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 1k5d_1_F DATA FIRST_RESID 2 DATA SEQUENCE ARFSIEGKSL KLDAITTEDE KSVFAVLLED DSVKEIVLSG NTIGTEAARW DATA SEQUENCE LSENIASKKD LEIAEFSDIF TGRVKDEIPE ALRLLLQALL KCPKLHTVRL DATA SEQUENCE SDNAFGPTAQ EPLIDFLSKH TPLEHLYLHN NGLGPQAGAK IARALQELAV DATA SEQUENCE NKKAKNAPPL RSIICGRNRL ENGSMKEWAK TFQSHRLLHT VKMVQNGIRP DATA SEQUENCE EGIEHLLLEG LAYCQELKVL DLQDNTFTHL GSSALAIALK SWPNLRELGL DATA SEQUENCE NDCLLSARGA AAVVDAFSKL ENIGLQTLRL QYNEIELDAV RTLKTVIDEK DATA SEQUENCE MPDLLFLELN GNRFSEEDDV VDEIREVFST RGRGELDELD DMEE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.076 52.037 0.066 0.000 0.836 2 A CB 0.000 19.032 19.000 0.054 0.000 0.831 3 R N 0.360 120.921 120.500 0.101 0.000 2.518 3 R HA 0.566 4.906 4.340 -0.001 0.000 0.287 3 R C -2.126 174.275 176.300 0.168 0.000 1.135 3 R CA -0.461 55.706 56.100 0.111 0.000 0.967 3 R CB 0.896 31.231 30.300 0.059 0.000 1.212 3 R HN 0.514 nan 8.270 nan 0.000 0.422 4 F N 3.048 123.028 119.950 0.050 0.000 2.443 4 F HA 0.703 5.229 4.527 -0.001 0.000 0.335 4 F C -0.953 174.879 175.800 0.053 0.000 1.104 4 F CA -0.229 57.806 58.000 0.058 0.000 1.013 4 F CB 2.028 41.085 39.000 0.096 0.000 1.136 4 F HN 0.418 nan 8.300 nan 0.000 0.470 5 S N 6.278 121.412 115.700 -0.944 0.000 2.543 5 S HA 0.563 5.032 4.470 -0.001 0.000 0.273 5 S C -0.561 173.591 174.600 -0.747 0.000 1.152 5 S CA -0.675 57.112 58.200 -0.689 0.000 0.910 5 S CB 0.943 63.966 63.200 -0.294 0.000 1.105 5 S HN 0.791 nan 8.310 nan 0.000 0.465 6 I N 0.721 120.979 120.570 -0.521 0.000 3.426 6 I HA 0.502 4.671 4.170 -0.001 0.000 0.329 6 I C 0.167 176.158 176.117 -0.209 0.000 1.553 6 I CA -0.587 60.494 61.300 -0.365 0.000 1.019 6 I CB 0.255 38.051 38.000 -0.340 0.000 1.376 6 I HN 0.614 nan 8.210 nan 0.000 0.525 7 E N 2.198 122.289 120.200 -0.183 0.000 2.481 7 E HA 0.131 4.480 4.350 -0.001 0.000 0.263 7 E C 1.453 177.993 176.600 -0.101 0.000 0.992 7 E CA 1.205 57.534 56.400 -0.119 0.000 0.938 7 E CB 0.438 30.077 29.700 -0.103 0.000 0.933 7 E HN 0.655 nan 8.360 nan 0.000 0.453 8 G N 4.098 112.851 108.800 -0.080 0.000 2.337 8 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.290 8 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.290 8 G C 0.560 175.419 174.900 -0.068 0.000 1.003 8 G CA 0.911 45.970 45.100 -0.067 0.000 0.825 8 G HN 0.647 nan 8.290 nan 0.000 0.509 9 K N -0.020 120.332 120.400 -0.080 0.000 2.444 9 K HA 0.235 4.554 4.320 -0.001 0.000 0.193 9 K C 1.544 178.109 176.600 -0.060 0.000 1.024 9 K CA 0.516 56.756 56.287 -0.077 0.000 1.077 9 K CB 0.150 32.588 32.500 -0.103 0.000 0.833 9 K HN 0.399 nan 8.250 nan 0.000 0.517 10 S N 1.184 116.853 115.700 -0.051 0.000 3.486 10 S HA -0.164 4.306 4.470 -0.001 0.000 0.371 10 S C 0.080 174.661 174.600 -0.032 0.000 1.001 10 S CA 0.411 58.588 58.200 -0.038 0.000 1.164 10 S CB -1.576 61.605 63.200 -0.033 0.000 0.911 10 S HN 0.321 nan 8.310 nan 0.000 0.472 11 L N 0.808 122.011 121.223 -0.033 0.000 2.349 11 L HA 0.330 4.669 4.340 -0.001 0.000 0.275 11 L C 0.786 177.654 176.870 -0.004 0.000 1.115 11 L CA -0.080 54.748 54.840 -0.021 0.000 0.820 11 L CB 0.727 42.772 42.059 -0.023 0.000 1.135 11 L HN 0.135 nan 8.230 nan 0.000 0.445 12 K N 4.633 125.033 120.400 0.001 0.000 2.231 12 K HA 0.336 4.655 4.320 -0.001 0.000 0.255 12 K C -0.788 175.823 176.600 0.017 0.000 1.108 12 K CA -0.411 55.882 56.287 0.009 0.000 0.997 12 K CB 0.172 32.675 32.500 0.005 0.000 1.549 12 K HN 0.540 nan 8.250 nan 0.000 0.419 13 L N 4.879 126.121 121.223 0.031 0.000 2.356 13 L HA 0.092 4.431 4.340 -0.001 0.000 0.282 13 L C 0.583 177.467 176.870 0.022 0.000 1.132 13 L CA -0.405 54.457 54.840 0.038 0.000 0.923 13 L CB 0.460 42.566 42.059 0.078 0.000 1.278 13 L HN 0.604 nan 8.230 nan 0.000 0.436 14 D N 1.848 122.251 120.400 0.006 0.000 2.201 14 D HA 0.035 4.674 4.640 -0.001 0.000 0.209 14 D C 1.536 177.828 176.300 -0.014 0.000 0.961 14 D CA 1.217 55.219 54.000 0.004 0.000 0.861 14 D CB 0.773 41.575 40.800 0.002 0.000 0.997 14 D HN 0.592 nan 8.370 nan 0.000 0.486 15 A N -0.309 122.485 122.820 -0.044 0.000 2.027 15 A HA 0.297 4.617 4.320 -0.001 0.000 0.196 15 A C 0.659 178.142 177.584 -0.167 0.000 1.573 15 A CA -0.175 51.820 52.037 -0.069 0.000 1.097 15 A CB 0.618 19.588 19.000 -0.049 0.000 1.196 15 A HN 0.124 nan 8.150 nan 0.000 0.462 16 I N 1.426 121.864 120.570 -0.220 0.000 7.356 16 I HA -0.265 3.904 4.170 -0.001 0.000 0.126 16 I C 0.920 176.772 176.117 -0.441 0.000 1.829 16 I CA 0.709 61.746 61.300 -0.438 0.000 2.068 16 I CB -1.684 35.784 38.000 -0.887 0.000 3.620 16 I HN 0.614 nan 8.210 nan 0.000 0.179 17 T N -1.970 112.443 114.554 -0.234 0.000 3.105 17 T HA 0.063 4.413 4.350 -0.001 0.000 0.257 17 T C 0.807 175.455 174.700 -0.087 0.000 0.949 17 T CA 0.655 62.672 62.100 -0.139 0.000 0.959 17 T CB 0.499 69.325 68.868 -0.070 0.000 1.205 17 T HN 0.441 nan 8.240 nan 0.000 0.496 18 T N 1.383 115.891 114.554 -0.076 0.000 2.734 18 T HA 0.115 4.464 4.350 -0.001 0.000 0.314 18 T C 1.336 176.013 174.700 -0.038 0.000 1.057 18 T CA -0.102 61.971 62.100 -0.044 0.000 1.047 18 T CB 0.524 69.371 68.868 -0.036 0.000 0.991 18 T HN 0.237 nan 8.240 nan 0.000 0.540 19 E N 1.221 121.412 120.200 -0.015 0.000 2.077 19 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 19 E C 0.604 177.201 176.600 -0.006 0.000 0.989 19 E CA 1.247 57.647 56.400 -0.001 0.000 0.800 19 E CB -0.421 29.282 29.700 0.006 0.000 0.746 19 E HN 0.724 nan 8.360 nan 0.000 0.452 20 D N -0.418 119.974 120.400 -0.014 0.000 2.274 20 D HA 0.025 4.665 4.640 -0.001 0.000 0.256 20 D C 1.164 177.448 176.300 -0.028 0.000 1.274 20 D CA 0.458 54.449 54.000 -0.016 0.000 0.998 20 D CB 0.302 41.091 40.800 -0.018 0.000 1.139 20 D HN 0.013 nan 8.370 nan 0.000 0.540 21 E N -1.006 119.179 120.200 -0.026 0.000 4.312 21 E HA -0.409 3.940 4.350 -0.001 0.000 0.192 21 E C 1.550 178.157 176.600 0.010 0.000 1.286 21 E CA 2.006 58.392 56.400 -0.022 0.000 2.287 21 E CB -0.903 28.752 29.700 -0.074 0.000 1.864 21 E HN 0.365 nan 8.360 nan 0.000 0.348 22 K N 0.498 120.860 120.400 -0.064 0.000 2.103 22 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 22 K C 2.386 179.049 176.600 0.105 0.000 1.048 22 K CA 1.776 58.037 56.287 -0.043 0.000 0.930 22 K CB -0.265 32.217 32.500 -0.030 0.000 0.716 22 K HN 0.401 nan 8.250 nan 0.000 0.444 23 S N 0.896 116.630 115.700 0.057 0.000 2.383 23 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 23 S C 2.128 176.754 174.600 0.044 0.000 1.030 23 S CA 1.430 59.663 58.200 0.055 0.000 1.002 23 S CB -0.835 62.378 63.200 0.022 0.000 0.829 23 S HN 0.034 nan 8.310 nan 0.000 0.467 24 V N 0.590 120.493 119.914 -0.017 0.000 2.380 24 V HA -0.144 3.975 4.120 -0.001 0.000 0.251 24 V C 1.573 177.529 176.094 -0.230 0.000 1.063 24 V CA 1.714 63.898 62.300 -0.193 0.000 1.055 24 V CB -1.021 30.561 31.823 -0.402 0.000 0.657 24 V HN 0.599 nan 8.190 nan 0.000 0.455 25 F N -0.499 119.528 119.950 0.128 0.000 2.750 25 F HA 0.536 5.062 4.527 -0.001 0.000 0.297 25 F C 1.727 177.539 175.800 0.021 0.000 1.138 25 F CA 0.266 58.323 58.000 0.095 0.000 1.346 25 F CB -0.635 38.447 39.000 0.136 0.000 0.965 25 F HN -0.002 nan 8.300 nan 0.000 0.514 26 A N 0.146 123.072 122.820 0.176 0.000 1.865 26 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 26 A C 2.324 179.953 177.584 0.076 0.000 1.191 26 A CA 2.240 54.352 52.037 0.126 0.000 0.623 26 A CB -1.007 18.052 19.000 0.097 0.000 0.826 26 A HN 0.186 nan 8.150 nan 0.000 0.444 27 V N 0.325 120.300 119.914 0.101 0.000 2.332 27 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 27 V C 2.452 178.520 176.094 -0.044 0.000 1.055 27 V CA 1.797 64.155 62.300 0.096 0.000 1.038 27 V CB -0.741 31.239 31.823 0.262 0.000 0.651 27 V HN 0.639 nan 8.190 nan 0.000 0.450 28 L N -0.719 120.287 121.223 -0.362 0.000 2.265 28 L HA -0.122 4.217 4.340 -0.001 0.000 0.215 28 L C 2.077 178.833 176.870 -0.191 0.000 1.117 28 L CA 1.867 56.403 54.840 -0.507 0.000 0.782 28 L CB -0.348 41.084 42.059 -1.045 0.000 0.914 28 L HN 0.330 nan 8.230 nan 0.000 0.441 29 L N -0.218 120.957 121.223 -0.080 0.000 2.168 29 L HA -0.116 4.224 4.340 -0.001 0.000 0.203 29 L C 2.363 179.219 176.870 -0.024 0.000 1.078 29 L CA 1.069 55.885 54.840 -0.040 0.000 0.780 29 L CB -0.221 41.862 42.059 0.040 0.000 0.939 29 L HN 0.328 nan 8.230 nan 0.000 0.451 30 E N -1.171 119.029 120.200 0.000 0.000 2.435 30 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 30 E C 0.429 177.033 176.600 0.006 0.000 1.029 30 E CA 0.322 56.727 56.400 0.008 0.000 0.865 30 E CB 0.057 29.771 29.700 0.024 0.000 0.833 30 E HN 0.074 nan 8.360 nan 0.000 0.510 31 D N 0.709 121.111 120.400 0.003 0.000 2.464 31 D HA 0.079 4.718 4.640 -0.001 0.000 0.243 31 D C -0.544 175.759 176.300 0.005 0.000 1.104 31 D CA -0.362 53.647 54.000 0.014 0.000 0.883 31 D CB 0.848 41.671 40.800 0.038 0.000 1.050 31 D HN -0.005 nan 8.370 nan 0.000 0.524 32 D N 1.214 121.615 120.400 0.001 0.000 2.349 32 D HA -0.084 4.555 4.640 -0.001 0.000 0.224 32 D C 1.265 177.572 176.300 0.012 0.000 1.029 32 D CA 0.257 54.256 54.000 -0.002 0.000 0.879 32 D CB 0.572 41.367 40.800 -0.009 0.000 0.906 32 D HN 0.216 nan 8.370 nan 0.000 0.528 33 S N 0.087 115.800 115.700 0.022 0.000 2.575 33 S HA 0.024 4.494 4.470 -0.001 0.000 0.215 33 S C 0.788 175.413 174.600 0.041 0.000 0.966 33 S CA -0.250 57.968 58.200 0.029 0.000 0.911 33 S CB 0.117 63.335 63.200 0.029 0.000 0.780 33 S HN -0.124 nan 8.310 nan 0.000 0.514 34 V N 2.851 122.795 119.914 0.050 0.000 2.681 34 V HA -0.017 4.103 4.120 -0.001 0.000 0.306 34 V C 1.117 177.249 176.094 0.063 0.000 1.077 34 V CA 0.934 63.277 62.300 0.073 0.000 1.224 34 V CB 0.477 32.359 31.823 0.098 0.000 0.879 34 V HN 0.429 nan 8.190 nan 0.000 0.494 35 K N 2.518 122.956 120.400 0.064 0.000 2.367 35 K HA 0.229 4.548 4.320 -0.001 0.000 0.195 35 K C 0.486 177.109 176.600 0.039 0.000 1.060 35 K CA 0.157 56.472 56.287 0.046 0.000 1.022 35 K CB 0.751 33.279 32.500 0.048 0.000 0.894 35 K HN 0.814 nan 8.250 nan 0.000 0.540 36 E N 1.015 121.255 120.200 0.066 0.000 2.321 36 E HA 0.346 4.696 4.350 -0.001 0.000 0.278 36 E C -1.545 175.131 176.600 0.127 0.000 0.902 36 E CA -0.500 55.939 56.400 0.064 0.000 0.758 36 E CB 1.562 31.289 29.700 0.045 0.000 1.213 36 E HN -0.036 nan 8.360 nan 0.000 0.426 37 I N 3.911 124.570 120.570 0.148 0.000 2.466 37 I HA 0.384 4.554 4.170 -0.001 0.000 0.289 37 I C -1.005 175.251 176.117 0.232 0.000 1.026 37 I CA -1.117 60.345 61.300 0.270 0.000 1.078 37 I CB 2.065 40.292 38.000 0.377 0.000 1.249 37 I HN 0.295 nan 8.210 nan 0.000 0.429 38 V N 7.253 127.260 119.914 0.155 0.000 2.407 38 V HA 0.344 4.464 4.120 -0.001 0.000 0.291 38 V C 0.467 176.596 176.094 0.058 0.000 1.018 38 V CA -0.260 62.095 62.300 0.091 0.000 0.842 38 V CB 1.895 33.708 31.823 -0.016 0.000 0.996 38 V HN 0.654 nan 8.190 nan 0.000 0.426 39 L N 1.958 123.240 121.223 0.100 0.000 2.731 39 L HA 0.242 4.581 4.340 -0.001 0.000 0.240 39 L C 1.158 177.996 176.870 -0.053 0.000 1.120 39 L CA 0.104 54.947 54.840 0.005 0.000 0.913 39 L CB 0.643 42.638 42.059 -0.107 0.000 1.213 39 L HN 0.594 nan 8.230 nan 0.000 0.515 40 S N 0.761 116.442 115.700 -0.032 0.000 2.554 40 S HA 0.206 4.675 4.470 -0.001 0.000 0.290 40 S C 1.280 175.839 174.600 -0.068 0.000 1.309 40 S CA 0.920 59.087 58.200 -0.055 0.000 1.047 40 S CB 0.518 63.696 63.200 -0.037 0.000 0.828 40 S HN 0.620 nan 8.310 nan 0.000 0.509 41 G N 2.095 110.853 108.800 -0.070 0.000 2.132 41 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.234 41 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.234 41 G C -0.211 174.652 174.900 -0.061 0.000 0.989 41 G CA -0.144 44.919 45.100 -0.062 0.000 0.676 41 G HN 0.665 nan 8.290 nan 0.000 0.522 42 N N -0.915 117.743 118.700 -0.071 0.000 2.774 42 N HA 0.610 5.349 4.740 -0.001 0.000 0.264 42 N C -1.134 174.340 175.510 -0.061 0.000 1.415 42 N CA -0.273 52.745 53.050 -0.053 0.000 0.815 42 N CB 1.587 40.051 38.487 -0.039 0.000 1.514 42 N HN 0.075 nan 8.380 nan 0.000 0.523 43 T N 0.846 115.386 114.554 -0.024 0.000 2.842 43 T HA 0.493 4.842 4.350 -0.001 0.000 0.308 43 T C 0.324 175.043 174.700 0.031 0.000 1.041 43 T CA -0.392 61.711 62.100 0.006 0.000 0.964 43 T CB 0.356 69.247 68.868 0.039 0.000 0.972 43 T HN 0.281 nan 8.240 nan 0.000 0.460 44 I N 3.041 123.628 120.570 0.028 