 nan 8.230 nan 0.000 0.468 54 V N 1.300 121.207 119.914 -0.011 0.000 2.334 54 V HA 0.167 4.287 4.120 0.001 0.000 0.267 54 V C -1.520 174.555 176.094 -0.032 0.000 1.040 54 V CA -1.059 61.224 62.300 -0.027 0.000 0.866 54 V CB 0.995 32.795 31.823 -0.038 0.000 1.019 54 V HN -0.006 nan 8.190 nan 0.000 0.468 55 P HA -0.107 nan 4.420 nan 0.000 0.219 55 P C 0.875 178.156 177.300 -0.032 0.000 1.146 55 P CA 1.011 64.096 63.100 -0.025 0.000 0.808 55 P CB 0.199 31.888 31.700 -0.019 0.000 0.779 56 D N -1.048 119.332 120.400 -0.034 0.000 2.310 56 D HA -0.048 4.592 4.640 0.001 0.000 0.212 56 D C 0.513 176.787 176.300 -0.043 0.000 0.965 56 D CA 0.619 54.599 54.000 -0.035 0.000 0.879 56 D CB -0.471 40.309 40.800 -0.032 0.000 0.921 56 D HN 0.090 nan 8.370 nan 0.000 0.510 57 V N 1.944 121.826 119.914 -0.054 0.000 2.348 57 V HA 0.095 4.215 4.120 0.001 0.000 0.270 57 V C 1.034 177.083 176.094 -0.074 0.000 1.037 57 V CA -0.277 61.982 62.300 -0.067 0.000 0.872 57 V CB 1.764 33.539 31.823 -0.080 0.000 1.002 57 V HN -0.124 nan 8.190 nan 0.000 0.464 58 K N 2.830 123.190 120.400 -0.066 0.000 2.335 58 K HA 0.262 4.582 4.320 0.001 0.000 0.195 58 K C 0.547 177.104 176.600 -0.071 0.000 1.058 58 K CA 0.369 56.618 56.287 -0.064 0.000 0.988 58 K CB 0.763 33.235 32.500 -0.048 0.000 0.880 58 K HN 0.776 nan 8.250 nan 0.000 0.513 59 E N 0.317 120.473 120.200 -0.073 0.000 2.321 59 E HA 0.294 4.645 4.350 0.001 0.000 0.281 59 E C -1.634 174.920 176.600 -0.078 0.000 0.910 59 E CA -0.448 55.908 56.400 -0.073 0.000 0.770 59 E CB 2.002 31.667 29.700 -0.060 0.000 1.225 59 E HN -0.275 nan 8.360 nan 0.000 0.417 60 V N 5.856 125.720 119.914 -0.082 0.000 2.444 60 V HA 0.479 4.599 4.120 0.001 0.000 0.294 60 V C -0.229 175.822 176.094 -0.071 0.000 1.022 60 V CA -0.715 61.540 62.300 -0.075 0.000 0.850 60 V CB 1.488 33.265 31.823 -0.076 0.000 0.992 60 V HN 0.706 nan 8.190 nan 0.000 0.426 61 I N 5.273 125.802 120.570 -0.068 0.000 2.433 61 I HA 0.633 4.803 4.170 0.001 0.000 0.292 61 I C -0.901 175.176 176.117 -0.066 0.000 1.001 61 I CA -0.564 60.689 61.300 -0.079 0.000 1.119 61 I CB 1.758 39.711 38.000 -0.079 0.000 1.289 61 I HN 0.380 nan 8.210 nan 0.000 0.438 62 V N 6.422 126.289 119.914 -0.078 0.000 2.398 62 V HA 0.410 4.530 4.120 0.001 0.000 0.286 62 V C 0.026 176.124 176.094 0.006 0.000 1.026 62 V CA -0.357 61.934 62.300 -0.014 0.000 0.868 62 V CB 1.426 33.261 31.823 0.021 0.000 0.982 62 V HN 0.759 nan 8.190 nan 0.000 0.443 63 S N 3.601 119.346 115.700 0.076 0.000 2.472 63 S HA 0.641 5.112 4.470 0.001 0.000 0.303 63 S C -1.247 173.493 174.600 0.232 0.000 1.099 63 S CA -0.502 57.775 58.200 0.128 0.000 1.077 63 S CB 1.038 64.255 63.200 0.028 0.000 1.031 63 S HN 0.905 nan 8.310 nan 0.000 0.487 64 D N 3.282 123.889 120.400 0.344 0.000 2.886 64 D HA 0.320 4.961 4.640 0.001 0.000 0.216 64 D C -2.378 174.009 176.300 0.146 0.000 1.256 64 D CA -1.475 52.636 54.000 0.185 0.000 0.844 64 D CB 2.296 43.115 40.800 0.032 0.000 1.669 64 D HN 0.175 nan 8.370 nan 0.000 0.513 65 P HA -0.061 nan 4.420 nan 0.000 0.223 65 P C 1.649 178.952 177.300 0.004 0.000 1.144 65 P CA 0.809 63.949 63.100 0.067 0.000 0.783 65 P CB -0.190 31.543 31.700 0.056 0.000 0.771 66 C N -3.281 115.947 119.300 -0.120 0.000 2.409 66 C HA -0.058 4.402 4.460 0.001 0.000 0.284 66 C C 2.169 177.015 174.990 -0.241 0.000 1.354 66 C CA 0.025 58.910 59.018 -0.221 0.000 1.787 66 C CB -2.534 24.999 27.740 -0.345 0.000 1.900 66 C HN 0.052 nan 8.230 nan 0.000 0.520 67 F N 1.743 121.702 119.950 0.014 0.000 2.699 67 F HA 0.264 4.792 4.527 0.001 0.000 0.298 67 F C 2.313 178.129 175.800 0.026 0.000 1.154 67 F CA 0.889 58.900 58.000 0.018 0.000 1.457 67 F CB -0.380 38.627 39.000 0.011 0.000 1.106 67 F HN 0.353 nan 8.300 nan 0.000 0.585 68 A N -1.448 121.460 122.820 0.147 0.000 2.503 68 A HA 0.258 4.578 4.320 0.001 0.000 0.263 68 A C 0.673 178.293 177.584 0.061 0.000 1.258 68 A CA -0.116 51.981 52.037 0.101 0.000 0.936 68 A CB -0.022 19.032 19.000 0.091 0.000 1.070 68 A HN -0.025 nan 8.150 nan 0.000 0.522 69 E N 0.464 120.688 120.200 0.040 0.000 2.264 69 E HA 0.482 4.833 4.350 0.001 0.000 0.260 69 E C -0.896 175.717 176.600 0.021 0.000 0.961 69 E CA -0.453 55.960 56.400 0.022 0.000 0.834 69 E CB 1.033 30.734 29.700 0.003 0.000 1.230 69 E HN 0.258 nan 8.360 nan 0.000 0.412 70 E N 1.626 121.837 120.200 0.019 0.000 2.199 70 E HA 0.248 4.598 4.350 0.001 0.000 0.265 70 E C -1.776 174.833 176.600 0.015 0.000 0.882 70 E CA -1.688 54.724 56.400 0.020 0.000 0.759 70 E CB 1.907 31.620 29.700 0.022 0.000 1.148 70 E HN 0.197 nan 8.360 nan 0.000 0.412 71 P HA 0.003 nan 4.420 nan 0.000 0.229 71 P C 0.784 178.093 177.300 0.014 0.000 1.160 71 P CA 0.954 64.066 63.100 0.020 0.000 0.777 71 P CB 0.545 32.259 31.700 0.024 0.000 0.814 72 G N 0.690 109.486 108.800 -0.007 0.000 2.509 72 G HA2 -0.292 3.668 3.960 0.001 0.000 0.259 72 G HA3 -0.292 3.668 3.960 0.001 0.000 0.259 72 G C -0.651 174.201 174.900 -0.080 0.000 1.169 72 G CA -0.155 44.916 45.100 -0.048 0.000 0.953 72 G HN 0.468 nan 8.290 nan 0.000 0.563 73 L N 0.874 122.009 121.223 -0.146 0.000 2.456 73 L HA 0.506 4.847 4.340 0.001 0.000 0.277 73 L C 0.420 177.290 176.870 0.001 0.000 1.124 73 L CA -0.280 54.468 54.840 -0.155 0.000 0.880 73 L CB 0.544 42.412 42.059 -0.317 0.000 1.192 73 L HN 0.502 nan 8.230 nan 0.000 0.463 74 V N 6.152 126.099 119.914 0.054 0.000 2.370 74 V HA 0.282 4.403 4.120 0.001 0.000 0.279 74 V C -0.059 176.109 176.094 0.124 0.000 1.029 74 V CA -0.611 61.739 62.300 0.084 0.000 0.870 74 V CB 1.590 33.459 31.823 0.077 0.000 0.984 74 V HN 0.402 nan 8.190 nan 0.000 0.451 75 V N 6.803 126.788 119.914 0.118 0.000 2.328 75 V HA 0.407 4.528 4.120 0.001 0.000 0.278 75 V C 0.130 176.283 176.094 0.098 0.000 1.021 75 V CA -0.380 61.999 62.300 0.131 0.000 0.838 75 V CB 1.489 33.398 31.823 0.143 0.000 0.999 75 V HN 0.678 nan 8.190 nan 0.000 0.447 76 I N 5.535 126.168 120.570 0.105 0.000 2.347 76 I HA 0.163 4.333 4.170 0.001 0.000 0.294 76 I C 0.509 176.664 176.117 0.062 0.000 1.090 76 I CA -0.092 61.258 61.300 0.082 0.000 1.314 76 I CB 0.684 38.763 38.000 0.131 0.000 1.423 76 I HN 0.739 nan 8.210 nan 0.000 0.503 77 D N 4.247 124.650 120.400 0.004 0.000 2.427 77 D HA -0.075 4.565 4.640 0.001 0.000 0.224 77 D C 0.968 177.204 176.300 -0.106 0.000 1.157 77 D CA -0.226 53.765 54.000 -0.016 0.000 0.828 77 D CB 0.030 40.827 40.800 -0.004 0.000 0.974 77 D HN 0.680 nan 8.370 nan 0.000 0.498 78 E N -0.206 119.838 120.200 -0.260 0.000 2.489 78 E HA 0.023 4.373 4.350 0.001 0.000 0.193 78 E C -0.460 175.756 176.600 -0.639 0.000 1.057 78 E CA -0.210 55.909 56.400 -0.469 0.000 0.866 78 E CB -0.236 29.122 29.700 -0.571 0.000 0.916 78 E HN 0.182 nan 8.360 nan 0.000 0.500 79 F N 2.101 122.022 119.950 -0.048 0.000 2.404 79 F HA 0.225 4.753 4.527 0.002 0.000 0.354 79 F C 0.416 176.173 175.800 -0.072 0.000 1.122 79 F CA -1.392 56.568 58.000 -0.065 0.000 1.080 79 F CB 1.080 40.019 39.000 -0.102 0.000 1.131 79 F HN -0.154 nan 8.300 nan 0.000 0.471 80 D N 6.073 126.529 120.400 0.094 0.000 2.371 80 D HA 0.089 4.729 4.640 0.001 0.000 0.256 80 D C -1.461 174.854 176.300 0.024 0.000 1.193 80 D CA -2.166 51.856 54.000 0.036 0.000 0.881 80 D CB 1.543 42.357 40.800 0.024 0.000 1.143 80 D HN 0.186 nan 8.370 nan 0.000 0.473 81 P HA -0.154 nan 4.420 nan 0.000 0.219 81 P C 0.825 178.108 177.300 -0.028 0.000 1.146 81 P CA 1.180 64.253 63.100 -0.046 0.000 0.808 81 P CB 0.402 32.071 31.700 -0.052 0.000 0.779 82 K N -0.001 120.394 120.400 -0.009 0.000 2.155 82 K HA -0.077 4.243 4.320 0.001 0.000 0.203 82 K C 2.137 178.748 176.600 0.018 0.000 1.052 82 K CA 1.001 57.288 56.287 0.001 0.000 0.948 82 K CB -0.137 32.364 32.500 0.001 0.000 0.728 82 K HN 0.263 nan 8.250 nan 0.000 0.448 83 E N 0.510 120.727 120.200 0.028 0.000 2.107 83 E HA -0.125 4.226 4.350 0.001 0.000 0.191 83 E C 2.009 178.646 176.600 0.062 0.000 0.982 83 E CA 0.929 57.356 56.400 0.046 0.000 0.809 83 E CB 0.063 29.799 29.700 0.060 0.000 0.756 83 E HN 0.013 nan 8.360 nan 0.000 0.459 84 V N 1.345 121.287 119.914 0.047 0.000 2.295 84 V HA -0.288 3.832 4.120 0.001 0.000 0.246 84 V C 2.306 178.489 176.094 0.148 0.000 1.049 84 V CA 1.677 64.020 62.300 0.071 0.000 1.024 84 V CB -0.406 31.358 31.823 -0.099 0.000 0.648 84 V HN 0.296 nan 8.190 nan 0.000 0.447 85 M N -0.430 119.197 119.600 0.045 0.000 2.080 85 M HA -0.249 4.231 4.480 0.001 0.000 0.260 85 M C 2.309 178.665 176.300 0.093 0.000 1.068 85 M CA 2.246 57.577 55.300 0.051 0.000 1.109 85 M CB -0.507 32.099 32.600 0.009 0.000 1.342 85 M HN 0.381 nan 8.290 nan 0.000 0.405 86 E N 0.301 120.542 120.200 0.069 0.000 2.058 86 E HA -0.216 4.135 4.350 0.001 0.000 0.194 86 E C 1.924 178.563 176.600 0.065 0.000 0.997 86 E CA 1.479 57.913 56.400 0.056 0.000 0.801 86 E CB -0.023 29.700 29.700 0.038 0.000 0.746 86 E HN 0.476 nan 8.360 nan 0.000 0.450 87 A N 0.387 123.254 122.820 0.078 0.000 1.873 87 A HA -0.255 4.065 4.320 0.001 0.000 0.218 87 A C 1.870 179.457 177.584 0.005 0.000 1.193 87 A CA 2.160 54.215 52.037 0.029 0.000 0.629 87 A CB -1.041 17.967 19.000 0.013 0.000 0.826 87 A HN 0.385 nan 8.150 nan 0.000 0.447 88 H N -0.400 118.689 119.070 0.031 0.000 2.299 88 H HA 0.082 4.638 4.556 0.001 0.000 0.302 88 H C 1.903 177.252 175.328 0.035 0.000 1.078 88 H CA 1.725 57.799 56.048 0.043 0.000 1.323 88 H CB -0.250 29.550 29.762 0.064 0.000 1.381 88 H HN 0.360 nan 8.280 nan 0.000 0.498 89 L N 0.333 121.654 121.223 0.163 0.000 2.291 89 L HA -0.077 4.263 4.340 0.001 0.000 0.214 89 L C 2.080 178.985 176.870 0.059 0.000 1.120 89 L CA 1.085 55.982 54.840 0.095 0.000 0.799 89 L CB -0.361 41.741 42.059 0.071 0.000 0.925 89 L HN 0.330 nan 8.230 nan 0.000 0.446 90 S N -0.501 115.229 115.700 0.050 0.000 2.561 90 S HA 0.096 4.567 4.470 0.001 0.000 0.225 90 S C 1.530 176.143 174.600 0.021 0.000 0.977 90 S CA 0.421 58.639 58.200 0.029 0.000 0.926 90 S CB 0.123 63.336 63.200 0.022 0.000 0.769 90 S HN 0.539 nan 8.310 nan 0.000 0.533 91 G N 0.923 109.737 108.800 0.024 0.000 2.132 91 G HA2 -0.246 3.715 3.960 0.001 0.000 0.234 91 G HA3 -0.246 3.715 3.960 0.001 0.000 0.234 91 G C -0.030 174.862 174.900 -0.015 0.000 0.989 91 G CA 0.047 45.154 45.100 0.011 0.000 0.676 91 G HN 0.581 nan 8.290 nan 0.000 0.522 92 N N 0.549 119.227 118.700 -0.037 0.000 2.660 92 N HA 0.362 5.103 4.740 0.001 0.000 0.316 92 N C -0.820 174.604 175.510 -0.143 0.000 1.774 92 N CA -1.079 51.933 53.050 -0.064 0.000 0.946 92 N CB 1.210 39.675 38.487 -0.037 0.000 1.322 92 N HN 0.160 nan 8.380 nan 0.000 0.492 93 P HA -0.174 nan 4.420 nan 0.000 0.218 93 P C 0.485 177.624 177.300 -0.269 0.000 1.148 93 P CA 1.273 64.064 63.100 -0.514 0.000 0.822 93 P CB 0.428 31.834 31.700 -0.490 0.000 0.784 94 E N 0.038 120.157 120.200 -0.134 0.000 2.511 94 E HA -0.033 4.317 4.350 0.001 0.000 0.196 94 E C 1.900 178.471 176.600 -0.049 0.000 1.066 94 E CA 0.607 56.965 56.400 -0.070 0.000 0.871 94 E CB -0.506 29.171 29.700 -0.039 0.000 0.863 94 E HN 0.417 nan 8.360 nan 0.000 0.520 95 S N -0.311 115.354 115.700 -0.059 0.000 2.481 95 S HA -0.004 4.467 4.470 0.001 0.000 0.231 95 S C 1.840 176.432 174.600 -0.014 0.000 0.996 95 S CA 0.390 58.573 58.200 -0.028 0.000 0.942 95 S CB 0.088 63.275 63.200 -0.023 0.000 0.768 95 S HN 0.273 nan 8.310 nan 0.000 0.520 96 I N -1.036 119.513 120.570 -0.035 0.000 4.433 96 I HA 0.212 4.383 4.170 0.001 0.000 0.322 96 I C 1.662 177.757 176.117 -0.036 0.000 1.284 96 I CA 0.087 61.377 61.300 -0.017 0.000 1.269 96 I CB 0.296 38.295 38.000 -0.002 0.000 1.219 96 I HN 0.096 nan 8.210 nan 0.000 0.436 97 M N 1.166 120.754 119.600 -0.020 0.000 2.117 97 M HA -0.049 4.431 4.480 0.001 0.000 0.262 97 M C -0.526 175.785 176.300 0.019 0.000 1.065 97 M CA 1.945 57.260 55.300 0.025 0.000 1.114 97 M CB -2.396 30.240 32.600 0.060 0.000 1.361 97 M HN 0.044 nan 8.290 nan 0.000 0.408 98 P HA -0.179 nan 4.420 nan 0.000 0.215 98 P C 1.585 178.912 177.300 0.046 0.000 1.153 98 P CA 1.407 64.525 63.100 0.030 0.000 0.853 98 P CB -0.154 31.561 31.700 0.025 0.000 0.788 99 K N -0.147 120.284 120.400 0.052 0.000 2.057 99 K HA -0.117 4.204 4.320 0.001 0.000 0.207 99 K C 2.021 178.689 176.600 0.112 0.000 1.049 99 K CA 1.278 57.635 56.287 0.117 0.000 0.931 99 K CB -0.583 32.032 32.500 0.192 0.000 0.714 99 K HN 0.022 nan 8.250 nan 0.000 0.440 100 I N 0.912 121.400 120.570 -0.137 0.000 2.163 100 I HA -0.331 3.840 4.170 0.001 0.000 0.243 100 I C 2.533 178.670 176.117 0.034 0.000 1.085 100 I CA 1.455 62.551 61.300 -0.339 0.000 1.347 100 I CB -0.311 37.376 38.000 -0.522 0.000 1.044 100 I HN 0.210 nan 8.210 nan 0.000 0.408 101 R N 0.469 121.019 120.500 0.083 0.000 2.083 101 R HA -0.171 4.170 4.340 0.001 0.000 0.237 101 R C 2.252 178.614 176.300 0.104 0.000 1.137 101 R CA 1.333 57.505 56.100 0.120 0.000 0.951 101 R CB -0.324 30.023 30.300 0.079 0.000 0.851 101 R HN 0.360 nan 8.270 nan 0.000 0.434 102 E N 0.355 120.611 120.200 0.094 0.000 2.150 102 E HA -0.110 4.240 4.350 0.001 0.000 0.193 102 E C 2.178 178.844 176.600 0.110 0.000 0.985 102 E CA 0.845 57.297 56.400 0.088 0.000 0.814 102 E CB -0.157 29.588 29.700 0.075 0.000 0.752 102 E HN 0.141 nan 8.360 nan 0.000 0.466 103 V N 0.953 120.966 119.914 0.164 0.000 2.307 103 V HA -0.201 3.920 4.120 0.001 0.000 0.245 103 V C 2.555 178.745 176.094 0.161 0.000 1.045 103 V CA 1.221 63.632 62.300 0.185 0.000 1.024 103 V CB -0.460 31.556 31.823 0.321 0.000 0.651 103 V HN 0.058 nan 8.190 nan 0.000 0.449 104 V N -0.173 119.851 119.914 0.182 0.000 2.332 104 V HA -0.308 3.812 4.120 0.001 0.000 0.248 104 V C 2.406 178.561 176.094 0.102 0.000 1.055 104 V CA 2.174 64.569 62.300 0.159 0.000 1.038 104 V CB -0.738 31.224 31.823 0.232 0.000 0.651 104 V HN 0.535 nan 8.190 nan 0.000 0.450 105 K N 0.142 120.592 120.400 0.084 0.000 2.097 105 K HA -0.090 4.230 4.320 0.001 0.000 0.206 105 K C 2.268 178.896 176.600 0.046 0.000 1.049 105 K CA 1.405 57.722 56.287 0.049 0.000 0.933 105 K CB -0.392 32.131 32.500 0.038 0.000 0.717 105 K HN 0.490 nan 8.250 nan 0.000 0.442 106 A N 1.549 124.403 122.820 0.056 0.000 1.898 106 A HA -0.189 4.132 4.320 0.001 0.000 0.216 106 A C 2.040 179.650 177.584 0.043 0.000 1.181 106 A CA 1.662 53.726 52.037 0.046 0.000 0.620 106 A CB -0.294 18.735 19.000 0.049 0.000 0.819 106 A HN 0.157 nan 8.150 nan 0.000 0.442 107 K N 0.257 120.690 120.400 0.055 0.000 2.026 107 K HA 0.001 4.322 4.320 0.001 0.000 0.208 107 K C 1.958 178.583 176.600 0.042 0.000 1.048 107 K CA 1.629 57.946 56.287 0.051 0.000 0.929 107 K CB -0.504 32.036 32.500 0.068 0.000 0.713 107 K HN 0.288 nan 8.250 nan 0.000 0.439 108 A N 1.019 123.864 122.820 0.042 0.000 2.024 108 A HA -0.167 4.154 4.320 0.001 0.000 0.220 108 A C 1.773 179.369 177.584 0.020 0.000 1.164 108 A CA 1.669 53.723 52.037 0.028 0.000 0.643 108 A CB -0.448 18.564 19.000 0.020 0.000 0.806 108 A HN 0.375 nan 8.150 nan 0.000 0.451 109 K N -0.147 120.266 120.400 0.021 0.000 2.362 109 K HA -0.125 4.195 4.320 0.001 0.000 0.200 109 K C 1.300 177.909 176.600 0.016 0.000 1.046 109 K CA 1.346 57.642 56.287 0.016 0.000 0.952 109 K CB -0.009 32.500 32.500 0.016 0.000 0.753 109 K HN 0.890 nan 8.250 nan 0.000 0.466 110 E N 0.265 120.476 120.200 0.019 0.000 2.538 110 E HA 0.118 4.468 4.350 0.001 0.000 0.207 110 E C -0.093 176.518 176.600 0.018 0.000 1.002 110 E CA -0.116 56.295 56.400 0.018 0.000 0.952 110 E CB 0.315 30.027 29.700 0.019 0.000 1.031 110 E HN 0.080 nan 8.360 nan 0.000 0.476 111 L N 2.448 123.682 121.223 0.019 0.000 2.362 111 L HA 0.512 4.853 4.340 0.001 0.000 0.271 111 L C -2.231 174.648 176.870 0.015 0.000 1.002 111 L CA -2.533 52.319 54.840 0.019 0.000 0.818 111 L CB 1.877 43.951 42.059 0.025 0.000 1.298 111 L HN -0.022 nan 8.230 nan 0.000 0.420 112 P HA 0.173 nan 4.420 nan 0.000 0.273 112 P C -1.033 176.273 177.300 0.011 0.000 1.250 112 P CA -0.480 62.626 63.100 0.011 0.000 0.793 112 P CB 0.929 32.635 31.700 0.010 0.000 1.011 113 K N 0.761 121.167 120.400 0.009 0.000 2.107 113 K HA 0.316 4.637 4.320 0.001 0.000 0.251 113 K C -2.091 174.516 176.600 0.012 0.000 1.012 113 K CA -1.627 54.665 56.287 0.009 0.000 0.920 113 K CB -0.523 31.980 32.500 0.006 0.000 1.033 113 K HN 0.359 nan 8.250 nan 0.000 0.478 114 P HA -0.026 nan 4.420 nan 0.000 0.266 114 P C -2.039 175.272 177.300 0.019 0.000 1.195 114 P CA -0.725 62.386 63.100 0.020 0.000 0.768 114 P CB 0.077 31.799 31.700 0.038 0.000 0.838 115 P HA 0.112 nan 4.420 nan 0.000 0.255 115 P C 0.753 178.045 177.300 -0.012 0.000 1.248 115 P CA 0.592 63.693 63.100 0.001 0.000 0.807 115 P CB 0.378 32.084 31.700 0.011 0.000 1.150 116 K N 0.278 120.678 120.400 -0.000 0.000 2.097 116 K HA 0.105 4.425 4.320 0.001 0.000 0.206 116 K C 0.921 177.518 176.600 -0.006 0.000 1.049 116 K CA 1.102 57.389 56.287 -0.000 0.000 0.933 116 K CB -0.036 32.468 32.500 0.007 0.000 0.717 116 K HN 0.149 nan 8.250 nan 0.000 0.442 117 A N 0.162 122.981 122.820 -0.002 0.000 2.455 117 A HA 0.500 4.820 4.320 0.001 0.000 0.300 117 A C -1.319 176.273 177.584 0.014 0.000 1.040 117 A CA -0.797 51.240 52.037 0.001 0.000 0.697 117 A CB 1.392 20.402 19.000 0.016 0.000 1.265 117 A HN 0.190 nan 8.150 nan 0.000 0.407 118 C N 2.350 121.665 119.300 0.024 0.000 2.396 118 C HA 0.602 5.062 4.460 0.001 0.000 0.321 118 C C -0.038 175.077 174.990 0.209 0.000 1.233 118 C CA -0.491 58.588 59.018 0.102 0.000 1.440 118 C CB 0.211 28.017 27.740 0.110 0.000 2.110 118 C HN 0.720 nan 8.230 nan 0.000 0.473 119 I N 4.455 125.119 120.570 0.158 0.000 2.342 119 I HA 0.364 4.534 4.170 0.001 0.000 0.291 119 I C 0.273 176.451 176.117 0.103 0.000 1.010 119 I CA 0.254 61.640 61.300 0.144 0.000 1.308 119 I CB 0.400 38.446 38.000 0.077 0.000 1.400 119 I HN 0.638 nan 8.210 nan 0.000 0.488 120 H N 5.946 125.099 119.070 0.138 0.000 2.894 120 H HA 0.425 4.982 4.556 0.001 0.000 0.368 120 H C 0.170 175.556 175.328 0.095 0.000 1.181 120 H CA -0.730 55.425 56.048 0.177 0.000 1.146 120 H CB 2.847 32.663 29.762 0.090 0.000 1.839 120 H HN 0.488 nan 8.280 nan 0.000 0.557 121 L N 0.984 122.301 121.223 0.157 0.000 2.590 121 L HA 0.214 4.554 4.340 0.001 0.000 0.227 121 L C 0.268 177.189 176.870 0.085 0.000 1.099 121 L CA 0.281 55.168 54.840 0.078 0.000 0.872 121 L CB 0.842 42.861 42.059 -0.067 0.000 1.088 121 L HN 0.114 nan 8.230 nan 0.000 0.479 122 V N -1.159 118.831 119.914 0.126 0.000 3.012 122 V HA 0.347 4.468 4.120 0.001 0.000 0.307 122 V C -0.947 175.224 176.094 0.128 0.000 1.166 122 V CA -0.771 61.593 62.300 0.107 0.000 0.974 122 V CB 2.462 34.319 31.823 0.057 0.000 1.040 122 V HN 0.067 nan 8.190 nan 0.000 0.428 123 H N 6.602 125.700 119.070 0.047 0.000 2.764 123 H HA 0.303 4.859 4.556 0.001 0.000 0.341 123 H C -1.925 173.410 175.328 0.013 0.000 1.072 123 H CA -0.911 55.154 56.048 0.028 0.000 1.444 123 H CB 2.201 31.980 29.762 0.028 0.000 1.458 123 H HN 0.469 nan 8.280 nan 0.000 0.572 124 P HA -0.174 nan 4.420 nan 0.000 0.217 124 P C 0.933 178.315 177.300 0.137 0.000 1.148 124 P CA 1.490 64.597 63.100 0.011 0.000 0.834 124 P CB 0.257 31.905 31.700 -0.088 0.000 0.783 125 E N -0.964 119.443 120.200 0.346 0.000 2.268 125 E HA -0.143 4.207 4.350 0.001 0.000 0.195 125 E C 1.084 177.733 176.600 0.082 0.000 0.995 125 E CA 0.686 57.171 56.400 0.143 0.000 0.836 125 E CB -0.368 29.352 29.700 0.033 0.000 0.763 125 E HN 0.320 nan 8.360 nan 0.000 0.491 126 D N 0.058 120.525 120.400 0.110 0.000 2.355 126 D HA -0.073 4.567 4.640 0.001 0.000 0.218 126 D C 1.391 177.726 176.300 0.059 0.000 1.004 126 D CA 0.520 54.557 54.000 0.061 0.000 0.880 126 D CB 0.634 41.471 40.800 0.061 0.000 0.911 126 D HN 0.149 nan 8.370 nan 0.000 0.528 127 V N -3.856 116.107 119.914 0.082 0.000 3.271 127 V HA 0.569 4.690 4.120 0.001 0.000 0.327 127 V C 1.296 177.515 176.094 0.208 0.000 1.389 127 V CA 0.287 62.655 62.300 0.114 0.000 1.156 127 V CB 0.209 32.088 31.823 0.093 0.000 1.103 127 V HN 0.126 nan 8.190 nan 0.000 0.453 128 G N 0.738 109.608 108.800 0.117 0.000 2.175 128 G HA2 -0.214 3.747 3.960 0.001 0.000 0.244 128 G HA3 -0.214 3.747 3.960 0.001 0.000 0.244 128 G C -0.059 174.843 174.900 0.004 0.000 0.982 128 G CA 0.226 45.368 45.100 0.070 0.000 0.641 128 G HN 0.584 nan 8.290 nan 0.000 0.527 129 L N 0.459 121.688 121.223 0.010 0.000 2.395 129 L HA 0.450 4.790 4.340 0.001 0.000 0.269 129 L