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_L 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 0.081 0.000 1.274 2 A CA 0.000 52.077 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 0.368 120.929 120.500 0.102 0.000 2.518 3 R HA 0.564 4.903 4.340 -0.001 0.000 0.287 3 R C -2.147 174.255 176.300 0.170 0.000 1.135 3 R CA -0.465 55.703 56.100 0.113 0.000 0.967 3 R CB 0.923 31.259 30.300 0.060 0.000 1.212 3 R HN 0.526 nan 8.270 nan 0.000 0.422 4 F N 3.011 122.992 119.950 0.050 0.000 2.443 4 F HA 0.699 5.226 4.527 -0.001 0.000 0.335 4 F C -0.962 174.871 175.800 0.054 0.000 1.104 4 F CA -0.208 57.827 58.000 0.059 0.000 1.013 4 F CB 2.035 41.093 39.000 0.097 0.000 1.136 4 F HN 0.413 nan 8.300 nan 0.000 0.470 5 S N 6.221 121.367 115.700 -0.923 0.000 2.543 5 S HA 0.565 5.034 4.470 -0.001 0.000 0.273 5 S C -0.504 173.645 174.600 -0.751 0.000 1.152 5 S CA -0.670 57.123 58.200 -0.678 0.000 0.910 5 S CB 0.956 63.981 63.200 -0.292 0.000 1.105 5 S HN 0.778 nan 8.310 nan 0.000 0.465 6 I N 0.741 121.000 120.570 -0.517 0.000 3.426 6 I HA 0.500 4.669 4.170 -0.001 0.000 0.329 6 I C 0.188 176.180 176.117 -0.207 0.000 1.553 6 I CA -0.580 60.500 61.300 -0.366 0.000 1.019 6 I CB 0.239 38.036 38.000 -0.338 0.000 1.376 6 I HN 0.603 nan 8.210 nan 0.000 0.525 7 E N 2.224 122.316 120.200 -0.180 0.000 2.534 7 E HA 0.126 4.475 4.350 -0.001 0.000 0.264 7 E C 1.461 178.001 176.600 -0.100 0.000 0.981 7 E CA 1.234 57.564 56.400 -0.116 0.000 0.948 7 E CB 0.425 30.064 29.700 -0.100 0.000 0.934 7 E HN 0.644 nan 8.360 nan 0.000 0.459 8 G N 4.049 112.802 108.800 -0.078 0.000 2.337 8 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.290 8 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.290 8 G C 0.576 175.435 174.900 -0.068 0.000 1.003 8 G CA 0.919 45.979 45.100 -0.066 0.000 0.825 8 G HN 0.650 nan 8.290 nan 0.000 0.509 9 K N -0.010 120.342 120.400 -0.080 0.000 2.444 9 K HA 0.234 4.553 4.320 -0.001 0.000 0.193 9 K C 1.534 178.098 176.600 -0.059 0.000 1.024 9 K CA 0.534 56.774 56.287 -0.077 0.000 1.077 9 K CB 0.142 32.580 32.500 -0.103 0.000 0.833 9 K HN 0.422 nan 8.250 nan 0.000 0.517 10 S N 1.121 116.790 115.700 -0.050 0.000 3.549 10 S HA -0.159 4.310 4.470 -0.001 0.000 0.366 10 S C 0.034 174.615 174.600 -0.031 0.000 1.012 10 S CA 0.382 58.560 58.200 -0.037 0.000 1.141 10 S CB -1.621 61.560 63.200 -0.032 0.000 0.910 10 S HN 0.314 nan 8.310 nan 0.000 0.471 11 L N 0.829 122.032 121.223 -0.032 0.000 2.326 11 L HA 0.346 4.686 4.340 -0.001 0.000 0.278 11 L C 0.775 177.643 176.870 -0.003 0.000 1.092 11 L CA -0.115 54.712 54.840 -0.020 0.000 0.810 11 L CB 0.793 42.839 42.059 -0.022 0.000 1.153 11 L HN 0.143 nan 8.230 nan 0.000 0.439 12 K N 4.697 125.098 120.400 0.001 0.000 2.231 12 K HA 0.341 4.661 4.320 -0.001 0.000 0.255 12 K C -0.814 175.796 176.600 0.017 0.000 1.108 12 K CA -0.419 55.874 56.287 0.009 0.000 0.997 12 K CB 0.176 32.679 32.500 0.005 0.000 1.549 12 K HN 0.542 nan 8.250 nan 0.000 0.419 13 L N 4.839 126.080 121.223 0.030 0.000 2.356 13 L HA 0.095 4.435 4.340 -0.001 0.000 0.282 13 L C 0.585 177.467 176.870 0.020 0.000 1.132 13 L CA -0.409 54.453 54.840 0.037 0.000 0.923 13 L CB 0.501 42.606 42.059 0.077 0.000 1.278 13 L HN 0.603 nan 8.230 nan 0.000 0.436 14 D N 1.917 122.319 120.400 0.004 0.000 2.259 14 D HA 0.045 4.684 4.640 -0.001 0.000 0.216 14 D C 1.523 177.814 176.300 -0.016 0.000 0.961 14 D CA 1.200 55.201 54.000 0.002 0.000 0.878 14 D CB 0.781 41.581 40.800 0.001 0.000 1.009 14 D HN 0.595 nan 8.370 nan 0.000 0.490 15 A N -0.310 122.482 122.820 -0.047 0.000 2.027 15 A HA 0.297 4.616 4.320 -0.001 0.000 0.196 15 A C 0.650 178.130 177.584 -0.174 0.000 1.573 15 A CA -0.177 51.816 52.037 -0.073 0.000 1.097 15 A CB 0.608 19.578 19.000 -0.051 0.000 1.196 15 A HN 0.125 nan 8.150 nan 0.000 0.462 16 I N 1.437 121.871 120.570 -0.226 0.000 7.356 16 I HA -0.266 3.904 4.170 -0.001 0.000 0.126 16 I C 0.921 176.765 176.117 -0.456 0.000 1.829 16 I CA 0.730 61.760 61.300 -0.449 0.000 2.068 16 I CB -1.694 35.764 38.000 -0.904 0.000 3.620 16 I HN 0.610 nan 8.210 nan 0.000 0.179 17 T N -2.003 112.407 114.554 -0.241 0.000 3.105 17 T HA 0.064 4.413 4.350 -0.001 0.000 0.257 17 T C 0.785 175.433 174.700 -0.087 0.000 0.949 17 T CA 0.647 62.662 62.100 -0.143 0.000 0.959 17 T CB 0.525 69.350 68.868 -0.071 0.000 1.205 17 T HN 0.443 nan 8.240 nan 0.000 0.496 18 T N 1.378 115.885 114.554 -0.077 0.000 2.734 18 T HA 0.134 4.483 4.350 -0.001 0.000 0.314 18 T C 1.329 176.006 174.700 -0.037 0.000 1.057 18 T CA -0.141 61.932 62.100 -0.044 0.000 1.047 18 T CB 0.585 69.432 68.868 -0.036 0.000 0.991 18 T HN 0.220 nan 8.240 nan 0.000 0.540 19 E N 1.300 121.491 120.200 -0.014 0.000 2.077 19 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 19 E C 0.575 177.173 176.600 -0.004 0.000 0.989 19 E CA 1.248 57.648 56.400 0.001 0.000 0.800 19 E CB -0.397 29.307 29.700 0.007 0.000 0.746 19 E HN 0.727 nan 8.360 nan 0.000 0.452 20 D N -0.471 119.921 120.400 -0.012 0.000 2.325 20 D HA 0.035 4.675 4.640 -0.001 0.000 0.262 20 D C 1.154 177.438 176.300 -0.026 0.000 1.263 20 D CA 0.416 54.408 54.000 -0.014 0.000 1.020 20 D CB 0.314 41.103 40.800 -0.017 0.000 1.117 20 D HN 0.005 nan 8.370 nan 0.000 0.545 21 E N -1.020 119.165 120.200 -0.025 0.000 4.312 21 E HA -0.406 3.944 4.350 -0.001 0.000 0.192 21 E C 1.544 178.152 176.600 0.013 0.000 1.286 21 E CA 1.986 58.373 56.400 -0.021 0.000 2.287 21 E CB -0.902 28.754 29.700 -0.074 0.000 1.864 21 E HN 0.364 nan 8.360 nan 0.000 0.348 22 K N 0.518 120.882 120.400 -0.059 0.000 2.103 22 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 22 K C 2.389 179.058 176.600 0.115 0.000 1.048 22 K CA 1.777 58.045 56.287 -0.032 0.000 0.930 22 K CB -0.262 32.227 32.500 -0.018 0.000 0.716 22 K HN 0.401 nan 8.250 nan 0.000 0.444 23 S N 0.929 116.667 115.700 0.063 0.000 2.374 23 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 23 S C 2.135 176.766 174.600 0.052 0.000 1.037 23 S CA 1.468 59.704 58.200 0.060 0.000 1.024 23 S CB -0.869 62.346 63.200 0.025 0.000 0.861 23 S HN 0.036 nan 8.310 nan 0.000 0.456 24 V N 0.618 120.525 119.914 -0.011 0.000 2.453 24 V HA -0.153 3.967 4.120 -0.001 0.000 0.252 24 V C 1.602 177.565 176.094 -0.219 0.000 1.068 24 V CA 1.740 63.926 62.300 -0.189 0.000 1.070 24 V CB -1.046 30.534 31.823 -0.405 0.000 0.664 24 V HN 0.596 nan 8.190 nan 0.000 0.461 25 F N -0.503 119.532 119.950 0.141 0.000 2.668 25 F HA 0.532 5.059 4.527 -0.001 0.000 0.297 25 F C 1.748 177.572 175.800 0.040 0.000 1.124 25 F CA 0.276 58.345 58.000 0.116 0.000 1.353 25 F CB -0.619 38.468 39.000 0.146 0.000 0.992 25 F HN -0.000 nan 8.300 nan 0.000 0.524 26 A N 0.122 123.060 122.820 0.196 0.000 1.865 26 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 26 A C 2.321 179.960 177.584 0.092 0.000 1.191 26 A CA 2.227 54.347 52.037 0.139 0.000 0.623 26 A CB -1.001 18.063 19.000 0.106 0.000 0.826 26 A HN 0.190 nan 8.150 nan 0.000 0.444 27 V N 0.290 120.278 119.914 0.124 0.000 2.392 27 V HA -0.228 3.892 4.120 -0.001 0.000 0.249 27 V C 2.441 178.523 176.094 -0.021 0.000 1.059 27 V CA 1.758 64.128 62.300 0.117 0.000 1.051 27 V CB -0.710 31.282 31.823 0.283 0.000 0.658 27 V HN 0.640 nan 8.190 nan 0.000 0.455 28 L N -0.716 120.317 121.223 -0.317 0.000 2.275 28 L HA -0.102 4.237 4.340 -0.001 0.000 0.215 28 L C 2.065 178.825 176.870 -0.184 0.000 1.119 28 L CA 1.847 56.398 54.840 -0.481 0.000 0.790 28 L CB -0.352 41.086 42.059 -1.036 0.000 0.919 28 L HN 0.322 nan 8.230 nan 0.000 0.443 29 L N -0.181 120.997 121.223 -0.075 0.000 2.168 29 L HA -0.113 4.226 4.340 -0.001 0.000 0.203 29 L C 2.356 179.212 176.870 -0.023 0.000 1.078 29 L CA 1.064 55.880 54.840 -0.040 0.000 0.780 29 L CB -0.210 41.871 42.059 0.038 0.000 0.939 29 L HN 0.331 nan 8.230 nan 0.000 0.451 30 E N -1.181 119.021 120.200 0.003 0.000 2.435 30 E HA -0.095 4.254 4.350 -0.001 0.000 0.195 30 E C 0.433 177.038 176.600 0.008 0.000 1.029 30 E CA 0.314 56.720 56.400 0.010 0.000 0.865 30 E CB 0.058 29.774 29.700 0.026 0.000 0.833 30 E HN 0.071 nan 8.360 nan 0.000 0.510 31 D N 0.715 121.118 120.400 0.006 0.000 2.464 31 D HA 0.078 4.717 4.640 -0.001 0.000 0.243 31 D C -0.524 175.779 176.300 0.005 0.000 1.104 31 D CA -0.361 53.648 54.000 0.015 0.000 0.883 31 D CB 0.831 41.655 40.800 0.040 0.000 1.050 31 D HN -0.007 nan 8.370 nan 0.000 0.524 32 D N 1.186 121.587 120.400 0.001 0.000 2.349 32 D HA -0.089 4.551 4.640 -0.001 0.000 0.224 32 D C 1.300 177.607 176.300 0.011 0.000 1.029 32 D CA 0.269 54.267 54.000 -0.003 0.000 0.879 32 D CB 0.558 41.353 40.800 -0.010 0.000 0.906 32 D HN 0.222 nan 8.370 nan 0.000 0.528 33 S N 0.091 115.803 115.700 0.021 0.000 2.593 33 S HA 0.015 4.484 4.470 -0.001 0.000 0.217 33 S C 0.810 175.434 174.600 0.041 0.000 0.966 33 S CA -0.233 57.985 58.200 0.029 0.000 0.914 33 S CB 0.098 63.316 63.200 0.030 0.000 0.776 33 S HN -0.116 nan 8.310 nan 0.000 0.523 34 V N 2.854 122.797 119.914 0.049 0.000 2.681 34 V HA -0.036 4.083 4.120 -0.001 0.000 0.306 34 V C 1.127 177.258 176.094 0.062 0.000 1.077 34 V CA 0.960 63.303 62.300 0.072 0.000 1.224 34 V CB 0.395 32.274 31.823 0.093 0.000 0.879 34 V HN 0.433 nan 8.190 nan 0.000 0.494 35 K N 2.520 122.959 120.400 0.064 0.000 2.367 35 K HA 0.223 4.543 4.320 -0.001 0.000 0.195 35 K C 0.510 177.135 176.600 0.041 0.000 1.060 35 K CA 0.158 56.474 56.287 0.047 0.000 1.022 35 K CB 0.758 33.288 32.500 0.050 0.000 0.894 35 K HN 0.812 nan 8.250 nan 0.000 0.540 36 E N 1.033 121.273 120.200 0.067 0.000 2.308 36 E HA 0.360 4.710 4.350 -0.001 0.000 0.275 36 E C -1.514 175.163 176.600 0.129 0.000 0.890 36 E CA -0.509 55.931 56.400 0.066 0.000 0.754 36 E CB 1.567 31.296 29.700 0.048 0.000 1.207 36 E HN -0.036 nan 8.360 nan 0.000 0.426 37 I N 3.944 124.604 120.570 0.150 0.000 2.466 37 I HA 0.377 4.546 4.170 -0.001 0.000 0.289 37 I C -1.024 175.238 176.117 0.241 0.000 1.026 37 I CA -1.112 60.354 61.300 0.276 0.000 1.078 37 I CB 2.057 40.280 38.000 0.372 0.000 1.249 37 I HN 0.297 nan 8.210 nan 0.000 0.429 38 V N 7.261 127.280 119.914 0.176 0.000 2.407 38 V HA 0.349 4.468 4.120 -0.001 0.000 0.291 38 V C 0.456 176.597 176.094 0.078 0.000 1.018 38 V CA -0.264 62.100 62.300 0.106 0.000 0.842 38 V CB 1.913 33.733 31.823 -0.005 0.000 0.996 38 V HN 0.649 nan 8.190 nan 0.000 0.426 39 L N 1.984 123.275 121.223 0.114 0.000 2.766 39 L HA 0.247 4.587 4.340 -0.001 0.000 0.242 39 L C 1.111 177.955 176.870 -0.044 0.000 1.136 39 L CA 0.090 54.942 54.840 0.019 0.000 0.933 39 L CB 0.677 42.679 42.059 -0.095 0.000 1.241 39 L HN 0.592 nan 8.230 nan 0.000 0.522 40 S N 0.774 116.459 115.700 -0.024 0.000 2.554 40 S HA 0.229 4.698 4.470 -0.001 0.000 0.290 40 S C 1.286 175.847 174.600 -0.064 0.000 1.309 40 S CA 0.856 59.026 58.200 -0.050 0.000 1.047 40 S CB 0.589 63.770 63.200 -0.033 0.000 0.828 40 S HN 0.611 nan 8.310 nan 0.000 0.509 41 G N 2.059 110.819 108.800 -0.066 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 -0.218 174.647 174.900 -0.058 0.000 0.989 41 G CA -0.171 44.893 45.100 -0.059 0.000 0.676 41 G HN 0.664 nan 8.290 nan 0.000 0.522 42 N N -0.891 117.769 118.700 -0.067 0.000 2.774 42 N HA 0.613 5.352 4.740 -0.001 0.000 0.264 42 N C -1.123 174.351 175.510 -0.060 0.000 1.415 42 N CA -0.271 52.749 53.050 -0.051 0.000 0.815 42 N CB 1.623 40.088 38.487 -0.036 0.000 1.514 42 N HN 0.077 nan 8.380 nan 0.000 0.523 43 T N 0.835 115.375 114.554 -0.024 0.000 2.842 43 T HA 0.492 4.842 4.350 -0.001 0.000 0.308 43 T C 0.332 175.050 174.700 0.029 0.000 1.041 43 T CA -0.395 61.708 62.100 0.005 0.000 0.964 43 T CB 0.337 69.229 68.868 0.039 0.000 0.972 43 T HN 0.281 nan 8.240 nan 0.000 0.460 44 I N 3.024 123.607 120.570 0.022 0.000 2.325 44 I HA 0.437 4.606 4.170 -0.001 0.000 0.291 44 I C 1.248 177.472 176.117 0.178 0.000 1.019 44 I CA -0.388 60.950 61.300 0.063 0.000 1.302 44 I CB 0.955 38.935 38.000 -0.033 0.000 1.401 44 I HN 0.711 nan 8.210 nan 0.000 0.485 45 G N 3.550 112.414 108.800 0.107 0.000 2.588 45 G HA2 0.226 4.185 3.960 -0.001 0.000 0.281 45 G HA3 0.226 4.185 3.960 -0.001 0.000 0.281 45 G C 0.769 175.723 174.900 0.090 0.000 1.236 45 G CA -0.273 44.884 45.100 0.095 0.000 0.969 45 G HN 0.583 nan 8.290 nan 0.000 0.504 46 T N 0.293 114.883 114.554 0.060 0.000 2.674 46 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 46 T C 2.226 176.954 174.700 0.047 0.000 1.039 46 T CA 1.491 63.621 62.100 0.049 0.000 1.150 46 T CB -0.128 68.755 68.868 0.024 0.000 0.864 46 T HN 0.439 nan 8.240 nan 0.000 0.427 47 E N 1.428 121.649 120.200 0.036 0.000 2.085 47 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 47 E C 2.510 179.140 176.600 0.049 0.000 0.994 47 E CA 1.277 57.700 56.400 0.038 0.000 0.801 47 E CB -0.668 29.044 29.700 0.021 0.000 0.743 47 E HN 0.522 nan 8.360 nan 0.000 0.453 48 A N 1.229 124.063 122.820 0.022 0.000 1.969 48 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 48 A C 2.398 180.007 177.584 0.043 0.000 1.169 48 A CA 1.877 53.911 52.037 -0.006 0.000 0.635 48 A CB -0.493 18.482 19.000 -0.042 0.000 0.810 48 A HN 0.260 nan 8.150 nan 0.000 0.445 49 A N 0.064 122.916 122.820 0.053 0.000 1.877 49 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 49 A C 2.235 179.856 177.584 0.061 0.000 1.186 49 A CA 1.814 53.883 52.037 0.054 0.000 0.620 49 A CB -0.523 18.530 19.000 0.088 0.000 0.822 49 A HN 0.581 nan 8.150 nan 0.000 0.443 50 R N -1.856 118.687 120.500 0.073 0.000 2.091 50 R HA -0.225 4.114 4.340 -0.001 0.000 0.238 50 R C 2.026 178.375 176.300 0.083 0.000 1.136 50 R CA 2.001 58.140 56.100 0.065 0.000 0.959 50 R CB -0.485 29.853 30.300 0.063 0.000 0.856 50 R HN 0.703 nan 8.270 nan 0.000 0.437 51 W N 0.830 122.076 121.300 -0.090 0.000 2.388 51 W HA -0.086 4.573 4.660 -0.001 0.000 0.294 51 W C 1.496 177.918 176.519 -0.161 0.000 1.212 51 W CA 1.144 58.417 57.345 -0.120 0.000 1.271 51 W CB -0.023 29.349 29.460 -0.147 0.000 1.126 51 W HN 0.067 nan 8.180 nan 0.000 0.535 52 L N -0.243 121.070 121.223 0.150 0.000 2.109 52 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 52 L C 2.591 179.401 176.870 -0.100 0.000 1.086 52 L CA 1.250 56.079 54.840 -0.019 0.000 0.760 52 L CB -1.039 41.007 42.059 -0.022 0.000 0.910 52 L HN -0.165 nan 8.230 nan 0.000 0.437 53 S N -0.013 115.658 115.700 -0.049 0.000 2.359 53 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 53 S C 1.804 176.350 174.600 -0.089 0.000 1.035 53 S CA 1.514 59.696 58.200 -0.029 0.000 1.018 53 S CB -0.225 62.975 63.200 0.001 0.000 0.876 53 S HN 0.470 nan 8.310 nan 0.000 0.448 54 E N 1.385 121.487 120.200 -0.162 0.000 2.070 54 E HA -0.147 4.202 4.350 -0.001 0.000 0.197 54 E C 1.649 178.097 176.600 -0.252 0.000 1.004 54 E CA 1.127 57.402 56.400 -0.209 0.000 0.805 54 E CB -0.247 29.281 29.700 -0.286 0.000 0.744 54 E HN 0.410 nan 8.360 nan 0.000 0.451 55 N N 0.348 118.820 118.700 -0.380 0.000 2.457 55 N HA -0.011 4.728 4.740 -0.001 0.000 0.180 55 N C 1.685 177.081 175.510 -0.189 0.000 1.050 55 N CA 0.657 53.490 53.050 -0.362 0.000 0.906 55 N CB 0.258 38.382 38.487 -0.605 0.000 0.968 55 N HN 0.233 nan 8.380 nan 0.000 0.445 56 I N 0.509 121.013 120.570 -0.110 0.000 2.703 56 I HA -0.011 4.159 4.170 -0.001 0.000 0.259 56 I C 2.109 178.229 176.117 0.004 0.000 1.151 56 I CA 0.157 61.452 61.300 -0.009 0.000 1.470 56 I CB -0.038 38.010 38.000 0.079 0.000 1.112 56 I HN -0.037 nan 8.210 nan 0.000 0.437 57 A N 0.790 123.601 122.820 -0.014 0.000 2.121 57 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 57 A C 2.385 179.962 177.584 -0.011 0.000 1.154 57 A CA 1.738 53.776 52.037 0.002 0.000 0.679 57 A CB -0.553 18.444 19.000 -0.004 0.000 0.795 57 A HN 0.512 nan 8.150 nan 0.000 0.458 58 S N -0.621 115.056 115.700 -0.038 0.000 2.489 58 S HA 0.030 4.500 4.470 -0.001 0.000 0.228 58 S C 0.714 175.303 174.600 -0.020 0.000 0.995 58 S CA 0.222 58.399 58.200 -0.039 0.000 0.934 58 S CB -0.078 63.081 63.200 -0.068 0.000 0.771 58 S HN 0.288 nan 8.310 nan 0.000 0.522 59 K N 2.520 122.915 120.400 -0.009 0.000 2.083 59 K HA 0.251 4.571 4.320 -0.001 0.000 0.246 59 K C 0.275 176.886 176.600 0.018 0.000 1.160 59 K CA -0.103 56.189 56.287 0.007 0.000 1.060 59 K CB 0.415 32.927 32.500 0.020 0.000 1.417 59 K HN 0.210 nan 8.250 nan 0.000 0.329 60 K N 0.584 120.993 120.400 0.014 0.000 2.504 60 K HA -0.050 4.269 4.320 -0.001 0.000 0.195 60 K C 0.310 176.923 176.600 0.023 0.000 1.036 60 K CA 0.681 56.979 56.287 0.018 0.000 0.984 60 K CB 0.420 32.926 32.500 0.012 0.000 0.788 60 K HN 0.374 nan 8.250 nan 0.000 0.488 61 D N 0.462 120.877 120.400 0.024 0.000 2.395 61 D HA 0.006 4.645 4.640 -0.001 0.000 0.213 61 D C 0.029 176.344 176.300 0.025 0.000 1.110 61 D CA -0.278 53.738 54.000 0.027 0.000 0.835 61 D CB 0.312 41.129 40.800 0.029 0.000 0.965 61 D HN -0.007 nan 8.370 nan 0.000 0.505 62 L N 1.701 122.937 121.223 0.022 0.000 2.540 62 L HA -0.021 4.319 4.340 -0.001 0.000 0.276 62 L C 1.047 177.897 176.870 -0.033 0.000 1.212 62 L CA 0.932 55.777 54.840 0.008 0.000 0.893 62 L CB 0.454 42.523 42.059 0.018 0.000 1.138 62 L HN -0.092 nan 8.230 nan 0.000 0.491 63 E N 4.578 124.728 120.200 -0.083 0.000 2.364 63 E HA 0.291 4.640 4.350 -0.001 0.000 0.203 63 E C -0.382 175.980 176.600 -0.397 0.000 0.888 63 E CA 0.210 56.447 56.400 -0.271 0.000 0.989 63 E CB 0.596 30.194 29.700 -0.169 0.000 0.985 63 E HN 0.553 nan 8.360 nan 0.000 0.499 64 I N 0.710 121.177 120.570 -0.173 0.000 2.582 64 I HA 0.500 4.669 4.170 -0.001 0.000 0.292 64 I C -1.096 174.958 176.117 -0.105 0.000 1.066 64 I CA -1.049 60.179 61.300 -0.120 0.000 1.053 64 I CB 2.221 40.200 38.000 -0.036 0.000 1.241 64 I HN -0.126 nan 8.210 nan 0.000 0.421 65 A N 4.464 127.180 122.820 -0.173 0.000 2.357 65 A HA 0.559 4.879 4.320 -0.001 0.000 0.295 65 A C -0.777 176.640 177.584 -0.279 0.000 1.121 65 A CA -0.473 51.371 52.037 -0.322 0.000 0.742 65 A CB 1.136 19.709 19.000 -0.712 0.000 1.181 65 A HN 0.604 nan 8.150 nan 0.000 0.454 66 E N 3.018 123.193 120.200 -0.041 0.000 2.028 66 E HA 0.319 4.668 4.350 -0.001 0.000 0.266 66 E C -0.859 175.956 176.600 0.359 0.000 0.962 66 E CA -0.066 56.372 56.400 0.064 0.000 0.784 66 E CB 0.180 29.903 29.700 0.039 0.000 1.114 66 E HN 0.695 nan 8.360 nan 0.000 0.414 67 F N 0.863 120.795 119.950 -0.029 0.000 2.684 67 F HA 0.148 4.674 4.527 -0.001 0.000 0.298 67 F C 0.842 176.598 175.800 -0.073 0.000 1.120 67 F CA -0.594 57.374 58.000 -0.053 0.000 1.332 67 F CB 0.889 39.867 39.000 -0.037 0.000 0.986 67 F HN 0.045 nan 8.300 nan 0.000 0.524 68 S N 0.654 116.427 115.700 0.121 0.000 2.562 68 S HA -0.027 4.442 4.470 -0.001 0.000 0.281 68 S C 0.099 174.680 174.600 -0.032 0.000 1.333 68 S CA -0.101 58.122 58.200 0.039 0.000 1.052 68 S CB 0.540 63.756 63.200 0.027 0.000 0.884 68 S HN 0.523 nan 8.310 nan 0.000 0.506 69 D N 0.780 121.143 120.400 -0.062 0.000 2.927 69 D HA -0.179 4.461 4.640 -0.001 0.000 0.236 69 D C 0.208 176.416 176.300 -0.153 0.000 1.163 69 D CA 1.074 55.023 54.000 -0.086 0.000 0.801 69 D CB -1.308 39.461 40.800 -0.052 0.000 0.975 69 D HN 0.620 nan 8.370 nan 0.000 0.413 70 I N -2.453 117.936 120.570 -0.301 0.000 4.310 70 I HA 0.323 4.492 4.170 -0.001 0.000 0.328 70 I C 0.236 176.027 176.117 -0.543 0.000 1.406 70 I CA -0.597 60.423 61.300 -0.467 0.000 1.174 70 I CB -0.009 37.578 38.000 -0.689 