0.000 2.325 44 I HA 0.438 4.607 4.170 -0.001 0.000 0.291 44 I C 1.230 177.459 176.117 0.187 0.000 1.019 44 I CA -0.382 60.960 61.300 0.072 0.000 1.302 44 I CB 0.967 38.953 38.000 -0.022 0.000 1.401 44 I HN 0.712 nan 8.210 nan 0.000 0.485 45 G N 3.539 112.405 108.800 0.111 0.000 2.557 45 G HA2 0.235 4.195 3.960 -0.001 0.000 0.292 45 G HA3 0.235 4.195 3.960 -0.001 0.000 0.292 45 G C 0.772 175.727 174.900 0.090 0.000 1.237 45 G CA -0.274 44.885 45.100 0.097 0.000 0.978 45 G HN 0.584 nan 8.290 nan 0.000 0.498 46 T N 0.337 114.927 114.554 0.060 0.000 2.674 46 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 46 T C 2.219 176.948 174.700 0.047 0.000 1.039 46 T CA 1.525 63.654 62.100 0.048 0.000 1.150 46 T CB -0.136 68.746 68.868 0.023 0.000 0.864 46 T HN 0.445 nan 8.240 nan 0.000 0.427 47 E N 1.396 121.618 120.200 0.037 0.000 2.085 47 E HA -0.071 4.279 4.350 -0.001 0.000 0.194 47 E C 2.510 179.141 176.600 0.051 0.000 0.994 47 E CA 1.304 57.728 56.400 0.039 0.000 0.801 47 E CB -0.673 29.040 29.700 0.022 0.000 0.743 47 E HN 0.527 nan 8.360 nan 0.000 0.453 48 A N 1.182 124.016 122.820 0.025 0.000 1.969 48 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 48 A C 2.392 180.004 177.584 0.047 0.000 1.169 48 A CA 1.838 53.874 52.037 -0.002 0.000 0.635 48 A CB -0.473 18.504 19.000 -0.038 0.000 0.810 48 A HN 0.259 nan 8.150 nan 0.000 0.445 49 A N 0.086 122.940 122.820 0.057 0.000 1.902 49 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 49 A C 2.231 179.853 177.584 0.064 0.000 1.181 49 A CA 1.799 53.871 52.037 0.058 0.000 0.623 49 A CB -0.517 18.538 19.000 0.090 0.000 0.818 49 A HN 0.580 nan 8.150 nan 0.000 0.443 50 R N -1.864 118.680 120.500 0.074 0.000 2.091 50 R HA -0.224 4.115 4.340 -0.001 0.000 0.238 50 R C 2.019 178.367 176.300 0.081 0.000 1.136 50 R CA 1.990 58.129 56.100 0.065 0.000 0.959 50 R CB -0.479 29.859 30.300 0.064 0.000 0.856 50 R HN 0.701 nan 8.270 nan 0.000 0.437 51 W N 0.822 122.069 121.300 -0.088 0.000 2.388 51 W HA -0.085 4.574 4.660 -0.001 0.000 0.294 51 W C 1.506 177.930 176.519 -0.159 0.000 1.212 51 W CA 1.168 58.441 57.345 -0.120 0.000 1.271 51 W CB -0.035 29.335 29.460 -0.150 0.000 1.126 51 W HN 0.063 nan 8.180 nan 0.000 0.535 52 L N -0.246 121.067 121.223 0.149 0.000 2.109 52 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 52 L C 2.596 179.407 176.870 -0.097 0.000 1.086 52 L CA 1.263 56.093 54.840 -0.016 0.000 0.760 52 L CB -1.061 40.989 42.059 -0.014 0.000 0.910 52 L HN -0.164 nan 8.230 nan 0.000 0.437 53 S N 0.023 115.695 115.700 -0.047 0.000 2.359 53 S HA -0.223 4.246 4.470 -0.001 0.000 0.224 53 S C 1.803 176.350 174.600 -0.088 0.000 1.035 53 S CA 1.571 59.755 58.200 -0.027 0.000 1.018 53 S CB -0.248 62.954 63.200 0.003 0.000 0.876 53 S HN 0.472 nan 8.310 nan 0.000 0.448 54 E N 1.356 121.460 120.200 -0.160 0.000 2.070 54 E HA -0.153 4.196 4.350 -0.001 0.000 0.197 54 E C 1.635 178.083 176.600 -0.254 0.000 1.004 54 E CA 1.140 57.415 56.400 -0.208 0.000 0.805 54 E CB -0.258 29.270 29.700 -0.286 0.000 0.744 54 E HN 0.414 nan 8.360 nan 0.000 0.451 55 N N 0.316 118.786 118.700 -0.382 0.000 2.494 55 N HA -0.002 4.737 4.740 -0.001 0.000 0.182 55 N C 1.682 177.080 175.510 -0.186 0.000 1.076 55 N CA 0.639 53.471 53.050 -0.364 0.000 0.908 55 N CB 0.273 38.394 38.487 -0.611 0.000 0.967 55 N HN 0.233 nan 8.380 nan 0.000 0.449 56 I N 0.521 121.027 120.570 -0.107 0.000 2.703 56 I HA -0.008 4.161 4.170 -0.001 0.000 0.259 56 I C 2.102 178.224 176.117 0.008 0.000 1.151 56 I CA 0.164 61.461 61.300 -0.005 0.000 1.470 56 I CB -0.038 38.013 38.000 0.084 0.000 1.112 56 I HN -0.040 nan 8.210 nan 0.000 0.437 57 A N 0.764 123.577 122.820 -0.010 0.000 2.121 57 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 57 A C 2.373 179.951 177.584 -0.009 0.000 1.154 57 A CA 1.745 53.785 52.037 0.005 0.000 0.679 57 A CB -0.562 18.437 19.000 -0.002 0.000 0.795 57 A HN 0.515 nan 8.150 nan 0.000 0.458 58 S N -0.661 115.018 115.700 -0.036 0.000 2.496 58 S HA 0.040 4.509 4.470 -0.001 0.000 0.224 58 S C 0.692 175.281 174.600 -0.018 0.000 0.996 58 S CA 0.167 58.345 58.200 -0.037 0.000 0.927 58 S CB -0.059 63.101 63.200 -0.067 0.000 0.774 58 S HN 0.294 nan 8.310 nan 0.000 0.524 59 K N 2.491 122.888 120.400 -0.006 0.000 2.111 59 K HA 0.263 4.582 4.320 -0.001 0.000 0.249 59 K C 0.246 176.858 176.600 0.020 0.000 1.157 59 K CA -0.132 56.161 56.287 0.010 0.000 1.048 59 K CB 0.495 33.010 32.500 0.025 0.000 1.498 59 K HN 0.188 nan 8.250 nan 0.000 0.344 60 K N 0.624 121.033 120.400 0.015 0.000 2.439 60 K HA -0.048 4.271 4.320 -0.001 0.000 0.197 60 K C 0.332 176.946 176.600 0.023 0.000 1.041 60 K CA 0.706 57.005 56.287 0.019 0.000 0.970 60 K CB 0.413 32.920 32.500 0.012 0.000 0.773 60 K HN 0.381 nan 8.250 nan 0.000 0.479 61 D N 0.514 120.928 120.400 0.024 0.000 2.395 61 D HA 0.003 4.642 4.640 -0.001 0.000 0.213 61 D C 0.053 176.368 176.300 0.025 0.000 1.110 61 D CA -0.270 53.747 54.000 0.027 0.000 0.835 61 D CB 0.277 41.094 40.800 0.029 0.000 0.965 61 D HN -0.008 nan 8.370 nan 0.000 0.505 62 L N 1.637 122.874 121.223 0.023 0.000 2.540 62 L HA -0.020 4.320 4.340 -0.001 0.000 0.276 62 L C 1.046 177.896 176.870 -0.034 0.000 1.212 62 L CA 0.924 55.770 54.840 0.010 0.000 0.893 62 L CB 0.473 42.545 42.059 0.021 0.000 1.138 62 L HN -0.095 nan 8.230 nan 0.000 0.491 63 E N 4.496 124.645 120.200 -0.085 0.000 2.364 63 E HA 0.288 4.638 4.350 -0.001 0.000 0.203 63 E C -0.382 175.979 176.600 -0.399 0.000 0.888 63 E CA 0.200 56.435 56.400 -0.276 0.000 0.989 63 E CB 0.581 30.172 29.700 -0.182 0.000 0.985 63 E HN 0.550 nan 8.360 nan 0.000 0.499 64 I N 0.854 121.319 120.570 -0.176 0.000 2.545 64 I HA 0.484 4.653 4.170 -0.001 0.000 0.292 64 I C -1.030 175.024 176.117 -0.104 0.000 1.040 64 I CA -1.009 60.218 61.300 -0.122 0.000 1.068 64 I CB 2.158 40.134 38.000 -0.040 0.000 1.251 64 I HN -0.112 nan 8.210 nan 0.000 0.424 65 A N 4.717 127.431 122.820 -0.176 0.000 2.340 65 A HA 0.543 4.862 4.320 -0.001 0.000 0.297 65 A C -0.678 176.734 177.584 -0.287 0.000 1.195 65 A CA -0.472 51.367 52.037 -0.329 0.000 0.769 65 A CB 1.028 19.600 19.000 -0.714 0.000 1.163 65 A HN 0.608 nan 8.150 nan 0.000 0.472 66 E N 3.059 123.232 120.200 -0.045 0.000 2.042 66 E HA 0.301 4.651 4.350 -0.001 0.000 0.260 66 E C -0.853 175.958 176.600 0.352 0.000 0.975 66 E CA -0.053 56.383 56.400 0.060 0.000 0.799 66 E CB 0.129 29.849 29.700 0.034 0.000 1.131 66 E HN 0.697 nan 8.360 nan 0.000 0.423 67 F N 0.847 120.777 119.950 -0.033 0.000 2.684 67 F HA 0.150 4.677 4.527 -0.001 0.000 0.298 67 F C 0.842 176.596 175.800 -0.076 0.000 1.120 67 F CA -0.596 57.370 58.000 -0.056 0.000 1.332 67 F CB 0.866 39.842 39.000 -0.040 0.000 0.986 67 F HN 0.035 nan 8.300 nan 0.000 0.524 68 S N 0.592 116.361 115.700 0.115 0.000 2.564 68 S HA -0.017 4.452 4.470 -0.001 0.000 0.278 68 S C 0.095 174.674 174.600 -0.035 0.000 1.333 68 S CA -0.148 58.074 58.200 0.036 0.000 1.048 68 S CB 0.585 63.800 63.200 0.024 0.000 0.900 68 S HN 0.525 nan 8.310 nan 0.000 0.505 69 D N 0.757 121.117 120.400 -0.066 0.000 2.927 69 D HA -0.178 4.461 4.640 -0.001 0.000 0.236 69 D C 0.204 176.410 176.300 -0.158 0.000 1.163 69 D CA 1.070 55.016 54.000 -0.090 0.000 0.801 69 D CB -1.314 39.453 40.800 -0.055 0.000 0.975 69 D HN 0.617 nan 8.370 nan 0.000 0.413 70 I N -2.492 117.894 120.570 -0.308 0.000 4.310 70 I HA 0.322 4.492 4.170 -0.001 0.000 0.328 70 I C 0.235 176.018 176.117 -0.558 0.000 1.406 70 I CA -0.602 60.416 61.300 -0.471 0.000 1.174 70 I CB -0.010 37.579 38.000 -0.686 0.000 1.279 70 I HN 0.062 nan 8.210 nan 0.000 0.471 71 F N 2.295 122.237 119.950 -0.013 0.000 2.791 71 F HA 0.221 4.747 4.527 -0.001 0.000 0.316 71 F C 1.201 176.994 175.800 -0.011 0.000 1.134 71 F CA -0.702 57.297 58.000 -0.001 0.000 1.222 71 F CB 0.811 39.826 39.000 0.024 0.000 1.034 71 F HN -0.012 nan 8.300 nan 0.000 0.516 72 T N -1.508 113.110 114.554 0.107 0.000 2.902 72 T HA 0.393 4.742 4.350 -0.001 0.000 0.301 72 T C 1.285 176.025 174.700 0.067 0.000 1.012 72 T CA 0.696 62.836 62.100 0.067 0.000 1.151 72 T CB 1.249 70.130 68.868 0.022 0.000 0.946 72 T HN 0.670 nan 8.240 nan 0.000 0.542 73 G N 2.955 111.788 108.800 0.055 0.000 2.195 73 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.246 73 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.246 73 G C 0.278 175.208 174.900 0.050 0.000 0.984 73 G CA -0.319 44.807 45.100 0.043 0.000 0.633 73 G HN 0.871 nan 8.290 nan 0.000 0.525 74 R N 0.824 121.370 120.500 0.077 0.000 2.340 74 R HA 0.536 4.876 4.340 -0.001 0.000 0.300 74 R C 0.976 177.288 176.300 0.020 0.000 1.069 74 R CA 0.281 56.416 56.100 0.059 0.000 0.984 74 R CB 1.231 31.590 30.300 0.098 0.000 1.003 74 R HN 0.742 nan 8.270 nan 0.000 0.459 75 V N 0.023 119.939 119.914 0.004 0.000 3.262 75 V HA 0.234 4.353 4.120 -0.001 0.000 0.313 75 V C 1.515 177.596 176.094 -0.022 0.000 1.070 75 V CA -0.702 61.595 62.300 -0.004 0.000 1.049 75 V CB 0.840 32.663 31.823 -0.001 0.000 1.157 75 V HN 0.792 nan 8.190 nan 0.000 0.454 76 K N -1.006 119.385 120.400 -0.015 0.000 2.519 76 K HA -0.158 4.162 4.320 -0.001 0.000 0.196 76 K C 1.016 177.597 176.600 -0.032 0.000 1.041 76 K CA 1.781 58.054 56.287 -0.023 0.000 0.954 76 K CB -0.307 32.188 32.500 -0.010 0.000 0.774 76 K HN 0.712 nan 8.250 nan 0.000 0.480 77 D N 1.565 121.950 120.400 -0.026 0.000 2.234 77 D HA -0.078 4.561 4.640 -0.001 0.000 0.205 77 D C 1.261 177.540 176.300 -0.035 0.000 0.962 77 D CA 1.014 54.999 54.000 -0.024 0.000 0.855 77 D CB 0.340 41.132 40.800 -0.014 0.000 0.951 77 D HN 0.581 nan 8.370 nan 0.000 0.500 78 E N -0.715 119.455 120.200 -0.051 0.000 2.288 78 E HA 0.154 4.503 4.350 -0.001 0.000 0.200 78 E C 2.301 178.814 176.600 -0.145 0.000 0.880 78 E CA -0.214 56.146 56.400 -0.066 0.000 0.971 78 E CB 0.143 29.823 29.700 -0.033 0.000 0.954 78 E HN 0.120 nan 8.360 nan 0.000 0.489 79 I N 2.217 122.647 120.570 -0.233 0.000 2.145 79 I HA -0.225 3.945 4.170 -0.001 0.000 0.244 79 I C -0.607 175.301 176.117 -0.349 0.000 1.075 79 I CA 1.580 62.591 61.300 -0.482 0.000 1.332 79 I CB -1.267 36.474 38.000 -0.433 0.000 1.033 79 I HN 0.079 nan 8.210 nan 0.000 0.410 80 P HA -0.163 nan 4.420 nan 0.000 0.216 80 P C 1.555 178.787 177.300 -0.114 0.000 1.153 80 P CA 1.259 64.270 63.100 -0.149 0.000 0.848 80 P CB -0.001 31.641 31.700 -0.097 0.000 0.787 81 E N -0.231 119.916 120.200 -0.088 0.000 2.017 81 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 81 E C 2.091 178.672 176.600 -0.032 0.000 0.997 81 E CA 1.601 57.972 56.400 -0.048 0.000 0.804 81 E CB -0.936 28.745 29.700 -0.032 0.000 0.757 81 E HN 0.008 nan 8.360 nan 0.000 0.448 82 A N 1.367 124.166 122.820 -0.036 0.000 1.892 82 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 82 A C 2.299 179.935 177.584 0.086 0.000 1.188 82 A CA 1.817 53.879 52.037 0.042 0.000 0.631 82 A CB -0.833 18.227 19.000 0.101 0.000 0.822 82 A HN 0.320 nan 8.150 nan 0.000 0.447 83 L N -0.369 120.864 121.223 0.017 0.000 2.079 83 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 83 L C 2.419 179.306 176.870 0.028 0.000 1.081 83 L CA 2.175 57.058 54.840 0.072 0.000 0.752 83 L CB -0.608 41.394 42.059 -0.095 0.000 0.896 83 L HN 0.399 nan 8.230 nan 0.000 0.433 84 R N -0.400 120.095 120.500 -0.009 0.000 2.073 84 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 84 R C 2.265 178.587 176.300 0.037 0.000 1.134 84 R CA 1.916 58.018 56.100 0.004 0.000 0.952 84 R CB -0.518 29.777 30.300 -0.009 0.000 0.850 84 R HN 0.460 nan 8.270 nan 0.000 0.433 85 L N 0.639 121.887 121.223 0.042 0.000 2.017 85 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 85 L C 2.580 179.494 176.870 0.073 0.000 1.073 85 L CA 1.234 56.105 54.840 0.051 0.000 0.745 85 L CB -0.492 41.596 42.059 0.047 0.000 0.894 85 L HN 0.200 nan 8.230 nan 0.000 0.432 86 L N -0.536 120.747 121.223 0.100 0.000 1.994 86 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 86 L C 2.456 179.416 176.870 0.149 0.000 1.071 86 L CA 1.234 56.165 54.840 0.152 0.000 0.745 86 L CB -0.518 41.659 42.059 0.197 0.000 0.892 86 L HN 0.256 nan 8.230 nan 0.000 0.431 87 L N -0.675 120.592 121.223 0.074 0.000 2.362 87 L HA -0.195 4.144 4.340 -0.001 0.000 0.219 87 L C 2.538 179.504 176.870 0.161 0.000 1.134 87 L CA 0.788 55.618 54.840 -0.016 0.000 0.807 87 L CB -0.423 41.553 