C 0.926 177.764 176.870 -0.054 0.000 1.133 129 L CA -0.464 54.357 54.840 -0.032 0.000 0.812 129 L CB 0.707 42.749 42.059 -0.028 0.000 1.125 129 L HN 0.029 nan 8.230 nan 0.000 0.452 130 K N 1.687 122.037 120.400 -0.083 0.000 2.118 130 K HA 0.543 4.864 4.320 0.001 0.000 0.264 130 K C -0.562 175.926 176.600 -0.187 0.000 1.000 130 K CA -0.538 55.681 56.287 -0.112 0.000 0.929 130 K CB 1.875 34.317 32.500 -0.097 0.000 1.021 130 K HN 0.471 nan 8.250 nan 0.000 0.463 131 V N -1.978 117.766 119.914 -0.283 0.000 2.914 131 V HA 0.790 4.911 4.120 0.001 0.000 0.314 131 V C -0.500 175.319 176.094 -0.459 0.000 1.084 131 V CA -0.489 61.468 62.300 -0.572 0.000 0.963 131 V CB 1.929 33.059 31.823 -1.154 0.000 1.025 131 V HN 0.860 nan 8.190 nan 0.000 0.432 132 T N 0.669 114.959 114.554 -0.441 0.000 2.802 132 T HA 0.488 4.838 4.350 0.001 0.000 0.311 132 T C 0.523 175.237 174.700 0.024 0.000 1.405 132 T CA 0.286 62.283 62.100 -0.172 0.000 1.016 132 T CB 1.794 70.611 68.868 -0.086 0.000 1.352 132 T HN 1.651 nan 8.240 nan 0.000 0.498 133 S N 0.646 116.407 115.700 0.101 0.000 2.540 133 S HA 0.235 4.705 4.470 0.001 0.000 0.218 133 S C 0.170 174.834 174.600 0.106 0.000 0.977 133 S CA -0.108 58.195 58.200 0.172 0.000 0.918 133 S CB 0.072 63.369 63.200 0.161 0.000 0.806 133 S HN 0.635 nan 8.310 nan 0.000 0.496 134 D N 2.093 122.531 120.400 0.063 0.000 2.428 134 D HA 0.270 4.911 4.640 0.001 0.000 0.221 134 D C 0.068 176.386 176.300 0.030 0.000 1.123 134 D CA -0.370 53.661 54.000 0.052 0.000 0.869 134 D CB 0.894 41.716 40.800 0.037 0.000 1.032 134 D HN -0.091 nan 8.370 nan 0.000 0.506 135 D N 2.923 123.347 120.400 0.039 0.000 2.182 135 D HA -0.149 4.491 4.640 0.001 0.000 0.201 135 D C 1.713 177.980 176.300 -0.054 0.000 0.986 135 D CA 0.923 54.891 54.000 -0.054 0.000 0.847 135 D CB 0.271 41.047 40.800 -0.040 0.000 0.942 135 D HN 0.494 nan 8.370 nan 0.000 0.467 136 R N 0.418 120.955 120.500 0.061 0.000 2.073 136 R HA -0.043 4.297 4.340 0.001 0.000 0.229 136 R C 2.241 178.560 176.300 0.033 0.000 1.120 136 R CA 0.860 57.011 56.100 0.085 0.000 0.967 136 R CB -0.170 30.196 30.300 0.110 0.000 0.862 136 R HN 0.267 nan 8.270 nan 0.000 0.436 137 E N 1.074 121.285 120.200 0.018 0.000 2.070 137 E HA -0.248 4.103 4.350 0.001 0.000 0.197 137 E C 1.902 178.489 176.600 -0.021 0.000 1.004 137 E CA 1.473 57.873 56.400 -0.000 0.000 0.805 137 E CB -0.058 29.639 29.700 -0.005 0.000 0.744 137 E HN 0.360 nan 8.360 nan 0.000 0.451 138 A N 0.882 123.677 122.820 -0.042 0.000 1.877 138 A HA -0.158 4.162 4.320 0.001 0.000 0.216 138 A C 2.450 179.994 177.584 -0.066 0.000 1.186 138 A CA 1.990 53.988 52.037 -0.065 0.000 0.620 138 A CB -0.919 18.028 19.000 -0.089 0.000 0.822 138 A HN 0.373 nan 8.150 nan 0.000 0.443 139 V N -1.500 118.369 119.914 -0.075 0.000 2.871 139 V HA 0.021 4.142 4.120 0.001 0.000 0.256 139 V C 0.901 176.996 176.094 0.002 0.000 1.082 139 V CA 1.097 63.371 62.300 -0.043 0.000 1.105 139 V CB -1.117 30.688 31.823 -0.030 0.000 0.713 139 V HN 0.556 nan 8.190 nan 0.000 0.473 140 E N 1.326 121.531 120.200 0.007 0.000 2.493 140 E HA 0.303 4.653 4.350 0.001 0.000 0.255 140 E C 1.367 177.968 176.600 0.001 0.000 0.999 140 E CA 0.795 57.204 56.400 0.014 0.000 0.934 140 E CB -0.138 29.570 29.700 0.012 0.000 0.940 140 E HN 0.770 nan 8.360 nan 0.000 0.473 141 G N 2.796 111.599 108.800 0.005 0.000 2.168 141 G HA2 -0.351 3.609 3.960 0.001 0.000 0.263 141 G HA3 -0.351 3.609 3.960 0.001 0.000 0.263 141 G C 0.264 175.157 174.900 -0.011 0.000 0.977 141 G CA 0.194 45.292 45.100 -0.003 0.000 0.659 141 G HN 0.840 nan 8.290 nan 0.000 0.533 142 A N 0.104 122.917 122.820 -0.012 0.000 2.409 142 A HA 0.554 4.875 4.320 0.001 0.000 0.267 142 A C 1.163 178.736 177.584 -0.019 0.000 1.127 142 A CA 0.602 52.626 52.037 -0.021 0.000 0.795 142 A CB 0.340 19.325 19.000 -0.026 0.000 1.061 142 A HN 0.268 nan 8.150 nan 0.000 0.502 143 D N 1.465 121.848 120.400 -0.027 0.000 2.194 143 D HA 0.061 4.702 4.640 0.001 0.000 0.204 143 D C 0.236 176.518 176.300 -0.031 0.000 0.964 143 D CA 1.414 55.398 54.000 -0.026 0.000 0.846 143 D CB 0.227 41.008 40.800 -0.030 0.000 0.962 143 D HN 0.581 nan 8.370 nan 0.000 0.490 144 I N 1.038 121.581 120.570 -0.045 0.000 2.533 144 I HA 0.207 4.377 4.170 0.001 0.000 0.290 144 I C -0.835 175.254 176.117 -0.046 0.000 1.056 144 I CA -0.798 60.470 61.300 -0.055 0.000 1.057 144 I CB 3.099 41.038 38.000 -0.101 0.000 1.240 144 I HN -0.394 nan 8.210 nan 0.000 0.423 145 V N 6.900 126.806 119.914 -0.013 0.000 2.350 145 V HA 0.430 4.551 4.120 0.001 0.000 0.285 145 V C -0.005 176.128 176.094 0.066 0.000 1.014 145 V CA -0.372 61.941 62.300 0.020 0.000 0.831 145 V CB 1.601 33.459 31.823 0.059 0.000 1.000 145 V HN 0.475 nan 8.190 nan 0.000 0.433 146 I N 5.078 125.676 120.570 0.047 0.000 2.304 146 I HA 0.376 4.546 4.170 0.001 0.000 0.291 146 I C 0.702 176.953 176.117 0.224 0.000 1.018 146 I CA -0.077 61.286 61.300 0.106 0.000 1.260 146 I CB 1.793 39.803 38.000 0.016 0.000 1.390 146 I HN 0.679 nan 8.210 nan 0.000 0.475 147 T N 2.848 117.579 114.554 0.296 0.000 2.902 147 T HA 0.332 4.683 4.350 0.001 0.000 0.283 147 T C -0.593 174.339 174.700 0.387 0.000 1.009 147 T CA -0.592 61.711 62.100 0.339 0.000 1.051 147 T CB 1.867 70.996 68.868 0.435 0.000 0.999 147 T HN 0.698 nan 8.240 nan 0.000 0.474 148 W N 5.124 126.506 121.300 0.138 0.000 1.713 148 W HA 0.416 5.076 4.660 -0.000 0.000 0.303 148 W C -2.130 174.445 176.519 0.092 0.000 0.915 148 W CA -0.878 56.527 57.345 0.100 0.000 1.751 148 W CB 0.398 29.912 29.460 0.089 0.000 1.955 148 W HN 0.625 nan 8.180 nan 0.000 0.405 149 L N 3.331 124.585 121.223 0.052 0.000 2.334 149 L HA 0.570 4.911 4.340 0.001 0.000 0.270 149 L C -1.788 175.066 176.870 -0.026 0.000 1.018 149 L CA -2.133 52.755 54.840 0.079 0.000 0.811 149 L CB 1.296 43.451 42.059 0.161 0.000 1.271 149 L HN -0.061 nan 8.230 nan 0.000 0.443 150 P HA 0.034 nan 4.420 nan 0.000 0.269 150 P C -1.156 176.120 177.300 -0.040 0.000 1.209 150 P CA -0.329 62.758 63.100 -0.022 0.000 0.776 150 P CB 0.301 32.007 31.700 0.011 0.000 0.876 151 K N 1.417 121.779 120.400 -0.063 0.000 2.168 151 K HA 0.604 4.925 4.320 0.001 0.000 0.258 151 K C 0.438 177.017 176.600 -0.035 0.000 1.010 151 K CA -0.213 56.038 56.287 -0.059 0.000 0.929 151 K CB 0.169 32.626 32.500 -0.072 0.000 0.998 151 K HN 0.698 nan 8.250 nan 0.000 0.479 152 G N 1.169 109.950 108.800 -0.032 0.000 2.306 152 G HA2 -0.202 3.759 3.960 0.001 0.000 0.262 152 G HA3 -0.202 3.759 3.960 0.001 0.000 0.262 152 G C -1.112 173.775 174.900 -0.022 0.000 1.263 152 G CA -0.243 44.843 45.100 -0.024 0.000 1.088 152 G HN 0.761 nan 8.290 nan 0.000 0.489 153 N N -0.166 118.523 118.700 -0.018 0.000 2.389 153 N HA 0.398 5.138 4.740 0.001 0.000 0.260 153 N C 0.855 176.354 175.510 -0.018 0.000 1.191 153 N CA -0.103 52.935 53.050 -0.021 0.000 0.885 153 N CB 1.231 39.704 38.487 -0.023 0.000 1.162 153 N HN 0.415 nan 8.380 nan 0.000 0.512 154 K N 0.533 120.928 120.400 -0.008 0.000 2.167 154 K HA 0.057 4.377 4.320 0.001 0.000 0.203 154 K C 1.752 178.355 176.600 0.004 0.000 1.052 154 K CA 0.883 57.171 56.287 0.002 0.000 0.956 154 K CB 0.094 32.603 32.500 0.015 0.000 0.735 154 K HN 0.305 nan 8.250 nan 0.000 0.451 155 Q N 0.060 119.866 119.800 0.010 0.000 2.096 155 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 155 Q C -0.853 175.116 176.000 -0.053 0.000 0.982 155 Q CA 1.562 57.380 55.803 0.023 0.000 0.850 155 Q CB -1.007 27.777 28.738 0.077 0.000 0.901 155 Q HN 0.236 nan 8.270 nan 0.000 0.422 156 P HA -0.155 nan 4.420 nan 0.000 0.215 156 P C 0.504 177.709 177.300 -0.159 0.000 1.153 156 P CA 1.334 64.338 63.100 -0.160 0.000 0.853 156 P CB -0.028 31.596 31.700 -0.127 0.000 0.788 157 D N -1.039 119.304 120.400 -0.095 0.000 2.183 157 D HA -0.064 4.576 4.640 0.001 0.000 0.203 157 D C 1.995 178.256 176.300 -0.065 0.000 0.969 157 D CA 0.878 54.833 54.000 -0.075 0.000 0.842 157 D CB -0.469 40.307 40.800 -0.039 0.000 0.957 157 D HN 0.210 nan 8.370 nan 0.000 0.484 158 I N 0.642 121.193 120.570 -0.032 0.000 2.163 158 I HA -0.214 3.956 4.170 0.001 0.000 0.240 158 I C 2.369 178.431 176.117 -0.091 0.000 1.081 158 I CA 0.810 62.133 61.300 0.038 0.000 1.353 158 I CB -0.106 37.977 38.000 0.138 0.000 1.054 158 I HN -0.087 nan 8.210 nan 0.000 0.407 159 I N 1.182 121.579 120.570 -0.289 0.000 2.315 159 I HA -0.283 3.887 4.170 0.001 0.000 0.248 159 I C 2.561 178.168 176.117 -0.850 0.000 1.117 159 I CA 1.281 62.067 61.300 -0.856 0.000 1.404 159 I CB -0.399 37.177 38.000 -0.707 0.000 1.071 159 I HN 0.276 nan 8.210 nan 0.000 0.419 160 K N 1.541 121.665 120.400 -0.459 0.000 2.281 160 K HA -0.189 4.131 4.320 0.001 0.000 0.203 160 K C 1.750 178.209 176.600 -0.236 0.000 1.046 160 K CA 1.431 57.526 56.287 -0.319 0.000 0.938 160 K CB -0.251 32.127 32.500 -0.204 0.000 0.737 160 K HN 0.240 nan 8.250 nan 0.000 0.458 161 K N 0.126 120.406 120.400 -0.201 0.000 2.366 161 K HA -0.013 4.308 4.320 0.001 0.000 0.198 161 K C 1.075 177.709 176.600 0.056 0.000 1.044 161 K CA 0.960 57.223 56.287 -0.039 0.000 0.973 161 K CB 0.077 32.602 32.500 0.042 0.000 0.767 161 K HN 0.435 nan 8.250 nan 0.000 0.475 162 F N -3.421 116.552 119.950 0.038 0.000 2.817 162 F HA 0.492 5.019 4.527 0.001 0.000 0.333 162 F C 1.483 177.332 175.800 0.082 0.000 1.085 162 F CA -0.525 57.512 58.000 0.061 0.000 1.170 162 F CB -0.248 38.800 39.000 0.080 0.000 1.066 162 F HN -0.205 nan 8.300 nan 0.000 0.564 163 A N 1.890 124.603 122.820 -0.179 0.000 1.940 163 A HA -0.218 4.102 4.320 0.001 0.000 0.219 163 A C 2.021 179.684 177.584 0.132 0.000 1.176 163 A CA 2.044 54.091 52.037 0.016 0.000 0.631 163 A CB -1.138 17.780 19.000 -0.136 0.000 0.814 163 A HN 0.620 nan 8.150 nan 0.000 0.446 164 D N -0.049 120.396 120.400 0.075 0.000 2.310 164 D HA 0.053 4.693 4.640 0.001 0.000 0.212 164 D C 1.475 177.832 176.300 0.095 0.000 0.965 164 D CA 1.117 55.160 54.000 0.072 0.000 0.879 164 D CB -0.166 40.658 40.800 0.041 0.000 0.921 164 D HN 0.403 nan 8.370 nan 0.000 0.510 165 A N 0.494 123.398 122.820 0.140 0.000 2.195 165 A HA 0.226 4.546 4.320 0.001 0.000 0.210 165 A C 1.350 179.008 177.584 