0.000 1.279 70 I HN 0.066 nan 8.210 nan 0.000 0.471 71 F N 2.303 122.246 119.950 -0.011 0.000 2.791 71 F HA 0.219 4.745 4.527 -0.001 0.000 0.316 71 F C 1.197 176.992 175.800 -0.008 0.000 1.134 71 F CA -0.695 57.306 58.000 0.002 0.000 1.222 71 F CB 0.837 39.853 39.000 0.028 0.000 1.034 71 F HN -0.010 nan 8.300 nan 0.000 0.516 72 T N -1.487 113.133 114.554 0.110 0.000 2.867 72 T HA 0.397 4.746 4.350 -0.001 0.000 0.297 72 T C 1.274 176.015 174.700 0.068 0.000 0.989 72 T CA 0.701 62.843 62.100 0.070 0.000 1.159 72 T CB 1.238 70.121 68.868 0.025 0.000 0.928 72 T HN 0.667 nan 8.240 nan 0.000 0.538 73 G N 2.981 111.816 108.800 0.057 0.000 2.195 73 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.246 73 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.246 73 G C 0.259 175.190 174.900 0.052 0.000 0.984 73 G CA -0.342 44.785 45.100 0.045 0.000 0.633 73 G HN 0.869 nan 8.290 nan 0.000 0.525 74 R N 0.808 121.355 120.500 0.078 0.000 2.340 74 R HA 0.542 4.881 4.340 -0.001 0.000 0.300 74 R C 0.955 177.268 176.300 0.022 0.000 1.069 74 R CA 0.248 56.384 56.100 0.061 0.000 0.984 74 R CB 1.237 31.599 30.300 0.103 0.000 1.003 74 R HN 0.736 nan 8.270 nan 0.000 0.459 75 V N 0.027 119.944 119.914 0.006 0.000 3.262 75 V HA 0.234 4.353 4.120 -0.001 0.000 0.313 75 V C 1.527 177.608 176.094 -0.021 0.000 1.070 75 V CA -0.720 61.578 62.300 -0.003 0.000 1.049 75 V CB 0.866 32.689 31.823 0.000 0.000 1.157 75 V HN 0.790 nan 8.190 nan 0.000 0.454 76 K N -0.962 119.429 120.400 -0.016 0.000 2.520 76 K HA -0.169 4.150 4.320 -0.001 0.000 0.197 76 K C 1.043 177.624 176.600 -0.032 0.000 1.043 76 K CA 1.828 58.101 56.287 -0.023 0.000 0.944 76 K CB -0.316 32.178 32.500 -0.011 0.000 0.770 76 K HN 0.714 nan 8.250 nan 0.000 0.480 77 D N 1.558 121.942 120.400 -0.026 0.000 2.224 77 D HA -0.085 4.554 4.640 -0.001 0.000 0.205 77 D C 1.284 177.563 176.300 -0.035 0.000 0.965 77 D CA 1.057 55.042 54.000 -0.024 0.000 0.852 77 D CB 0.326 41.118 40.800 -0.013 0.000 0.947 77 D HN 0.591 nan 8.370 nan 0.000 0.494 78 E N -0.723 119.447 120.200 -0.049 0.000 2.288 78 E HA 0.154 4.503 4.350 -0.001 0.000 0.200 78 E C 2.313 178.828 176.600 -0.141 0.000 0.880 78 E CA -0.218 56.144 56.400 -0.063 0.000 0.971 78 E CB 0.111 29.793 29.700 -0.029 0.000 0.954 78 E HN 0.120 nan 8.360 nan 0.000 0.489 79 I N 2.211 122.642 120.570 -0.230 0.000 2.145 79 I HA -0.225 3.944 4.170 -0.001 0.000 0.244 79 I C -0.603 175.302 176.117 -0.353 0.000 1.075 79 I CA 1.588 62.599 61.300 -0.483 0.000 1.332 79 I CB -1.278 36.460 38.000 -0.436 0.000 1.033 79 I HN 0.080 nan 8.210 nan 0.000 0.410 80 P HA -0.164 nan 4.420 nan 0.000 0.215 80 P C 1.560 178.788 177.300 -0.120 0.000 1.153 80 P CA 1.258 64.263 63.100 -0.158 0.000 0.853 80 P CB -0.003 31.635 31.700 -0.104 0.000 0.788 81 E N -0.226 119.920 120.200 -0.091 0.000 2.017 81 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 81 E C 2.089 178.671 176.600 -0.031 0.000 0.997 81 E CA 1.633 58.004 56.400 -0.049 0.000 0.804 81 E CB -0.942 28.739 29.700 -0.032 0.000 0.757 81 E HN 0.012 nan 8.360 nan 0.000 0.448 82 A N 1.326 124.127 122.820 -0.032 0.000 1.892 82 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 82 A C 2.302 179.940 177.584 0.090 0.000 1.188 82 A CA 1.815 53.881 52.037 0.048 0.000 0.631 82 A CB -0.825 18.244 19.000 0.116 0.000 0.822 82 A HN 0.320 nan 8.150 nan 0.000 0.447 83 L N -0.409 120.825 121.223 0.018 0.000 2.083 83 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 83 L C 2.414 179.298 176.870 0.024 0.000 1.083 83 L CA 2.139 57.022 54.840 0.070 0.000 0.752 83 L CB -0.583 41.414 42.059 -0.103 0.000 0.899 83 L HN 0.395 nan 8.230 nan 0.000 0.433 84 R N -0.391 120.102 120.500 -0.012 0.000 2.073 84 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 84 R C 2.262 178.582 176.300 0.034 0.000 1.134 84 R CA 1.925 58.025 56.100 0.001 0.000 0.952 84 R CB -0.520 29.773 30.300 -0.011 0.000 0.850 84 R HN 0.458 nan 8.270 nan 0.000 0.433 85 L N 0.686 121.933 121.223 0.040 0.000 2.017 85 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 85 L C 2.590 179.502 176.870 0.070 0.000 1.073 85 L CA 1.255 56.124 54.840 0.049 0.000 0.745 85 L CB -0.512 41.574 42.059 0.045 0.000 0.894 85 L HN 0.206 nan 8.230 nan 0.000 0.432 86 L N -0.510 120.771 121.223 0.096 0.000 1.994 86 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 86 L C 2.475 179.430 176.870 0.141 0.000 1.071 86 L CA 1.276 56.204 54.840 0.147 0.000 0.745 86 L CB -0.536 41.637 42.059 0.190 0.000 0.892 86 L HN 0.258 nan 8.230 nan 0.000 0.431 87 L N -0.689 120.572 121.223 0.064 0.000 2.353 87 L HA -0.205 4.134 4.340 -0.001 0.000 0.220 87 L C 2.546 179.501 176.870 0.142 0.000 1.133 87 L CA 0.825 55.641 54.840 -0.040 0.000 0.798 87 L CB -0.445 41.517 42.059 -0.162 0.000 0.922 87 L HN 0.396 nan 8.230 nan 0.000 0.445 88 Q N -0.062 119.809 119.800 0.119 0.000 2.123 88 Q HA -0.142 4.198 4.340 -0.001 0.000 0.199 88 Q C 2.402 178.476 176.000 0.123 0.000 0.966 88 Q CA 1.510 57.387 55.803 0.123 0.000 0.845 88 Q CB -0.013 28.771 28.738 0.076 0.000 0.907 88 Q HN 0.541 nan 8.270 nan 0.000 0.439 89 A N 0.321 123.205 122.820 0.107 0.000 1.930 89 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 89 A C 1.943 179.604 177.584 0.129 0.000 1.175 89 A CA 0.835 52.929 52.037 0.095 0.000 0.627 89 A CB -0.584 18.463 19.000 0.079 0.000 0.815 89 A HN 0.379 nan 8.150 nan 0.000 0.443 90 L N -0.585 120.733 121.223 0.157 0.000 2.131 90 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 90 L C 2.395 179.461 176.870 0.326 0.000 1.092 90 L CA 0.823 55.774 54.840 0.184 0.000 0.759 90 L CB -0.557 41.551 42.059 0.081 0.000 0.903 90 L HN 0.376 nan 8.230 nan 0.000 0.435 91 L N -0.104 121.341 121.223 0.369 0.000 2.265 91 L HA -0.194 4.145 4.340 -0.001 0.000 0.215 91 L C 1.977 178.969 176.870 0.203 0.000 1.117 91 L CA 1.205 56.253 54.840 0.347 0.000 0.782 91 L CB -0.237 41.955 42.059 0.221 0.000 0.914 91 L HN 0.260 nan 8.230 nan 0.000 0.441 92 K N -0.994 119.498 120.400 0.153 0.000 2.458 92 K HA 0.103 4.423 4.320 -0.001 0.000 0.194 92 K C -0.007 176.642 176.600 0.082 0.000 1.024 92 K CA -0.206 56.133 56.287 0.087 0.000 1.108 92 K CB 0.009 32.545 32.500 0.061 0.000 0.846 92 K HN 0.235 nan 8.250 nan 0.000 0.518 93 C N 1.896 121.277 119.300 0.135 0.000 2.239 93 C HA 0.240 4.699 4.460 -0.001 0.000 0.323 93 C C -1.449 173.602 174.990 0.101 0.000 1.205 93 C CA -1.615 57.471 59.018 0.112 0.000 1.584 93 C CB 0.825 28.640 27.740 0.124 0.000 2.201 93 C HN 0.256 nan 8.230 nan 0.000 0.475 94 P HA -0.055 nan 4.420 nan 0.000 0.223 94 P C 0.957 178.261 177.300 0.007 0.000 1.151 94 P CA 1.232 64.326 63.100 -0.010 0.000 0.787 94 P CB 0.164 31.859 31.700 -0.009 0.000 0.788 95 K N -1.214 119.208 120.400 0.038 0.000 2.358 95 K HA 0.138 4.457 4.320 -0.001 0.000 0.197 95 K C 0.221 176.841 176.600 0.034 0.000 1.025 95 K CA -0.436 55.882 56.287 0.051 0.000 1.104 95 K CB -0.016 32.514 32.500 0.050 0.000 0.855 95 K HN 0.007 nan 8.250 nan 0.000 0.531 96 L N 2.826 124.088 121.223 0.064 0.000 2.699 96 L HA -0.029 4.310 4.340 -0.001 0.000 0.283 96 L C 0.703 177.643 176.870 0.116 0.000 1.166 96 L CA 0.648 55.511 54.840 0.038 0.000 1.043 96 L CB -0.404 41.749 42.059 0.156 0.000 1.369 96 L HN 0.245 nan 8.230 nan 0.000 0.462 97 H N -0.105 119.064 119.070 0.164 0.000 2.563 97 H HA 0.331 4.886 4.556 -0.001 0.000 0.264 97 H C -0.030 175.406 175.328 0.181 0.000 0.957 97 H CA -0.020 56.121 56.048 0.154 0.000 1.173 97 H CB -0.053 29.785 29.762 0.128 0.000 1.420 97 H HN 0.416 nan 8.280 nan 0.000 0.551 98 T N 1.447 116.113 114.554 0.188 0.000 2.879 98 T HA 0.494 4.843 4.350 -0.001 0.000 0.290 98 T C -1.407 173.359 174.700 0.110 0.000 0.993 98 T CA -0.647 61.627 62.100 0.290 0.000 0.975 98 T CB 2.128 71.224 68.868 0.379 0.000 0.981 98 T HN 0.197 nan 8.240 nan 0.000 0.439 99 V N 4.939 124.946 119.914 0.154 0.000 2.638 99 V HA 0.693 4.812 4.120 -0.001 0.000 0.306 99 V C -1.415 174.753 176.094 0.124 0.000 1.052 99 V CA -0.842 61.473 62.300 0.024 0.000 0.885 99 V CB 1.683 33.479 31.823 -0.045 0.000 0.999 99 V HN 0.831 nan 8.190 nan 0.000 0.424 100 R N 6.090 126.612 120.500 0.035 0.000 2.393 100 R HA 0.579 4.918 4.340 -0.001 0.000 0.315 100 R C -0.500 175.872 176.300 0.121 0.000 0.952 100 R CA -0.532 55.639 56.100 0.118 0.000 0.842 100 R CB 1.896 32.187 30.300 -0.015 0.000 1.163 100 R HN 0.755 nan 8.270 nan 0.000 0.450 101 L N 1.339 122.679 121.223 0.194 0.000 3.122 101 L HA 0.215 4.554 4.340 -0.001 0.000 0.274 101 L C -0.071 176.906 176.870 0.179 0.000 1.222 101 L CA -0.038 54.945 54.840 0.238 0.000 1.028 101 L CB 1.166 43.424 42.059 0.331 0.000 1.386 101 L HN 0.515 nan 8.230 nan 0.000 0.578 102 S N 0.315 116.105 115.700 0.150 0.000 2.576 102 S HA 0.012 4.481 4.470 -0.001 0.000 0.272 102 S C 0.328 174.932 174.600 0.007 0.000 1.352 102 S CA -0.086 58.178 58.200 0.107 0.000 1.021 102 S CB 0.305 63.614 63.200 0.183 0.000 0.887 102 S HN 0.408 nan 8.310 nan 0.000 0.542 103 D N 1.221 121.607 120.400 -0.024 0.000 2.699 103 D HA -0.145 4.495 4.640 -0.001 0.000 0.239 103 D C -0.834 175.386 176.300 -0.133 0.000 1.136 103 D CA 0.698 54.661 54.000 -0.061 0.000 0.668 103 D CB -1.295 39.497 40.800 -0.014 0.000 1.060 103 D HN 0.437 nan 8.370 nan 0.000 0.429 104 N N -0.090 118.430 118.700 -0.300 0.000 2.295 104 N HA 0.458 5.197 4.740 -0.001 0.000 0.293 104 N C -0.378 174.786 175.510 -0.578 0.000 1.040 104 N CA -0.443 52.349 53.050 -0.430 0.000 0.840 104 N CB 1.808 39.888 38.487 -0.677 0.000 1.468 104 N HN 0.123 nan 8.380 nan 0.000 0.478 105 A N 2.523 125.200 122.820 -0.238 0.000 2.475 105 A HA 0.301 4.620 4.320 -0.001 0.000 