42.059 -0.138 0.000 0.927 87 L HN 0.395 nan 8.230 nan 0.000 0.447 88 Q N -0.059 119.817 119.800 0.127 0.000 2.123 88 Q HA -0.137 4.203 4.340 -0.001 0.000 0.199 88 Q C 2.397 178.473 176.000 0.126 0.000 0.966 88 Q CA 1.494 57.373 55.803 0.126 0.000 0.845 88 Q CB -0.004 28.781 28.738 0.078 0.000 0.907 88 Q HN 0.538 nan 8.270 nan 0.000 0.439 89 A N 0.300 123.187 122.820 0.112 0.000 1.929 89 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 89 A C 1.936 179.600 177.584 0.133 0.000 1.176 89 A CA 0.813 52.909 52.037 0.099 0.000 0.628 89 A CB -0.553 18.497 19.000 0.083 0.000 0.816 89 A HN 0.376 nan 8.150 nan 0.000 0.444 90 L N -0.584 120.738 121.223 0.165 0.000 2.131 90 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 90 L C 2.406 179.468 176.870 0.320 0.000 1.092 90 L CA 0.781 55.735 54.840 0.190 0.000 0.759 90 L CB -0.552 41.567 42.059 0.099 0.000 0.903 90 L HN 0.377 nan 8.230 nan 0.000 0.435 91 L N -0.038 121.401 121.223 0.360 0.000 2.191 91 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 91 L C 1.962 178.953 176.870 0.202 0.000 1.103 91 L CA 1.275 56.316 54.840 0.334 0.000 0.769 91 L CB -0.253 41.930 42.059 0.207 0.000 0.908 91 L HN 0.263 nan 8.230 nan 0.000 0.438 92 K N -0.981 119.510 120.400 0.151 0.000 2.522 92 K HA 0.095 4.414 4.320 -0.001 0.000 0.194 92 K C -0.040 176.609 176.600 0.082 0.000 1.026 92 K CA -0.213 56.126 56.287 0.087 0.000 1.119 92 K CB -0.044 32.493 32.500 0.060 0.000 0.856 92 K HN 0.235 nan 8.250 nan 0.000 0.513 93 C N 1.741 121.122 119.300 0.135 0.000 2.264 93 C HA 0.243 4.702 4.460 -0.001 0.000 0.322 93 C C -1.472 173.578 174.990 0.100 0.000 1.210 93 C CA -1.603 57.483 59.018 0.113 0.000 1.539 93 C CB 0.905 28.721 27.740 0.126 0.000 2.167 93 C HN 0.258 nan 8.230 nan 0.000 0.463 94 P HA -0.042 nan 4.420 nan 0.000 0.223 94 P C 0.939 178.242 177.300 0.005 0.000 1.151 94 P CA 1.201 64.294 63.100 -0.012 0.000 0.787 94 P CB 0.164 31.858 31.700 -0.010 0.000 0.788 95 K N -1.193 119.229 120.400 0.037 0.000 2.358 95 K HA 0.142 4.461 4.320 -0.001 0.000 0.197 95 K C 0.188 176.808 176.600 0.034 0.000 1.025 95 K CA -0.440 55.877 56.287 0.051 0.000 1.104 95 K CB 0.015 32.544 32.500 0.049 0.000 0.855 95 K HN 0.008 nan 8.250 nan 0.000 0.531 96 L N 2.788 124.052 121.223 0.068 0.000 2.617 96 L HA -0.022 4.318 4.340 -0.001 0.000 0.282 96 L C 0.706 177.657 176.870 0.136 0.000 1.174 96 L CA 0.643 55.512 54.840 0.048 0.000 1.016 96 L CB -0.374 41.786 42.059 0.168 0.000 1.337 96 L HN 0.244 nan 8.230 nan 0.000 0.460 97 H N -0.119 119.049 119.070 0.163 0.000 2.592 97 H HA 0.332 4.887 4.556 -0.001 0.000 0.265 97 H C -0.024 175.410 175.328 0.177 0.000 0.955 97 H CA -0.022 56.116 56.048 0.150 0.000 1.175 97 H CB -0.043 29.789 29.762 0.117 0.000 1.433 97 H HN 0.411 nan 8.280 nan 0.000 0.537 98 T N 1.592 116.272 114.554 0.210 0.000 2.881 98 T HA 0.489 4.839 4.350 -0.001 0.000 0.291 98 T C -1.376 173.389 174.700 0.109 0.000 0.990 98 T CA -0.650 61.628 62.100 0.297 0.000 0.976 98 T CB 2.044 71.142 68.868 0.384 0.000 0.970 98 T HN 0.207 nan 8.240 nan 0.000 0.438 99 V N 5.007 125.011 119.914 0.149 0.000 2.638 99 V HA 0.695 4.814 4.120 -0.001 0.000 0.306 99 V C -1.352 174.812 176.094 0.117 0.000 1.052 99 V CA -0.863 61.447 62.300 0.017 0.000 0.885 99 V CB 1.658 33.451 31.823 -0.050 0.000 0.999 99 V HN 0.826 nan 8.190 nan 0.000 0.424 100 R N 6.067 126.582 120.500 0.025 0.000 2.393 100 R HA 0.574 4.913 4.340 -0.001 0.000 0.315 100 R C -0.475 175.893 176.300 0.113 0.000 0.952 100 R CA -0.526 55.637 56.100 0.106 0.000 0.842 100 R CB 1.878 32.159 30.300 -0.031 0.000 1.163 100 R HN 0.758 nan 8.270 nan 0.000 0.450 101 L N 1.272 122.609 121.223 0.190 0.000 3.122 101 L HA 0.212 4.552 4.340 -0.001 0.000 0.274 101 L C -0.016 176.967 176.870 0.188 0.000 1.222 101 L CA -0.030 54.953 54.840 0.239 0.000 1.028 101 L CB 1.156 43.411 42.059 0.326 0.000 1.386 101 L HN 0.515 nan 8.230 nan 0.000 0.578 102 S N 0.322 116.115 115.700 0.155 0.000 2.576 102 S HA -0.009 4.460 4.470 -0.001 0.000 0.272 102 S C 0.332 174.938 174.600 0.010 0.000 1.352 102 S CA -0.047 58.221 58.200 0.112 0.000 1.021 102 S CB 0.255 63.566 63.200 0.185 0.000 0.887 102 S HN 0.411 nan 8.310 nan 0.000 0.542 103 D N 1.232 121.619 120.400 -0.022 0.000 2.699 103 D HA -0.148 4.491 4.640 -0.001 0.000 0.239 103 D C -0.818 175.400 176.300 -0.138 0.000 1.136 103 D CA 0.709 54.671 54.000 -0.063 0.000 0.668 103 D CB -1.304 39.486 40.800 -0.017 0.000 1.060 103 D HN 0.425 nan 8.370 nan 0.000 0.429 104 N N -0.092 118.424 118.700 -0.307 0.000 2.295 104 N HA 0.454 5.193 4.740 -0.001 0.000 0.293 104 N C -0.364 174.784 175.510 -0.603 0.000 1.040 104 N CA -0.445 52.337 53.050 -0.447 0.000 0.840 104 N CB 1.805 39.876 38.487 -0.694 0.000 1.468 104 N HN 0.126 nan 8.380 nan 0.000 0.478 105 A N 2.541 125.207 122.820 -0.257 0.000 2.473 105 A HA 0.294 4.613 4.320 -0.001 0.000 0.282 105 A C -0.087 177.511 177.584 0.024 0.000 1.163 105 A CA 0.328 52.298 52.037 -0.111 0.000 0.827 105 A CB -0.611 18.381 19.000 -0.013 0.000 1.098 105 A HN 0.567 nan 8.150 nan 0.000 0.515 106 F N 2.238 122.211 119.950 0.038 0.000 2.515 106 F HA 0.458 4.984 4.527 -0.001 0.000 0.267 106 F C 1.801 177.609 175.800 0.012 0.000 0.923 106 F CA 0.173 58.186 58.000 0.022 0.000 1.107 106 F CB -1.159 37.869 39.000 0.047 0.000 1.175 106 F HN 0.877 nan 8.300 nan 0.000 0.742 107 G N 1.447 110.399 108.800 0.253 0.000 2.740 107 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.250 107 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.250 107 G C -2.069 172.892 174.900 0.102 0.000 1.358 107 G CA -0.230 44.952 45.100 0.137 0.000 0.897 107 G HN 0.176 nan 8.290 nan 0.000 0.567 108 P HA -0.086 nan 4.420 nan 0.000 0.216 108 P C 2.078 179.389 177.300 0.018 0.000 1.150 108 P CA 2.640 65.762 63.100 0.037 0.000 0.837 108 P CB -0.119 31.599 31.700 0.030 0.000 0.786 109 T N -2.263 112.305 114.554 0.024 0.000 3.118 109 T HA -0.063 4.286 4.350 -0.001 0.000 0.269 109 T C 1.049 175.738 174.700 -0.017 0.000 1.166 109 T CA 1.229 63.333 62.100 0.006 0.000 1.073 109 T CB -0.762 68.114 68.868 0.013 0.000 0.884 109 T HN 0.072 nan 8.240 nan 0.000 0.550 110 A N 0.302 123.106 122.820 -0.028 0.000 2.543 110 A HA 0.326 4.645 4.320 -0.001 0.000 0.279 110 A C 1.559 179.036 177.584 -0.180 0.000 0.917 110 A CA 0.153 52.118 52.037 -0.121 0.000 1.036 110 A CB 0.037 18.945 19.000 -0.155 0.000 1.227 110 A HN 0.656 nan 8.150 nan 0.000 0.503 111 Q N -0.462 119.286 119.800 -0.088 0.000 2.378 111 Q HA -0.105 4.234 4.340 -0.001 0.000 0.205 111 Q C 1.068 177.028 176.000 -0.067 0.000 0.954 111 Q CA 1.345 57.106 55.803 -0.070 0.000 0.901 111 Q CB -0.108 28.619 28.738 -0.018 0.000 0.981 111 Q HN 0.346 nan 8.270 nan 0.000 0.483 112 E N 1.959 122.119 120.200 -0.066 0.000 2.013 112 E HA -0.118 4.231 4.350 -0.001 0.000 0.202 112 E C -0.641 175.935 176.600 -0.040 0.000 1.018 112 E CA 1.670 58.043 56.400 -0.045 0.000 0.834 112 E CB -1.287 28.388 29.700 -0.041 0.000 0.770 112 E HN 0.349 nan 8.360 nan 0.000 0.459 113 P HA -0.160 nan 4.420 nan 0.000 0.216 113 P C 1.297 178.593 177.300 -0.007 0.000 1.153 113 P CA 0.909 63.985 63.100 -0.041 0.000 0.858 113 P CB 0.058 31.700 31.700 -0.096 0.000 0.789 114 L N -0.790 120.389 121.223 -0.074 0.000 1.970 114 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 114 L C 2.406 179.320 176.870 0.074 0.000 1.071 114 L CA 1.761 56.593 54.840 -0.013 0.000 0.751 114 L CB -1.534 40.479 42.059 -0.076 0.000 0.889 114 L HN -0.066 nan 8.230 nan 0.000 0.432 115 I N -0.630 119.956 120.570 0.027 0.000 2.194 115 I HA -0.349 3.821 4.170 -0.001 0.000 0.246 115 I C 2.290 178.432 176.117 0.042 0.000 1.093 115 I CA 1.624 62.938 61.300 0.024 0.000 1.355 115 I CB -0.514 37.484 38.000 -0.003 0.000 1.046 115 I HN 0.382 nan 8.210 nan 0.000 0.413 116 D N 1.049 121.481 120.400 0.053 0.000 2.088 116 D HA -0.264 4.375 4.640 -0.001 0.000 0.191 116 D C 2.087 178.445 176.300 0.096 0.000 0.992 116 D CA 1.600 55.637 54.000 0.061 0.000 0.831 116 D CB -0.328 40.511 40.800 0.065 0.000 0.973 116 D HN 0.242 nan 8.370 nan 0.000 0.447 117 F N 1.188 121.140 119.950 0.003 0.000 2.025 117 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 117 F C 2.287 178.112 175.800 0.042 0.000 1.132 117 F CA 1.598 59.611 58.000 0.022 0.000 1.191 117 F CB -0.573 38.426 39.000 -0.002 0.000 0.963 117 F HN -0.009 nan 8.300 nan 0.000 0.481 118 L N 0.240 121.576 121.223 0.187 0.000 2.447 118 L HA -0.197 4.142 4.340 -0.001 0.000 0.225 118 L C 2.151 179.004 176.870 -0.029 0.000 1.148 118 L CA 1.284 56.168 54.840 0.073 0.000 0.808 118 L CB -0.952 41.194 42.059 0.146 0.000 0.928 118 L HN 0.395 nan 8.230 nan 0.000 0.448 119 S N -2.049 113.626 115.700 -0.043 0.000 2.511 119 S HA 0.083 4.553 4.470 -0.001 0.000 0.214 119 S C 1.451 176.008 174.600 -0.072 0.000 0.997 119 S CA -0.374 57.798 58.200 -0.047 0.000 0.908 119 S CB 0.277 63.457 63.200 -0.034 0.000 0.803 119 S HN 0.390 nan 8.310 nan 0.000 0.504 120 K N 0.138 120.469 120.400 -0.115 0.000 2.438 120 K HA 0.175 4.494 4.320 -0.001 0.000 0.206 120 K C -0.064 176.432 176.600 -0.173 0.000 1.081 120 K CA -0.200 56.016 56.287 -0.119 0.000 1.053 120 K CB 0.305 32.755 32.500 -0.084 0.000 0.908 120 K HN 0.393 nan 8.250 nan 0.000 0.556 121 H N 2.611 121.450 119.070 -0.384 0.000 2.882 121 H HA 0.051 4.606 4.556 -0.001 0.000 0.258 121 H C 0.608 175.804 175.328 -0.219 0.000 1.579 121 H CA 0.236 56.038 56.048 -0.410 0.000 1.340 121 H CB 0.444 29.691 29.762 -0.857 0.000 1.645 121 H HN 0.182 nan 8.280 nan 0.000 0.541 122 T N 1.120 115.494 114.554 -0.301 0.000 2.849 122 T HA -0.073 4.276 4.350 -0.001 0.000 0.270 122 T C -1.079 173.519 174.700 -0.169 0.000 1.066 122 T CA 0.250 62.238 62.100 -0.186 0.000 1.130 122 T CB -0.737 68.041 68.868 -0.151 0.000 0.864 122 T HN 0.413 nan 8.240 nan 0.000 0.481 123 P HA 0.179 nan 4.420 nan 0.000 0.225 123 P C 0.587 177.929 177.300 0.070 0.000 1.156 123 P CA -0.080 62.946 63.100 -0.124 0.000 0.787 123 P CB -0.208 31.372 31.700 -0.199 0.000 0.802 124 L N 0.651 121.977 121.223 0.171 0.000 2.615 124 L HA -0.106 4.233 4.340 -0.001 0.000 0.284 124 L C 1.086 178.003 176.870 0.078 0.000 1.237 124 L CA 1.436 56.402 54.840 0.211 0.000 0.905 124 L CB -0.241 41.945 42.059 0.211 0.000 1.149 124 L HN 0.015 nan 8.230 nan 0.000 0.499 125 E N 2.680 122.900 120.200 0.032 0.000 2.489 125 E HA 0.177 4.526 4.350 -0.001 0.000 0.208 125 E C -0.578 175.732 176.600 -0.484 0.000 0.814 125 E CA -0.123 56.136 56.400 -0.234 0.000 1.348 125 E CB 0.544 30.047 29.700 -0.328 0.000 1.334 125 E HN 0.583 nan 8.360 nan 0.000 0.672 126 H N 0.681 119.857 119.070 0.176 0.000 2.906 126 H HA 0.304 4.859 4.556 -0.001 0.000 0.324 126 H C -1.243 174.202 175.328 0.194 0.000 0.973 126 H CA -0.656 55.495 56.048 0.172 0.000 1.321 126 H CB 1.683 31.612 29.762 0.278 0.000 1.535 126 H HN -0.013 nan 8.280 nan 0.000 0.518 127 L N 4.149 125.459 121.223 0.145 0.000 2.287 127 L HA 0.341 4.680 4.340 -0.001 0.000 0.287 127 L C -1.448 175.403 176.870 -0.032 0.000 1.022 127 L CA -0.525 54.395 54.840 0.133 0.000 0.814 127 L CB 0.448 42.571 42.059 0.106 0.000 1.217 127 L HN 0.362 nan 8.230 nan 0.000 0.420 128 Y N 6.259 126.639 120.300 0.133 0.000 2.464 128 Y HA 0.505 5.055 4.550 -0.001 0.000 0.326 128 Y C -0.325 175.664 175.900 0.149 0.000 0.969 128 Y CA -0.537 57.636 58.100 0.123 0.000 1.270 128 Y CB 1.452 39.964 38.460 0.086 0.000 1.103 128 Y HN 0.465 nan 8.280 nan 0.000 0.491 129 L N 4.453 125.813 121.223 0.228 0.000 2.732 129 L HA 0.298 4.637 4.340 -0.001 0.000 0.246 129 L C -0.782 176.219 176.870 0.218 0.000 1.407 129 L CA -0.132 54.850 54.840 0.237 0.000 0.861 129 L CB -0.300 41.895 42.059 0.226 0.000 1.161 129 L HN 0.571 nan 8.230 nan 0.000 0.510 130 H N 2.328 121.469 119.070 0.118 0.000 2.458 130 H HA 0.240 4.795 4.556 -0.001 0.000 0.330 130 H C 0.116 175.471 175.328 0.045 0.000 1.111 130 H CA -0.060 56.032 56.048 0.074 0.000 1.245 130 H CB 1.070 30.887 29.762 0.091 0.000 1.456 130 H HN 0.561 nan 8.280 nan 0.000 0.488 131 N N 3.982 122.448 118.700 -0.390 0.000 2.681 131 N HA -0.223 4.516 4.740 -0.001 0.000 0.259 131 N C -0.835 174.604 175.510 -0.117 0.000 1.066 131 N CA 0.558 53.455 53.050 -0.255 0.000 0.717 131 N CB -0.650 37.737 38.487 -0.167 0.000 0.885 131 N HN 0.718 nan 8.380 nan 0.000 0.547 132 N N -0.232 118.426 118.700 -0.070 0.000 2.159 132 N HA 0.213 4.952 4.740 -0.001 0.000 0.217 132 N C 0.862 176.382 175.510 0.017 0.000 1.223 132 N CA 0.326 53.346 53.050 -0.050 0.000 0.896 132 N CB 0.882 39.422 38.487 0.089 0.000 1.064 132 N HN 0.477 nan 8.380 nan 0.000 0.518 133 G N 1.472 110.275 108.800 0.005 0.000 2.249 133 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.273 133 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.273 133 G C 0.809 175.754 174.900 0.075 0.000 1.036 133 G CA 0.410 45.527 45.100 0.028 0.000 0.824 133 G HN 0.244 nan 8.290 nan 0.000 0.504 134 L N -0.033 121.249 121.223 0.099 0.000 1.944 134 L HA 0.208 4.547 4.340 -0.001 0.000 0.218 134 L C 2.008 178.937 176.870 0.097 0.000 1.075 134 L CA 2.022 56.939 54.840 0.127 0.000 0.767 134 L CB -0.855 41.296 42.059 0.154 0.000 0.890 134 L HN 1.576 nan 8.230 nan 0.000 0.434 135 G N -2.410 106.440 108.800 0.084 0.000 2.612 135 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.686 135 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.686 135 G C -2.527 172.427 174.900 0.091 0.000 1.274 135 G CA -0.378 44.764 45.100 0.070 0.000 0.849 135 G HN 0.026 nan 8.290 nan 0.000 0.595 136 P HA -0.003 nan 4.420 nan 0.000 0.221 136 P C 1.673 179.027 177.300 0.090 0.000 1.150 136 P CA 1.284 64.442 63.100 0.097 0.000 0.800 136 P CB 0.209 31.952 31.700 0.072 0.000 0.787 137 Q N 0.174 120.014 119.800 0.066 0.000 1.946 137 Q HA 0.008 4.347 4.340 -0.001 0.000 0.199 137 Q C 2.427 178.458 176.000 0.052 0.000 0.979 137 Q CA 2.029 57.861 55.803 0.048 0.000 0.834 137 Q CB -1.694 27.065 28.738 0.035 0.000 0.899 137 Q HN 0.115 nan 8.270 nan 0.000 0.431 138 A N 0.376 123.233 122.820 0.061 0.000 1.972 138 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 138 A C 2.246 179.886 177.584 0.094 0.000 1.169 138 A CA 1.688 53.763 52.037 0.063 0.000 0.635 138 A CB -1.289 17.754 19.000 0.072 0.000 0.810 138 A HN 0.459 nan 8.150 nan 0.000 0.446 139 G N -0.508 108.382 108.800 0.149 0.000 2.422 139 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.218 139 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.218 139 G C 1.686 176.710 174.900 0.206 0.000 1.146 139 G CA 1.352 46.616 45.100 0.274 0.000 0.769 139 G HN 0.784 nan 8.290 nan 0.000 0.547 140 A N 0.593 123.468 122.820 0.091 0.000 1.929 140 A HA 0.088 4.408 4.320 -0.001 0.000 0.216 140 A C 2.290 179.794 177.584 -0.133 0.000 1.176 140 A CA 1.743 53.752 52.037 -0.048 0.000 0.628 140 A CB -0.262 18.734 19.000 -0.007 0.000 0.816 140 A HN 0.358 nan 8.150 nan 0.000 0.444 141 K N -0.329 120.034 120.400 -0.062 0.000 2.097 141 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 141 K C 1.710 178.248 176.600 -0.104 0.000 1.050 141 K CA 1.119 57.363 56.287 -0.072 0.000 0.938 141 K CB -0.221 32.262 32.500 -0.029 0.000 0.718 141 K HN 0.396 nan 8.250 nan 0.000 0.442 142 I N 1.060 121.582 120.570 -0.081 0.000 2.315 142 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 142 I C 2.471 178.406 176.117 -0.303 0.000 1.117 142 I CA 1.065 62.316 61.300 -0.082 0.000 1.404 142 I CB -1.176 36.868 38.000 0.074 0.000 1.071 142 I HN 0.085 nan 8.210 nan 0.000 0.419 143 A N 1.219 123.676 122.820 -0.606 0.000 1.902 143 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 143 A C 2.455 179.708 177.584 -0.551 0.000 1.181 143 A CA 1.348 52.748 52.037 -1.062 0.000 0.623 143 A CB -0.515 17.534 19.000 -1.586 0.000 0.818 143 A HN 0.356 nan 8.150 nan 0.000 0.443 144 R N -0.539 119.751 120.500 -0.349 0.000 2.075 144 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 144 R C 2.493 178.700 176.300 -0.156 0.000 1.126 144 R CA 1.085 57.057 56.100 -0.214 0.000 0.963 144 R CB -0.528 29.682 30.300 -0.149 0.000 0.858 144 R HN 0.482 nan 8.270 nan 0.000 0.435 145 A N 1.418 124.155 122.820 -0.138 0.000 1.940 145 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 145 A C 2.024 179.563 177.584 -0.074 0.000 1.176 145 A CA 1.222 53.209 52.037 -0.084 0.000 0.631 145 A CB -0.364 18.604 19.000 -0.054 0.000 0.814 145 A HN 0.108 nan 8.150 nan 0.000 0.446 146 L N -0.300 120.854 121.223 -0.115 0.000 2.201 146 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 146 L C 2.521 179.420 176.870 0.049 0.000 1.105 146 L CA 1.688 56.495 54.840 -0.057 0.000 0.775 146 L CB -1.012 40.946 42.059 -0.168 0.000 0.913 146 L HN 0.500 nan 8.230 nan 0.000 0.440 147 Q N -1.185 118.586 119.800 -0.049 0.000 2.119 147 Q HA -0.173 4.167 4.340 -0.001 0.000 0.201 147 Q C 2.002 177.971 176.000 -0.051 0.000 0.972 147 Q CA 1.018 56.793 55.803 -0.045 0.000 0.847 147 Q CB 0.026 28.706 28.738 -0.097 0.000 0.903 147 Q HN 0.401 nan 8.270 nan 0.000 0.433 148 E N 0.806 120.974 120.200 -0.052 0.000 2.038 148 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 148 E C 2.035 178.610 176.600 -0.042 0.000 1.000 148 E CA 0.779 57.148 56.400 -0.051 0.000 0.803 148 E CB -0.315 29.355 29.700 -0.049 0.000 0.750 148 E HN 0.195 nan 8.360 nan 0.000 0.448 149 L N 1.081 122.296 121.223 -0.014 0.000 2.089 149 L HA -0.226 4.113 4.340 -0.001 0.000 0.213 149 L C 2.187 179.053 176.870 -0.006 0.000 1.079 149 L CA 2.323 57.168 54.840 0.008 0.000 0.758 149 L CB -0.876 41.223 42.059 0.066 0.000 0.891 149 L HN 0.077 nan 8.230 nan 0.000 0.433 150 A N -1.515 121.271 122.820 -0.057 0.000 1.933 150 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 150 A C 2.250 179.746 177.584 -0.146 0.000 1.175 150 A CA 1.949 53.848 52.037 -0.229 0.000 0.628 150 A CB -0.991 17.721 19.000 -0.479 0.000 0.814 150 A HN 0.325 nan 8.150 nan 0.000 0.444 151 V N 0.929 120.778 119.914 -0.108 0.000 2.307 151 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 151 V C 2.150 178.202 176.094 -0.070 0.000 1.045 151 V CA 2.003 64.252 62.300 -0.085 0.000 1.024 151 V CB -0.916 30.864 31.823 -0.072 0.000 0.651 151 V HN 0.542 nan 8.190 nan 0.000 0.449 152 N N 0.103 118.765 118.700 -0.064 0.000 2.309 152 N HA -0.114 4.625 4.740 -0.001 0.000 0.182 152 N C 1.800 177.272 175.510 -0.063 0.000 1.018 152 N CA 1.029 54.042 53.050 -0.061 0.000 0.876 152 N CB -0.169 38.280 38.487 -0.062 0.000 0.972 152 N HN 0.519 nan 8.380 nan 0.000 0.434 153 K N 0.973 121.335 120.400 -0.063 0.000 2.062 153 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 153 K C 1.941 178.507 176.600 -0.057 0.000 1.051 153 K CA 0.771 57.024 56.287 -0.058 0.000 0.941 153 K CB 0.031 32.503 32.500 -0.047 0.000 0.719 153 K HN 0.059 nan 8.250 nan 0.000 0.440 154 K N 0.729 121.090 120.400 -0.065 0.000 2.147 154 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 154 K C 1.690 178.261 176.600 -0.048 0.000 1.049 154 K CA 1.218 57.471 56.287 -0.058 0.000 0.936 154 K CB -0.010 32.451 32.500 -0.066 0.000 0.722 154 K HN 0.101 nan 8.250 nan 0.000 0.446 155 A N 0.665 123.455 122.820 -0.049 0.000 2.235 155 A HA -0.012 4.308 4.320 -0.001 0.000 0.208 155 A C 0.876 178.435 177.584 -0.041 0.000 1.172 155 A CA 0.744 52.755 52.037 -0.043 0.000 0.786 155 A CB 0.038 19.012 19.000 -0.043 0.000 0.804 155 A HN 0.289 nan 8.150 nan 0.000 0.479 156 K N -0.672 119.701 120.400 -0.044 0.000 2.564 156 K HA 0.142 4.461 4.320 -0.001 0.000 0.201 156 K C -0.594 175.984 176.600 -0.037 0.000 1.086 156 K CA -0.264 55.998 56.287 -0.042 0.000 1.062 156 K CB 0.318 32.786 32.500 -0.052 0.000 0.849 156 K HN 0.317 nan 8.250 nan 0.000 0.529 157 N N 1.497 120.176 118.700 -0.034 0.000 2.699 157 N HA -0.237 4.503 4.740 -0.001 0.000 0.256 157 N C -0.707 174.786 175.510 -0.028 0.000 0.993 157 N CA 0.879 53.913 53.050 -0.028 0.000 0.759 157 N CB -0.908 37.566 38.487 -0.022 0.000 0.906 157 N HN 0.453 nan 8.380 nan 0.000 0.541 158 A N -0.139 122.661 122.820 -0.034 0.000 2.279 158 A HA 0.725 5.044 4.320 -0.001 0.000 0.303 158 A C -1.869 175.701 177.584 -0.023 0.000 1.108 158 A CA -1.230 50.787 52.037 -0.033 0.000 0.830 158 A CB 0.474 19.446 19.000 -0.046 0.000 1.106 158 A HN 0.114 nan 8.150 nan 0.000 0.493 159 P HA 0.319 nan 4.420 nan 0.000 0.269 159 P C -2.504 174.786 177.300 -0.017 0.000 1.209 159 P CA -0.740 62.350 63.100 -0.016 0.000 0.776 159 P CB -0.187 31.506 31.700 -0.013 0.000 0.876 160 P HA 0.096 nan 4.420 nan 0.000 0.272 160 P C -0.699 176.596 177.300 -0.009 0.000 1.240 160 P CA -0.337 62.761 63.100 -0.003 0.000 0.791 160 P CB 0.339 32.023 31.700 -0.026 0.000 0.978 161 L N 2.473 123.739 121.223 0.072 0.000 2.331 161 L HA 0.198 4.537 4.340 -0.001 0.000 0.278 161 L C 1.153 177.984 176.870 -0.065 0.000 1.106 161 L CA 0.546 55.389 54.840 0.004 0.000 0.824 161 L CB 0.275 42.345 42.059 0.018 0.000 1.142 161 L HN 0.244 nan 8.230 nan 0.000 0.443 162 R N 1.718 122.123 120.500 -0.158 0.000 2.191 162 R HA 0.354 4.693 4.340 -0.001 0.000 0.196 162 R C -0.220 176.098 176.300 0.031 0.000 0.991 162 R CA 0.143 56.171 56.100 -0.119 0.000 1.075 162 R CB 0.112 30.340 30.300 -0.121 0.000 1.040 162 R HN 0.642 nan 8.270 nan 0.000 0.526 163 S N 0.597 116.334 115.700 0.063 0.000 2.538 163 S HA 0.603 5.073 4.470 -0.001 0.000 0.288 163 S C -0.519 174.083 174.600 0.003 0.000 1.108 163 S CA -0.534 57.728 58.200 0.104 0.000 0.971 163 S CB 2.344 65.701 63.200 0.262 0.000 1.041 163 S HN 0.035 nan 8.310 nan 0.000 0.483 164 I N 3.595 124.155 120.570 -0.017 0.000 2.476 164 I HA 0.347 4.516 4.170 -0.001 0.000 0.281 164 I C -1.299 174.771 176.117 -0.077 0.000 1.040 164 I CA -0.488 60.806 61.300 -0.009 0.000 1.094 164 I CB 1.330 39.414 38.000 0.140 0.000 1.219 164 I HN 0.418 nan 8.210 nan 0.000 0.450 165 I N 5.901 126.355 120.570 -0.193 0.000 2.371 165 I HA 0.200 4.369 4.170 -0.001 0.000 0.282 165 I C -0.154 175.967 176.117 0.007 0.000 1.031 165 I CA -0.558 60.642 61.300 -0.166 0.000 1.180 165 I CB 1.016 38.776 38.000 -0.401 0.000 1.336 165 I HN 0.577 nan 8.210 nan 0.000 0.467 166 C N 5.823 125.143 119.300 0.033 0.000 3.445 166 C HA 0.793 5.252 4.460 -0.001 0.000 0.213 166 C C 0.494 175.481 174.990 -0.005 0.000 1.319 166 C CA -0.172 58.864 59.018 0.030 0.000 1.402 166 C CB -0.526 27.170 27.740 -0.074 0.000 1.819 166 C HN 0.909 nan 8.230 nan 0.000 0.491 167 G N 1.278 110.145 108.800 0.112 0.000 2.568 167 G HA2 0.655 4.614 3.960 -0.001 0.000 0.313 167 G HA3 0.655 4.614 3.960 -0.001 0.000 0.313 167 G C -0.172 174.529 174.900 -0.333 0.000 1.227 167 G CA -0.673 44.402 45.100 -0.041 0.000 0.979 167 G HN 0.715 nan 8.290 nan 0.000 0.486 168 R N -0.656 119.717 120.500 -0.212 0.000 3.531 168 R HA -0.137 4.203 4.340 -0.001 0.000 0.280 168 R C 0.064 176.271 176.300 -0.155 0.000 1.130 168 R CA 0.680 56.655 56.100 -0.207 0.000 0.757 168 R CB -1.271 28.831 30.300 -0.331 0.000 1.218 168 R HN 0.465 nan 8.270 nan 0.000 0.454 169 N N 0.632 119.274 118.700 -0.098 0.000 2.159 169 N HA 0.092 4.831 4.740 -0.001 0.000 0.217 169 N C -0.289 175.216 175.510 -0.008 0.000 1.223 169 N CA -0.218 52.808 53.050 -0.040 0.000 0.896 169 N CB 0.504 38.985 38.487 -0.010 0.000 1.064 169 N HN 0.209 nan 8.380 nan 0.000 0.518 170 R N 1.052 121.541 120.500 -0.019 0.000 3.333 170 R HA -0.159 4.181 4.340 -0.001 0.000 0.256 170 R C 0.774 177.086 176.300 0.021 0.000 1.010 170 R CA 0.137 56.238 56.100 0.002 0.000 0.680 170 R CB -2.165 28.142 30.300 0.011 0.000 1.102 170 R HN 0.305 nan 8.270 nan 0.000 0.440 171 L N 0.108 121.334 121.223 0.005 0.000 2.191 171 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 171 L C 1.090 177.994 176.870 0.057 0.000 1.103 171 L CA 1.360 56.223 54.840 0.039 0.000 0.769 171 L CB -0.379 41.635 42.059 -0.074 0.000 0.908 171 L HN 0.422 nan 8.230 nan 0.000 0.438 172 E N -0.855 119.362 120.200 0.029 0.000 8.480 172 E HA -0.338 4.011 4.350 -0.001 0.000 0.161 172 E C 0.459 177.089 176.600 0.051 0.000 1.461 172 E CA 0.880 57.301 56.400 0.036 0.000 2.546 172 E CB -0.533 29.190 29.700 0.038 0.000 1.386 172 E HN 0.372 nan 8.360 nan 0.000 0.425 173 N N -0.019 118.708 118.700 0.044 0.000 2.244 173 N HA -0.129 4.610 4.740 -0.001 0.000 0.183 173 N C 1.818 177.363 175.510 0.060 0.000 1.016 173 N CA 0.636 53.714 53.050 0.047 0.000 0.866 173 N CB -0.294 38.209 38.487 0.027 0.000 0.980 173 N HN 0.533 nan 8.380 nan 0.000 0.430 174 G N 0.707 109.542 108.800 0.058 0.000 2.469 174 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 174 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 174 G C 1.375 176.329 174.900 0.090 0.000 1.136 174 G CA 1.338 46.473 45.100 0.059 0.000 0.759 174 G HN 0.448 nan 8.290 nan 0.000 0.562 