0.123 0.000 1.165 165 A CA -0.386 51.726 52.037 0.125 0.000 0.806 165 A CB -0.219 18.864 19.000 0.138 0.000 0.847 165 A HN 0.180 nan 8.150 nan 0.000 0.482 166 I N 1.767 122.433 120.570 0.161 0.000 2.556 166 I HA 0.123 4.293 4.170 0.001 0.000 0.284 166 I C -2.178 173.981 176.117 0.070 0.000 1.114 166 I CA -1.750 59.625 61.300 0.125 0.000 1.418 166 I CB 0.689 38.787 38.000 0.163 0.000 1.394 166 I HN 0.053 nan 8.210 nan 0.000 0.552 167 P HA -0.028 nan 4.420 nan 0.000 0.267 167 P C -0.295 177.017 177.300 0.019 0.000 1.200 167 P CA -0.224 62.891 63.100 0.026 0.000 0.772 167 P CB 0.417 32.125 31.700 0.014 0.000 0.855 168 E N 1.470 121.680 120.200 0.017 0.000 2.529 168 E HA 0.081 4.431 4.350 0.001 0.000 0.259 168 E C 1.144 177.747 176.600 0.005 0.000 0.966 168 E CA 0.936 57.344 56.400 0.013 0.000 0.937 168 E CB -0.391 29.316 29.700 0.013 0.000 0.923 168 E HN 0.768 nan 8.360 nan 0.000 0.468 169 G N 2.720 111.520 108.800 0.000 0.000 2.175 169 G HA2 -0.367 3.593 3.960 0.001 0.000 0.265 169 G HA3 -0.367 3.593 3.960 0.001 0.000 0.265 169 G C 0.411 175.306 174.900 -0.009 0.000 0.979 169 G CA 0.314 45.413 45.100 -0.003 0.000 0.663 169 G HN 0.865 nan 8.290 nan 0.000 0.533 170 A N -0.576 122.236 122.820 -0.014 0.000 2.536 170 A HA 0.525 4.845 4.320 0.001 0.000 0.234 170 A C 0.743 178.311 177.584 -0.027 0.000 1.076 170 A CA 0.506 52.533 52.037 -0.018 0.000 0.769 170 A CB 0.236 19.228 19.000 -0.014 0.000 1.020 170 A HN 0.865 nan 8.150 nan 0.000 0.508 171 I N 1.347 121.907 120.570 -0.017 0.000 2.371 171 I HA 0.300 4.471 4.170 0.001 0.000 0.290 171 I C -0.583 175.532 176.117 -0.002 0.000 1.028 171 I CA -0.152 61.146 61.300 -0.003 0.000 1.345 171 I CB 1.161 39.164 38.000 0.004 0.000 1.407 171 I HN 0.249 nan 8.210 nan 0.000 0.501 172 V N 4.916 124.834 119.914 0.007 0.000 2.540 172 V HA 0.532 4.652 4.120 0.001 0.000 0.302 172 V C 0.100 176.358 176.094 0.274 0.000 1.035 172 V CA -0.523 61.819 62.300 0.069 0.000 0.873 172 V CB 1.958 33.673 31.823 -0.179 0.000 0.992 172 V HN 0.857 nan 8.190 nan 0.000 0.428 173 T N 0.831 115.570 114.554 0.308 0.000 2.924 173 T HA 0.836 5.186 4.350 0.001 0.000 0.291 173 T C -0.725 173.998 174.700 0.038 0.000 1.045 173 T CA -0.671 61.555 62.100 0.210 0.000 1.015 173 T CB 2.002 70.945 68.868 0.126 0.000 1.103 173 T HN 0.994 nan 8.240 nan 0.000 0.496 174 H N 0.182 119.068 119.070 -0.306 0.000 2.797 174 H HA 0.916 5.473 4.556 0.001 0.000 0.362 174 H C -0.088 175.155 175.328 -0.141 0.000 1.183 174 H CA -0.847 54.883 56.048 -0.529 0.000 1.197 174 H CB 1.232 30.238 29.762 -1.261 0.000 1.835 174 H HN 0.929 nan 8.280 nan 0.000 0.567 175 A N 0.634 123.408 122.820 -0.077 0.000 3.791 175 A HA 0.695 5.015 4.320 0.001 0.000 0.159 175 A C 1.530 178.922 177.584 -0.319 0.000 1.359 175 A CA -0.401 51.511 52.037 -0.210 0.000 0.899 175 A CB -0.441 18.366 19.000 -0.323 0.000 1.642 175 A HN 1.064 nan 8.150 nan 0.000 0.612 176 A N -0.928 121.467 122.820 -0.708 0.000 2.168 176 A HA 0.085 4.406 4.320 0.001 0.000 0.215 176 A C 1.743 179.178 177.584 -0.248 0.000 1.152 176 A CA 2.134 53.813 52.037 -0.596 0.000 0.716 176 A CB -1.270 17.373 19.000 -0.595 0.000 0.794 176 A HN 1.196 nan 8.150 nan 0.000 0.465 177 T N -2.619 111.775 114.554 -0.266 0.000 3.148 177 T HA 0.459 4.809 4.350 0.001 0.000 0.253 177 T C 0.280 174.903 174.700 -0.129 0.000 1.134 177 T CA 0.382 62.370 62.100 -0.186 0.000 1.051 177 T CB -0.390 68.353 68.868 -0.208 0.000 0.959 177 T HN 0.398 nan 8.240 nan 0.000 0.525 178 I N 0.700 121.185 120.570 -0.142 0.000 2.787 178 I HA 0.444 4.614 4.170 0.001 0.000 0.294 178 I C -2.992 172.954 176.117 -0.284 0.000 1.365 178 I CA -2.873 58.322 61.300 -0.175 0.000 1.029 178 I CB 2.573 40.478 38.000 -0.159 0.000 1.313 178 I HN -0.174 nan 8.210 nan 0.000 0.431 179 P HA 0.291 nan 4.420 nan 0.000 0.274 179 P C 0.250 177.355 177.300 -0.325 0.000 1.231 179 P CA -0.248 62.750 63.100 -0.170 0.000 0.790 179 P CB 0.740 32.401 31.700 -0.065 0.000 0.951 180 T N 0.036 114.476 114.554 -0.191 0.000 2.665 180 T HA -0.163 4.187 4.350 0.001 0.000 0.268 180 T C 1.583 176.123 174.700 -0.267 0.000 1.035 180 T CA 2.238 64.284 62.100 -0.091 0.000 1.151 180 T CB -1.141 67.853 68.868 0.211 0.000 0.862 180 T HN 0.470 nan 8.240 nan 0.000 0.438 181 T N 1.855 116.253 114.554 -0.261 0.000 2.720 181 T HA -0.103 4.248 4.350 0.001 0.000 0.268 181 T C 2.019 176.602 174.700 -0.195 0.000 1.037 181 T CA 1.191 63.093 62.100 -0.329 0.000 1.144 181 T CB -0.187 68.658 68.868 -0.039 0.000 0.864 181 T HN 0.413 nan 8.240 nan 0.000 0.444 182 K N -0.043 120.295 120.400 -0.105 0.000 2.002 182 K HA -0.039 4.282 4.320 0.001 0.000 0.209 182 K C 2.045 178.634 176.600 -0.018 0.000 1.048 182 K CA 1.219 57.472 56.287 -0.056 0.000 0.930 182 K CB -0.403 32.069 32.500 -0.047 0.000 0.714 182 K HN 0.224 nan 8.250 nan 0.000 0.438 183 F N 1.734 121.578 119.950 -0.177 0.000 2.065 183 F HA -0.299 4.229 4.527 0.002 0.000 0.298 183 F C 2.186 178.030 175.800 0.073 0.000 1.112 183 F CA 1.719 59.678 58.000 -0.068 0.000 1.212 183 F CB -0.557 38.373 39.000 -0.117 0.000 0.975 183 F HN 0.032 nan 8.300 nan 0.000 0.476 184 A N -0.387 122.443 122.820 0.017 0.000 1.940 184 A HA -0.260 4.060 4.320 0.001 0.000 0.219 184 A C 2.141 179.730 177.584 0.008 0.000 1.176 184 A CA 2.018 54.043 52.037 -0.020 0.000 0.631 184 A CB -0.785 18.041 19.000 -0.290 0.000 0.814 184 A HN 0.378 nan 8.150 nan 0.000 0.446 185 K N 0.268 120.640 120.400 -0.047 0.000 2.097 185 K HA -0.001 4.320 4.320 0.001 0.000 0.205 185 K C 1.558 178.104 176.600 -0.090 0.000 1.050 185 K CA 1.377 57.643 56.287 -0.035 0.000 0.938 185 K CB -0.566 31.913 32.500 -0.034 0.000 0.718 185 K HN 0.527 nan 8.250 nan 0.000 0.442 186 I N -0.136 120.323 120.570 -0.185 0.000 2.151 186 I HA -0.290 3.880 4.170 0.001 0.000 0.243 186 I C 1.714 177.588 176.117 -0.406 0.000 1.080 186 I CA 1.442 62.533 61.300 -0.348 0.000 1.339 186 I CB -0.330 37.341 38.000 -0.548 0.000 1.039 186 I HN 0.063 nan 8.210 nan 0.000 0.409 187 F N 0.873 120.686 119.950 -0.228 0.000 2.186 187 F HA -0.163 4.364 4.527 0.000 0.000 0.299 187 F C 2.542 178.281 175.800 -0.102 0.000 1.090 187 F CA 1.364 59.254 58.000 -0.183 0.000 1.307 187 F CB -0.542 38.332 39.000 -0.211 0.000 1.019 187 F HN -0.062 nan 8.300 nan 0.000 0.489 188 K N 0.450 120.898 120.400 0.080 0.000 2.026 188 K HA -0.197 4.123 4.320 0.001 0.000 0.208 188 K C 1.527 178.130 176.600 0.005 0.000 1.048 188 K CA 1.928 58.245 56.287 0.049 0.000 0.929 188 K CB -0.219 32.313 32.500 0.053 0.000 0.713 188 K HN 0.064 nan 8.250 nan 0.000 0.439 189 D N 0.565 120.942 120.400 -0.037 0.000 2.263 189 D HA -0.117 4.524 4.640 0.001 0.000 0.208 189 D C 1.292 177.555 176.300 -0.061 0.000 0.971 189 D CA 0.895 54.863 54.000 -0.054 0.000 0.867 189 D CB 0.137 40.889 40.800 -0.081 0.000 0.929 189 D HN 0.283 nan 8.370 nan 0.000 0.492 190 L N -0.844 120.338 121.223 -0.069 0.000 2.700 190 L HA 0.248 4.589 4.340 0.001 0.000 0.234 190 L C 1.177 178.037 176.870 -0.016 0.000 1.156 190 L CA -0.020 54.780 54.840 -0.067 0.000 0.946 190 L CB 0.240 42.224 42.059 -0.125 0.000 1.216 190 L HN 0.009 nan 8.230 nan 0.000 0.493 191 G N 0.913 109.715 108.800 0.003 0.000 2.198 191 G HA2 -0.272 3.689 3.960 0.001 0.000 0.257 191 G HA3 -0.272 3.689 3.960 0.001 0.000 0.257 191 G C 0.391 175.314 174.900 0.039 0.000 1.042 191 G CA -0.141 44.970 45.100 0.018 0.000 0.791 191 G HN 0.233 nan 8.290 nan 0.000 0.502 192 R N -0.157 120.384 120.500 0.067 0.000 2.997 192 R HA 0.304 4.644 4.340 0.001 0.000 0.358 192 R C 0.855 177.202 176.300 0.078 0.000 1.191 192 R CA -0.258 55.895 56.100 0.089 0.000 1.113 192 R CB 0.261 30.657 30.300 0.161 0.000 1.433 192 R HN 0.519 nan 8.270 nan 0.000 0.584 193 E N 0.396 120.632 120.200 0.061 0.000 2.512 193 E HA -0.092 4.259 4.350 0.001 0.000 0.195 193 E C 0.973 177.598 176.600 0.041 0.000 1.083 193 E CA 0.571 57.006 56.400 0.059 0.000 0.873 193 E CB 0.120 29.853 29.700 0.054 0.000 0.897 193 E HN 0.361 nan 8.360 nan 0.000 0.514 194 D N 0.303 120.720 120.400 0.029 0.000 2.348 194 D HA -0.089 4.552 4.640 0.001 0.000 0.211 194 D C 0.445 176.746 176.300 0.002 0.000 0.998 194 D CA 0.063 54.074 54.000 0.018 0.000 0.873 194 D CB 0.231 41.040 40.800 0.016 0.000 0.925 194 D HN 0.208 nan 8.370 nan 0.000 0.524 195 L N 1.516 122.727 121.223 -0.020 0.000 2.397 195 L HA 0.134 4.474 4.340 0.001 0.000 0.271 195 L C 0.518 177.362 176.870 -0.045 0.000 1.148 195 L CA -0.429 54.367 54.840 -0.073 0.000 0.825 195 L CB 0.629 42.560 42.059 -0.212 0.000 1.117 195 L HN -0.152 nan 8.230 nan 0.000 0.456 196 N N 4.274 122.956 118.700 -0.030 0.000 2.482 196 N HA 0.211 4.952 4.740 0.001 0.000 0.242 196 N C -0.500 175.033 175.510 0.038 0.000 1.100 196 N CA -0.208 52.854 53.050 0.020 0.000 0.946 196 N CB 0.778 39.281 38.487 0.027 0.000 1.227 196 N HN 0.301 nan 8.380 nan 0.000 0.508 197 I N 1.207 121.831 120.570 0.090 0.000 2.365 197 I HA 0.290 4.460 4.170 0.001 0.000 0.291 197 I C 1.127 177.408 176.117 0.274 0.000 1.004 197 I CA 0.056 61.458 61.300 0.169 0.000 1.311 197 I CB 0.980 39.082 38.000 0.169 0.000 1.401 197 I HN 0.294 nan 8.210 nan 0.000 0.491 198 T N 3.953 118.685 114.554 0.297 0.000 2.637 198 T HA 0.566 4.917 4.350 0.001 0.000 0.303 198 T C -0.884 173.907 174.700 0.151 0.000 1.288 198 T CA -0.326 61.922 62.100 0.247 0.000 1.040 198 T CB 1.393 70.369 68.868 0.181 0.000 1.644 198 T HN 0.688 nan 8.240 nan 0.000 0.480 199 S N 0.346 116.058 115.700 0.020 0.000 2.607 199 S HA 0.710 5.180 4.470 0.001 0.000 0.303 199 S C -1.516 173.116 174.600 0.053 0.000 1.086 199 S CA -0.617 57.423 58.200 -0.266 0.000 0.995 199 S CB 1.624 64.625 63.200 -0.331 0.000 1.084 199 S HN 0.718 nan 8.310 nan 0.000 0.507 200 Y N 2.010 122.261 120.300 -0.082 0.000 2.584 200 Y HA 0.323 4.874 4.550 0.002 0.000 0.358 200 Y C -0.430 175.603 175.900 0.221 0.000 1.028 200 Y CA -0.556 57.566 58.100 0.036 0.000 1.148 200 Y CB 0.151 38.589 38.460 -0.037 0.000 1.126 200 Y HN 0.969 nan 8.280 nan 0.000 0.658 201 H N 5.327 124.453 119.070 0.092 0.000 2.488 201 H HA 0.357 4.914 4.556 0.001 0.000 0.322 201 H C -2.142 173.362 175.328 0.292 0.000 1.078 201 H CA -2.583 