0.293 105 A C -0.080 177.537 177.584 0.055 0.000 1.252 105 A CA 0.291 52.272 52.037 -0.093 0.000 0.920 105 A CB -0.630 18.367 19.000 -0.004 0.000 1.125 105 A HN 0.563 nan 8.150 nan 0.000 0.528 106 F N 2.240 122.211 119.950 0.035 0.000 2.534 106 F HA 0.453 4.980 4.527 -0.001 0.000 0.274 106 F C 1.807 177.614 175.800 0.010 0.000 0.917 106 F CA 0.165 58.176 58.000 0.018 0.000 1.145 106 F CB -1.175 37.852 39.000 0.045 0.000 1.145 106 F HN 0.864 nan 8.300 nan 0.000 0.746 107 G N 1.440 110.390 108.800 0.250 0.000 2.801 107 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.244 107 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.244 107 G C -2.064 172.895 174.900 0.099 0.000 1.385 107 G CA -0.231 44.950 45.100 0.135 0.000 0.894 107 G HN 0.176 nan 8.290 nan 0.000 0.562 108 P HA -0.080 nan 4.420 nan 0.000 0.216 108 P C 2.046 179.355 177.300 0.015 0.000 1.150 108 P CA 2.564 65.684 63.100 0.035 0.000 0.837 108 P CB -0.096 31.621 31.700 0.029 0.000 0.786 109 T N -2.342 112.224 114.554 0.021 0.000 3.139 109 T HA -0.025 4.325 4.350 -0.001 0.000 0.267 109 T C 1.049 175.734 174.700 -0.024 0.000 1.164 109 T CA 1.155 63.257 62.100 0.002 0.000 1.075 109 T CB -0.762 68.111 68.868 0.009 0.000 0.904 109 T HN 0.066 nan 8.240 nan 0.000 0.540 110 A N 0.319 123.116 122.820 -0.038 0.000 2.569 110 A HA 0.315 4.635 4.320 -0.001 0.000 0.284 110 A C 1.578 179.049 177.584 -0.188 0.000 0.948 110 A CA 0.164 52.120 52.037 -0.136 0.000 1.007 110 A CB 0.030 18.917 19.000 -0.188 0.000 1.232 110 A HN 0.651 nan 8.150 nan 0.000 0.530 111 Q N -0.407 119.337 119.800 -0.093 0.000 2.369 111 Q HA -0.114 4.225 4.340 -0.001 0.000 0.206 111 Q C 1.090 177.048 176.000 -0.069 0.000 0.963 111 Q CA 1.372 57.132 55.803 -0.073 0.000 0.894 111 Q CB -0.119 28.607 28.738 -0.019 0.000 0.965 111 Q HN 0.348 nan 8.270 nan 0.000 0.475 112 E N 1.956 122.115 120.200 -0.069 0.000 2.013 112 E HA -0.123 4.227 4.350 -0.001 0.000 0.202 112 E C -0.636 175.939 176.600 -0.041 0.000 1.018 112 E CA 1.693 58.065 56.400 -0.047 0.000 0.834 112 E CB -1.308 28.366 29.700 -0.043 0.000 0.770 112 E HN 0.343 nan 8.360 nan 0.000 0.459 113 P HA -0.167 nan 4.420 nan 0.000 0.216 113 P C 1.313 178.610 177.300 -0.006 0.000 1.153 113 P CA 0.933 64.008 63.100 -0.041 0.000 0.858 113 P CB 0.048 31.689 31.700 -0.098 0.000 0.789 114 L N -0.787 120.393 121.223 -0.072 0.000 1.955 114 L HA -0.178 4.161 4.340 -0.001 0.000 0.213 114 L C 2.410 179.326 176.870 0.077 0.000 1.072 114 L CA 1.779 56.614 54.840 -0.007 0.000 0.755 114 L CB -1.537 40.481 42.059 -0.068 0.000 0.888 114 L HN -0.065 nan 8.230 nan 0.000 0.432 115 I N -0.645 119.942 120.570 0.028 0.000 2.194 115 I HA -0.351 3.818 4.170 -0.001 0.000 0.246 115 I C 2.291 178.433 176.117 0.041 0.000 1.093 115 I CA 1.630 62.944 61.300 0.024 0.000 1.355 115 I CB -0.514 37.484 38.000 -0.004 0.000 1.046 115 I HN 0.391 nan 8.210 nan 0.000 0.413 116 D N 1.048 121.479 120.400 0.052 0.000 2.088 116 D HA -0.268 4.371 4.640 -0.001 0.000 0.191 116 D C 2.091 178.448 176.300 0.096 0.000 0.992 116 D CA 1.626 55.662 54.000 0.060 0.000 0.831 116 D CB -0.342 40.497 40.800 0.065 0.000 0.973 116 D HN 0.240 nan 8.370 nan 0.000 0.447 117 F N 1.174 121.127 119.950 0.005 0.000 2.025 117 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 117 F C 2.270 178.096 175.800 0.044 0.000 1.132 117 F CA 1.577 59.592 58.000 0.024 0.000 1.191 117 F CB -0.554 38.447 39.000 0.002 0.000 0.963 117 F HN -0.003 nan 8.300 nan 0.000 0.481 118 L N 0.225 121.552 121.223 0.173 0.000 2.551 118 L HA -0.181 4.159 4.340 -0.001 0.000 0.230 118 L C 2.089 178.937 176.870 -0.036 0.000 1.163 118 L CA 1.225 56.100 54.840 0.058 0.000 0.826 118 L CB -0.940 41.201 42.059 0.138 0.000 0.943 118 L HN 0.387 nan 8.230 nan 0.000 0.452 119 S N -2.138 113.533 115.700 -0.050 0.000 2.512 119 S HA 0.092 4.561 4.470 -0.001 0.000 0.216 119 S C 1.448 176.003 174.600 -0.076 0.000 1.006 119 S CA -0.413 57.757 58.200 -0.051 0.000 0.915 119 S CB 0.295 63.473 63.200 -0.037 0.000 0.824 119 S HN 0.378 nan 8.310 nan 0.000 0.497 120 K N 0.166 120.495 120.400 -0.118 0.000 2.438 120 K HA 0.179 4.498 4.320 -0.001 0.000 0.206 120 K C -0.062 176.433 176.600 -0.176 0.000 1.081 120 K CA -0.196 56.019 56.287 -0.121 0.000 1.053 120 K CB 0.299 32.749 32.500 -0.083 0.000 0.908 120 K HN 0.388 nan 8.250 nan 0.000 0.556 121 H N 2.620 121.459 119.070 -0.386 0.000 2.882 121 H HA 0.049 4.604 4.556 -0.001 0.000 0.258 121 H C 0.621 175.816 175.328 -0.222 0.000 1.579 121 H CA 0.247 56.048 56.048 -0.412 0.000 1.340 121 H CB 0.416 29.658 29.762 -0.866 0.000 1.645 121 H HN 0.188 nan 8.280 nan 0.000 0.541 122 T N 1.104 115.475 114.554 -0.305 0.000 2.849 122 T HA -0.080 4.270 4.350 -0.001 0.000 0.270 122 T C -1.037 173.564 174.700 -0.165 0.000 1.066 122 T CA 0.293 62.281 62.100 -0.187 0.000 1.130 122 T CB -0.762 68.015 68.868 -0.151 0.000 0.864 122 T HN 0.408 nan 8.240 nan 0.000 0.481 123 P HA 0.161 nan 4.420 nan 0.000 0.223 123 P C 0.634 177.976 177.300 0.071 0.000 1.151 123 P CA -0.037 62.993 63.100 -0.116 0.000 0.787 123 P CB -0.227 31.362 31.700 -0.185 0.000 0.788 124 L N 0.625 121.954 121.223 0.177 0.000 2.615 124 L HA -0.124 4.215 4.340 -0.001 0.000 0.284 124 L C 1.085 177.999 176.870 0.074 0.000 1.237 124 L CA 1.455 56.420 54.840 0.208 0.000 0.905 124 L CB -0.226 41.955 42.059 0.204 0.000 1.149 124 L HN 0.031 nan 8.230 nan 0.000 0.499 125 E N 2.655 122.871 120.200 0.026 0.000 2.489 125 E HA 0.179 4.528 4.350 -0.001 0.000 0.208 125 E C -0.579 175.705 176.600 -0.527 0.000 0.814 125 E CA -0.139 56.115 56.400 -0.244 0.000 1.348 125 E CB 0.541 30.055 29.700 -0.310 0.000 1.334 125 E HN 0.584 nan 8.360 nan 0.000 0.672 126 H N 0.672 119.846 119.070 0.174 0.000 2.906 126 H HA 0.313 4.869 4.556 -0.001 0.000 0.324 126 H C -1.256 174.183 175.328 0.185 0.000 0.973 126 H CA -0.661 55.487 56.048 0.168 0.000 1.321 126 H CB 1.771 31.700 29.762 0.280 0.000 1.535 126 H HN -0.015 nan 8.280 nan 0.000 0.518 127 L N 4.116 125.410 121.223 0.118 0.000 2.296 127 L HA 0.349 4.689 4.340 -0.001 0.000 0.286 127 L C -1.473 175.362 176.870 -0.059 0.000 1.023 127 L CA -0.536 54.373 54.840 0.114 0.000 0.812 127 L CB 0.524 42.640 42.059 0.094 0.000 1.223 127 L HN 0.369 nan 8.230 nan 0.000 0.421 128 Y N 6.275 126.657 120.300 0.136 0.000 2.464 128 Y HA 0.517 5.067 4.550 -0.001 0.000 0.326 128 Y C -0.348 175.644 175.900 0.153 0.000 0.969 128 Y CA -0.519 57.658 58.100 0.128 0.000 1.270 128 Y CB 1.452 39.967 38.460 0.092 0.000 1.103 128 Y HN 0.466 nan 8.280 nan 0.000 0.491 129 L N 4.396 125.755 121.223 0.227 0.000 2.732 129 L HA 0.298 4.638 4.340 -0.001 0.000 0.246 129 L C -0.828 176.167 176.870 0.209 0.000 1.407 129 L CA -0.138 54.842 54.840 0.233 0.000 0.861 129 L CB -0.262 41.933 42.059 0.225 0.000 1.161 129 L HN 0.569 nan 8.230 nan 0.000 0.510 130 H N 2.380 121.519 119.070 0.116 0.000 2.458 130 H HA 0.246 4.802 4.556 -0.001 0.000 0.330 130 H C 0.103 175.457 175.328 0.044 0.000 1.111 130 H CA -0.043 56.048 56.048 0.073 0.000 1.245 130 H CB 1.068 30.885 29.762 0.092 0.000 1.456 130 H HN 0.567 nan 8.280 nan 0.000 0.488 131 N N 4.046 122.501 118.700 -0.407 0.000 2.681 131 N HA -0.222 4.517 4.740 -0.001 0.000 0.259 131 N C -0.800 174.639 175.510 -0.119 0.000 1.066 131 N CA 0.562 53.460 53.050 -0.253 0.000 0.717 131 N CB -0.624 37.772 38.487 -0.151 0.000 0.885 131 N HN 0.725 nan 8.380 nan 0.000 0.547 132 N N -0.220 118.435 118.700 -0.075 0.000 2.159 132 N HA 0.208 4.947 4.740 -0.001 0.000 0.217 132 N C 0.838 176.357 175.510 0.014 0.000 1.223 132 N CA 0.325 53.342 53.050 -0.055 0.000 0.896 132 N CB 0.864 39.398 38.487 0.077 0.000 1.064 132 N HN 0.481 nan 8.380 nan 0.000 0.518 133 G N 1.530 110.333 108.800 0.005 0.000 2.273 133 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.280 133 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.280 133 G C 0.778 175.723 174.900 0.076 0.000 1.047 133 G CA 0.365 45.483 45.100 0.029 0.000 0.869 133 G HN 0.229 nan 8.290 nan 0.000 0.502 134 L N -0.004 121.279 121.223 0.099 0.000 1.944 134 L HA 0.227 4.567 4.340 -0.001 0.000 0.218 134 L C 2.009 178.937 176.870 0.097 0.000 1.075 134 L CA 2.013 56.929 54.840 0.127 0.000 0.767 134 L CB -0.829 41.322 42.059 0.153 0.000 0.890 134 L HN 1.575 nan 8.230 nan 0.000 0.434 135 G N -2.404 106.446 108.800 0.083 0.000 2.612 135 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.686 135 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.686 135 G C -2.534 172.420 174.900 0.090 0.000 1.274 135 G CA -0.387 44.755 45.100 0.070 0.000 0.849 135 G HN 0.020 nan 8.290 nan 0.000 0.595 136 P HA -0.009 nan 4.420 nan 0.000 0.221 136 P C 1.712 179.066 177.300 0.090 0.000 1.150 136 P CA 1.332 64.490 63.100 0.097 0.000 0.800 136 P CB 0.196 31.938 31.700 0.071 0.000 0.787 137 Q N 0.153 119.992 119.800 0.065 0.000 1.946 137 Q HA -0.009 4.330 4.340 -0.001 0.000 0.199 137 Q C 2.420 178.451 176.000 0.051 0.000 0.979 137 Q CA 2.051 57.882 55.803 0.048 0.000 0.834 137 Q CB -1.705 27.053 28.738 0.034 0.000 0.899 137 Q HN 0.113 nan 8.270 nan 0.000 0.431 138 A N 0.374 123.230 122.820 0.060 0.000 1.972 138 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 138 A C 2.240 179.880 177.584 0.094 0.000 1.169 138 A CA 1.690 53.764 52.037 0.062 0.000 0.635 138 A CB -1.278 17.764 19.000 0.071 0.000 0.810 138 A HN 0.460 nan 8.150 nan 0.000 0.446 139 G N -0.507 108.382 108.800 0.149 0.000 2.422 139 G HA2 0.001 3.960 3.960 -0.001 0.000 0.218 139 G HA3 0.001 3.960 3.960 -0.001 0.000 0.218 139 G C 1.699 176.721 174.900 0.204 0.000 1.146 139 G CA 1.331 46.597 45.100 0.276 0.000 0.769 139 G HN 0.779 