175 S N -0.687 115.107 115.700 0.156 0.000 2.568 175 S HA 0.307 4.776 4.470 -0.001 0.000 0.232 175 S C 1.828 176.644 174.600 0.361 0.000 0.975 175 S CA -0.223 58.122 58.200 0.243 0.000 0.949 175 S CB 0.208 63.625 63.200 0.361 0.000 0.829 175 S HN 0.074 nan 8.310 nan 0.000 0.479 176 M N 1.735 121.497 119.600 0.269 0.000 2.419 176 M HA 0.192 4.672 4.480 -0.001 0.000 0.264 176 M C 1.754 178.271 176.300 0.362 0.000 1.082 176 M CA 0.978 56.478 55.300 0.335 0.000 1.119 176 M CB -1.053 31.702 32.600 0.259 0.000 1.398 176 M HN 0.368 nan 8.290 nan 0.000 0.453 177 K N 0.043 120.565 120.400 0.203 0.000 2.057 177 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 177 K C 2.003 178.707 176.600 0.174 0.000 1.050 177 K CA 1.161 57.565 56.287 0.196 0.000 0.935 177 K CB 0.018 32.530 32.500 0.020 0.000 0.715 177 K HN 0.112 nan 8.250 nan 0.000 0.439 178 E N -0.138 120.107 120.200 0.074 0.000 2.072 178 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 178 E C 1.513 178.023 176.600 -0.151 0.000 0.982 178 E CA 1.144 57.503 56.400 -0.068 0.000 0.803 178 E CB -0.078 29.528 29.700 -0.157 0.000 0.755 178 E HN 0.278 nan 8.360 nan 0.000 0.453 179 W N 0.537 121.825 121.300 -0.019 0.000 2.388 179 W HA -0.062 4.597 4.660 -0.002 0.000 0.294 179 W C 2.340 178.784 176.519 -0.126 0.000 1.212 179 W CA 1.337 58.595 57.345 -0.146 0.000 1.271 179 W CB -0.429 28.987 29.460 -0.073 0.000 1.126 179 W HN 0.126 nan 8.180 nan 0.000 0.535 180 A N 0.482 123.477 122.820 0.291 0.000 1.908 180 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 180 A C 1.860 179.546 177.584 0.171 0.000 1.181 180 A CA 2.054 54.264 52.037 0.288 0.000 0.627 180 A CB -0.685 18.411 19.000 0.159 0.000 0.818 180 A HN 0.326 nan 8.150 nan 0.000 0.445 181 K N -1.050 119.391 120.400 0.068 0.000 2.148 181 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 181 K C 2.013 178.587 176.600 -0.043 0.000 1.050 181 K CA 1.541 57.827 56.287 -0.002 0.000 0.942 181 K CB -0.273 32.209 32.500 -0.031 0.000 0.724 181 K HN 0.483 nan 8.250 nan 0.000 0.446 182 T N 0.778 115.248 114.554 -0.140 0.000 2.777 182 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 182 T C 1.458 176.168 174.700 0.017 0.000 1.040 182 T CA 1.149 63.145 62.100 -0.174 0.000 1.141 182 T CB -0.264 68.319 68.868 -0.475 0.000 0.868 182 T HN 0.165 nan 8.240 nan 0.000 0.444 183 F N 1.346 121.417 119.950 0.202 0.000 2.451 183 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 183 F C 2.685 178.587 175.800 0.170 0.000 1.101 183 F CA 0.477 58.607 58.000 0.217 0.000 1.436 183 F CB -0.281 38.859 39.000 0.233 0.000 1.074 183 F HN 0.177 nan 8.300 nan 0.000 0.553 184 Q N -0.618 119.310 119.800 0.213 0.000 2.245 184 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 184 Q C 2.135 178.128 176.000 -0.013 0.000 0.955 184 Q CA 1.137 56.944 55.803 0.008 0.000 0.870 184 Q CB 0.020 28.668 28.738 -0.151 0.000 0.945 184 Q HN 0.218 nan 8.270 nan 0.000 0.461 185 S N -0.498 115.213 115.700 0.018 0.000 2.470 185 S HA -0.012 4.457 4.470 -0.001 0.000 0.225 185 S C -0.243 174.205 174.600 -0.253 0.000 1.006 185 S CA 0.474 58.601 58.200 -0.121 0.000 0.934 185 S CB 0.115 63.225 63.200 -0.149 0.000 0.778 185 S HN 0.362 nan 8.310 nan 0.000 0.517 186 H N 0.467 119.578 119.070 0.067 0.000 2.541 186 H HA 0.373 4.928 4.556 -0.001 0.000 0.246 186 H C 0.227 175.629 175.328 0.123 0.000 1.341 186 H CA -0.363 55.733 56.048 0.080 0.000 1.469 186 H CB 0.339 30.156 29.762 0.093 0.000 1.472 186 H HN 0.031 nan 8.280 nan 0.000 0.503 187 R N 1.532 122.132 120.500 0.166 0.000 2.363 187 R HA 0.168 4.508 4.340 -0.001 0.000 0.236 187 R C 0.105 176.481 176.300 0.128 0.000 0.966 187 R CA 0.290 56.492 56.100 0.171 0.000 1.100 187 R CB 0.365 30.755 30.300 0.150 0.000 1.125 187 R HN 0.454 nan 8.270 nan 0.000 0.514 188 L N 0.876 122.154 121.223 0.092 0.000 3.168 188 L HA 0.282 4.621 4.340 -0.001 0.000 0.277 188 L C -0.025 176.791 176.870 -0.090 0.000 1.245 188 L CA -0.248 54.596 54.840 0.008 0.000 1.035 188 L CB 0.402 42.445 42.059 -0.026 0.000 1.399 188 L HN 0.103 nan 8.230 nan 0.000 0.580 189 L N -0.206 121.027 121.223 0.016 0.000 2.456 189 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 189 L C 1.190 178.074 176.870 0.023 0.000 1.189 189 L CA 0.386 55.226 54.840 0.000 0.000 0.846 189 L CB 0.977 43.091 42.059 0.091 0.000 1.111 189 L HN 0.283 nan 8.230 nan 0.000 0.475 190 H N -0.229 118.861 119.070 0.034 0.000 2.545 190 H HA 0.160 4.715 4.556 -0.002 0.000 0.283 190 H C -0.152 175.158 175.328 -0.030 0.000 0.997 190 H CA -0.055 55.999 56.048 0.011 0.000 1.269 190 H CB 1.005 30.794 29.762 0.046 0.000 1.451 190 H HN 0.500 nan 8.280 nan 0.000 0.508 191 T N 1.604 116.226 114.554 0.114 0.000 2.848 191 T HA 0.426 4.775 4.350 -0.001 0.000 0.285 191 T C -1.493 173.193 174.700 -0.024 0.000 0.995 191 T CA -0.543 61.568 62.100 0.018 0.000 0.970 191 T CB 2.397 71.285 68.868 0.032 0.000 0.976 191 T HN 0.042 nan 8.240 nan 0.000 0.441 192 V N 4.015 123.879 119.914 -0.084 0.000 2.711 192 V HA 0.703 4.822 4.120 -0.001 0.000 0.304 192 V C -1.860 174.176 176.094 -0.097 0.000 1.097 192 V CA -0.693 61.559 62.300 -0.080 0.000 0.906 192 V CB 1.698 33.440 31.823 -0.136 0.000 1.015 192 V HN 0.816 nan 8.190 nan 0.000 0.427 193 K N 6.992 127.355 120.400 -0.063 0.000 2.579 193 K HA 0.597 4.917 4.320 -0.001 0.000 0.250 193 K C -0.736 175.850 176.600 -0.023 0.000 0.952 193 K CA -0.444 55.815 56.287 -0.047 0.000 0.857 193 K CB 2.004 34.475 32.500 -0.048 0.000 1.123 193 K HN 0.768 nan 8.250 nan 0.000 0.433 194 M N 3.181 122.765 119.600 -0.027 0.000 3.074 194 M HA 0.164 4.644 4.480 -0.001 0.000 0.252 194 M C -0.504 175.790 176.300 -0.009 0.000 1.181 194 M CA -0.568 54.701 55.300 -0.052 0.000 0.771 194 M CB 1.166 33.702 32.600 -0.106 0.000 1.375 194 M HN 0.193 nan 8.290 nan 0.000 0.512 195 V N 2.112 122.048 119.914 0.036 0.000 2.740 195 V HA -0.019 4.101 4.120 -0.001 0.000 0.303 195 V C 1.192 177.306 176.094 0.033 0.000 1.054 195 V CA 0.416 62.750 62.300 0.056 0.000 1.106 195 V CB 0.943 32.827 31.823 0.100 0.000 0.957 195 V HN 0.712 nan 8.190 nan 0.000 0.486 196 Q N 3.719 123.538 119.800 0.032 0.000 2.447 196 Q HA -0.213 4.126 4.340 -0.001 0.000 0.348 196 Q C 0.175 176.168 176.000 -0.012 0.000 1.421 196 Q CA 0.557 56.367 55.803 0.012 0.000 0.978 196 Q CB -0.934 27.805 28.738 0.003 0.000 1.191 196 Q HN 0.867 nan 8.270 nan 0.000 0.371 197 N N -0.673 118.022 118.700 -0.008 0.000 2.235 197 N HA 0.172 4.911 4.740 -0.001 0.000 0.231 197 N C 0.931 176.440 175.510 -0.003 0.000 1.177 197 N CA 0.783 53.819 53.050 -0.024 0.000 0.874 197 N CB 0.791 39.244 38.487 -0.057 0.000 1.097 197 N HN 0.574 nan 8.380 nan 0.000 0.518 198 G N 1.355 110.161 108.800 0.011 0.000 2.187 198 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.261 198 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.261 198 G C 0.240 175.155 174.900 0.025 0.000 1.000 198 G CA 0.085 45.197 45.100 0.020 0.000 0.718 198 G HN 0.388 nan 8.290 nan 0.000 0.519 199 I N 0.540 121.125 120.570 0.025 0.000 2.588 199 I HA 0.260 4.429 4.170 -0.001 0.000 0.283 199 I C 1.286 177.418 176.117 0.026 0.000 1.119 199 I CA -0.054 61.258 61.300 0.020 0.000 1.419 199 I CB 0.405 38.409 38.000 0.007 0.000 1.394 199 I HN 0.116 nan 8.210 nan 0.000 0.562 200 R N 5.944 126.454 120.500 0.017 0.000 2.810 200 R HA 0.356 4.695 4.340 -0.001 0.000 0.245 200 R C -1.727 174.566 176.300 -0.012 0.000 1.168 200 R CA -1.652 54.460 56.100 0.020 0.000 1.096 200 R CB 0.100 30.416 30.300 0.026 0.000 1.259 200 R HN 0.235 nan 8.270 nan 0.000 0.518 201 P HA -0.251 nan 4.420 nan 0.000 0.218 201 P C 0.482 177.760 177.300 -0.037 0.000 1.165 201 P CA 1.645 64.731 63.100 -0.022 0.000 0.922 201 P CB 0.220 31.935 31.700 0.024 0.000 0.794 202 E N -1.024 119.171 120.200 -0.008 0.000 2.110 202 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 202 E C 2.249 178.861 176.600 0.020 0.000 0.988 202 E CA 1.537 57.939 56.400 0.004 0.000 0.804 202 E CB -1.378 28.324 29.700 0.003 0.000 0.745 202 E HN 0.266 nan 8.360 nan 0.000 0.458 203 G N 0.710 109.516 108.800 0.009 0.000 2.453 203 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.215 203 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.215 203 G C 1.527 176.436 174.900 0.015 0.000 1.201 203 G CA 0.779 45.900 45.100 0.035 0.000 0.784 203 G HN 0.137 nan 8.290 nan 0.000 0.545 204 I N 1.069 121.574 120.570 -0.108 0.000 2.208 204 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 204 I C 2.576 178.594 176.117 -0.165 0.000 1.097 204 I CA 1.585 62.732 61.300 -0.256 0.000 1.363 204 I CB -0.398 37.169 38.000 -0.721 0.000 1.051 204 I HN 0.428 nan 8.210 nan 0.000 0.413 205 E N -0.394 119.742 120.200 -0.106 0.000 2.058 205 E HA -0.311 4.038 4.350 -0.001 0.000 0.194 205 E C 2.388 179.010 176.600 0.037 0.000 0.997 205 E CA 1.550 57.927 56.400 -0.039 0.000 0.801 205 E CB -0.274 29.419 29.700 -0.011 0.000 0.746 205 E HN 0.626 nan 8.360 nan 0.000 0.450 206 H N 0.123 119.192 119.070 -0.001 0.000 2.276 206 H HA -0.139 4.416 4.556 -0.001 0.000 0.301 206 H C 2.463 177.847 175.328 0.093 0.000 1.073 206 H CA 1.544 57.621 56.048 0.049 0.000 1.311 206 H CB -0.106 29.692 29.762 0.060 0.000 1.379 206 H HN 0.265 nan 8.280 nan 0.000 0.494 207 L N 1.010 122.310 121.223 0.129 0.000 2.034 207 L HA -0.246 4.093 4.340 -0.001 0.000 0.217 207 L C 2.277 179.208 176.870 0.101 0.000 1.077 207 L CA 1.431 56.362 54.840 0.152 0.000 0.769 207 L CB -0.887 41.263 42.059 0.151 0.000 0.890 207 L HN 0.213 nan 8.230 nan 0.000 0.435 208 L N -0.847 120.405 121.223 0.048 0.000 1.961 208 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 208 L C 2.531 179.407 176.870 0.009 0.000 1.075 208 L CA 1.883 56.764 54.840 0.067 0.000 0.749 208 L CB -1.526 40.563 42.059 0.050 0.000 0.890 208 L HN 0.316 nan 8.230 nan 0.000 0.433 209 L N -0.966 120.228 121.223 -0.049 0.000 2.275 209 L HA -0.167 4.173 4.340 -0.001 0.000 0.215 209 L C 1.951 178.771 176.870 -0.083 0.000 1.119 209 L CA 0.760 55.543 54.840 -0.094 0.000 0.790 209 L CB -0.247 41.767 42.059 -0.075 0.000 0.919 209 L HN 0.290 nan 8.230 nan 0.000 0.443 210 E N -0.863 119.289 120.200 -0.080 0.000 2.490 210 E HA 0.106 4.456 4.350 -0.001 0.000 0.209 210 E C 1.233 177.962 176.600 0.215 0.000 0.971 210 E CA 0.492 56.887 56.400 -0.007 0.000 0.988 210 E CB 0.728 30.150 29.700 -0.464 0.000 1.029 210 E HN 0.278 nan 8.360 nan 0.000 0.496 211 G N -0.294 108.636 108.800 0.217 0.000 2.487 211 G HA2 0.042 4.001 3.960 -0.001 0.000 0.212 211 G HA3 0.042 4.001 3.960 -0.001 0.000 0.212 211 G C 0.771 175.881 174.900 0.351 0.000 1.988 211 G CA -0.165 45.181 45.100 0.411 0.000 0.724 211 G HN 0.071 nan 8.290 nan 0.000 0.755 212 L N 2.135 123.442 121.223 0.141 0.000 2.197 212 L HA -0.086 4.253 4.340 -0.001 0.000 0.215 212 L C 3.194 180.292 176.870 0.379 0.000 1.095 212 L CA 1.734 56.631 54.840 0.094 0.000 0.764 212 L CB -1.536 40.546 42.059 0.038 0.000 0.897 212 L HN 0.387 nan 8.230 nan 0.000 0.436 213 A N -1.928 121.001 122.820 0.182 0.000 2.131 213 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 213 A C 1.920 179.393 177.584 -0.186 0.000 1.158 213 A CA 1.123 53.096 52.037 -0.106 0.000 0.665 213 A CB -0.699 18.102 19.000 -0.333 0.000 0.795 213 A HN 0.480 nan 8.150 nan 0.000 0.460 214 Y N -1.850 118.534 120.300 0.140 0.000 2.500 214 Y HA 0.065 4.614 4.550 -0.001 0.000 0.270 214 Y C 0.981 176.975 175.900 0.156 0.000 1.134 214 Y CA -0.238 57.934 58.100 0.119 0.000 1.293 214 Y CB 0.115 38.643 38.460 0.112 0.000 1.063 214 Y HN 0.235 nan 8.280 nan 0.000 0.534 215 C N 1.998 121.495 119.300 0.328 0.000 2.615 215 C HA 0.072 4.532 4.460 -0.001 0.000 0.503 215 C C 1.494 176.669 174.990 0.308 0.000 1.039 215 C CA -0.500 58.679 59.018 0.269 0.000 1.226 215 C CB -1.682 26.163 27.740 0.174 0.000 1.447 215 C HN 0.538 nan 8.230 nan 0.000 0.572 216 Q N 0.470 120.420 119.800 0.250 0.000 2.439 216 Q HA -0.129 4.210 4.340 -0.001 0.000 0.211 216 Q C 1.584 177.717 176.000 0.222 0.000 0.978 216 Q CA 1.039 56.981 55.803 0.232 0.000 0.897 216 Q CB 0.173 28.997 28.738 0.143 0.000 0.956 216 Q HN 0.730 nan 8.270 nan 0.000 0.483 217 E N 0.039 120.363 120.200 0.206 0.000 2.481 217 E HA 0.036 4.386 4.350 -0.001 0.000 0.198 217 E C -0.193 176.539 176.600 0.219 0.000 1.027 217 E CA -0.256 56.274 56.400 0.217 0.000 0.900 217 