53.569 56.048 0.174 0.000 1.260 201 H CB 2.326 32.138 29.762 0.084 0.000 1.425 201 H HN 0.281 nan 8.280 nan 0.000 0.471 202 P HA 0.022 nan 4.420 nan 0.000 0.227 202 P C 0.730 178.336 177.300 0.509 0.000 1.161 202 P CA 1.328 64.746 63.100 0.529 0.000 0.788 202 P CB 0.337 32.309 31.700 0.452 0.000 0.822 203 G N -0.295 108.807 108.800 0.503 0.000 2.296 203 G HA2 -0.272 3.689 3.960 0.001 0.000 0.282 203 G HA3 -0.272 3.689 3.960 0.001 0.000 0.282 203 G C 0.164 175.125 174.900 0.102 0.000 1.014 203 G CA 0.293 45.456 45.100 0.106 0.000 0.812 203 G HN 0.773 nan 8.290 nan 0.000 0.508 204 C N -2.642 116.736 119.300 0.129 0.000 3.131 204 C HA 0.489 4.949 4.460 0.001 0.000 0.322 204 C C 0.012 175.027 174.990 0.042 0.000 1.368 204 C CA 0.079 59.124 59.018 0.045 0.000 1.191 204 C CB 0.498 28.268 27.740 0.050 0.000 1.447 204 C HN 1.699 nan 8.230 nan 0.000 0.425 205 V N 0.873 120.759 119.914 -0.046 0.000 2.498 205 V HA 0.514 4.634 4.120 0.001 0.000 0.279 205 V C -1.759 174.359 176.094 0.040 0.000 1.048 205 V CA -0.752 61.513 62.300 -0.058 0.000 0.967 205 V CB 0.848 32.472 31.823 -0.332 0.000 0.988 205 V HN 0.759 nan 8.190 nan 0.000 0.473 206 P HA -0.147 nan 4.420 nan 0.000 0.220 206 P C 1.441 178.781 177.300 0.067 0.000 1.148 206 P CA 1.461 64.608 63.100 0.078 0.000 0.803 206 P CB 0.118 31.747 31.700 -0.120 0.000 0.782 207 E N -0.484 119.737 120.200 0.035 0.000 2.338 207 E HA -0.156 4.194 4.350 0.001 0.000 0.197 207 E C 1.775 178.379 176.600 0.006 0.000 1.007 207 E CA 0.885 57.304 56.400 0.032 0.000 0.849 207 E CB -0.827 28.867 29.700 -0.010 0.000 0.774 207 E HN 0.314 nan 8.360 nan 0.000 0.506 208 M N 0.064 119.663 119.600 -0.002 0.000 2.556 208 M HA 0.114 4.595 4.480 0.001 0.000 0.264 208 M C 0.064 176.399 176.300 0.057 0.000 1.163 208 M CA 0.741 56.051 55.300 0.016 0.000 1.186 208 M CB 0.634 33.225 32.600 -0.015 0.000 1.321 208 M HN -0.219 nan 8.290 nan 0.000 0.485 209 K N 0.373 120.817 120.400 0.073 0.000 2.378 209 K HA 0.449 4.770 4.320 0.001 0.000 0.252 209 K C -0.708 175.957 176.600 0.108 0.000 0.931 209 K CA -0.639 55.704 56.287 0.093 0.000 0.794 209 K CB 1.936 34.502 32.500 0.109 0.000 1.181 209 K HN 0.199 nan 8.250 nan 0.000 0.425 210 G N 3.181 112.033 108.800 0.088 0.000 2.530 210 G HA2 0.230 4.190 3.960 0.001 0.000 0.313 210 G HA3 0.230 4.190 3.960 0.001 0.000 0.313 210 G C -0.568 174.362 174.900 0.051 0.000 0.971 210 G CA 0.039 45.181 45.100 0.069 0.000 1.237 210 G HN 0.612 nan 8.290 nan 0.000 0.446 211 Q N -0.276 119.563 119.800 0.065 0.000 2.578 211 Q HA 0.694 5.035 4.340 0.001 0.000 0.284 211 Q C -2.328 173.663 176.000 -0.014 0.000 0.960 211 Q CA -1.076 54.737 55.803 0.017 0.000 0.809 211 Q CB 2.350 31.196 28.738 0.180 0.000 1.462 211 Q HN 0.476 nan 8.270 nan 0.000 0.392 212 V N 1.108 120.887 119.914 -0.224 0.000 3.077 212 V HA 0.605 4.726 4.120 0.001 0.000 0.299 212 V C -2.229 173.641 176.094 -0.374 0.000 1.276 212 V CA -0.449 61.714 62.300 -0.228 0.000 0.993 212 V CB 2.474 33.951 31.823 -0.577 0.000 1.076 212 V HN 0.801 nan 8.190 nan 0.000 0.434 213 Y N 5.430 125.748 120.300 0.030 0.000 2.331 213 Y HA 0.702 5.252 4.550 -0.001 0.000 0.334 213 Y C 0.069 176.003 175.900 0.056 0.000 0.960 213 Y CA -0.600 57.548 58.100 0.080 0.000 1.130 213 Y CB 1.920 40.368 38.460 -0.019 0.000 1.164 213 Y HN 0.438 nan 8.280 nan 0.000 0.458 214 I N 3.404 124.078 120.570 0.173 0.000 2.410 214 I HA 0.562 4.732 4.170 0.001 0.000 0.286 214 I C -0.213 175.992 176.117 0.147 0.000 1.009 214 I CA -0.918 60.471 61.300 0.149 0.000 1.111 214 I CB 1.500 39.592 38.000 0.153 0.000 1.262 214 I HN 0.695 nan 8.210 nan 0.000 0.443 215 A N 6.140 129.053 122.820 0.154 0.000 2.409 215 A HA 0.438 4.759 4.320 0.001 0.000 0.262 215 A C -0.075 177.614 177.584 0.176 0.000 1.113 215 A CA -0.268 51.877 52.037 0.180 0.000 0.790 215 A CB 0.214 19.360 19.000 0.242 0.000 1.046 215 A HN 0.749 nan 8.150 nan 0.000 0.496 216 E N 0.476 120.760 120.200 0.140 0.000 2.248 216 E HA 0.567 4.917 4.350 0.001 0.000 0.272 216 E C 0.820 177.474 176.600 0.090 0.000 1.008 216 E CA 0.186 56.645 56.400 0.099 0.000 0.856 216 E CB 1.302 31.025 29.700 0.039 0.000 1.120 216 E HN 1.091 nan 8.360 nan 0.000 0.397 217 G N 1.126 109.927 108.800 0.002 0.000 2.336 217 G HA2 -0.234 3.727 3.960 0.001 0.000 0.194 217 G HA3 -0.234 3.727 3.960 0.001 0.000 0.194 217 G C 0.137 174.759 174.900 -0.465 0.000 0.999 217 G CA -0.428 44.531 45.100 -0.236 0.000 0.669 217 G HN 0.533 nan 8.290 nan 0.000 0.482 218 Y N 1.105 121.452 120.300 0.078 0.000 2.588 218 Y HA 0.729 5.280 4.550 0.000 0.000 0.247 218 Y C 1.021 176.962 175.900 0.068 0.000 1.157 218 Y CA 0.203 58.353 58.100 0.083 0.000 1.215 218 Y CB 1.117 39.652 38.460 0.124 0.000 1.245 218 Y HN 0.642 nan 8.280 nan 0.000 0.534 219 A N 0.007 122.912 122.820 0.141 0.000 2.556 219 A HA 0.648 4.969 4.320 0.001 0.000 0.294 219 A C -0.169 177.446 177.584 0.052 0.000 1.091 219 A CA -0.597 51.500 52.037 0.099 0.000 0.704 219 A CB 0.634 19.703 19.000 0.115 0.000 1.300 219 A HN 0.106 nan 8.150 nan 0.000 0.406 220 S N -0.030 115.693 115.700 0.038 0.000 2.584 220 S HA 0.137 4.608 4.470 0.001 0.000 0.270 220 S C 0.835 175.447 174.600 0.021 0.000 1.346 220 S CA 0.666 58.879 58.200 0.021 0.000 1.018 220 S CB 0.849 64.060 63.200 0.018 0.000 0.899 220 S HN 0.850 nan 8.310 nan 0.000 0.542 221 E N 0.817 121.022 120.200 0.009 0.000 2.118 221 E HA -0.218 4.133 4.350 0.001 0.000 0.195 221 E C 1.521 178.128 176.600 0.013 0.000 0.992 221 E CA 1.612 58.015 56.400 0.004 0.000 0.804 221 E CB -0.121 29.576 29.700 -0.004 0.000 0.741 221 E HN 0.810 nan 8.360 nan 0.000 0.458 222 E N 0.354 120.563 120.200 0.015 0.000 2.051 222 E HA -0.176 4.174 4.350 0.001 0.000 0.192 222 E C 1.848 178.466 176.600 0.029 0.000 0.991 222 E CA 1.350 57.762 56.400 0.020 0.000 0.799 222 E CB -0.382 29.328 29.700 0.015 0.000 0.748 222 E HN 0.371 nan 8.360 nan 0.000 0.449 223 A N 0.490 123.328 122.820 0.031 0.000 1.883 223 A HA -0.178 4.143 4.320 0.001 0.000 0.217 223 A C 2.518 180.136 177.584 0.056 0.000 1.186 223 A CA 1.634 53.694 52.037 0.039 0.000 0.624 223 A CB -0.865 18.159 19.000 0.040 0.000 0.822 223 A HN 0.155 nan 8.150 nan 0.000 0.444 224 V N 0.521 120.469 119.914 0.057 0.000 2.343 224 V HA -0.261 3.860 4.120 0.001 0.000 0.247 224 V C 2.284 178.429 176.094 0.086 0.000 1.051 224 V CA 2.364 64.706 62.300 0.070 0.000 1.036 224 V CB -1.060 30.791 31.823 0.047 0.000 0.654 224 V HN 0.606 nan 8.190 nan 0.000 0.451 225 N N -0.134 118.605 118.700 0.065 0.000 2.244 225 N HA -0.149 4.591 4.740 0.001 0.000 0.183 225 N C 1.776 177.370 175.510 0.140 0.000 1.016 225 N CA 1.138 54.252 53.050 0.106 0.000 0.866 225 N CB -0.219 38.306 38.487 0.062 0.000 0.980 225 N HN 0.528 nan 8.380 nan 0.000 0.430 226 K N 0.228 120.680 120.400 0.087 0.000 2.026 226 K HA -0.096 4.225 4.320 0.001 0.000 0.208 226 K C 1.810 178.452 176.600 0.069 0.000 1.048 226 K CA 0.921 57.245 56.287 0.062 0.000 0.929 226 K CB -0.228 32.292 32.500 0.034 0.000 0.713 226 K HN 0.075 nan 8.250 nan 0.000 0.439 227 L N 0.638 121.916 121.223 0.091 0.000 2.093 227 L HA -0.131 4.210 4.340 0.001 0.000 0.208 227 L C 2.186 179.150 176.870 0.157 0.000 1.085 227 L CA 1.562 56.466 54.840 0.108 0.000 0.755 227 L CB -0.715 41.420 42.059 0.127 0.000 0.904 227 L HN 0.317 nan 8.230 nan 0.000 0.435 228 Y N 0.381 120.698 120.300 0.029 0.000 2.145 228 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 228 Y C 2.410 178.295 175.900 -0.025 0.000 1.145 228 Y CA 2.037 60.133 58.100 -0.007 0.000 1.148 228 Y CB -0.146 38.304 38.460 -0.017 0.000 0.981 228 Y HN 0.250 nan 8.280 nan 0.000 0.507 229 E N 0.476 120.652 120.200 -0.040 0.000 2.110 229 E HA -0.205 4.146 4.350 0.001 0.000 0.193 229 E C 2.395 178.917 176.600 -0.130 0.000 0.988 229 E CA 1.651 57.964 56.400 -0.146 0.000 0.804 229 E CB -0.456 29.231 29.700 -0.022 0.000 0.745 229 E HN 0.619 nan 8.360 nan 0.000 0.458 230 I N 0.629 121.167 120.570 -0.053 0.000 2.202 230 I HA -0.174 3.996 4.170 0.001 0.000 0.242 230 I C 2.490 178.591 176.117 -0.027 0.000 1.091 230 I CA 1.287 62.566 61.300 -0.036 0.000 1.368 230 I CB -0.518 37.470 38.000 -0.020 0.000 1.058 230 I HN 0.116 nan 8.210 nan 0.000 0.410 231 G N 0.676 109.479 108.800 0.005 0.000 2.422 231 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 231 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 231 G C 1.731 176.524 174.900 -0.178 0.000 1.146 231 G CA 0.516 45.605 45.100 -0.018 0.000 0.769 231 G HN 0.292 nan 8.290 nan 0.000 0.547 232 K N -0.143 120.075 120.400 -0.302 0.000 2.063 232 K HA -0.017 4.303 4.320 0.001 0.000 0.208 232 K C 2.451 178.936 176.600 -0.192 0.000 1.048 232 K CA 1.099 57.188 56.287 -0.330 0.000 0.928 232 K CB -0.247 31.984 32.500 -0.449 0.000 0.713 232 K HN 0.355 nan 8.250 nan 0.000 0.442 233 I N 0.661 121.146 120.570 -0.142 0.000 2.163 233 I HA -0.244 3.926 4.170 0.001 0.000 0.240 233 I C 2.543 178.631 176.117 -0.049 0.000 1.081 233 I CA 1.159 62.409 61.300 -0.084 0.000 1.353 233 I CB -0.370 37.591 38.000 -0.064 0.000 1.054 233 I HN 0.124 nan 8.210 nan 0.000 0.407 234 A N 0.538 123.339 122.820 -0.031 0.000 1.898 234 A HA -0.098 4.222 4.320 0.001 0.000 0.216 234 A C 2.332 179.926 177.584 0.016 0.000 1.181 234 A CA 1.286 53.330 52.037 0.012 0.000 0.620 234 A CB -0.266 18.764 19.000 0.049 0.000 0.819 234 A HN 0.284 nan 8.150 nan 0.000 0.442 235 R N -2.272 118.210 120.500 -0.030 0.000 2.282 235 R HA 0.206 4.546 4.340 0.001 0.000 0.195 235 R C 1.500 177.768 176.300 -0.053 0.000 0.909 235 R CA 0.908 56.987 56.100 -0.035 0.000 1.039 235 R CB 0.252 30.482 30.300 -0.117 0.000 1.015 235 R HN 0.717 nan 8.270 nan 0.000 0.513 236 G N 1.453 110.201 108.800 -0.087 0.000 2.336 236 G HA2 -0.307 3.654 3.960 0.001 0.000 0.233 236 G HA3 -0.307 3.654 3.960 0.001 0.000 0.233 236 G C 0.268 175.077 174.900 -0.151 0.000 1.053 236 G CA 0.416 45.462 45.100 -0.090 0.000 0.625 236 G HN 0.298 nan 8.290 nan 0.000 0.511 237 K N 0.079 120.355 120.400 -0.207 0.000 2.525 237 K HA 0.722 5.042 4.320 0.001 0.000 0.254 237 K C -0.974 175.328 176.600 -0.497 0.000 0.934 237 K CA 0.069 56.149 56.287 -0.344 0.000 0.802 237 K