nan 8.290 nan 0.000 0.547 140 A N 0.622 123.498 122.820 0.094 0.000 1.930 140 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 140 A C 2.293 179.794 177.584 -0.138 0.000 1.175 140 A CA 1.791 53.800 52.037 -0.047 0.000 0.627 140 A CB -0.279 18.718 19.000 -0.005 0.000 0.815 140 A HN 0.361 nan 8.150 nan 0.000 0.443 141 K N -0.347 120.014 120.400 -0.066 0.000 2.097 141 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 141 K C 1.755 178.289 176.600 -0.111 0.000 1.050 141 K CA 1.192 57.433 56.287 -0.077 0.000 0.938 141 K CB -0.247 32.234 32.500 -0.031 0.000 0.718 141 K HN 0.394 nan 8.250 nan 0.000 0.442 142 I N 1.151 121.669 120.570 -0.086 0.000 2.226 142 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 142 I C 2.488 178.415 176.117 -0.315 0.000 1.100 142 I CA 1.169 62.416 61.300 -0.088 0.000 1.374 142 I CB -1.243 36.800 38.000 0.072 0.000 1.057 142 I HN 0.096 nan 8.210 nan 0.000 0.413 143 A N 1.088 123.528 122.820 -0.634 0.000 1.940 143 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 143 A C 2.450 179.692 177.584 -0.570 0.000 1.176 143 A CA 1.402 52.774 52.037 -1.109 0.000 0.631 143 A CB -0.514 17.489 19.000 -1.662 0.000 0.814 143 A HN 0.376 nan 8.150 nan 0.000 0.446 144 R N -0.650 119.636 120.500 -0.356 0.000 2.073 144 R HA 0.048 4.388 4.340 -0.001 0.000 0.229 144 R C 2.507 178.711 176.300 -0.160 0.000 1.120 144 R CA 0.998 56.967 56.100 -0.219 0.000 0.967 144 R CB -0.486 29.722 30.300 -0.153 0.000 0.862 144 R HN 0.477 nan 8.270 nan 0.000 0.436 145 A N 1.488 124.222 122.820 -0.143 0.000 1.908 145 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 145 A C 2.018 179.555 177.584 -0.078 0.000 1.181 145 A CA 1.240 53.224 52.037 -0.087 0.000 0.627 145 A CB -0.395 18.570 19.000 -0.058 0.000 0.818 145 A HN 0.108 nan 8.150 nan 0.000 0.445 146 L N -0.233 120.920 121.223 -0.116 0.000 2.201 146 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 146 L C 2.539 179.438 176.870 0.047 0.000 1.105 146 L CA 1.742 56.549 54.840 -0.054 0.000 0.775 146 L CB -1.016 40.949 42.059 -0.157 0.000 0.913 146 L HN 0.503 nan 8.230 nan 0.000 0.440 147 Q N -1.230 118.538 119.800 -0.052 0.000 2.119 147 Q HA -0.173 4.167 4.340 -0.001 0.000 0.201 147 Q C 2.010 177.975 176.000 -0.058 0.000 0.972 147 Q CA 0.997 56.768 55.803 -0.054 0.000 0.847 147 Q CB 0.023 28.700 28.738 -0.101 0.000 0.903 147 Q HN 0.408 nan 8.270 nan 0.000 0.433 148 E N 0.794 120.960 120.200 -0.056 0.000 2.038 148 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 148 E C 2.035 178.608 176.600 -0.045 0.000 1.000 148 E CA 0.753 57.120 56.400 -0.054 0.000 0.803 148 E CB -0.313 29.356 29.700 -0.051 0.000 0.750 148 E HN 0.192 nan 8.360 nan 0.000 0.448 149 L N 1.145 122.358 121.223 -0.017 0.000 2.051 149 L HA -0.236 4.103 4.340 -0.001 0.000 0.214 149 L C 2.214 179.079 176.870 -0.008 0.000 1.076 149 L CA 2.380 57.223 54.840 0.005 0.000 0.758 149 L CB -0.971 41.127 42.059 0.065 0.000 0.890 149 L HN 0.083 nan 8.230 nan 0.000 0.433 150 A N -1.518 121.268 122.820 -0.057 0.000 1.940 150 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 150 A C 2.264 179.762 177.584 -0.144 0.000 1.176 150 A CA 2.055 53.958 52.037 -0.224 0.000 0.631 150 A CB -1.030 17.685 19.000 -0.476 0.000 0.814 150 A HN 0.337 nan 8.150 nan 0.000 0.446 151 V N 0.878 120.727 119.914 -0.108 0.000 2.358 151 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 151 V C 2.145 178.197 176.094 -0.070 0.000 1.047 151 V CA 1.995 64.244 62.300 -0.085 0.000 1.035 151 V CB -0.899 30.881 31.823 -0.072 0.000 0.658 151 V HN 0.548 nan 8.190 nan 0.000 0.452 152 N N 0.095 118.756 118.700 -0.064 0.000 2.309 152 N HA -0.109 4.630 4.740 -0.001 0.000 0.182 152 N C 1.797 177.270 175.510 -0.062 0.000 1.018 152 N CA 1.001 54.015 53.050 -0.061 0.000 0.876 152 N CB -0.162 38.287 38.487 -0.063 0.000 0.972 152 N HN 0.516 nan 8.380 nan 0.000 0.434 153 K N 1.036 121.400 120.400 -0.061 0.000 2.031 153 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 153 K C 1.941 178.508 176.600 -0.055 0.000 1.049 153 K CA 0.824 57.078 56.287 -0.055 0.000 0.939 153 K CB 0.007 32.482 32.500 -0.042 0.000 0.717 153 K HN 0.056 nan 8.250 nan 0.000 0.438 154 K N 0.711 121.074 120.400 -0.063 0.000 2.147 154 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 154 K C 1.686 178.258 176.600 -0.047 0.000 1.049 154 K CA 1.241 57.494 56.287 -0.056 0.000 0.936 154 K CB -0.015 32.446 32.500 -0.065 0.000 0.722 154 K HN 0.113 nan 8.250 nan 0.000 0.446 155 A N 0.631 123.422 122.820 -0.048 0.000 2.235 155 A HA -0.009 4.310 4.320 -0.001 0.000 0.208 155 A C 0.879 178.440 177.584 -0.040 0.000 1.172 155 A CA 0.735 52.747 52.037 -0.042 0.000 0.786 155 A CB 0.052 19.026 19.000 -0.043 0.000 0.804 155 A HN 0.286 nan 8.150 nan 0.000 0.479 156 K N -0.603 119.772 120.400 -0.043 0.000 2.564 156 K HA 0.144 4.463 4.320 -0.001 0.000 0.201 156 K C -0.607 175.971 176.600 -0.036 0.000 1.086 156 K CA -0.280 55.982 56.287 -0.041 0.000 1.062 156 K CB 0.308 32.778 32.500 -0.051 0.000 0.849 156 K HN 0.317 nan 8.250 nan 0.000 0.529 157 N N 1.517 120.198 118.700 -0.033 0.000 2.699 157 N HA -0.238 4.501 4.740 -0.001 0.000 0.256 157 N C -0.710 174.785 175.510 -0.026 0.000 0.993 157 N CA 0.881 53.916 53.050 -0.026 0.000 0.759 157 N CB -0.898 37.577 38.487 -0.020 0.000 0.906 157 N HN 0.453 nan 8.380 nan 0.000 0.541 158 A N -0.109 122.693 122.820 -0.031 0.000 2.279 158 A HA 0.718 5.037 4.320 -0.001 0.000 0.303 158 A C -1.877 175.695 177.584 -0.020 0.000 1.108 158 A CA -1.248 50.772 52.037 -0.030 0.000 0.830 158 A CB 0.476 19.451 19.000 -0.043 0.000 1.106 158 A HN 0.116 nan 8.150 nan 0.000 0.493 159 P HA 0.309 nan 4.420 nan 0.000 0.269 159 P C -2.469 174.824 177.300 -0.012 0.000 1.209 159 P CA -0.697 62.396 63.100 -0.011 0.000 0.776 159 P CB -0.174 31.522 31.700 -0.006 0.000 0.876 160 P HA 0.065 nan 4.420 nan 0.000 0.271 160 P C -0.686 176.610 177.300 -0.007 0.000 1.233 160 P CA -0.279 62.821 63.100 0.000 0.000 0.789 160 P CB 0.329 32.015 31.700 -0.024 0.000 0.951 161 L N 2.104 123.367 121.223 0.066 0.000 2.326 161 L HA 0.236 4.576 4.340 -0.001 0.000 0.278 161 L C 1.119 177.942 176.870 -0.079 0.000 1.092 161 L CA 0.470 55.302 54.840 -0.013 0.000 0.810 161 L CB 0.407 42.453 42.059 -0.022 0.000 1.153 161 L HN 0.236 nan 8.230 nan 0.000 0.439 162 R N 1.623 122.018 120.500 -0.174 0.000 2.225 162 R HA 0.364 4.703 4.340 -0.001 0.000 0.194 162 R C -0.257 176.051 176.300 0.013 0.000 0.949 162 R CA 0.121 56.142 56.100 -0.133 0.000 1.088 162 R CB 0.152 30.377 30.300 -0.125 0.000 1.106 162 R HN 0.643 nan 8.270 nan 0.000 0.566 163 S N 0.645 116.361 115.700 0.027 0.000 2.538 163 S HA 0.605 5.074 4.470 -0.001 0.000 0.288 163 S C -0.522 174.072 174.600 -0.012 0.000 1.108 163 S CA -0.533 57.718 58.200 0.086 0.000 0.971 163 S CB 2.339 65.694 63.200 0.258 0.000 1.041 163 S HN 0.035 nan 8.310 nan 0.000 0.483 164 I N 3.611 124.167 120.570 -0.024 0.000 2.468 164 I HA 0.358 4.527 4.170 -0.001 0.000 0.284 164 I C -1.284 174.784 176.117 -0.082 0.000 1.038 164 I CA -0.512 60.780 61.300 -0.014 0.000 1.083 164 I CB 1.353 39.436 38.000 0.139 0.000 1.223 164 I HN 0.416 nan 8.210 nan 0.000 0.443 165 I N 5.953 126.408 120.570 -0.192 0.000 2.388 165 I HA 0.202 4.371 4.170 -0.001 0.000 0.281 165 I C -0.188 175.937 176.117 0.014 0.000 1.046 165 I CA -0.569 60.636 61.300 -0.158 0.000 1.187 165 I CB 1.025 38.794 38.000 -0.384 0.000 1.351 165 I HN 0.580 nan 8.210 nan 0.000 0.472 166 C N 5.756 125.077 119.300 0.035 0.000 3.445 166 C HA 0.797 5.257 4.460 -0.001 0.000 0.213 166 C C 0.488 175.469 174.990 -0.015 0.000 1.319 166 C CA -0.157 58.877 59.018 0.028 0.000 1.402 166 C CB -0.518 27.180 27.740 -0.068 0.000 1.819 166 C HN 0.913 nan 8.230 nan 0.000 0.491 167 G N 1.258 110.104 108.800 0.076 0.000 2.685 167 G HA2 0.659 4.618 3.960 -0.001 0.000 0.298 167 G HA3 0.659 4.618 3.960 -0.001 0.000 0.298 167 G C -0.202 174.488 174.900 -0.350 0.000 1.277 167 G CA -0.678 44.381 45.100 -0.068 0.000 0.986 167 G HN 0.705 nan 8.290 nan 0.000 0.487 168 R N -0.657 119.715 120.500 -0.214 0.000 3.531 168 R HA -0.136 4.203 4.340 -0.001 0.000 0.280 168 R C 0.029 176.236 176.300 -0.156 0.000 1.130 168 R CA 0.670 56.647 56.100 -0.204 0.000 0.757 168 R CB -1.280 28.828 30.300 -0.321 0.000 1.218 168 R HN 0.458 nan 8.270 nan 0.000 0.454 169 N N 0.641 119.281 118.700 -0.100 0.000 2.170 169 N HA 0.091 4.830 4.740 -0.001 0.000 0.222 169 N C -0.288 175.216 175.510 -0.009 0.000 1.218 169 N CA -0.227 52.798 53.050 -0.042 0.000 0.889 169 N CB 0.503 38.982 38.487 -0.014 0.000 1.083 169 N HN 0.209 nan 8.380 nan 0.000 0.520 170 R N 1.049 121.538 120.500 -0.019 0.000 3.333 170 R HA -0.163 4.177 4.340 -0.001 0.000 0.256 170 R C 0.784 177.097 176.300 0.021 0.000 1.010 170 R CA 0.151 56.252 56.100 0.002 0.000 0.680 170 R CB -2.155 28.152 30.300 0.011 0.000 1.102 170 R HN 0.312 nan 8.270 nan 0.000 0.440 171 L N 0.090 121.317 121.223 0.006 0.000 2.191 171 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 171 L C 1.096 178.000 176.870 0.056 0.000 1.103 171 L CA 1.350 56.214 54.840 0.040 0.000 0.769 171 L CB -0.372 41.645 42.059 -0.071 0.000 0.908 171 L HN 0.422 nan 8.230 nan 0.000 0.438 172 E N -0.866 119.351 120.200 0.028 0.000 7.265 172 E HA -0.341 4.008 4.350 -0.001 0.000 0.164 172 E C 0.472 177.101 176.600 0.049 0.000 1.481 172 E CA 0.898 57.319 56.400 0.034 0.000 2.570 172 E CB -0.545 29.177 29.700 0.037 0.000 1.722 172 E HN 0.367 nan 8.360 nan 0.000 0.432 173 N N -0.044 118.681 118.700 0.042 0.000 2.244 173 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 173 N C 1.825 177.370 175.510 0.058 0.000 1.016 173 N