E CB 0.341 30.193 29.700 0.253 0.000 0.993 217 E HN 0.174 nan 8.360 nan 0.000 0.482 218 L N 1.792 123.090 121.223 0.125 0.000 2.615 218 L HA -0.132 4.207 4.340 -0.001 0.000 0.284 218 L C 1.041 177.882 176.870 -0.049 0.000 1.237 218 L CA 1.165 55.980 54.840 -0.042 0.000 0.905 218 L CB 0.429 42.253 42.059 -0.392 0.000 1.149 218 L HN -0.129 nan 8.230 nan 0.000 0.499 219 K N 2.449 122.814 120.400 -0.058 0.000 2.380 219 K HA 0.290 4.609 4.320 -0.001 0.000 0.200 219 K C -0.669 175.879 176.600 -0.086 0.000 1.201 219 K CA 0.064 56.310 56.287 -0.069 0.000 0.916 219 K CB 0.742 33.184 32.500 -0.098 0.000 1.187 219 K HN 0.394 nan 8.250 nan 0.000 0.498 220 V N 2.445 122.299 119.914 -0.101 0.000 2.540 220 V HA 0.402 4.522 4.120 -0.001 0.000 0.302 220 V C -1.418 174.574 176.094 -0.171 0.000 1.035 220 V CA -0.915 61.321 62.300 -0.106 0.000 0.873 220 V CB 1.815 33.599 31.823 -0.065 0.000 0.992 220 V HN 0.064 nan 8.190 nan 0.000 0.428 221 L N 4.159 125.272 121.223 -0.183 0.000 2.482 221 L HA 0.735 5.074 4.340 -0.001 0.000 0.269 221 L C -1.427 175.372 176.870 -0.120 0.000 0.967 221 L CA 0.050 54.755 54.840 -0.225 0.000 0.851 221 L CB 1.858 43.672 42.059 -0.409 0.000 1.242 221 L HN 0.666 nan 8.230 nan 0.000 0.404 222 D N 4.894 125.243 120.400 -0.085 0.000 2.620 222 D HA 0.392 5.031 4.640 -0.001 0.000 0.252 222 D C -0.333 175.968 176.300 0.001 0.000 1.207 222 D CA -0.100 53.880 54.000 -0.035 0.000 0.884 222 D CB 1.536 42.316 40.800 -0.035 0.000 1.262 222 D HN 0.674 nan 8.370 nan 0.000 0.552 223 L N 3.138 124.390 121.223 0.047 0.000 3.066 223 L HA 0.227 4.566 4.340 -0.001 0.000 0.265 223 L C 1.035 177.972 176.870 0.113 0.000 1.232 223 L CA -0.342 54.569 54.840 0.120 0.000 1.031 223 L CB 0.285 42.516 42.059 0.286 0.000 1.379 223 L HN 0.358 nan 8.230 nan 0.000 0.563 224 Q N 1.459 121.289 119.800 0.049 0.000 2.310 224 Q HA -0.192 4.147 4.340 -0.001 0.000 0.315 224 Q C 0.092 176.122 176.000 0.050 0.000 1.081 224 Q CA 0.842 56.664 55.803 0.032 0.000 0.981 224 Q CB 0.322 29.071 28.738 0.018 0.000 1.184 224 Q HN 0.237 nan 8.270 nan 0.000 0.389 225 D N 1.617 122.041 120.400 0.040 0.000 2.800 225 D HA -0.168 4.471 4.640 -0.001 0.000 0.232 225 D C -1.069 175.275 176.300 0.073 0.000 1.137 225 D CA 0.884 54.908 54.000 0.040 0.000 0.718 225 D CB -0.849 39.959 40.800 0.013 0.000 1.084 225 D HN 0.668 nan 8.370 nan 0.000 0.432 226 N N -1.269 117.515 118.700 0.139 0.000 2.992 226 N HA 0.537 5.276 4.740 -0.001 0.000 0.338 226 N C -0.436 175.203 175.510 0.214 0.000 1.376 226 N CA -0.162 52.988 53.050 0.167 0.000 0.778 226 N CB 0.709 39.325 38.487 0.215 0.000 1.232 226 N HN -0.056 nan 8.380 nan 0.000 0.581 227 T N 0.978 115.674 114.554 0.236 0.000 2.930 227 T HA 0.391 4.740 4.350 -0.001 0.000 0.313 227 T C 0.156 175.041 174.700 0.309 0.000 1.019 227 T CA -0.347 61.898 62.100 0.240 0.000 1.004 227 T CB 0.454 69.401 68.868 0.131 0.000 0.987 227 T HN 0.205 nan 8.240 nan 0.000 0.456 228 F N 2.140 122.128 119.950 0.064 0.000 2.164 228 F HA 0.133 4.659 4.527 -0.002 0.000 0.287 228 F C 2.053 177.902 175.800 0.081 0.000 1.086 228 F CA 1.215 59.258 58.000 0.073 0.000 1.249 228 F CB -0.597 38.452 39.000 0.081 0.000 1.059 228 F HN 0.812 nan 8.300 nan 0.000 0.490 229 T N -2.367 112.368 114.554 0.302 0.000 0.541 229 T HA -0.418 3.931 4.350 -0.001 0.000 0.774 229 T C 1.072 175.930 174.700 0.264 0.000 0.992 229 T CA 1.037 63.266 62.100 0.215 0.000 4.077 229 T CB -1.425 67.538 68.868 0.159 0.000 2.303 229 T HN 0.610 nan 8.240 nan 0.000 0.398 230 H N -0.115 119.015 119.070 0.100 0.000 2.387 230 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 230 H C 2.330 177.707 175.328 0.081 0.000 1.090 230 H CA 1.596 57.696 56.048 0.087 0.000 1.332 230 H CB -0.110 29.689 29.762 0.061 0.000 1.386 230 H HN 0.377 nan 8.280 nan 0.000 0.516 231 L N 0.296 121.571 121.223 0.087 0.000 1.989 231 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 231 L C 2.756 179.626 176.870 -0.000 0.000 1.071 231 L CA 2.097 56.926 54.840 -0.018 0.000 0.749 231 L CB -1.049 41.009 42.059 -0.000 0.000 0.890 231 L HN 0.364 nan 8.230 nan 0.000 0.431 232 G N -2.314 106.505 108.800 0.031 0.000 2.422 232 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 232 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 232 G C 1.636 176.642 174.900 0.178 0.000 1.146 232 G CA 0.881 45.943 45.100 -0.063 0.000 0.769 232 G HN 0.451 nan 8.290 nan 0.000 0.547 233 S N 0.828 116.724 115.700 0.327 0.000 2.382 233 S HA -0.101 4.368 4.470 -0.001 0.000 0.228 233 S C 2.719 177.435 174.600 0.194 0.000 1.027 233 S CA 1.410 59.810 58.200 0.334 0.000 0.991 233 S CB -0.191 63.199 63.200 0.317 0.000 0.823 233 S HN 0.374 nan 8.310 nan 0.000 0.469 234 S N 1.411 117.172 115.700 0.102 0.000 2.406 234 S HA 0.064 4.533 4.470 -0.001 0.000 0.228 234 S C 2.213 176.808 174.600 -0.007 0.000 1.020 234 S CA 0.784 58.991 58.200 0.012 0.000 0.965 234 S CB -0.361 62.766 63.200 -0.122 0.000 0.798 234 S HN 0.594 nan 8.310 nan 0.000 0.488 235 A N 1.434 124.252 122.820 -0.002 0.000 1.898 235 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 235 A C 2.086 179.663 177.584 -0.011 0.000 1.181 235 A CA 1.211 53.233 52.037 -0.026 0.000 0.620 235 A CB -0.659 18.317 19.000 -0.039 0.000 0.819 235 A HN 0.423 nan 8.150 nan 0.000 0.442 236 L N -0.198 121.075 121.223 0.083 0.000 2.093 236 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 236 L C 2.606 179.465 176.870 -0.018 0.000 1.085 236 L CA 2.121 57.035 54.840 0.123 0.000 0.755 236 L CB -0.812 41.430 42.059 0.304 0.000 0.904 236 L HN 0.330 nan 8.230 nan 0.000 0.435 237 A N -0.344 122.467 122.820 -0.015 0.000 1.933 237 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 237 A C 2.268 179.769 177.584 -0.138 0.000 1.175 237 A CA 2.079 54.070 52.037 -0.078 0.000 0.628 237 A CB -0.823 18.165 19.000 -0.021 0.000 0.814 237 A HN 0.517 nan 8.150 nan 0.000 0.444 238 I N -0.684 119.808 120.570 -0.129 0.000 2.439 238 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 238 I C 2.763 178.720 176.117 -0.266 0.000 1.139 238 I CA 0.848 62.049 61.300 -0.165 0.000 1.438 238 I CB -0.145 37.776 38.000 -0.133 0.000 1.085 238 I HN 0.354 nan 8.210 nan 0.000 0.427 239 A N 0.652 123.271 122.820 -0.336 0.000 1.975 239 A HA -0.015 4.304 4.320 -0.001 0.000 0.215 239 A C 2.226 179.248 177.584 -0.937 0.000 1.170 239 A CA 0.571 52.244 52.037 -0.607 0.000 0.656 239 A CB -0.565 18.086 19.000 -0.581 0.000 0.821 239 A HN 0.316 nan 8.150 nan 0.000 0.449 240 L N 0.273 121.102 121.223 -0.658 0.000 2.137 240 L HA -0.279 4.060 4.340 -0.001 0.000 0.213 240 L C 2.457 179.080 176.870 -0.412 0.000 1.085 240 L CA 2.051 56.585 54.840 -0.511 0.000 0.760 240 L CB -0.419 41.419 42.059 -0.369 0.000 0.893 240 L HN 0.622 nan 8.230 nan 0.000 0.434 241 K N -1.281 118.899 120.400 -0.368 0.000 2.574 241 K HA -0.023 4.296 4.320 -0.001 0.000 0.193 241 K C 1.415 177.852 176.600 -0.271 0.000 1.035 241 K CA 1.050 57.191 56.287 -0.244 0.000 0.982 241 K CB -0.027 32.359 32.500 -0.189 0.000 0.795 241 K HN 0.062 nan 8.250 nan 0.000 0.491 242 S N 0.307 115.709 115.700 -0.496 0.000 2.535 242 S HA 0.096 4.566 4.470 -0.001 0.000 0.214 242 S C -0.578 173.876 174.600 -0.242 0.000 0.980 242 S CA -0.455 57.473 58.200 -0.453 0.000 0.907 242 S CB 0.094 62.901 63.200 -0.655 0.000 0.790 242 S HN 0.403 nan 8.310 nan 0.000 0.510 243 W N 2.067 123.350 121.300 -0.028 0.000 2.149 243 W HA 0.396 5.058 4.660 0.002 0.000 0.291 243 W C -2.662 173.863 176.519 0.009 0.000 0.875 243 W CA -2.907 54.435 57.345 -0.005 0.000 1.885 243 W CB -0.860 28.596 29.460 -0.006 0.000 2.062 243 W HN 0.131 nan 8.180 nan 0.000 0.391 244 P HA -0.190 nan 4.420 nan 0.000 0.218 244 P C 0.806 178.176 177.300 0.117 0.000 1.146 244 P CA 1.860 65.029 63.100 0.115 0.000 0.820 244 P CB 0.364 32.113 31.700 0.082 0.000 0.778 245 N N -1.046 117.731 118.700 0.128 0.000 2.328 245 N HA 0.098 4.837 4.740 -0.001 0.000 0.247 245 N C 0.048 175.606 175.510 0.080 0.000 1.165 245 N CA -0.348 52.753 53.050 0.084 0.000 0.873 245 N CB 0.048 38.566 38.487 0.051 0.000 1.125 245 N HN 0.123 nan 8.380 nan 0.000 0.513 246 L N 1.064 122.366 121.223 0.131 0.000 2.490 246 L HA 0.047 4.387 4.340 -0.001 0.000 0.274 246 L C 1.146 178.062 176.870 0.077 0.000 1.201 246 L CA 0.711 55.612 54.840 0.102 0.000 0.869 246 L CB 0.644 42.822 42.059 0.197 0.000 1.123 246 L HN -0.058 nan 8.230 nan 0.000 0.484 247 R N 1.517 122.037 120.500 0.034 0.000 2.412 247 R HA 0.305 4.645 4.340 -0.001 0.000 0.212 247 R C -0.457 175.863 176.300 0.033 0.000 0.878 247 R CA 0.120 56.239 56.100 0.032 0.000 1.022 247 R CB 0.360 30.664 30.300 0.007 0.000 1.265 247 R HN 0.725 nan 8.270 nan 0.000 0.620 248 E N 0.615 120.822 120.200 0.012 0.000 2.263 248 E HA 0.311 4.660 4.350 -0.001 0.000 0.268 248 E C -1.702 174.900 176.600 0.004 0.000 0.884 248 E CA -0.758 55.645 56.400 0.006 0.000 0.766 248 E CB 1.459 31.145 29.700 -0.023 0.000 1.196 248 E HN -0.123 nan 8.360 nan 0.000 0.416 249 L N 4.305 125.552 121.223 0.040 0.000 2.377 249 L HA 0.602 4.942 4.340 -0.001 0.000 0.270 249 L C -0.623 176.270 176.870 0.038 0.000 0.991 249 L CA -0.193 54.682 54.840 0.059 0.000 0.851 249 L CB 1.530 43.696 42.059 0.178 0.000 1.218 249 L HN 0.582 nan 8.230 nan 0.000 0.420 250 G N 5.482 114.285 108.800 0.005 0.000 2.377 250 G HA2 0.529 4.488 3.960 -0.001 0.000 0.316 250 G HA3 0.529 4.488 3.960 -0.001 0.000 0.316 250 G C -0.206 174.686 174.900 -0.013 0.000 1.115 250 G CA -0.304 44.793 45.100 -0.004 0.000 0.952 250 G HN 0.612 nan 8.290 nan 0.000 0.441 251 L N 2.600 123.806 121.223 -0.027 0.000 3.288 251 L HA 0.215 4.554 4.340 -0.001 0.000 0.293 251 L C 0.699 177.526 176.870 -0.073 0.000 1.294 251 L CA -0.438 54.340 54.840 -0.103 0.000 1.006 251 L CB -0.093 41.870 42.059 -0.160 0.000 1.407 251 L HN 0.471 nan 8.230 nan 0.000 0.592 252 N N 0.866 119.558 118.700 -0.013 0.000 2.479 252 N HA 0.018 4.757 4.740 -0.001 0.000 0.257 252 N C -0.292 175.234 175.510 0.027 0.000 1.232 252 N CA -0.167 52.904 53.050 0.035 0.000 0.920 252 N CB 0.383 38.903 38.487 0.056 0.000 1.105 252 N HN 0.149 nan 8.380 nan 0.000 0.444 253 D N 0.176 120.620 120.400 0.074 0.000 2.945 253 D HA -0.170 4.469 4.640 -0.001 0.000 0.225 253 D C -0.075 176.241 176.300 0.026 0.000 1.158 253 D CA 0.553 54.575 54.000 0.038 0.000 0.805 253 D CB -1.719 39.064 40.800 -0.028 0.000 1.098 253 D HN 0.475 nan 8.370 nan 0.000 0.426 254 C N 0.037 119.332 119.300 -0.007 0.000 2.791 254 C HA 0.212 4.671 4.460 -0.001 0.000 0.270 254 C C 1.531 176.542 174.990 0.035 0.000 1.257 254 C CA -0.295 58.703 59.018 -0.034 0.000 1.699 254 C CB -0.966 26.565 27.740 -0.348 0.000 1.904 254 C HN 0.600 nan 8.230 nan 0.000 0.603 255 L N 0.162 121.418 121.223 0.054 0.000 3.762 255 L HA -0.269 4.071 4.340 -0.001 0.000 0.460 255 L C 1.259 178.181 176.870 0.086 0.000 1.255 255 L CA -0.155 54.732 54.840 0.080 0.000 0.783 255 L CB -1.563 40.554 42.059 0.097 0.000 1.600 255 L HN 0.494 nan 8.230 nan 0.000 0.862 256 L N -0.098 121.148 121.223 0.038 0.000 2.127 256 L HA -0.147 4.193 4.340 -0.001 0.000 0.211 256 L C 1.428 178.354 176.870 0.093 0.000 1.089 256 L CA 1.444 56.318 54.840 0.055 0.000 0.757 256 L CB -0.220 41.842 42.059 0.005 0.000 0.899 256 L HN 0.973 nan 8.230 nan 0.000 0.434 257 S N -3.114 112.627 115.700 0.068 0.000 3.425 257 S HA -0.146 4.324 4.470 -0.001 0.000 0.815 257 S C 0.552 175.169 174.600 0.028 0.000 1.102 257 S CA -0.225 58.006 58.200 0.051 0.000 1.114 257 S CB -0.738 62.494 63.200 0.054 0.000 0.716 257 S HN 0.294 nan 8.310 nan 0.000 0.321 258 A N 2.654 125.481 122.820 0.011 0.000 1.877 258 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 258 A C 2.269 179.837 177.584 -0.027 0.000 1.186 258 A CA 1.735 53.774 52.037 0.003 0.000 0.620 258 A CB -0.708 18.294 19.000 0.003 0.000 0.822 258 A HN 0.891 nan 8.150 nan 0.000 0.443 259 R N -0.815 119.633 120.500 -0.086 0.000 2.115 259 R HA -0.047 4.293 4.340 -0.001 0.000 0.230 259 R C 2.333 178.541 176.300 -0.154 0.000 1.111 259 R CA 0.956 56.954 56.100 -0.171 0.000 0.976 259 R CB -0.544 29.552 30.300 -0.341 0.000 0.870 259 R HN 0.510 nan 8.270 nan 0.000 0.445 260 G N 1.273 110.024 108.800 -0.081 0.000 2.404 260 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.215 260 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.215 260 G C 