CB 1.936 34.291 32.500 -0.240 0.000 1.295 237 K HN 1.087 nan 8.250 nan 0.000 0.433 238 A N 3.133 125.520 122.820 -0.723 0.000 2.515 238 A HA 0.815 5.135 4.320 0.001 0.000 0.298 238 A C -1.822 175.345 177.584 -0.696 0.000 1.059 238 A CA -0.617 51.056 52.037 -0.607 0.000 0.698 238 A CB 0.735 19.485 19.000 -0.417 0.000 1.289 238 A HN 0.518 nan 8.150 nan 0.000 0.404 239 F N 1.082 120.962 119.950 -0.116 0.000 2.547 239 F HA 0.512 5.040 4.527 0.002 0.000 0.316 239 F C 0.226 176.028 175.800 0.004 0.000 1.121 239 F CA -0.437 57.534 58.000 -0.047 0.000 0.911 239 F CB 2.656 41.538 39.000 -0.197 0.000 1.179 239 F HN 0.475 nan 8.300 nan 0.000 0.443 240 K N 4.928 125.408 120.400 0.134 0.000 2.156 240 K HA 0.890 5.210 4.320 0.001 0.000 0.254 240 K C -0.664 175.980 176.600 0.074 0.000 0.950 240 K CA -0.879 55.440 56.287 0.053 0.000 0.849 240 K CB 2.420 34.846 32.500 -0.124 0.000 1.100 240 K HN 0.766 nan 8.250 nan 0.000 0.434 241 M N -1.112 118.537 119.600 0.082 0.000 2.643 241 M HA 0.418 4.899 4.480 0.001 0.000 0.276 241 M C -3.107 173.231 176.300 0.064 0.000 1.200 241 M CA -2.307 53.033 55.300 0.066 0.000 0.863 241 M CB 1.825 34.473 32.600 0.080 0.000 1.711 241 M HN 0.136 nan 8.290 nan 0.000 0.492 242 P HA 0.043 nan 4.420 nan 0.000 0.264 242 P C 0.371 177.726 177.300 0.091 0.000 1.179 242 P CA 0.626 63.757 63.100 0.052 0.000 0.763 242 P CB 0.486 32.200 31.700 0.023 0.000 0.806 243 A N 4.334 127.245 122.820 0.153 0.000 1.940 243 A HA -0.232 4.088 4.320 0.001 0.000 0.219 243 A C 1.734 179.409 177.584 0.150 0.000 1.176 243 A CA 1.850 54.017 52.037 0.216 0.000 0.631 243 A CB -1.232 18.009 19.000 0.403 0.000 0.814 243 A HN 0.732 nan 8.150 nan 0.000 0.446 244 N N 0.166 118.936 118.700 0.117 0.000 2.520 244 N HA -0.076 4.665 4.740 0.001 0.000 0.185 244 N C 1.251 176.775 175.510 0.022 0.000 1.068 244 N CA 1.126 54.217 53.050 0.069 0.000 0.911 244 N CB -0.311 38.207 38.487 0.053 0.000 0.961 244 N HN 0.537 nan 8.380 nan 0.000 0.446 245 L N 0.050 121.281 121.223 0.013 0.000 2.585 245 L HA 0.195 4.536 4.340 0.001 0.000 0.226 245 L C 2.031 178.873 176.870 -0.047 0.000 1.113 245 L CA -0.194 54.626 54.840 -0.033 0.000 0.876 245 L CB 0.028 42.059 42.059 -0.046 0.000 1.072 245 L HN -0.034 nan 8.230 nan 0.000 0.468 246 I N 0.537 121.100 120.570 -0.013 0.000 2.163 246 I HA -0.204 3.966 4.170 0.001 0.000 0.243 246 I C 2.560 178.589 176.117 -0.147 0.000 1.085 246 I CA 1.918 63.177 61.300 -0.068 0.000 1.347 246 I CB -1.472 36.540 38.000 0.020 0.000 1.044 246 I HN 0.263 nan 8.210 nan 0.000 0.408 247 G N 1.819 110.580 108.800 -0.064 0.000 2.433 247 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 247 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 247 G C -0.484 174.355 174.900 -0.100 0.000 1.186 247 G CA 0.565 45.627 45.100 -0.063 0.000 0.779 247 G HN 0.298 nan 8.290 nan 0.000 0.543 248 P HA -0.059 nan 4.420 nan 0.000 0.217 248 P C 1.938 179.156 177.300 -0.137 0.000 1.148 248 P CA 0.848 63.885 63.100 -0.105 0.000 0.828 248 P CB -0.003 31.637 31.700 -0.100 0.000 0.783 249 V N -1.794 118.013 119.914 -0.178 0.000 2.599 249 V HA -0.129 3.991 4.120 0.001 0.000 0.245 249 V C 2.212 178.110 176.094 -0.325 0.000 1.046 249 V CA 1.684 63.847 62.300 -0.229 0.000 1.065 249 V CB -0.751 30.932 31.823 -0.233 0.000 0.703 249 V HN 0.177 nan 8.190 nan 0.000 0.464 250 C N -1.286 117.786 119.300 -0.380 0.000 2.609 250 C HA 0.197 4.658 4.460 0.001 0.000 0.305 250 C C 1.046 175.918 174.990 -0.198 0.000 1.319 250 C CA -0.608 58.148 59.018 -0.436 0.000 1.793 250 C CB -0.313 26.959 27.740 -0.780 0.000 2.260 250 C HN 0.472 nan 8.230 nan 0.000 0.535 251 D N 0.993 121.313 120.400 -0.134 0.000 2.414 251 D HA 0.093 4.734 4.640 0.001 0.000 0.251 251 D C 1.218 177.473 176.300 -0.075 0.000 1.252 251 D CA -0.185 53.774 54.000 -0.068 0.000 0.999 251 D CB 0.086 40.858 40.800 -0.047 0.000 1.093 251 D HN 0.305 nan 8.370 nan 0.000 0.515 252 M N -0.483 119.083 119.600 -0.058 0.000 2.632 252 M HA -0.047 4.434 4.480 0.001 0.000 0.256 252 M C 1.425 177.690 176.300 -0.058 0.000 1.080 252 M CA 1.027 56.293 55.300 -0.056 0.000 1.084 252 M CB -0.482 32.089 32.600 -0.047 0.000 1.439 252 M HN 0.320 nan 8.290 nan 0.000 0.509 253 C N 0.016 119.279 119.300 -0.062 0.000 2.539 253 C HA 0.173 4.633 4.460 0.001 0.000 0.271 253 C C 2.890 177.836 174.990 -0.074 0.000 1.412 253 C CA 0.027 59.006 59.018 -0.065 0.000 1.729 253 C CB -2.135 25.565 27.740 -0.066 0.000 1.739 253 C HN 0.773 nan 8.230 nan 0.000 0.570 254 S N 2.770 118.421 115.700 -0.083 0.000 2.392 254 S HA -0.220 4.250 4.470 0.001 0.000 0.232 254 S C 2.041 176.603 174.600 -0.063 0.000 1.041 254 S CA 1.735 59.882 58.200 -0.087 0.000 1.026 254 S CB -0.828 62.310 63.200 -0.103 0.000 0.845 254 S HN 0.975 nan 8.310 nan 0.000 0.465 255 A N 1.221 124.008 122.820 -0.055 0.000 1.933 255 A HA 0.066 4.386 4.320 0.001 0.000 0.218 255 A C 2.438 179.996 177.584 -0.043 0.000 1.175 255 A CA 1.697 53.708 52.037 -0.043 0.000 0.628 255 A CB -0.999 17.977 19.000 -0.040 0.000 0.814 255 A HN 0.494 nan 8.150 nan 0.000 0.444 256 V N -0.479 119.402 119.914 -0.054 0.000 2.323 256 V HA -0.188 3.933 4.120 0.001 0.000 0.244 256 V C 2.727 178.787 176.094 -0.056 0.000 1.041 256 V CA 2.338 64.602 62.300 -0.061 0.000 1.025 256 V CB -1.278 30.498 31.823 -0.078 0.000 0.656 256 V HN 0.598 nan 8.190 nan 0.000 0.451 257 T N 0.860 115.377 114.554 -0.062 0.000 2.653 257 T HA -0.275 4.076 4.350 0.001 0.000 0.268 257 T C 2.034 176.737 174.700 0.004 0.000 1.035 257 T CA 1.980 64.045 62.100 -0.058 0.000 1.154 257 T CB -0.516 68.302 68.868 -0.084 0.000 0.862 257 T HN 0.572 nan 8.240 nan 0.000 0.441 258 A N 1.143 123.969 122.820 0.010 0.000 1.898 258 A HA -0.101 4.219 4.320 0.001 0.000 0.216 258 A C 2.602 180.211 177.584 0.042 0.000 1.181 258 A CA 2.046 54.110 52.037 0.045 0.000 0.620 258 A CB -1.213 17.790 19.000 0.005 0.000 0.819 258 A HN 0.486 nan 8.150 nan 0.000 0.442 259 T N -0.268 114.290 114.554 0.007 0.000 2.708 259 T HA -0.111 4.240 4.350 0.001 0.000 0.266 259 T C 1.917 176.620 174.700 0.006 0.000 1.037 259 T CA 1.635 63.732 62.100 -0.005 0.000 1.146 259 T CB -0.462 68.390 68.868 -0.025 0.000 0.865 259 T HN 0.147 nan 8.240 nan 0.000 0.435 260 V N 0.542 120.459 119.914 0.006 0.000 2.295 260 V HA -0.164 3.956 4.120 0.001 0.000 0.246 260 V C 2.149 178.301 176.094 0.097 0.000 1.049 260 V CA 1.548 63.854 62.300 0.011 0.000 1.024 260 V CB -0.740 31.065 31.823 -0.029 0.000 0.648 260 V HN 0.426 nan 8.190 nan 0.000 0.447 261 Y N 1.307 121.578 120.300 -0.049 0.000 2.181 261 Y HA -0.201 4.351 4.550 0.003 0.000 0.288 261 Y C 2.450 178.335 175.900 -0.024 0.000 1.146 261 Y CA 1.075 59.154 58.100 -0.035 0.000 1.164 261 Y CB -0.954 37.483 38.460 -0.038 0.000 0.982 261 Y HN 0.178 nan 8.280 nan 0.000 0.515 262 A N -0.289 122.547 122.820 0.026 0.000 1.902 262 A HA -0.091 4.229 4.320 0.001 0.000 0.217 262 A C 2.623 180.185 177.584 -0.036 0.000 1.181 262 A CA 1.729 53.722 52.037 -0.073 0.000 0.623 262 A CB -1.560 17.411 19.000 -0.049 0.000 0.818 262 A HN 0.510 nan 8.150 nan 0.000 0.443 263 G N -0.014 108.784 108.800 -0.004 0.000 2.446 263 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 263 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 263 G C 1.566 176.488 174.900 0.036 0.000 1.168 263 G CA 1.163 46.262 45.100 -0.002 0.000 0.771 263 G HN 0.441 nan 8.290 nan 0.000 0.551 264 L N -0.215 121.044 121.223 0.060 0.000 2.017 264 L HA -0.011 4.329 4.340 0.001 0.000 0.208 264 L C 2.955 179.888 176.870 0.105 0.000 1.073 264 L CA 0.608 55.514 54.840 0.111 0.000 0.745 264 L CB -0.478 41.670 42.059 0.150 0.000 0.894 264 L HN 0.185 nan 8.230 nan 0.000 0.432 265 L N -0.313 120.915 121.223 0.009 0.000 2.017 265 L HA -0.193 4.147 4.340 0.001 0.000 0.208 265 L C 2.885 179.738 176.870 -0.028 0.000 1.073 265 L CA 1.279 56.085 54.840 -0.057 0.000 0.745 265 L CB -0.759 41.171 42.059 -0.215 0.000 0.894 265 L HN 0.234 nan 8.230 nan 0.000 0.432 266 A N -0.957 121.849 122.820 -0.024 0.000 1.898 266 A HA -0.267 4.054 4.320 0.001 0.000 0.216 266 A C 2.204 179.785 177.584 -0.005 0.000 1.181 266 A CA 1.446 53.465 52.037 -0.030 0.000 0.620 266 A CB -0.833 18.143 19.000 -0.040 0.000 0.819 266 A HN 0.455 nan 8.150 nan 0.000 0.442 267 Y N 0.419 120.673 120.300 -0.077 0.000 2.145 267 Y HA -0.197 4.352 4.550 -0.003 0.000 0.286 267 Y C 2.522 178.409 175.900 -0.022 0.000 1.145 267 Y CA 2.094 60.156 58.100 -0.062 0.000 1.148 267 Y CB -0.443 37.992 38.460 -0.042 0.000 0.981 267 Y HN 0.312 nan 8.280 nan 0.000 0.507 268 R N 0.197 120.712 120.500 0.026 0.000 2.094 268 R HA -0.222 4.119 4.340 0.001 0.000 0.239 268 R C 1.691 177.943 176.300 -0.079 0.000 1.137 268 R CA 2.423 58.498 56.100 -0.040 0.000 0.943 268 R CB -0.538 29.785 30.300 0.038 0.000 0.850 268 R HN 0.344 nan 8.270 nan 0.000 0.433 269 D N -0.174 120.193 120.400 -0.055 0.000 2.144 269 D HA -0.075 4.565 4.640 0.001 0.000 0.200 269 D C 1.690 177.964 176.300 -0.044 0.000 0.978 269 D CA 1.419 55.394 54.000 -0.042 0.000 0.833 269 D CB -0.172 40.607 40.800 -0.035 0.000 0.961 269 D HN 0.420 nan 8.370 nan 0.000 0.470 270 A N 0.175 122.938 122.820 -0.095 0.000 1.873 270 A HA -0.115 4.205 4.320 0.001 0.000 0.215 270 A C 2.440 180.041 177.584 0.028 0.000 1.186 270 A CA 1.127 53.126 52.037 -0.062 0.000 0.616 270 A CB -0.695 18.113 19.000 -0.318 0.000 0.823 270 A HN 0.146 nan 8.150 nan 0.000 0.442 271 V N 0.439 120.266 119.914 -0.146 0.000 2.379 271 V HA -0.193 3.928 4.120 0.001 0.000 0.245 271 V C 3.003 179.089 176.094 -0.013 0.000 1.044 271 V CA 2.422 64.660 62.300 -0.105 0.000 1.036 271 V CB -1.022 30.603 31.823 -0.330 0.000 0.664 271 V HN 0.859 nan 8.190 nan 0.000 0.453 272 T N -1.996 112.544 114.554 -0.023 0.000 2.894 272 T HA -0.093 4.258 4.350 0.001 0.000 0.258 272 T C 1.813 176.519 174.700 0.009 0.000 1.043 272 T CA 0.903 63.006 62.100 0.004 0.000 1.141 272 T CB -0.165 68.707 68.868 0.007 0.000 0.873 272 T HN 0.409 nan 8.240 nan 0.000 0.449 273 K N 0.287 120.695 120.400 0.015 0.000 2.137 273 K HA 0.207 4.528 4.320 0.001 0.000 0.202 273 K C 2.124 178.745 176.600 0.035 0.000 1.052 273 K CA 0.597 56.897 