CA 0.642 53.719 53.050 0.045 0.000 0.866 173 N CB -0.300 38.202 38.487 0.025 0.000 0.980 173 N HN 0.529 nan 8.380 nan 0.000 0.430 174 G N 0.702 109.536 108.800 0.056 0.000 2.503 174 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.221 174 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.221 174 G C 1.405 176.359 174.900 0.090 0.000 1.131 174 G CA 1.386 46.521 45.100 0.059 0.000 0.756 174 G HN 0.453 nan 8.290 nan 0.000 0.572 175 S N -0.685 115.108 115.700 0.155 0.000 2.557 175 S HA 0.287 4.756 4.470 -0.001 0.000 0.223 175 S C 1.883 176.697 174.600 0.357 0.000 0.969 175 S CA -0.160 58.186 58.200 0.243 0.000 0.927 175 S CB 0.176 63.595 63.200 0.365 0.000 0.806 175 S HN 0.078 nan 8.310 nan 0.000 0.489 176 M N 1.827 121.589 119.600 0.269 0.000 2.394 176 M HA 0.167 4.646 4.480 -0.001 0.000 0.264 176 M C 1.747 178.264 176.300 0.362 0.000 1.073 176 M CA 1.013 56.513 55.300 0.332 0.000 1.111 176 M CB -1.072 31.682 32.600 0.257 0.000 1.401 176 M HN 0.374 nan 8.290 nan 0.000 0.448 177 K N -0.045 120.479 120.400 0.206 0.000 2.097 177 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 177 K C 1.996 178.701 176.600 0.175 0.000 1.050 177 K CA 1.101 57.508 56.287 0.199 0.000 0.938 177 K CB 0.031 32.546 32.500 0.025 0.000 0.718 177 K HN 0.117 nan 8.250 nan 0.000 0.442 178 E N -0.153 120.094 120.200 0.078 0.000 2.107 178 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 178 E C 1.485 178.000 176.600 -0.142 0.000 0.982 178 E CA 1.112 57.474 56.400 -0.064 0.000 0.809 178 E CB -0.064 29.542 29.700 -0.155 0.000 0.756 178 E HN 0.276 nan 8.360 nan 0.000 0.459 179 W N 0.498 121.785 121.300 -0.022 0.000 2.388 179 W HA -0.039 4.620 4.660 -0.001 0.000 0.294 179 W C 2.314 178.748 176.519 -0.141 0.000 1.212 179 W CA 1.244 58.498 57.345 -0.152 0.000 1.271 179 W CB -0.365 29.047 29.460 -0.081 0.000 1.126 179 W HN 0.122 nan 8.180 nan 0.000 0.535 180 A N 0.508 123.501 122.820 0.287 0.000 1.908 180 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 180 A C 1.860 179.545 177.584 0.168 0.000 1.181 180 A CA 1.976 54.181 52.037 0.280 0.000 0.627 180 A CB -0.662 18.432 19.000 0.156 0.000 0.818 180 A HN 0.315 nan 8.150 nan 0.000 0.445 181 K N -1.009 119.433 120.400 0.070 0.000 2.211 181 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 181 K C 2.005 178.580 176.600 -0.041 0.000 1.050 181 K CA 1.533 57.821 56.287 0.001 0.000 0.945 181 K CB -0.263 32.220 32.500 -0.028 0.000 0.732 181 K HN 0.481 nan 8.250 nan 0.000 0.451 182 T N 0.764 115.239 114.554 -0.133 0.000 2.737 182 T HA -0.071 4.279 4.350 -0.001 0.000 0.265 182 T C 1.463 176.175 174.700 0.021 0.000 1.038 182 T CA 1.148 63.150 62.100 -0.163 0.000 1.144 182 T CB -0.266 68.333 68.868 -0.450 0.000 0.866 182 T HN 0.163 nan 8.240 nan 0.000 0.434 183 F N 1.374 121.452 119.950 0.213 0.000 2.365 183 F HA -0.042 4.484 4.527 -0.001 0.000 0.300 183 F C 2.690 178.593 175.800 0.172 0.000 1.090 183 F CA 0.491 58.625 58.000 0.223 0.000 1.408 183 F CB -0.286 38.855 39.000 0.236 0.000 1.060 183 F HN 0.177 nan 8.300 nan 0.000 0.534 184 Q N -0.605 119.324 119.800 0.214 0.000 2.245 184 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 184 Q C 2.145 178.136 176.000 -0.014 0.000 0.955 184 Q CA 1.136 56.951 55.803 0.019 0.000 0.870 184 Q CB 0.011 28.669 28.738 -0.132 0.000 0.945 184 Q HN 0.226 nan 8.270 nan 0.000 0.461 185 S N -0.470 115.235 115.700 0.008 0.000 2.470 185 S HA -0.019 4.450 4.470 -0.001 0.000 0.225 185 S C -0.227 174.206 174.600 -0.277 0.000 1.006 185 S CA 0.515 58.630 58.200 -0.142 0.000 0.934 185 S CB 0.099 63.190 63.200 -0.183 0.000 0.778 185 S HN 0.368 nan 8.310 nan 0.000 0.517 186 H N 0.472 119.583 119.070 0.067 0.000 2.541 186 H HA 0.377 4.932 4.556 -0.001 0.000 0.246 186 H C 0.242 175.644 175.328 0.124 0.000 1.341 186 H CA -0.365 55.730 56.048 0.080 0.000 1.469 186 H CB 0.378 30.195 29.762 0.093 0.000 1.472 186 H HN 0.031 nan 8.280 nan 0.000 0.503 187 R N 1.673 122.272 120.500 0.165 0.000 2.335 187 R HA 0.172 4.512 4.340 -0.001 0.000 0.223 187 R C 0.083 176.461 176.300 0.129 0.000 0.940 187 R CA 0.272 56.474 56.100 0.169 0.000 1.086 187 R CB 0.392 30.779 30.300 0.144 0.000 1.073 187 R HN 0.460 nan 8.270 nan 0.000 0.504 188 L N 0.946 122.225 121.223 0.093 0.000 3.168 188 L HA 0.288 4.627 4.340 -0.001 0.000 0.277 188 L C -0.043 176.775 176.870 -0.086 0.000 1.245 188 L CA -0.243 54.603 54.840 0.011 0.000 1.035 188 L CB 0.414 42.459 42.059 -0.024 0.000 1.399 188 L HN 0.097 nan 8.230 nan 0.000 0.580 189 L N -0.223 121.012 121.223 0.019 0.000 2.456 189 L HA 0.041 4.381 4.340 -0.001 0.000 0.272 189 L C 1.188 178.079 176.870 0.034 0.000 1.189 189 L CA 0.356 55.198 54.840 0.002 0.000 0.846 189 L CB 1.016 43.127 42.059 0.088 0.000 1.111 189 L HN 0.292 nan 8.230 nan 0.000 0.475 190 H N -0.207 118.882 119.070 0.031 0.000 2.545 190 H HA 0.159 4.715 4.556 -0.001 0.000 0.283 190 H C -0.172 175.137 175.328 -0.032 0.000 0.997 190 H CA -0.053 56.000 56.048 0.010 0.000 1.269 190 H CB 1.000 30.789 29.762 0.046 0.000 1.451 190 H HN 0.499 nan 8.280 nan 0.000 0.508 191 T N 1.660 116.281 114.554 0.112 0.000 2.841 191 T HA 0.415 4.765 4.350 -0.001 0.000 0.285 191 T C -1.472 173.212 174.700 -0.027 0.000 0.991 191 T CA -0.538 61.572 62.100 0.017 0.000 0.966 191 T CB 2.417 71.307 68.868 0.036 0.000 0.962 191 T HN 0.040 nan 8.240 nan 0.000 0.438 192 V N 3.974 123.835 119.914 -0.090 0.000 2.668 192 V HA 0.717 4.837 4.120 -0.001 0.000 0.304 192 V C -1.828 174.205 176.094 -0.102 0.000 1.071 192 V CA -0.694 61.553 62.300 -0.088 0.000 0.894 192 V CB 1.697 33.428 31.823 -0.153 0.000 1.008 192 V HN 0.814 nan 8.190 nan 0.000 0.425 193 K N 6.947 127.308 120.400 -0.064 0.000 2.545 193 K HA 0.600 4.920 4.320 -0.001 0.000 0.252 193 K C -0.744 175.843 176.600 -0.023 0.000 0.948 193 K CA -0.451 55.808 56.287 -0.047 0.000 0.827 193 K CB 2.039 34.514 32.500 -0.042 0.000 1.128 193 K HN 0.766 nan 8.250 nan 0.000 0.429 194 M N 3.165 122.749 119.600 -0.028 0.000 3.074 194 M HA 0.164 4.643 4.480 -0.001 0.000 0.252 194 M C -0.519 175.775 176.300 -0.009 0.000 1.181 194 M CA -0.567 54.702 55.300 -0.052 0.000 0.771 194 M CB 1.185 33.720 32.600 -0.107 0.000 1.375 194 M HN 0.198 nan 8.290 nan 0.000 0.512 195 V N 2.126 122.062 119.914 0.036 0.000 2.740 195 V HA -0.025 4.094 4.120 -0.001 0.000 0.303 195 V C 1.207 177.321 176.094 0.034 0.000 1.054 195 V CA 0.445 62.780 62.300 0.058 0.000 1.106 195 V CB 0.910 32.795 31.823 0.103 0.000 0.957 195 V HN 0.712 nan 8.190 nan 0.000 0.486 196 Q N 3.707 123.527 119.800 0.033 0.000 2.447 196 Q HA -0.215 4.125 4.340 -0.001 0.000 0.348 196 Q C 0.210 176.204 176.000 -0.011 0.000 1.421 196 Q CA 0.551 56.362 55.803 0.013 0.000 0.978 196 Q CB -0.921 27.820 28.738 0.005 0.000 1.191 196 Q HN 0.866 nan 8.270 nan 0.000 0.371 197 N N -0.697 117.998 118.700 -0.008 0.000 2.234 197 N HA 0.166 4.906 4.740 -0.001 0.000 0.227 197 N C 0.954 176.462 175.510 -0.004 0.000 1.151 197 N CA 0.802 53.837 53.050 -0.024 0.000 0.865 197 N CB 0.773 39.225 38.487 -0.058 0.000 1.066 197 N HN 0.581 nan 8.380 nan 0.000 0.515 198 G N 1.344 110.151 108.800 0.011 0.000 2.180 198 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.263 198 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.263 198 G C 0.236 175.150 174.900 0.023 0.000 0.989 198 G CA 0.079 45.190 45.100 0.019 0.000 0.692 198 G HN 0.386 nan 8.290 nan 0.000 0.526 199 I N 0.688 121.270 120.570 0.021 0.000 2.556 199 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 199 I C 1.299 177.427 176.117 0.019 0.000 1.114 199 I CA -0.084 61.225 61.300 0.015 0.000 1.418 199 I CB 0.396 38.395 38.000 -0.000 0.000 1.394 199 I HN 0.115 nan 8.210 nan 0.000 0.552 200 R N 6.106 126.613 120.500 0.012 0.000 2.810 200 R HA 0.351 4.690 4.340 -0.001 0.000 0.245 200 R C -1.706 174.584 176.300 -0.017 0.000 1.168 200 R CA -1.645 54.464 56.100 0.015 0.000 1.096 200 R CB 0.038 30.352 30.300 0.024 0.000 1.259 200 R HN 0.238 nan 8.270 nan 0.000 0.518 201 P HA -0.242 nan 4.420 nan 0.000 0.217 201 P C 0.481 177.760 177.300 -0.036 0.000 1.162 201 P CA 1.627 64.713 63.100 -0.024 0.000 0.901 201 P CB 0.220 31.935 31.700 0.025 0.000 0.793 202 E N -1.000 119.196 120.200 -0.008 0.000 2.110 202 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 202 E C 2.243 178.854 176.600 0.018 0.000 0.988 202 E CA 1.514 57.916 56.400 0.003 0.000 0.804 202 E CB -1.367 28.335 29.700 0.002 0.000 0.745 202 E HN 0.259 nan 8.360 nan 0.000 0.458 203 G N 0.758 109.562 108.800 0.007 0.000 2.453 203 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.215 203 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.215 203 G C 1.522 176.429 174.900 0.012 0.000 1.201 203 G CA 0.775 45.895 45.100 0.032 0.000 0.784 203 G HN 0.137 nan 8.290 nan 0.000 0.545 204 I N 1.121 121.625 120.570 -0.110 0.000 2.208 204 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 204 I C 2.579 178.601 176.117 -0.159 0.000 1.097 204 I CA 1.621 62.769 61.300 -0.253 0.000 1.363 204 I CB -0.400 37.175 38.000 -0.710 0.000 1.051 204 I HN 0.439 nan 8.210 nan 0.000 0.413 205 E N -0.423 119.717 120.200 -0.099 0.000 2.058 205 E HA -0.309 4.041 4.350 -0.001 0.000 0.194 205 E C 2.391 179.015 176.600 0.040 0.000 0.997 205 E CA 1.535 57.914 56.400 -0.034 0.000 0.801 205 E CB -0.279 29.416 29.700 -0.008 0.000 0.746 205 E HN 0.630 nan 8.360 nan 0.000 0.450 206 H N 0.144 119.213 119.070 -0.002 0.000 2.276 206 H HA -0.137 4.418 4.556 -0.001 0.000 0.301 206 H C 2.467 177.849 175.328 0.090 0.000 1.073 206 H CA 1.538 57.614 56.048 0.047 0.000 1.311 206 H CB -0.098 29.699 29.762 0.058 0.000 1.379 206 H HN 0.268 