1.625 176.580 174.900 0.091 0.000 1.174 260 G CA 0.704 45.856 45.100 0.087 0.000 0.780 260 G HN 0.374 nan 8.290 nan 0.000 0.537 261 A N 1.288 124.145 122.820 0.062 0.000 1.908 261 A HA 0.185 4.504 4.320 -0.001 0.000 0.218 261 A C 2.818 180.445 177.584 0.070 0.000 1.181 261 A CA 2.416 54.495 52.037 0.070 0.000 0.627 261 A CB -0.847 18.186 19.000 0.056 0.000 0.818 261 A HN 0.829 nan 8.150 nan 0.000 0.445 262 A N -0.219 122.626 122.820 0.042 0.000 1.902 262 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 262 A C 2.497 180.115 177.584 0.057 0.000 1.181 262 A CA 2.160 54.220 52.037 0.037 0.000 0.623 262 A CB -0.987 18.019 19.000 0.011 0.000 0.818 262 A HN 1.102 nan 8.150 nan 0.000 0.443 263 A N -0.677 122.184 122.820 0.068 0.000 1.933 263 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 263 A C 2.216 179.845 177.584 0.074 0.000 1.175 263 A CA 1.748 53.835 52.037 0.083 0.000 0.628 263 A CB -0.783 18.298 19.000 0.135 0.000 0.814 263 A HN 0.379 nan 8.150 nan 0.000 0.444 264 V N -0.656 119.315 119.914 0.095 0.000 2.323 264 V HA -0.186 3.933 4.120 -0.001 0.000 0.244 264 V C 2.530 178.732 176.094 0.179 0.000 1.041 264 V CA 1.788 64.144 62.300 0.092 0.000 1.025 264 V CB -0.681 31.230 31.823 0.147 0.000 0.656 264 V HN 0.345 nan 8.190 nan 0.000 0.451 265 V N 0.280 120.323 119.914 0.215 0.000 2.407 265 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 265 V C 2.399 178.607 176.094 0.189 0.000 1.055 265 V CA 2.295 64.748 62.300 0.254 0.000 1.049 265 V CB -0.578 31.320 31.823 0.125 0.000 0.662 265 V HN 0.631 nan 8.190 nan 0.000 0.455 266 D N -0.109 120.355 120.400 0.108 0.000 2.144 266 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 266 D C 2.188 178.519 176.300 0.052 0.000 0.978 266 D CA 1.454 55.495 54.000 0.068 0.000 0.833 266 D CB 0.236 41.063 40.800 0.044 0.000 0.961 266 D HN 0.422 nan 8.370 nan 0.000 0.470 267 A N 0.171 123.001 122.820 0.016 0.000 1.858 267 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 267 A C 2.193 179.742 177.584 -0.058 0.000 1.190 267 A CA 0.986 52.980 52.037 -0.072 0.000 0.617 267 A CB -1.264 17.627 19.000 -0.181 0.000 0.827 267 A HN 0.259 nan 8.150 nan 0.000 0.443 268 F N 0.449 120.413 119.950 0.023 0.000 2.154 268 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 268 F C 2.988 178.799 175.800 0.017 0.000 1.087 268 F CA 1.612 59.628 58.000 0.027 0.000 1.274 268 F CB -0.192 38.829 39.000 0.035 0.000 1.009 268 F HN 0.310 nan 8.300 nan 0.000 0.485 269 S N 0.051 115.870 115.700 0.197 0.000 2.400 269 S HA -0.212 4.257 4.470 -0.001 0.000 0.232 269 S C 1.786 176.427 174.600 0.068 0.000 1.025 269 S CA 1.470 59.736 58.200 0.110 0.000 0.993 269 S CB -0.253 62.993 63.200 0.076 0.000 0.808 269 S HN 0.402 nan 8.310 nan 0.000 0.478 270 K N 0.106 120.534 120.400 0.046 0.000 2.379 270 K HA 0.298 4.618 4.320 -0.001 0.000 0.194 270 K C 0.256 176.866 176.600 0.017 0.000 1.031 270 K CA -0.074 56.224 56.287 0.019 0.000 1.037 270 K CB 0.093 32.590 32.500 -0.005 0.000 0.824 270 K HN 0.365 nan 8.250 nan 0.000 0.516 271 L N 1.677 122.922 121.223 0.036 0.000 2.436 271 L HA 0.120 4.460 4.340 -0.001 0.000 0.265 271 L C 0.295 177.195 176.870 0.051 0.000 1.168 271 L CA 0.088 54.951 54.840 0.038 0.000 0.815 271 L CB 0.604 42.704 42.059 0.068 0.000 1.109 271 L HN 0.129 nan 8.230 nan 0.000 0.462 272 E N 1.060 121.284 120.200 0.041 0.000 2.263 272 E HA 0.266 4.615 4.350 -0.001 0.000 0.264 272 E C -0.696 175.933 176.600 0.047 0.000 0.923 272 E CA -0.928 55.496 56.400 0.040 0.000 0.802 272 E CB 1.196 30.911 29.700 0.025 0.000 1.228 272 E HN 0.498 nan 8.360 nan 0.000 0.417 273 N N 1.148 119.874 118.700 0.044 0.000 2.705 273 N HA -0.202 4.537 4.740 -0.001 0.000 0.255 273 N C -0.723 174.823 175.510 0.061 0.000 1.008 273 N CA 0.788 53.865 53.050 0.045 0.000 0.742 273 N CB -1.307 37.203 38.487 0.038 0.000 0.906 273 N HN 0.491 nan 8.380 nan 0.000 0.541 274 I N -0.054 120.560 120.570 0.073 0.000 2.452 274 I HA 0.114 4.283 4.170 -0.001 0.000 0.287 274 I C 1.622 177.784 176.117 0.076 0.000 1.079 274 I CA 0.298 61.657 61.300 0.099 0.000 1.387 274 I CB 0.903 38.980 38.000 0.127 0.000 1.404 274 I HN 0.271 nan 8.210 nan 0.000 0.522 275 G N 6.802 115.649 108.800 0.078 0.000 3.575 275 G HA2 0.171 4.130 3.960 -0.001 0.000 0.273 275 G HA3 0.171 4.130 3.960 -0.001 0.000 0.273 275 G C 0.177 175.112 174.900 0.059 0.000 1.053 275 G CA -0.303 44.831 45.100 0.056 0.000 0.803 275 G HN 0.411 nan 8.290 nan 0.000 0.528 276 L N 0.553 121.825 121.223 0.081 0.000 2.559 276 L HA 0.106 4.445 4.340 -0.001 0.000 0.282 276 L C 1.236 178.132 176.870 0.043 0.000 1.232 276 L CA 0.908 55.795 54.840 0.078 0.000 0.885 276 L CB 0.787 42.901 42.059 0.091 0.000 1.131 276 L HN 0.240 nan 8.230 nan 0.000 0.498 277 Q N 1.445 121.273 119.800 0.046 0.000 2.391 277 Q HA 0.158 4.497 4.340 -0.001 0.000 0.243 277 Q C -0.235 175.817 176.000 0.087 0.000 0.874 277 Q CA 0.595 56.426 55.803 0.046 0.000 0.950 277 Q CB 0.883 29.652 28.738 0.051 0.000 1.103 277 Q HN 0.792 nan 8.270 nan 0.000 0.544 278 T N -0.555 114.050 114.554 0.085 0.000 2.991 278 T HA 0.515 4.864 4.350 -0.001 0.000 0.303 278 T C -1.909 172.825 174.700 0.057 0.000 1.015 278 T CA -0.682 61.484 62.100 0.111 0.000 1.007 278 T CB 1.372 70.294 68.868 0.090 0.000 1.034 278 T HN -0.000 nan 8.240 nan 0.000 0.446 279 L N 4.771 126.025 121.223 0.052 0.000 2.372 279 L HA 0.637 4.976 4.340 -0.001 0.000 0.273 279 L C -0.467 176.424 176.870 0.036 0.000 0.989 279 L CA -0.452 54.401 54.840 0.022 0.000 0.841 279 L CB 1.248 43.277 42.059 -0.051 0.000 1.225 279 L HN 0.719 nan 8.230 nan 0.000 0.414 280 R N 6.363 126.882 120.500 0.031 0.000 2.215 280 R HA 0.492 4.831 4.340 -0.001 0.000 0.336 280 R C -0.432 175.886 176.300 0.031 0.000 0.996 280 R CA -0.355 55.763 56.100 0.030 0.000 0.847 280 R CB 0.954 31.261 30.300 0.012 0.000 1.127 280 R HN 0.666 nan 8.270 nan 0.000 0.465 281 L N 2.631 123.879 121.223 0.041 0.000 3.288 281 L HA 0.208 4.547 4.340 -0.001 0.000 0.293 281 L C 0.252 177.149 176.870 0.046 0.000 1.294 281 L CA -0.168 54.696 54.840 0.039 0.000 1.006 281 L CB 0.495 42.583 42.059 0.047 0.000 1.407 281 L HN 0.497 nan 8.230 nan 0.000 0.592 282 Q N -0.381 119.455 119.800 0.060 0.000 2.524 282 Q HA 0.044 4.383 4.340 -0.001 0.000 0.246 282 Q C -0.409 175.672 176.000 0.135 0.000 1.063 282 Q CA -0.174 55.665 55.803 0.060 0.000 0.945 282 Q CB 0.212 29.052 28.738 0.171 0.000 1.292 282 Q HN 0.132 nan 8.270 nan 0.000 0.518 283 Y N 0.493 120.787 120.300 -0.011 0.000 2.976 283 Y HA -0.291 4.258 4.550 -0.001 0.000 0.209 283 Y C 0.377 176.274 175.900 -0.006 0.000 1.200 283 Y CA 0.329 58.421 58.100 -0.013 0.000 0.840 283 Y CB -1.466 36.986 38.460 -0.013 0.000 1.185 283 Y HN 0.571 nan 8.280 nan 0.000 0.445 284 N N 0.722 119.471 118.700 0.082 0.000 2.197 284 N HA 0.047 4.786 4.740 -0.001 0.000 0.228 284 N C 0.119 175.663 175.510 0.057 0.000 1.212 284 N CA 0.528 53.617 53.050 0.064 0.000 0.883 284 N CB 0.436 38.944 38.487 0.036 0.000 1.107 284 N HN 0.610 nan 8.380 nan 0.000 0.519 285 E N 0.354 120.584 120.200 0.050 0.000 2.791 285 E HA -0.200 4.149 4.350 -0.001 0.000 0.271 285 E C -0.337 176.298 176.600 0.057 0.000 1.044 285 E CA 0.409 56.836 56.400 0.045 0.000 0.814 285 E CB -1.781 27.947 29.700 0.047 0.000 1.400 285 E HN 0.449 nan 8.360 nan 0.000 0.423 286 I N 1.306 121.923 120.570 0.078 0.000 2.588 286 I HA 0.036 4.205 4.170 -0.001 0.000 0.283 286 I C 1.018 177.227 176.117 0.154 0.000 1.119 286 I CA 0.651 62.014 61.300 0.104 0.000 1.419 286 I CB 0.468 38.541 38.000 0.122 0.000 1.394 286 I HN 0.067 nan 8.210 nan 0.000 0.562 287 E N 4.070 124.330 120.200 0.100 0.000 2.212 287 E HA 0.171 4.520 4.350 -0.001 0.000 0.270 287 E C 0.750 177.371 176.600 0.036 0.000 0.956 287 E CA -0.759 55.701 56.400 0.101 0.000 0.825 287 E CB 1.620 31.351 29.700 0.052 0.000 1.167 287 E HN 0.491 nan 8.360 nan 0.000 0.400 288 L N 2.514 123.758 121.223 0.035 0.000 2.054 288 L HA -0.318 4.021 4.340 -0.001 0.000 0.220 288 L C 0.831 177.629 176.870 -0.121 0.000 1.081 288 L CA 2.311 57.091 54.840 -0.099 0.000 0.780 288 L CB -0.671 41.375 42.059 -0.022 0.000 0.893 288 L HN 0.688 nan 8.230 nan 0.000 0.438 289 D N 0.016 120.381 120.400 -0.058 0.000 2.104 289 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 289 D C 2.267 178.529 176.300 -0.063 0.000 0.994 289 D CA 1.772 55.740 54.000 -0.054 0.000 0.830 289 D CB -0.137 40.646 40.800 -0.028 0.000 0.959 289 D HN 0.529 nan 8.370 nan 0.000 0.452 290 A N 0.315 123.105 122.820 -0.051 0.000 1.898 290 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 290 A C 2.360 179.894 177.584 -0.082 0.000 1.181 290 A CA 1.068 53.080 52.037 -0.040 0.000 0.620 290 A CB -0.750 18.245 19.000 -0.009 0.000 0.819 290 A HN 0.155 nan 8.150 nan 0.000 0.442 291 V N 0.299 120.119 119.914 -0.157 0.000 2.490 291 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 291 V C 2.620 178.580 176.094 -0.222 0.000 1.061 291 V CA 2.022 64.166 62.300 -0.261 0.000 1.064 291 V CB -0.893 30.573 31.823 -0.595 0.000 0.670 291 V HN 0.489 nan 8.190 nan 0.000 0.461 292 R N 0.683 121.074 120.500 -0.182 0.000 2.070 292 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 292 R C 2.537 178.774 176.300 -0.105 0.000 1.138 292 R CA 2.178 58.194 56.100 -0.141 0.000 0.936 292 R CB -1.196 29.040 30.300 -0.106 0.000 0.839 292 R HN 0.708 nan 8.270 nan 0.000 0.429 293 T N 1.134 115.642 114.554 -0.076 0.000 2.759 293 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 293 T C 1.932 176.601 174.700 -0.050 0.000 1.042 293 T CA 1.149 63.220 62.100 -0.048 0.000 1.140 293 T CB -0.406 68.449 68.868 -0.023 0.000 0.864 293 T HN 0.100 nan 8.240 nan 0.000 0.455 294 L N 1.512 122.698 121.223 -0.063 0.000 2.042 294 L HA 0.022 4.361 4.340 -0.001 0.000 0.210 294 L C 2.455 179.269 176.870 -0.095 0.000 1.076 294 L CA 1.793 56.592 54.840 -0.069 0.000 0.749 294 L CB -0.794 41.218 42.059 -0.078 0.000 0.893 294 L HN 0.138 nan 8.230 nan 0.000 0.432 295 K N -1.009 119.319 120.400 -0.120 0.000 2.032 295 K HA -0.239 4.081 4.320 -0.001 0.000 0.209 295 K C 2.128 178.658 176.600 -0.118 0.000 1.048 295 K CA 2.112 58.313 56.287 -0.144 0.000 0.927 295 K CB -0.510 31.892 32.500 -0.164 0.000 0.712 295 K HN 0.556 nan 8.250 nan 0.000 0.441 296 T N -0.502 113.998 114.554 -0.089 0.000 2.951 296 T HA -0.030 4.319 4.350 -0.001 0.000 0.268 296 T C 1.907 176.580 174.700 -0.045 0.000 1.073 296 T CA 1.082 63.143 62.100 -0.066 0.000 1.134 296 T CB -0.003 68.834 68.868 -0.052 0.000 0.884 296 T HN 0.046 nan 8.240 nan 0.000 0.479 297 V N 1.138 121.029 119.914 -0.039 0.000 2.453 297 V HA 0.026 4.146 4.120 -0.001 0.000 0.247 297 V C 2.577 178.655 176.094 -0.027 0.000 1.048 297 V CA 1.420 63.711 62.300 -0.015 0.000 1.049 297 V CB -0.435 31.391 31.823 0.005 0.000 0.672 297 V HN 0.554 nan 8.190 nan 0.000 0.457 298 I N 0.239 120.777 120.570 -0.053 0.000 2.394 298 I HA -0.197 3.972 4.170 -0.001 0.000 0.251 298 I C 2.259 178.364 176.117 -0.020 0.000 1.136 298 I CA 1.760 63.037 61.300 -0.038 0.000 1.425 298 I CB -0.338 37.637 38.000 -0.043 0.000 1.079 298 I HN 0.385 nan 8.210 nan 0.000 0.425 299 D N 1.071 121.442 120.400 -0.049 0.000 2.084 299 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 299 D C 2.078 178.368 176.300 -0.017 0.000 0.985 299 D CA 1.489 55.463 54.000 -0.043 0.000 0.826 299 D CB 0.134 40.893 40.800 -0.067 0.000 0.978 299 D HN 0.289 nan 8.370 nan 0.000 0.456 300 E N -0.673 119.518 120.200 -0.015 0.000 2.170 300 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 300 E C 1.462 178.067 176.600 0.009 0.000 0.981 300 E CA 0.647 57.045 56.400 -0.003 0.000 0.830 300 E CB 0.261 29.959 29.700 -0.004 0.000 0.775 300 E HN 0.214 nan 8.360 nan 0.000 0.470 301 K N -0.423 119.985 120.400 0.014 0.000 2.438 301 K HA 0.286 4.605 4.320 -0.001 0.000 0.206 301 K C 0.377 176.997 176.600 0.033 0.000 1.081 301 K CA -0.024 56.280 56.287 0.028 0.000 1.053 301 K CB 0.891 33.417 32.500 0.043 0.000 0.908 301 K HN -0.045 nan 8.250 nan 0.000 0.556 302 M N 2.523 122.137 119.600 0.024 0.000 2.854 302 M HA 0.176 4.655 4.480 -0.001 0.000 0.203 302 M C -2.024 174.297 176.300 0.035 0.000 1.069 302 M CA -1.509 53.806 55.300 0.025 0.000 0.803 302 M CB 0.933 33.532 32.600 -0.001 0.000 1.380 302 M HN -0.174 nan 8.290 nan 0.000 0.494 303 P HA -0.115 nan 4.420 