56.287 0.021 0.000 0.961 273 K CB 0.055 32.567 32.500 0.020 0.000 0.741 273 K HN 0.291 nan 8.250 nan 0.000 0.452 274 I N 0.834 121.448 120.570 0.073 0.000 2.556 274 I HA -0.067 4.103 4.170 0.001 0.000 0.251 274 I C 2.062 178.194 176.117 0.025 0.000 1.105 274 I CA 1.100 62.453 61.300 0.088 0.000 1.436 274 I CB -0.673 37.482 38.000 0.257 0.000 1.139 274 I HN 0.058 nan 8.210 nan 0.000 0.438 275 L N 0.567 121.816 121.223 0.044 0.000 2.509 275 L HA 0.223 4.563 4.340 0.001 0.000 0.222 275 L C 1.498 178.350 176.870 -0.030 0.000 1.123 275 L CA 0.637 55.471 54.840 -0.010 0.000 0.856 275 L CB -0.443 41.630 42.059 0.024 0.000 0.985 275 L HN 0.476 nan 8.230 nan 0.000 0.456 276 G N 0.610 109.401 108.800 -0.014 0.000 2.160 276 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 276 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 276 G C 0.325 175.203 174.900 -0.038 0.000 1.008 276 G CA 0.219 45.305 45.100 -0.024 0.000 0.724 276 G HN 0.517 nan 8.290 nan 0.000 0.514 277 A N -0.099 122.700 122.820 -0.035 0.000 2.279 277 A HA 0.858 5.178 4.320 0.001 0.000 0.303 277 A C -1.577 176.019 177.584 0.021 0.000 1.108 277 A CA -1.242 50.761 52.037 -0.057 0.000 0.830 277 A CB 0.804 19.740 19.000 -0.107 0.000 1.106 277 A HN 0.174 nan 8.150 nan 0.000 0.493 278 P HA 0.293 nan 4.420 nan 0.000 0.272 278 P C 0.769 178.144 177.300 0.124 0.000 1.230 278 P CA 0.384 63.529 63.100 0.075 0.000 0.788 278 P CB 0.804 32.547 31.700 0.073 0.000 0.949 279 A N 1.813 124.684 122.820 0.084 0.000 1.917 279 A HA -0.236 4.085 4.320 0.001 0.000 0.219 279 A C 1.694 179.338 177.584 0.099 0.000 1.182 279 A CA 2.044 54.129 52.037 0.080 0.000 0.633 279 A CB -1.374 17.660 19.000 0.056 0.000 0.819 279 A HN 0.496 nan 8.150 nan 0.000 0.448 280 D N -1.367 119.095 120.400 0.103 0.000 2.178 280 D HA -0.122 4.518 4.640 0.001 0.000 0.201 280 D C 1.545 177.920 176.300 0.125 0.000 0.980 280 D CA 1.122 55.180 54.000 0.097 0.000 0.842 280 D CB -0.388 40.465 40.800 0.088 0.000 0.948 280 D HN 0.518 nan 8.370 nan 0.000 0.472 281 F N 1.544 121.515 119.950 0.034 0.000 2.113 281 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 281 F C 2.213 178.058 175.800 0.074 0.000 1.103 281 F CA 1.439 59.466 58.000 0.044 0.000 1.248 281 F CB -0.267 38.750 39.000 0.029 0.000 0.999 281 F HN -0.059 nan 8.300 nan 0.000 0.475 282 A N 0.014 122.905 122.820 0.118 0.000 1.908 282 A HA -0.309 4.012 4.320 0.001 0.000 0.218 282 A C 2.236 179.873 177.584 0.088 0.000 1.181 282 A CA 2.030 54.108 52.037 0.068 0.000 0.627 282 A CB -1.174 17.852 19.000 0.044 0.000 0.818 282 A HN 0.624 nan 8.150 nan 0.000 0.445 283 Q N -0.897 118.934 119.800 0.052 0.000 2.050 283 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 283 Q C 2.167 178.153 176.000 -0.022 0.000 0.980 283 Q CA 2.002 57.827 55.803 0.036 0.000 0.840 283 Q CB -0.250 28.510 28.738 0.037 0.000 0.898 283 Q HN 0.764 nan 8.270 nan 0.000 0.424 284 M N -0.475 119.082 119.600 -0.071 0.000 2.082 284 M HA -0.248 4.233 4.480 0.001 0.000 0.258 284 M C 1.764 177.973 176.300 -0.151 0.000 1.069 284 M CA 1.649 56.884 55.300 -0.108 0.000 1.102 284 M CB -0.099 32.423 32.600 -0.130 0.000 1.336 284 M HN 0.302 nan 8.290 nan 0.000 0.404 285 M N 0.507 119.962 119.600 -0.242 0.000 2.077 285 M HA -0.086 4.394 4.480 0.001 0.000 0.261 285 M C 2.574 178.789 176.300 -0.141 0.000 1.070 285 M CA 1.917 57.099 55.300 -0.198 0.000 1.125 285 M CB -1.623 30.860 32.600 -0.195 0.000 1.339 285 M HN 0.556 nan 8.290 nan 0.000 0.409 286 A N 0.136 122.898 122.820 -0.096 0.000 1.908 286 A HA -0.226 4.095 4.320 0.001 0.000 0.218 286 A C 2.040 179.562 177.584 -0.104 0.000 1.181 286 A CA 2.082 54.022 52.037 -0.162 0.000 0.627 286 A CB -0.989 17.980 19.000 -0.051 0.000 0.818 286 A HN 0.578 nan 8.150 nan 0.000 0.445 287 D N -0.750 119.613 120.400 -0.062 0.000 2.097 287 D HA -0.185 4.456 4.640 0.001 0.000 0.195 287 D C 1.826 178.098 176.300 -0.047 0.000 0.989 287 D CA 1.352 55.327 54.000 -0.043 0.000 0.827 287 D CB -0.131 40.652 40.800 -0.028 0.000 0.966 287 D HN 0.413 nan 8.370 nan 0.000 0.456 288 E N 0.499 120.663 120.200 -0.061 0.000 2.049 288 E HA -0.195 4.155 4.350 0.001 0.000 0.198 288 E C 2.076 178.642 176.600 -0.058 0.000 1.007 288 E CA 1.117 57.485 56.400 -0.054 0.000 0.809 288 E CB -0.368 29.296 29.700 -0.060 0.000 0.749 288 E HN 0.336 nan 8.360 nan 0.000 0.450 289 A N 1.043 123.810 122.820 -0.088 0.000 1.883 289 A HA -0.178 4.143 4.320 0.001 0.000 0.217 289 A C 2.458 180.001 177.584 -0.068 0.000 1.186 289 A CA 1.363 53.343 52.037 -0.095 0.000 0.624 289 A CB -0.815 18.089 19.000 -0.160 0.000 0.822 289 A HN 0.232 nan 8.150 nan 0.000 0.444 290 L N -0.890 120.294 121.223 -0.065 0.000 2.017 290 L HA -0.171 4.169 4.340 0.001 0.000 0.208 290 L C 2.881 179.763 176.870 0.020 0.000 1.073 290 L CA 1.873 56.693 54.840 -0.034 0.000 0.745 290 L CB -0.763 41.276 42.059 -0.033 0.000 0.894 290 L HN 0.384 nan 8.230 nan 0.000 0.432 291 T N -1.150 113.413 114.554 0.014 0.000 2.684 291 T HA -0.218 4.133 4.350 0.001 0.000 0.267 291 T C 1.882 176.597 174.700 0.024 0.000 1.036 291 T CA 1.194 63.310 62.100 0.026 0.000 1.148 291 T CB -0.112 68.753 68.868 -0.004 0.000 0.863 291 T HN 0.288 nan 8.240 nan 0.000 0.436 292 Q N 0.099 119.900 119.800 0.002 0.000 2.137 292 Q HA 0.110 4.451 4.340 0.001 0.000 0.198 292 Q C 2.453 178.458 176.000 0.008 0.000 0.960 292 Q CA 0.712 56.513 55.803 -0.004 0.000 0.847 292 Q CB -0.323 28.405 28.738 -0.017 0.000 0.915 292 Q HN 0.440 nan 8.270 nan 0.000 0.448 293 I N -0.012 120.563 120.570 0.008 0.000 2.315 293 I HA -0.231 3.940 4.170 0.001 0.000 0.248 293 I C 2.280 178.434 176.117 0.062 0.000 1.117 293 I CA 1.221 62.526 61.300 0.009 0.000 1.404 293 I CB -1.073 36.913 38.000 -0.024 0.000 1.071 293 I HN 0.354 nan 8.210 nan 0.000 0.419 294 H N 0.959 120.003 119.070 -0.043 0.000 2.321 294 H HA -0.167 4.391 4.556 0.002 0.000 0.300 294 H C 2.216 177.524 175.328 -0.033 0.000 1.087 294 H CA 1.403 57.428 56.048 -0.039 0.000 1.319 294 H CB 0.299 30.038 29.762 -0.038 0.000 1.379 294 H HN 0.256 nan 8.280 nan 0.000 0.501 295 N N 0.635 119.363 118.700 0.046 0.000 2.104 295 N HA -0.165 4.575 4.740 0.001 0.000 0.190 295 N C 2.128 177.635 175.510 -0.005 0.000 1.024 295 N CA 1.149 54.180 53.050 -0.033 0.000 0.853 295 N CB -0.174 38.291 38.487 -0.035 0.000 1.008 295 N HN 0.307 nan 8.380 nan 0.000 0.424 296 L N 1.363 122.593 121.223 0.012 0.000 2.012 296 L HA -0.132 4.209 4.340 0.001 0.000 0.210 296 L C 2.437 179.314 176.870 0.012 0.000 1.073 296 L CA 1.589 56.432 54.840 0.006 0.000 0.748 296 L CB -0.700 41.360 42.059 0.001 0.000 0.891 296 L HN 0.180 nan 8.230 nan 0.000 0.431 297 M N -0.953 118.668 119.600 0.035 0.000 2.086 297 M HA -0.252 4.228 4.480 0.001 0.000 0.261 297 M C 2.224 178.545 176.300 0.036 0.000 1.067 297 M CA 1.902 57.225 55.300 0.038 0.000 1.116 297 M CB -0.162 32.476 32.600 0.063 0.000 1.348 297 M HN 0.224 nan 8.290 nan 0.000 0.407 298 K N -0.259 120.165 120.400 0.040 0.000 2.057 298 K HA -0.152 4.168 4.320 0.001 0.000 0.207 298 K C 1.872 178.465 176.600 -0.013 0.000 1.049 298 K CA 1.334 57.620 56.287 -0.001 0.000 0.931 298 K CB -0.200 32.262 32.500 -0.063 0.000 0.714 298 K HN 0.441 nan 8.250 nan 0.000 0.440 299 E N 0.681 120.873 120.200 -0.014 0.000 2.076 299 E HA -0.086 4.264 4.350 0.001 0.000 0.190 299 E C 1.865 178.460 176.600 -0.009 0.000 0.979 299 E CA 0.943 57.333 56.400 -0.015 0.000 0.807 299 E CB 0.153 29.843 29.700 -0.018 0.000 0.761 299 E HN 0.141 nan 8.360 nan 0.000 0.454 300 K N -0.160 120.237 120.400 -0.005 0.000 2.323 300 K HA 0.134 4.454 4.320 0.001 0.000 0.197 300 K C 0.811 177.410 176.600 -0.003 0.000 1.043 300 K CA 0.690 56.975 56.287 -0.004 0.000 0.997 300 K CB 0.528 33.026 32.500 -0.004 0.000 0.807 300 K HN 0.196 nan 8.250 nan 0.000 0.497 301 G N 1.633 110.433 108.800 -0.001 0.000 2.777 301 G HA2 -0.215 3.745 3.960 0.001 0.000 0.686 301 G HA3 -0.215 3.745 3.960 0.001 0.000 0.686 301 G C 0.425 175.323 174.900 -0.002 0.000 1.177 301 G CA -0.229 44.871 45.100 -0.000 0.000 0.775 301 G HN 0.180 nan 8.290 nan 0.000 0.613 302 I N 1.280 121.847 120.570 -0.004 0.000 2.423 302 I HA -0.095 4.075 4.170 0.001 0.000 0.254 302 I C 2.631 178.740 176.117 -0.013 0.000 1.151 302 I CA 2.303 63.596 61.300 -0.012 0.000 1.421 302 I CB -0.091 37.899 38.000 -0.017 0.000 1.079 302 I HN 0.870 nan 8.210 nan 0.000 0.431 303 A N 0.109 122.925 122.820 -0.006 0.000 2.119 303 A HA -0.057 4.264 4.320 0.001 0.000 0.216 303 A C 1.443 179.028 177.584 0.002 0.000 1.152 303 A CA 1.019 53.055 52.037 -0.001 0.000 0.708 303 A CB -0.272 18.729 19.000 0.001 0.000 0.805 303 A HN 0.545 nan 8.150 nan 0.000 0.460 304 N N -1.220 117.479 118.700 -0.001 0.000 2.238 304 N HA 0.207 4.948 4.740 0.001 0.000 0.235 304 N C 0.902 176.411 175.510 -0.001 0.000 1.209 304 N CA -0.031 53.019 53.050 0.001 0.000 0.879 304 N CB 0.321 38.808 38.487 0.000 0.000 1.136 304 N HN 0.426 nan 8.380 nan 0.000 0.517 305 M N 0.503 120.099 119.600 -0.006 0.000 2.175 305 M HA -0.092 4.388 4.480 0.001 0.000 0.264 305 M C 1.241 177.537 176.300 -0.007 0.000 1.063 305 M CA 1.613 56.907 55.300 -0.010 0.000 1.119 305 M CB -0.191 32.396 32.600 -0.022 0.000 1.377 305 M HN -0.024 nan 8.290 nan 0.000 0.415 306 E N 0.559 120.759 120.200 -0.000 0.000 2.265 306 E HA -0.168 4.182 4.350 0.001 0.000 0.196 306 E C 1.608 178.213 176.600 0.009 0.000 0.996 306 E CA 0.897 57.302 56.400 0.009 0.000 0.832 306 E CB -0.201 29.516 29.700 0.027 0.000 0.756 306 E HN 0.534 nan 8.360 nan 0.000 0.491 307 E N 0.101 120.305 120.200 0.006 0.000 2.150 307 E HA -0.133 4.217 4.350 0.001 0.000 0.193 307 E C 1.829 178.430 176.600 0.002 0.000 0.985 307 E CA 1.020 57.422 56.400 0.004 0.000 0.814 307 E CB -0.009 29.693 29.700 0.003 0.000 0.752 307 E HN 0.326 nan 8.360 nan 0.000 0.466 308 A N 0.300 123.120 122.820 -0.000 0.000 1.942 308 A HA 0.129 4.449 4.320 0.001 0.000 0.209 308 A C 0.833 178.416 177.584 -0.002 0.000 1.214 308 A CA 0.104 52.140 52.037 -0.002 0.000 0.686 308 A CB 0.417 19.414 19.000 -0.004 0.000 0.871 308 A HN 0.164 nan 8.150 nan 0.000 0.460 309 L N 1.139 122.360 121.223 -0.002 0.000 2.388 309 L