nan 8.280 nan 0.000 0.494 207 L N 0.999 122.298 121.223 0.125 0.000 2.021 207 L HA -0.241 4.098 4.340 -0.001 0.000 0.215 207 L C 2.269 179.197 176.870 0.097 0.000 1.074 207 L CA 1.401 56.329 54.840 0.147 0.000 0.760 207 L CB -0.845 41.303 42.059 0.147 0.000 0.889 207 L HN 0.213 nan 8.230 nan 0.000 0.433 208 L N -0.847 120.403 121.223 0.046 0.000 1.973 208 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 208 L C 2.526 179.397 176.870 0.002 0.000 1.073 208 L CA 1.878 56.756 54.840 0.064 0.000 0.746 208 L CB -1.502 40.585 42.059 0.047 0.000 0.891 208 L HN 0.319 nan 8.230 nan 0.000 0.433 209 L N -1.013 120.177 121.223 -0.054 0.000 2.275 209 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 209 L C 1.978 178.792 176.870 -0.094 0.000 1.119 209 L CA 0.719 55.498 54.840 -0.102 0.000 0.790 209 L CB -0.232 41.779 42.059 -0.079 0.000 0.919 209 L HN 0.273 nan 8.230 nan 0.000 0.443 210 E N -0.789 119.356 120.200 -0.091 0.000 2.473 210 E HA 0.102 4.452 4.350 -0.001 0.000 0.204 210 E C 1.257 177.979 176.600 0.204 0.000 0.994 210 E CA 0.503 56.890 56.400 -0.021 0.000 0.945 210 E CB 0.702 30.115 29.700 -0.478 0.000 0.990 210 E HN 0.281 nan 8.360 nan 0.000 0.493 211 G N -0.313 108.611 108.800 0.207 0.000 2.487 211 G HA2 0.041 4.000 3.960 -0.001 0.000 0.212 211 G HA3 0.041 4.000 3.960 -0.001 0.000 0.212 211 G C 0.784 175.895 174.900 0.353 0.000 1.988 211 G CA -0.158 45.187 45.100 0.409 0.000 0.724 211 G HN 0.070 nan 8.290 nan 0.000 0.755 212 L N 2.131 123.446 121.223 0.154 0.000 2.197 212 L HA -0.099 4.240 4.340 -0.001 0.000 0.215 212 L C 3.220 180.318 176.870 0.380 0.000 1.095 212 L CA 1.781 56.686 54.840 0.108 0.000 0.764 212 L CB -1.517 40.578 42.059 0.059 0.000 0.897 212 L HN 0.388 nan 8.230 nan 0.000 0.436 213 A N -1.939 120.989 122.820 0.179 0.000 2.131 213 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 213 A C 1.932 179.405 177.584 -0.184 0.000 1.158 213 A CA 1.202 53.169 52.037 -0.116 0.000 0.665 213 A CB -0.736 18.057 19.000 -0.344 0.000 0.795 213 A HN 0.494 nan 8.150 nan 0.000 0.460 214 Y N -1.912 118.472 120.300 0.140 0.000 2.482 214 Y HA 0.069 4.619 4.550 -0.001 0.000 0.270 214 Y C 0.947 176.941 175.900 0.157 0.000 1.152 214 Y CA -0.268 57.904 58.100 0.119 0.000 1.292 214 Y CB 0.135 38.662 38.460 0.112 0.000 1.070 214 Y HN 0.231 nan 8.280 nan 0.000 0.528 215 C N 1.976 121.476 119.300 0.333 0.000 2.400 215 C HA 0.075 4.535 4.460 -0.001 0.000 0.457 215 C C 1.492 176.670 174.990 0.313 0.000 1.020 215 C CA -0.489 58.693 59.018 0.274 0.000 1.258 215 C CB -1.604 26.245 27.740 0.181 0.000 1.532 215 C HN 0.541 nan 8.230 nan 0.000 0.537 216 Q N 0.451 120.403 119.800 0.252 0.000 2.439 216 Q HA -0.121 4.218 4.340 -0.001 0.000 0.211 216 Q C 1.599 177.733 176.000 0.224 0.000 0.978 216 Q CA 1.025 56.969 55.803 0.234 0.000 0.897 216 Q CB 0.188 29.014 28.738 0.146 0.000 0.956 216 Q HN 0.726 nan 8.270 nan 0.000 0.483 217 E N 0.089 120.413 120.200 0.208 0.000 2.481 217 E HA 0.031 4.381 4.350 -0.001 0.000 0.198 217 E C -0.175 176.554 176.600 0.215 0.000 1.027 217 E CA -0.239 56.291 56.400 0.217 0.000 0.900 217 E CB 0.315 30.171 29.700 0.259 0.000 0.993 217 E HN 0.175 nan 8.360 nan 0.000 0.482 218 L N 1.727 123.024 121.223 0.123 0.000 2.615 218 L HA -0.132 4.207 4.340 -0.001 0.000 0.284 218 L C 1.042 177.878 176.870 -0.056 0.000 1.237 218 L CA 1.175 55.987 54.840 -0.048 0.000 0.905 218 L CB 0.432 42.248 42.059 -0.407 0.000 1.149 218 L HN -0.134 nan 8.230 nan 0.000 0.499 219 K N 2.394 122.753 120.400 -0.068 0.000 2.380 219 K HA 0.294 4.614 4.320 -0.001 0.000 0.200 219 K C -0.705 175.841 176.600 -0.090 0.000 1.201 219 K CA 0.052 56.294 56.287 -0.074 0.000 0.916 219 K CB 0.763 33.203 32.500 -0.102 0.000 1.187 219 K HN 0.391 nan 8.250 nan 0.000 0.498 220 V N 2.450 122.301 119.914 -0.105 0.000 2.540 220 V HA 0.411 4.530 4.120 -0.001 0.000 0.302 220 V C -1.428 174.561 176.094 -0.175 0.000 1.035 220 V CA -0.921 61.313 62.300 -0.109 0.000 0.873 220 V CB 1.813 33.596 31.823 -0.066 0.000 0.992 220 V HN 0.063 nan 8.190 nan 0.000 0.428 221 L N 4.097 125.208 121.223 -0.187 0.000 2.476 221 L HA 0.746 5.085 4.340 -0.001 0.000 0.269 221 L C -1.427 175.371 176.870 -0.121 0.000 0.965 221 L CA 0.063 54.765 54.840 -0.229 0.000 0.845 221 L CB 1.890 43.698 42.059 -0.419 0.000 1.259 221 L HN 0.668 nan 8.230 nan 0.000 0.403 222 D N 4.899 125.248 120.400 -0.085 0.000 2.620 222 D HA 0.404 5.043 4.640 -0.001 0.000 0.252 222 D C -0.409 175.893 176.300 0.003 0.000 1.207 222 D CA -0.096 53.884 54.000 -0.033 0.000 0.884 222 D CB 1.575 42.356 40.800 -0.032 0.000 1.262 222 D HN 0.680 nan 8.370 nan 0.000 0.552 223 L N 3.217 124.471 121.223 0.052 0.000 3.202 223 L HA 0.226 4.566 4.340 -0.001 0.000 0.278 223 L C 0.979 177.922 176.870 0.123 0.000 1.268 223 L CA -0.361 54.553 54.840 0.124 0.000 1.034 223 L CB 0.360 42.590 42.059 0.284 0.000 1.407 223 L HN 0.356 nan 8.230 nan 0.000 0.581 224 Q N 1.389 121.223 119.800 0.056 0.000 2.326 224 Q HA -0.184 4.155 4.340 -0.001 0.000 0.314 224 Q C 0.143 176.176 176.000 0.055 0.000 1.091 224 Q CA 0.845 56.671 55.803 0.038 0.000 0.974 224 Q CB 0.355 29.105 28.738 0.020 0.000 1.220 224 Q HN 0.246 nan 8.270 nan 0.000 0.398 225 D N 1.495 121.922 120.400 0.044 0.000 2.870 225 D HA -0.172 4.467 4.640 -0.001 0.000 0.228 225 D C -1.031 175.315 176.300 0.077 0.000 1.147 225 D CA 0.905 54.930 54.000 0.043 0.000 0.757 225 D CB -0.839 39.969 40.800 0.014 0.000 1.091 225 D HN 0.666 nan 8.370 nan 0.000 0.429 226 N N -1.277 117.510 118.700 0.145 0.000 2.992 226 N HA 0.522 5.262 4.740 -0.001 0.000 0.338 226 N C -0.408 175.231 175.510 0.216 0.000 1.376 226 N CA -0.145 53.005 53.050 0.168 0.000 0.778 226 N CB 0.674 39.285 38.487 0.207 0.000 1.232 226 N HN -0.061 nan 8.380 nan 0.000 0.581 227 T N 1.014 115.706 114.554 0.229 0.000 2.930 227 T HA 0.386 4.736 4.350 -0.001 0.000 0.313 227 T C 0.183 175.060 174.700 0.295 0.000 1.019 227 T CA -0.354 61.888 62.100 0.235 0.000 1.004 227 T CB 0.395 69.340 68.868 0.128 0.000 0.987 227 T HN 0.204 nan 8.240 nan 0.000 0.456 228 F N 2.138 122.126 119.950 0.063 0.000 2.164 228 F HA 0.131 4.658 4.527 -0.001 0.000 0.287 228 F C 2.062 177.911 175.800 0.081 0.000 1.086 228 F CA 1.218 59.262 58.000 0.073 0.000 1.249 228 F CB -0.636 38.413 39.000 0.081 0.000 1.059 228 F HN 0.807 nan 8.300 nan 0.000 0.490 229 T N -2.398 112.338 114.554 0.304 0.000 0.541 229 T HA -0.415 3.934 4.350 -0.001 0.000 0.774 229 T C 1.054 175.912 174.700 0.264 0.000 0.992 229 T CA 1.025 63.254 62.100 0.215 0.000 4.077 229 T CB -1.442 67.522 68.868 0.159 0.000 2.303 229 T HN 0.609 nan 8.240 nan 0.000 0.398 230 H N -0.096 119.035 119.070 0.101 0.000 2.387 230 H HA -0.018 4.537 4.556 -0.001 0.000 0.299 230 H C 2.346 177.724 175.328 0.083 0.000 1.090 230 H CA 1.562 57.662 56.048 0.087 0.000 1.332 230 H CB -0.115 29.683 29.762 0.061 0.000 1.386 230 H HN 0.374 nan 8.280 nan 0.000 0.516 231 L N 0.335 121.615 121.223 0.095 0.000 1.970 231 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 231 L C 2.750 179.625 176.870 0.007 0.000 1.071 231 L CA 2.137 56.971 54.840 -0.010 0.000 0.751 231 L CB -1.057 41.005 42.059 0.005 0.000 0.889 231 L HN 0.371 nan 8.230 nan 0.000 0.432 232 G N -2.407 106.416 108.800 0.039 0.000 2.422 232 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 232 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 232 G C 1.630 176.648 174.900 0.196 0.000 1.140 232 G CA 0.866 45.937 45.100 -0.049 0.000 0.775 232 G HN 0.453 nan 8.290 nan 0.000 0.545 233 S N 0.833 116.732 115.700 0.332 0.000 2.382 233 S HA -0.094 4.376 4.470 -0.001 0.000 0.228 233 S C 2.719 177.436 174.600 0.196 0.000 1.027 233 S CA 1.373 59.775 58.200 0.336 0.000 0.991 233 S CB -0.181 63.209 63.200 0.316 0.000 0.823 233 S HN 0.370 nan 8.310 nan 0.000 0.469 234 S N 1.451 117.215 115.700 0.106 0.000 2.402 234 S HA 0.055 4.524 4.470 -0.001 0.000 0.229 234 S C 2.207 176.803 174.600 -0.005 0.000 1.021 234 S CA 0.800 59.008 58.200 0.014 0.000 0.974 234 S CB -0.358 62.769 63.200 -0.121 0.000 0.800 234 S HN 0.593 nan 8.310 nan 0.000 0.484 235 A N 1.346 124.167 122.820 0.002 0.000 1.898 235 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 235 A C 2.081 179.660 177.584 -0.009 0.000 1.181 235 A CA 1.164 53.187 52.037 -0.023 0.000 0.620 235 A CB -0.617 18.363 19.000 -0.034 0.000 0.819 235 A HN 0.423 nan 8.150 nan 0.000 0.442 236 L N -0.216 121.058 121.223 0.085 0.000 2.056 236 L HA 0.002 4.342 4.340 -0.001 0.000 0.207 236 L C 2.619 179.476 176.870 -0.021 0.000 1.078 236 L CA 2.106 57.019 54.840 0.121 0.000 0.749 236 L CB -0.840 41.400 42.059 0.302 0.000 0.901 236 L HN 0.325 nan 8.230 nan 0.000 0.433 237 A N -0.284 122.527 122.820 -0.015 0.000 1.933 237 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 237 A C 2.272 179.773 177.584 -0.138 0.000 1.175 237 A CA 2.139 54.129 52.037 -0.078 0.000 0.628 237 A CB -0.856 18.131 19.000 -0.020 0.000 0.814 237 A HN 0.521 nan 8.150 nan 0.000 0.444 238 I N -0.672 119.821 120.570 -0.129 0.000 2.439 238 I HA -0.180 3.990 4.170 -0.001 0.000 0.251 238 I C 2.782 178.739 176.117 -0.267 0.000 1.139 238 I CA 0.861 62.062 61.300 -0.166 0.000 1.438 238 I CB -0.166 37.754 38.000 -0.133 0.000 1.085 238 I HN 0.357 nan 8.210 nan 0.000 0.427 239 A N 0.681 123.297 122.820 -0.339 0.000 1.970 239 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 239 A C 2.241 179.261 177.584 -0.940 0.000 1.170 239 A CA 0.604 52.273 52.037 -0.614 0.000 0.645 239 A CB -0.575 18.062 19.000 -0.604 0.000 0.816 239 A HN 0.315 nan 8.150 nan 0.000 0.447 240 L N 0.302 121.129 121.223 -0.660 0.000 2.089 240 L HA -0.290 