nan 0.000 0.228 303 P C 0.032 177.340 177.300 0.014 0.000 1.151 303 P CA 1.260 64.376 63.100 0.026 0.000 0.770 303 P CB 0.270 31.982 31.700 0.020 0.000 0.786 304 D N -0.943 119.462 120.400 0.008 0.000 2.398 304 D HA 0.073 4.712 4.640 -0.001 0.000 0.210 304 D C 0.677 176.954 176.300 -0.037 0.000 1.094 304 D CA -0.362 53.630 54.000 -0.012 0.000 0.839 304 D CB 0.163 40.963 40.800 0.001 0.000 0.963 304 D HN 0.117 nan 8.370 nan 0.000 0.506 305 L N 1.794 123.001 121.223 -0.026 0.000 2.584 305 L HA -0.045 4.294 4.340 -0.001 0.000 0.272 305 L C 0.891 177.619 176.870 -0.236 0.000 1.195 305 L CA 0.592 55.394 54.840 -0.063 0.000 0.920 305 L CB 0.219 42.291 42.059 0.021 0.000 1.173 305 L HN -0.041 nan 8.230 nan 0.000 0.489 306 L N 5.119 126.185 121.223 -0.263 0.000 2.672 306 L HA 0.299 4.638 4.340 -0.001 0.000 0.236 306 L C -0.472 175.856 176.870 -0.904 0.000 1.092 306 L CA -0.001 54.495 54.840 -0.573 0.000 0.887 306 L CB 0.025 41.800 42.059 -0.472 0.000 1.168 306 L HN 0.422 nan 8.230 nan 0.000 0.502 307 F N 0.293 120.106 119.950 -0.227 0.000 2.596 307 F HA 0.545 5.072 4.527 -0.002 0.000 0.311 307 F C -0.713 175.038 175.800 -0.082 0.000 1.116 307 F CA -0.774 57.129 58.000 -0.161 0.000 0.957 307 F CB 2.261 41.204 39.000 -0.094 0.000 1.250 307 F HN -0.348 nan 8.300 nan 0.000 0.444 308 L N 2.472 123.795 121.223 0.166 0.000 2.388 308 L HA 0.691 5.030 4.340 -0.001 0.000 0.264 308 L C -1.384 175.577 176.870 0.151 0.000 0.998 308 L CA -0.529 54.408 54.840 0.162 0.000 0.817 308 L CB 2.396 44.602 42.059 0.244 0.000 1.338 308 L HN 0.661 nan 8.230 nan 0.000 0.414 309 E N 4.987 125.253 120.200 0.111 0.000 2.302 309 E HA 0.382 4.731 4.350 -0.001 0.000 0.263 309 E C -0.572 176.075 176.600 0.079 0.000 0.897 309 E CA -0.113 56.341 56.400 0.090 0.000 0.809 309 E CB 1.704 31.445 29.700 0.068 0.000 1.270 309 E HN 0.634 nan 8.360 nan 0.000 0.410 310 L N 1.811 123.086 121.223 0.086 0.000 3.135 310 L HA 0.221 4.560 4.340 -0.001 0.000 0.279 310 L C 0.473 177.320 176.870 -0.038 0.000 1.200 310 L CA -0.343 54.560 54.840 0.104 0.000 1.016 310 L CB 0.315 42.541 42.059 0.278 0.000 1.391 310 L HN 0.378 nan 8.230 nan 0.000 0.588 311 N N 1.172 119.809 118.700 -0.104 0.000 2.395 311 N HA 0.119 4.858 4.740 -0.001 0.000 0.246 311 N C 1.294 176.469 175.510 -0.558 0.000 1.246 311 N CA 1.713 54.604 53.050 -0.265 0.000 0.879 311 N CB 0.888 39.275 38.487 -0.168 0.000 1.098 311 N HN 0.288 nan 8.380 nan 0.000 0.444 312 G N 1.213 109.585 108.800 -0.713 0.000 2.179 312 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 312 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 312 G C 0.321 174.881 174.900 -0.566 0.000 0.977 312 G CA 0.145 44.617 45.100 -1.047 0.000 0.641 312 G HN 0.681 nan 8.290 nan 0.000 0.533 313 N N -0.263 118.178 118.700 -0.431 0.000 2.431 313 N HA 0.342 5.081 4.740 -0.001 0.000 0.289 313 N C 0.636 176.009 175.510 -0.230 0.000 1.277 313 N CA -0.386 52.526 53.050 -0.230 0.000 0.972 313 N CB 0.172 38.636 38.487 -0.038 0.000 1.143 313 N HN 0.125 nan 8.380 nan 0.000 0.578 314 R N 0.871 121.345 120.500 -0.043 0.000 4.306 314 R HA 0.200 4.539 4.340 -0.001 0.000 0.266 314 R C -0.813 175.548 176.300 0.102 0.000 1.624 314 R CA -0.089 56.008 56.100 -0.005 0.000 1.487 314 R CB -0.847 29.476 30.300 0.038 0.000 1.441 314 R HN 0.377 nan 8.270 nan 0.000 0.750 315 F N -3.200 116.727 119.950 -0.039 0.000 2.645 315 F HA 0.441 4.967 4.527 -0.001 0.000 0.310 315 F C -0.443 175.336 175.800 -0.035 0.000 1.102 315 F CA -1.400 56.580 58.000 -0.033 0.000 0.952 315 F CB 1.071 40.051 39.000 -0.034 0.000 1.326 315 F HN -0.224 nan 8.300 nan 0.000 0.456 316 S N 1.214 117.032 115.700 0.197 0.000 2.548 316 S HA 0.103 4.572 4.470 -0.001 0.000 0.277 316 S C 0.990 175.657 174.600 0.112 0.000 1.315 316 S CA -0.250 57.991 58.200 0.069 0.000 1.050 316 S CB 0.698 63.941 63.200 0.071 0.000 0.918 316 S HN 0.850 nan 8.310 nan 0.000 0.497 317 E N 2.695 122.882 120.200 -0.022 0.000 2.267 317 E HA -0.136 4.213 4.350 -0.001 0.000 0.197 317 E C 0.795 177.436 176.600 0.067 0.000 0.998 317 E CA 1.132 57.539 56.400 0.011 0.000 0.830 317 E CB 0.107 29.782 29.700 -0.041 0.000 0.751 317 E HN 0.744 nan 8.360 nan 0.000 0.491 318 E N 0.732 120.966 120.200 0.057 0.000 2.447 318 E HA 0.007 4.356 4.350 -0.001 0.000 0.195 318 E C 0.127 176.759 176.600 0.053 0.000 1.028 318 E CA -0.049 56.378 56.400 0.045 0.000 0.876 318 E CB -0.012 29.703 29.700 0.025 0.000 0.885 318 E HN 0.205 nan 8.360 nan 0.000 0.500 319 D N 1.868 122.321 120.400 0.089 0.000 2.406 319 D HA -0.061 4.579 4.640 -0.001 0.000 0.234 319 D C 1.049 177.358 176.300 0.015 0.000 1.196 319 D CA 0.239 54.273 54.000 0.057 0.000 0.881 319 D CB 0.705 41.553 40.800 0.080 0.000 1.205 319 D HN -0.078 nan 8.370 nan 0.000 0.453 320 D N 0.366 120.758 120.400 -0.014 0.000 2.097 320 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 320 D C 2.180 178.445 176.300 -0.058 0.000 0.989 320 D CA 1.388 55.368 54.000 -0.033 0.000 0.827 320 D CB -0.139 40.639 40.800 -0.037 0.000 0.966 320 D HN 0.337 nan 8.370 nan 0.000 0.456 321 V N 0.103 119.962 119.914 -0.092 0.000 2.370 321 V HA -0.255 3.864 4.120 -0.001 0.000 0.252 321 V C 2.580 178.600 176.094 -0.123 0.000 1.068 321 V CA 1.421 63.639 62.300 -0.136 0.000 1.061 321 V CB -1.350 30.343 31.823 -0.218 0.000 0.656 321 V HN 0.003 nan 8.190 nan 0.000 0.455 322 V N 0.834 120.706 119.914 -0.070 0.000 2.332 322 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 322 V C 2.569 178.638 176.094 -0.041 0.000 1.055 322 V CA 2.551 64.840 62.300 -0.018 0.000 1.038 322 V CB -0.937 30.928 31.823 0.069 0.000 0.651 322 V HN 0.579 nan 8.190 nan 0.000 0.450 323 D N -0.421 119.954 120.400 -0.042 0.000 2.162 323 D HA -0.105 4.535 4.640 -0.001 0.000 0.203 323 D C 2.229 178.480 176.300 -0.081 0.000 0.967 323 D CA 0.977 54.949 54.000 -0.046 0.000 0.840 323 D CB -0.038 40.743 40.800 -0.032 0.000 0.972 323 D HN 0.583 nan 8.370 nan 0.000 0.482 324 E N 0.601 120.742 120.200 -0.098 0.000 2.077 324 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 324 E C 2.360 178.846 176.600 -0.191 0.000 0.989 324 E CA 0.515 56.841 56.400 -0.123 0.000 0.800 324 E CB 0.025 29.655 29.700 -0.116 0.000 0.746 324 E HN 0.319 nan 8.360 nan 0.000 0.452 325 I N 1.020 121.453 120.570 -0.228 0.000 2.179 325 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 325 I C 2.554 178.377 176.117 -0.490 0.000 1.088 325 I CA 1.061 62.126 61.300 -0.391 0.000 1.357 325 I CB -0.259 37.551 38.000 -0.317 0.000 1.051 325 I HN 0.027 nan 8.210 nan 0.000 0.409 326 R N 0.495 120.851 120.500 -0.240 0.000 2.127 326 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 326 R C 2.120 178.357 176.300 -0.106 0.000 1.134 326 R CA 1.406 57.438 56.100 -0.114 0.000 0.975 326 R CB -0.518 29.769 30.300 -0.021 0.000 0.865 326 R HN 0.518 nan 8.270 nan 0.000 0.447 327 E N 0.812 120.936 120.200 -0.127 0.000 2.077 327 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 327 E C 1.947 178.489 176.600 -0.097 0.000 0.989 327 E CA 1.149 57.496 56.400 -0.088 0.000 0.800 327 E CB 0.179 29.829 29.700 -0.084 0.000 0.746 327 E HN 0.068 nan 8.360 nan 0.000 0.452 328 V N 0.631 120.426 119.914 -0.197 0.000 2.287 328 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 328 V C 2.111 178.187 176.094 -0.030 0.000 1.053 328 V CA 1.930 64.122 62.300 -0.180 0.000 1.027 328 V CB -0.668 30.951 31.823 -0.339 0.000 0.646 328 V HN 0.344 nan 8.190 nan 0.000 0.447 329 F N 0.091 120.013 119.950 -0.048 0.000 2.234 329 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 329 F C 2.664 178.433 175.800 -0.051 0.000 1.087 329 F CA 0.931 58.896 58.000 -0.058 0.000 1.340 329 F CB -0.274 38.686 39.000 -0.067 0.000 1.031 329 F HN 0.108 nan 8.300 nan 0.000 0.500 330 S N -0.205 115.570 115.700 0.125 0.000 2.355 330 S HA -0.163 4.306 4.470 -0.001 0.000 0.222 330 S C 1.990 176.612 174.600 0.036 0.000 1.031 330 S CA 1.804 60.039 58.200 0.059 0.000 0.993 330 S CB -0.628 62.589 63.200 0.028 0.000 0.859 330 S HN 0.314 nan 8.310 nan 0.000 0.453 331 T N 2.143 116.711 114.554 0.024 0.000 2.803 331 T HA -0.061 4.288 4.350 -0.001 0.000 0.269 331 T C 1.735 176.447 174.700 0.019 0.000 1.052 331 T CA 1.083 63.190 62.100 0.012 0.000 1.136 331 T CB -0.152 68.715 68.868 -0.002 0.000 0.864 331 T HN 0.356 nan 8.240 nan 0.000 0.467 332 R N 0.065 120.590 120.500 0.041 0.000 2.210 332 R HA 0.236 4.575 4.340 -0.001 0.000 0.203 332 R C 1.959 178.268 176.300 0.014 0.000 1.010 332 R CA 0.566 56.686 56.100 0.034 0.000 1.008 332 R CB 0.048 30.387 30.300 0.064 0.000 0.923 332 R HN 0.441 nan 8.270 nan 0.000 0.469 333 G N 1.630 110.440 108.800 0.016 0.000 2.148 333 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.254 333 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.254 333 G C 0.026 174.903 174.900 -0.038 0.000 0.981 333 G CA 0.462 45.557 45.100 -0.008 0.000 0.670 333 G HN 0.360 nan 8.290 nan 0.000 0.528 334 R N -0.803 119.669 120.500 -0.045 0.000 2.522 334 R HA 0.574 4.913 4.340 -0.001 0.000 0.273 334 R C 0.011 176.173 176.300 -0.230 0.000 1.133 334 R CA 0.302 56.321 56.100 -0.135 0.000 0.969 334 R CB 0.965 31.197 30.300 -0.114 0.000 1.235 334 R HN 1.571 nan 8.270 nan 0.000 0.433 335 G N 1.935 110.439 108.800 -0.494 0.000 2.368 335 G HA2 0.210 4.169 3.960 -0.001 0.000 0.302 335 G HA3 0.210 4.169 3.960 -0.001 0.000 0.302 335 G C -1.749 172.509 174.900 -1.070 0.000 1.329 335 G CA -0.597 43.786 45.100 -1.195 0.000 0.935 335 G HN 0.520 nan 8.290 nan 0.000 0.590 336 E N -0.967 118.411 120.200 -1.371 0.000 3.386 336 E HA 0.332 4.681 4.350 -0.001 0.000 0.370 336 E C -1.742 174.836 176.600 -0.037 0.000 1.006 336 E CA -0.725 55.429 56.400 -0.411 0.000 0.812 336 E CB 1.375 30.818 29.700 -0.429 0.000 1.301 336 E HN 0.787 nan 8.360 nan 0.000 0.460 337 L N 3.838 125.196 121.223 0.224 0.000 2.387 337 L HA 0.536 4.875 4.340 -0.001 0.000 0.266 337 L C -0.357 176.600 176.870 0.146 0.000 1.059 337 L CA -0.036 54.946 54.840 0.236 0.000 0.801 337 L CB 1.049 43.250 42.059 0.236 0.000 1.223 337 L HN 0.597 nan 8.230 nan 0.000 0.456 338 D N 1.187 121.664 120.400 0.127 0.000 2.432 338 D HA 0.142 4.781 4.640 -0.001 0.000 0.258 338 D C -0.756 175.582 176.300 0.064 0.000 1.146 338 D CA -0.526 53.529 54.000 0.092 0.000 1.015 338 D CB 0.477 41.325 40.800 0.080 0.000 1.107 338 D HN 0.368 nan 8.370 nan 0.000 0.529 339 E N 0.391 120.618 120.200 0.044 0.000 2.220 339 E HA 0.110 4.459 4.350 -0.001 0.000 0.272 339 E C 0.044 176.642 176.600 -0.003 0.000 1.099 339 E CA -0.101 56.313 56.400 0.024 0.000 0.907 339 E CB 0.777 30.489 29.700 0.020 0.000 1.022 339 E HN 0.367 nan 8.360 nan 0.000 0.428 340 L N 3.502 124.716 121.223 -0.015 0.000 2.919 340 L HA 0.015 4.355 4.340 -0.001 0.000 0.242 340 L C 0.643 177.459 176.870 -0.091 0.000 1.366 340 L CA -0.104 54.691 54.840 -0.074 0.000 1.212 340 L CB -0.687 41.330 42.059 -0.070 0.000 1.604 340 L HN 0.286 nan 8.230 nan 0.000 0.433 341 D N -2.026 118.337 120.400 -0.062 0.000 2.413 341 D HA -0.048 4.592 4.640 -0.001 0.000 0.237 341 D C 0.402 176.666 176.300 -0.059 0.000 1.171 341 D CA 0.028 53.998 54.000 -0.049 0.000 0.839 341 D CB 0.176 40.964 40.800 -0.019 0.000 0.950 341 D HN 0.229 nan 8.370 nan 0.000 0.499 342 D N -0.445 119.890 120.400 -0.109 0.000 3.120 342 D HA 0.035 4.675 4.640 -0.001 0.000 0.331 342 D C -0.350 175.840 176.300 -0.184 0.000 1.595 342 D CA -0.437 53.504 54.000 -0.098 0.000 0.771 342 D CB 0.099 40.884 40.800 -0.025 0.000 1.274 342 D HN -0.136 nan 8.370 nan 0.000 0.503 343 M N 1.127 120.591 119.600 -0.226 0.000 2.250 343 M HA 0.122 4.601 4.480 -0.001 0.000 0.337 343 M C 0.826 177.014 176.300 -0.187 0.000 1.161 343 M CA 0.469 55.592 55.300 -0.295 0.000 1.088 343 M CB -0.000 32.395 32.600 -0.342 0.000 1.639 343 M HN 0.239 nan 8.290 nan 0.000 0.447 344 E N 1.666 121.757 120.200 -0.181 0.000 2.371 344 E HA 0.118 4.467 4.350 -0.001 0.000 0.257 344 E C -0.202 176.363 176.600 -0.058 0.000 1.134 344 E CA -0.274 56.077 56.400 -0.081 0.000 0.919 344 E CB 0.766 30.436 29.700 -0.049 0.000 1.025 344 E HN 0.491 nan 8.360 nan 0.000 0.438 345 E N 0.000 120.186 120.200 -0.023 0.000 2.725 345 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 345 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 345 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440