HA 0.412 4.753 4.340 0.001 0.000 0.267 309 L C -1.145 175.725 176.870 0.001 0.000 0.995 309 L CA -0.883 53.955 54.840 -0.003 0.000 0.864 309 L CB 1.053 43.107 42.059 -0.008 0.000 1.216 309 L HN 0.186 nan 8.230 nan 0.000 0.430 310 D N 6.413 126.817 120.400 0.006 0.000 2.451 310 D HA 0.054 4.694 4.640 0.001 0.000 0.254 310 D C -1.652 174.656 176.300 0.013 0.000 1.204 310 D CA -1.352 52.656 54.000 0.012 0.000 0.896 310 D CB 1.590 42.398 40.800 0.012 0.000 1.136 310 D HN 0.372 nan 8.370 nan 0.000 0.499 311 P HA -0.167 nan 4.420 nan 0.000 0.217 311 P C 0.919 178.232 177.300 0.022 0.000 1.148 311 P CA 1.728 64.841 63.100 0.021 0.000 0.834 311 P CB 0.121 31.850 31.700 0.049 0.000 0.783 312 A N -0.212 122.623 122.820 0.025 0.000 2.070 312 A HA -0.098 4.223 4.320 0.001 0.000 0.220 312 A C 2.250 179.843 177.584 0.015 0.000 1.159 312 A CA 1.691 53.740 52.037 0.020 0.000 0.656 312 A CB -1.426 17.585 19.000 0.018 0.000 0.800 312 A HN 0.208 nan 8.150 nan 0.000 0.453 313 A N -0.214 122.613 122.820 0.012 0.000 1.940 313 A HA -0.085 4.235 4.320 0.001 0.000 0.219 313 A C 2.004 179.593 177.584 0.009 0.000 1.176 313 A CA 1.572 53.614 52.037 0.009 0.000 0.631 313 A CB -0.488 18.515 19.000 0.006 0.000 0.814 313 A HN 0.492 nan 8.150 nan 0.000 0.446 314 L N -0.621 120.606 121.223 0.008 0.000 2.395 314 L HA -0.008 4.333 4.340 0.001 0.000 0.218 314 L C 2.137 179.015 176.870 0.013 0.000 1.130 314 L CA 0.207 55.051 54.840 0.007 0.000 0.826 314 L CB -0.247 41.811 42.059 -0.002 0.000 0.941 314 L HN 0.361 nan 8.230 nan 0.000 0.451 315 L N -0.678 120.554 121.223 0.015 0.000 2.141 315 L HA -0.075 4.265 4.340 0.001 0.000 0.209 315 L C 2.244 179.127 176.870 0.021 0.000 1.094 315 L CA 1.254 56.105 54.840 0.018 0.000 0.763 315 L CB -0.761 41.308 42.059 0.018 0.000 0.908 315 L HN 0.316 nan 8.230 nan 0.000 0.437 316 G N -1.496 107.316 108.800 0.021 0.000 3.088 316 G HA2 0.002 3.963 3.960 0.001 0.000 0.217 316 G HA3 0.002 3.963 3.960 0.001 0.000 0.217 316 G C 1.357 176.274 174.900 0.028 0.000 1.159 316 G CA 0.786 45.900 45.100 0.023 0.000 0.760 316 G HN 0.415 nan 8.290 nan 0.000 0.550 317 T N -3.180 111.392 114.554 0.029 0.000 3.138 317 T HA 0.360 4.711 4.350 0.001 0.000 0.245 317 T C 2.448 177.176 174.700 0.047 0.000 0.982 317 T CA 1.135 63.257 62.100 0.036 0.000 1.134 317 T CB -0.112 68.773 68.868 0.029 0.000 1.032 317 T HN 0.118 nan 8.240 nan 0.000 0.442 318 A N 2.936 125.778 122.820 0.037 0.000 2.168 318 A HA 0.005 4.325 4.320 0.001 0.000 0.215 318 A C 2.052 179.668 177.584 0.054 0.000 1.152 318 A CA 1.492 53.554 52.037 0.043 0.000 0.716 318 A CB -0.832 18.179 19.000 0.019 0.000 0.794 318 A HN 0.752 nan 8.150 nan 0.000 0.465 319 D N 0.361 120.791 120.400 0.049 0.000 2.158 319 D HA -0.141 4.499 4.640 0.001 0.000 0.197 319 D C 1.494 177.845 176.300 0.085 0.000 0.995 319 D CA 1.662 55.695 54.000 0.055 0.000 0.846 319 D CB -0.926 39.900 40.800 0.043 0.000 0.941 319 D HN 0.283 nan 8.370 nan 0.000 0.456 320 S N -0.584 115.173 115.700 0.095 0.000 2.595 320 S HA 0.047 4.518 4.470 0.001 0.000 0.235 320 S C 1.421 176.155 174.600 0.223 0.000 0.974 320 S CA 0.409 58.685 58.200 0.127 0.000 0.942 320 S CB -0.059 63.200 63.200 0.098 0.000 0.766 320 S HN 0.264 nan 8.310 nan 0.000 0.536 321 M N -0.095 119.631 119.600 0.211 0.000 2.313 321 M HA 0.226 4.706 4.480 0.001 0.000 0.273 321 M C 0.001 176.338 176.300 0.061 0.000 1.049 321 M CA -0.068 55.381 55.300 0.249 0.000 1.004 321 M CB -0.519 32.175 32.600 0.158 0.000 1.461 321 M HN 0.129 nan 8.290 nan 0.000 0.514 322 C N 3.278 122.647 119.300 0.114 0.000 3.183 322 C HA 0.266 4.727 4.460 0.001 0.000 0.545 322 C C 0.380 175.431 174.990 0.102 0.000 1.044 322 C CA -0.717 58.322 59.018 0.035 0.000 1.117 322 C CB -2.658 25.112 27.740 0.050 0.000 1.393 322 C HN 0.382 nan 8.230 nan 0.000 0.611 323 F N -1.441 118.524 119.950 0.025 0.000 2.629 323 F HA 0.887 5.416 4.527 0.004 0.000 0.316 323 F C 0.702 176.509 175.800 0.012 0.000 1.081 323 F CA -0.336 57.673 58.000 0.015 0.000 0.954 323 F CB 0.166 39.174 39.000 0.013 0.000 1.337 323 F HN 0.476 nan 8.300 nan 0.000 0.474 324 G N 1.210 110.142 108.800 0.220 0.000 2.652 324 G HA2 -0.320 3.640 3.960 0.001 0.000 0.318 324 G HA3 -0.320 3.640 3.960 0.001 0.000 0.318 324 G C -1.582 173.290 174.900 -0.047 0.000 1.295 324 G CA 0.411 45.582 45.100 0.118 0.000 0.999 324 G HN 0.682 nan 8.290 nan 0.000 0.548 325 P HA 0.047 nan 4.420 nan 0.000 0.221 325 P C 1.916 179.140 177.300 -0.126 0.000 1.145 325 P CA 1.126 64.172 63.100 -0.091 0.000 0.795 325 P CB -0.100 31.550 31.700 -0.084 0.000 0.775 326 L N -1.886 119.203 121.223 -0.224 0.000 2.558 326 L HA 0.137 4.478 4.340 0.001 0.000 0.225 326 L C 2.175 178.967 176.870 -0.131 0.000 1.128 326 L CA 0.268 54.991 54.840 -0.194 0.000 0.868 326 L CB -0.636 41.240 42.059 -0.305 0.000 1.006 326 L HN -0.079 nan 8.230 nan 0.000 0.454 327 A N -0.099 122.659 122.820 -0.103 0.000 2.125 327 A HA -0.213 4.107 4.320 0.001 0.000 0.219 327 A C 2.205 179.775 177.584 -0.023 0.000 1.156 327 A CA 1.701 53.715 52.037 -0.038 0.000 0.671 327 A CB -0.159 18.842 19.000 0.002 0.000 0.794 327 A HN 0.488 nan 8.150 nan 0.000 0.459 328 E N -0.946 119.237 120.200 -0.030 0.000 2.175 328 E HA 0.113 4.464 4.350 0.001 0.000 0.195 328 E C 1.835 178.421 176.600 -0.022 0.000 0.934 328 E CA 0.323 56.711 56.400 -0.020 0.000 0.870 328 E CB -0.077 29.613 29.700 -0.017 0.000 0.838 328 E HN 0.537 nan 8.360 nan 0.000 0.474 329 I N 0.810 121.362 120.570 -0.031 0.000 2.315 329 I HA -0.191 3.980 4.170 0.001 0.000 0.248 329 I C 2.124 178.226 176.117 -0.026 0.000 1.117 329 I CA 0.639 61.922 61.300 -0.028 0.000 1.404 329 I CB 0.160 38.140 38.000 -0.033 0.000 1.071 329 I HN 0.211 nan 8.210 nan 0.000 0.419 330 L N 1.829 123.032 121.223 -0.033 0.000 2.044 330 L HA 0.034 4.374 4.340 0.001 0.000 0.205 330 L C -0.710 176.153 176.870 -0.012 0.000 1.075 330 L CA 2.003 56.828 54.840 -0.026 0.000 0.747 330 L CB -1.770 40.268 42.059 -0.035 0.000 0.903 330 L HN 0.076 nan 8.230 nan 0.000 0.435 331 P HA -0.116 nan 4.420 nan 0.000 0.218 331 P C 1.491 178.792 177.300 0.002 0.000 1.148 331 P CA 1.716 64.818 63.100 0.002 0.000 0.822 331 P CB -0.135 31.568 31.700 0.005 0.000 0.784 332 T N -0.816 113.737 114.554 -0.002 0.000 2.821 332 T HA -0.100 4.251 4.350 0.001 0.000 0.267 332 T C 1.894 176.595 174.700 0.002 0.000 1.046 332 T CA 1.521 63.621 62.100 0.000 0.000 1.139 332 T CB -0.855 68.011 68.868 -0.004 0.000 0.871 332 T HN 0.050 nan 8.240 nan 0.000 0.454 333 A N 1.294 124.112 122.820 -0.005 0.000 1.933 333 A HA 0.044 4.364 4.320 0.001 0.000 0.218 333 A C 2.271 179.857 177.584 0.004 0.000 1.175 333 A CA 1.093 53.126 52.037 -0.006 0.000 0.628 333 A CB -0.786 18.202 19.000 -0.019 0.000 0.814 333 A HN 0.477 nan 8.150 nan 0.000 0.444 334 L N -0.718 120.509 121.223 0.006 0.000 2.141 334 L HA -0.187 4.154 4.340 0.001 0.000 0.209 334 L C 2.501 179.384 176.870 0.022 0.000 1.094 334 L CA 1.484 56.332 54.840 0.013 0.000 0.763 334 L CB -0.460 41.606 42.059 0.013 0.000 0.908 334 L HN 0.370 nan 8.230 nan 0.000 0.437 335 K N -0.192 120.220 120.400 0.020 0.000 2.063 335 K HA -0.147 4.174 4.320 0.001 0.000 0.208 335 K C 2.068 178.693 176.600 0.041 0.000 1.048 335 K CA 1.275 57.576 56.287 0.023 0.000 0.928 335 K CB -0.343 32.167 32.500 0.016 0.000 0.713 335 K HN 0.100 nan 8.250 nan 0.000 0.442 336 V N 2.173 122.119 119.914 0.054 0.000 2.295 336 V HA -0.248 3.872 4.120 0.001 0.000 0.246 336 V C 2.304 178.503 176.094 0.175 0.000 1.049 336 V CA 1.642 64.007 62.300 0.109 0.000 1.024 336 V CB -0.487 31.379 31.823 0.071 0.000 0.648 336 V HN 0.276 nan 8.190 nan 0.000 0.447 337 L N -0.248 121.030 121.223 0.092 0.000 2.012 337 L HA -0.202 4.139 4.340 0.001 0.000 0.210 337 L C 2.749 179.676 176.870 0.096 0.000 1.073 337 L CA 1.872 56.764 54.840 0.086 0.000 0.748 337 L CB -0.763 41.316 42.059 0.033 0.000 0.891 337 L HN 0.384 nan 8.230 nan 0.000 0.431 338 E N 0.994 121.230 120.200 0.060 0.000 2.118 338 E HA -0.232 4.118 4.350 0.001 0.000 0.195 338 E C 2.042 178.655 176.600 0.021 0.000 0.992 338 E CA 1.348 57.769 56.400 0.035 0.000 0.804 338 E CB 0.083 29.796 29.700 0.021 0.000 0.741 338 E HN 0.469 nan 8.360 nan 0.000 0.458 339 K N -0.659 119.750 120.400 0.015 0.000 2.148 339 K HA -0.137 4.183 4.320 0.001 0.000 0.204 339 K C 1.458 177.943 176.600 -0.191 0.000 1.050 339 K CA 1.089 57.322 56.287 -0.089 0.000 0.942 339 K CB -0.195 32.226 32.500 -0.132 0.000 0.724 339 K HN 0.272 nan 8.250 nan 0.000 0.446 340 H N 0.893 119.959 119.070 -0.007 0.000 2.517 340 H HA 0.056 4.610 4.556 -0.003 0.000 0.282 340 H C -0.288 175.037 175.328 -0.006 0.000 1.023 340 H CA -0.241 55.802 56.048 -0.007 0.000 1.169 340 H CB 0.084 29.841 29.762 -0.009 0.000 1.454 340 H HN 0.109 nan 8.280 nan 0.000 0.556 341 K N 0.863 121.302 120.400 0.066 0.000 2.524 341 K HA 0.046 4.367 4.320 0.001 0.000 0.279 341 K C -0.325 176.293 176.600 0.029 0.000 0.993 341 K CA -0.202 56.110 56.287 0.041 0.000 1.030 341 K CB 0.755 33.267 32.500 0.021 0.000 0.891 341 K HN -0.123 nan 8.250 nan 0.000 0.488 342 V N 3.720 123.651 119.914 0.027 0.000 2.599 342 V HA -0.008 4.112 4.120 0.001 0.000 0.300 342 V C 0.159 176.259 176.094 0.009 0.000 1.034 342 V CA -0.272 62.039 62.300 0.018 0.000 1.115 342 V CB 0.901 32.733 31.823 0.016 0.000 0.934 342 V HN 0.555 nan 8.190 nan 0.000 0.485 343 V N 5.380 125.297 119.914 0.005 0.000 2.459 343 V HA 0.496 4.616 4.120 0.001 0.000 0.295 343 V C 0.087 176.181 176.094 0.001 0.000 1.029 343 V CA -0.652 61.649 62.300 0.001 0.000 0.874 343 V CB 1.730 33.550 31.823 -0.005 0.000 0.985 343 V HN 0.860 nan 8.190 nan 0.000 0.438 344 E N 2.892 123.092 120.200 0.001 0.000 2.281 344 E HA 0.688 5.038 4.350 0.001 0.000 0.257 344 E C -0.276 176.324 176.600 -0.000 0.000 0.971 344 E CA -0.448 55.953 56.400 0.001 0.000 0.839 344 E CB 2.350 32.051 29.700 0.002 0.000 1.238 344 E HN 0.845 nan 8.360 nan 0.000 0.412 345 E N 0.000 120.200 120.200 -0.000 0.000 2.725 345 E HA 0.000 4.350 4.350 0.001 0.000 0.291 345 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 345 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440