4.049 4.340 -0.001 0.000 0.213 240 L C 2.493 179.111 176.870 -0.419 0.000 1.079 240 L CA 2.109 56.640 54.840 -0.515 0.000 0.758 240 L CB -0.447 41.383 42.059 -0.381 0.000 0.891 240 L HN 0.627 nan 8.230 nan 0.000 0.433 241 K N -1.168 119.013 120.400 -0.365 0.000 2.574 241 K HA -0.047 4.272 4.320 -0.001 0.000 0.193 241 K C 1.428 177.869 176.600 -0.265 0.000 1.035 241 K CA 1.186 57.328 56.287 -0.242 0.000 0.982 241 K CB -0.072 32.315 32.500 -0.187 0.000 0.795 241 K HN 0.086 nan 8.250 nan 0.000 0.491 242 S N 0.236 115.645 115.700 -0.485 0.000 2.535 242 S HA 0.093 4.563 4.470 -0.001 0.000 0.214 242 S C -0.555 173.906 174.600 -0.231 0.000 0.980 242 S CA -0.439 57.495 58.200 -0.443 0.000 0.907 242 S CB 0.103 62.911 63.200 -0.653 0.000 0.790 242 S HN 0.399 nan 8.310 nan 0.000 0.510 243 W N 2.148 123.430 121.300 -0.030 0.000 2.149 243 W HA 0.399 5.059 4.660 -0.001 0.000 0.291 243 W C -2.668 173.856 176.519 0.007 0.000 0.875 243 W CA -2.921 54.420 57.345 -0.007 0.000 1.885 243 W CB -0.831 28.623 29.460 -0.009 0.000 2.062 243 W HN 0.134 nan 8.180 nan 0.000 0.391 244 P HA -0.180 nan 4.420 nan 0.000 0.218 244 P C 0.785 178.154 177.300 0.115 0.000 1.146 244 P CA 1.824 64.993 63.100 0.114 0.000 0.813 244 P CB 0.371 32.120 31.700 0.082 0.000 0.778 245 N N -0.946 117.828 118.700 0.124 0.000 2.328 245 N HA 0.100 4.839 4.740 -0.001 0.000 0.247 245 N C 0.017 175.574 175.510 0.079 0.000 1.165 245 N CA -0.344 52.755 53.050 0.082 0.000 0.873 245 N CB 0.039 38.555 38.487 0.049 0.000 1.125 245 N HN 0.121 nan 8.380 nan 0.000 0.513 246 L N 1.015 122.316 121.223 0.130 0.000 2.490 246 L HA 0.067 4.407 4.340 -0.001 0.000 0.274 246 L C 1.132 178.048 176.870 0.077 0.000 1.201 246 L CA 0.699 55.600 54.840 0.101 0.000 0.869 246 L CB 0.659 42.835 42.059 0.195 0.000 1.123 246 L HN -0.051 nan 8.230 nan 0.000 0.484 247 R N 1.483 122.003 120.500 0.034 0.000 2.412 247 R HA 0.308 4.647 4.340 -0.001 0.000 0.212 247 R C -0.459 175.862 176.300 0.034 0.000 0.878 247 R CA 0.105 56.225 56.100 0.034 0.000 1.022 247 R CB 0.363 30.668 30.300 0.007 0.000 1.265 247 R HN 0.719 nan 8.270 nan 0.000 0.620 248 E N 0.623 120.831 120.200 0.013 0.000 2.260 248 E HA 0.303 4.653 4.350 -0.001 0.000 0.266 248 E C -1.696 174.907 176.600 0.005 0.000 0.887 248 E CA -0.746 55.659 56.400 0.008 0.000 0.777 248 E CB 1.445 31.132 29.700 -0.022 0.000 1.205 248 E HN -0.134 nan 8.360 nan 0.000 0.414 249 L N 4.336 125.584 121.223 0.042 0.000 2.377 249 L HA 0.593 4.933 4.340 -0.001 0.000 0.270 249 L C -0.578 176.317 176.870 0.041 0.000 0.991 249 L CA -0.201 54.676 54.840 0.062 0.000 0.851 249 L CB 1.495 43.664 42.059 0.184 0.000 1.218 249 L HN 0.582 nan 8.230 nan 0.000 0.420 250 G N 5.434 114.238 108.800 0.007 0.000 2.377 250 G HA2 0.529 4.489 3.960 -0.001 0.000 0.316 250 G HA3 0.529 4.489 3.960 -0.001 0.000 0.316 250 G C -0.183 174.711 174.900 -0.009 0.000 1.115 250 G CA -0.300 44.799 45.100 -0.001 0.000 0.952 250 G HN 0.612 nan 8.290 nan 0.000 0.441 251 L N 2.562 123.771 121.223 -0.024 0.000 3.288 251 L HA 0.212 4.551 4.340 -0.001 0.000 0.293 251 L C 0.721 177.548 176.870 -0.070 0.000 1.294 251 L CA -0.448 54.333 54.840 -0.099 0.000 1.006 251 L CB -0.100 41.862 42.059 -0.161 0.000 1.407 251 L HN 0.472 nan 8.230 nan 0.000 0.592 252 N N 0.895 119.588 118.700 -0.010 0.000 2.479 252 N HA 0.007 4.746 4.740 -0.001 0.000 0.257 252 N C -0.299 175.227 175.510 0.026 0.000 1.232 252 N CA -0.137 52.934 53.050 0.036 0.000 0.920 252 N CB 0.352 38.872 38.487 0.054 0.000 1.105 252 N HN 0.146 nan 8.380 nan 0.000 0.444 253 D N 0.151 120.594 120.400 0.071 0.000 2.911 253 D HA -0.172 4.467 4.640 -0.001 0.000 0.227 253 D C -0.117 176.201 176.300 0.029 0.000 1.164 253 D CA 0.558 54.579 54.000 0.036 0.000 0.782 253 D CB -1.718 39.062 40.800 -0.033 0.000 1.094 253 D HN 0.472 nan 8.370 nan 0.000 0.425 254 C N -0.002 119.297 119.300 -0.002 0.000 2.791 254 C HA 0.213 4.673 4.460 -0.001 0.000 0.270 254 C C 1.493 176.508 174.990 0.043 0.000 1.257 254 C CA -0.314 58.692 59.018 -0.021 0.000 1.699 254 C CB -0.966 26.574 27.740 -0.334 0.000 1.904 254 C HN 0.599 nan 8.230 nan 0.000 0.603 255 L N 0.230 121.487 121.223 0.057 0.000 3.762 255 L HA -0.270 4.070 4.340 -0.001 0.000 0.460 255 L C 1.264 178.186 176.870 0.086 0.000 1.255 255 L CA -0.141 54.747 54.840 0.081 0.000 0.783 255 L CB -1.531 40.587 42.059 0.098 0.000 1.600 255 L HN 0.498 nan 8.230 nan 0.000 0.862 256 L N -0.079 121.166 121.223 0.036 0.000 2.127 256 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 256 L C 1.417 178.340 176.870 0.089 0.000 1.089 256 L CA 1.432 56.302 54.840 0.050 0.000 0.757 256 L CB -0.222 41.834 42.059 -0.004 0.000 0.899 256 L HN 0.979 nan 8.230 nan 0.000 0.434 257 S N -3.169 112.570 115.700 0.066 0.000 3.425 257 S HA -0.139 4.330 4.470 -0.001 0.000 0.815 257 S C 0.543 175.158 174.600 0.025 0.000 1.102 257 S CA -0.230 57.998 58.200 0.048 0.000 1.114 257 S CB -0.726 62.505 63.200 0.051 0.000 0.716 257 S HN 0.294 nan 8.310 nan 0.000 0.321 258 A N 2.777 125.602 122.820 0.009 0.000 1.877 258 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 258 A C 2.266 179.833 177.584 -0.028 0.000 1.186 258 A CA 1.754 53.792 52.037 0.001 0.000 0.620 258 A CB -0.714 18.287 19.000 0.002 0.000 0.822 258 A HN 0.899 nan 8.150 nan 0.000 0.443 259 R N -0.841 119.606 120.500 -0.088 0.000 2.115 259 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 259 R C 2.335 178.544 176.300 -0.151 0.000 1.111 259 R CA 0.985 56.983 56.100 -0.170 0.000 0.976 259 R CB -0.557 29.539 30.300 -0.339 0.000 0.870 259 R HN 0.510 nan 8.270 nan 0.000 0.445 260 G N 1.213 109.963 108.800 -0.083 0.000 2.402 260 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 260 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 260 G C 1.618 176.572 174.900 0.090 0.000 1.162 260 G CA 0.685 45.837 45.100 0.086 0.000 0.777 260 G HN 0.376 nan 8.290 nan 0.000 0.539 261 A N 1.310 124.166 122.820 0.059 0.000 1.908 261 A HA 0.213 4.532 4.320 -0.001 0.000 0.218 261 A C 2.825 180.451 177.584 0.069 0.000 1.181 261 A CA 2.350 54.427 52.037 0.067 0.000 0.627 261 A CB -0.859 18.173 19.000 0.053 0.000 0.818 261 A HN 0.810 nan 8.150 nan 0.000 0.445 262 A N -0.142 122.702 122.820 0.042 0.000 1.908 262 A HA 0.104 4.424 4.320 -0.001 0.000 0.218 262 A C 2.504 180.123 177.584 0.058 0.000 1.181 262 A CA 2.256 54.315 52.037 0.037 0.000 0.627 262 A CB -1.022 17.984 19.000 0.011 0.000 0.818 262 A HN 1.113 nan 8.150 nan 0.000 0.445 263 A N -0.725 122.137 122.820 0.070 0.000 1.933 263 A HA 0.032 4.352 4.320 -0.001 0.000 0.218 263 A C 2.221 179.852 177.584 0.078 0.000 1.175 263 A CA 1.769 53.858 52.037 0.086 0.000 0.628 263 A CB -0.790 18.293 19.000 0.138 0.000 0.814 263 A HN 0.391 nan 8.150 nan 0.000 0.444 264 V N -0.659 119.315 119.914 0.099 0.000 2.379 264 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 264 V C 2.527 178.740 176.094 0.198 0.000 1.044 264 V CA 1.764 64.125 62.300 0.101 0.000 1.036 264 V CB -0.666 31.247 31.823 0.151 0.000 0.664 264 V HN 0.345 nan 8.190 nan 0.000 0.453 265 V N 0.299 120.347 119.914 0.223 0.000 2.407 265 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 265 V C 2.397 178.608 176.094 0.194 0.000 1.055 265 V CA 2.291 64.744 62.300 0.256 0.000 1.049 265 V CB -0.576 31.320 31.823 0.122 0.000 0.662 265 V HN 0.631 nan 8.190 nan 0.000 0.455 266 D N -0.076 120.392 120.400 0.114 0.000 2.144 266 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 266 D C 2.194 178.531 176.300 0.061 0.000 0.978 266 D CA 1.455 55.499 54.000 0.073 0.000 0.833 266 D CB 0.234 41.062 40.800 0.047 0.000 0.961 266 D HN 0.418 nan 8.370 nan 0.000 0.470 267 A N 0.177 123.014 122.820 0.028 0.000 1.858 267 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 267 A C 2.198 179.755 177.584 -0.044 0.000 1.190 267 A CA 1.018 53.018 52.037 -0.061 0.000 0.617 267 A CB -1.264 17.634 19.000 -0.169 0.000 0.827 267 A HN 0.263 nan 8.150 nan 0.000 0.443 268 F N 0.390 120.354 119.950 0.023 0.000 2.154 268 F HA -0.215 4.312 4.527 -0.001 0.000 0.301 268 F C 2.982 178.792 175.800 0.017 0.000 1.087 268 F CA 1.583 59.599 58.000 0.027 0.000 1.274 268 F CB -0.205 38.816 39.000 0.034 0.000 1.009 268 F HN 0.305 nan 8.300 nan 0.000 0.485 269 S N 0.067 115.889 115.700 0.204 0.000 2.400 269 S HA -0.215 4.254 4.470 -0.001 0.000 0.232 269 S C 1.778 176.420 174.600 0.070 0.000 1.025 269 S CA 1.482 59.749 58.200 0.111 0.000 0.993 269 S CB -0.259 62.987 63.200 0.077 0.000 0.808 269 S HN 0.401 nan 8.310 nan 0.000 0.478 270 K N 0.112 120.542 120.400 0.050 0.000 2.393 270 K HA 0.299 4.619 4.320 -0.001 0.000 0.193 270 K C 0.238 176.850 176.600 0.020 0.000 1.026 270 K CA -0.089 56.211 56.287 0.022 0.000 1.064 270 K CB 0.113 32.611 32.500 -0.002 0.000 0.833 270 K HN 0.363 nan 8.250 nan 0.000 0.521 271 L N 1.673 122.920 121.223 0.040 0.000 2.436 271 L HA 0.124 4.464 4.340 -0.001 0.000 0.265 271 L C 0.320 177.222 176.870 0.053 0.000 1.168 271 L CA 0.113 54.978 54.840 0.041 0.000 0.815 271 L CB 0.609 42.711 42.059 0.073 0.000 1.109 271 L HN 0.135 nan 8.230 nan 0.000 0.462 272 E N 1.028 121.254 120.200 0.042 0.000 2.320 272 E HA 0.259 4.609 4.350 -0.001 0.000 0.264 272 E C -0.663 175.966 176.600 0.048 0.000 0.923 272 E CA -0.932 55.492 56.400 0.040 0.000 0.796 272 E CB 1.199 30.915 29.700 0.026 0.000 1.262 272 E HN 0.500 nan 8.360 nan 0.000 0.428 273 N N 1.093 119.820 118.700 0.044 0.000 2.705 273 N HA -0.207 4.533 4.740 -0.001 0.000 0.255 273 N C -0.684 174.862 175.510 0.061 0.000 1.008 273 N CA 0.805 53.882 53.050 0.045 0.000 0.742 273 N CB -1.321 37.189 38.487 0.038 0.000 0.906 273 N HN 0.486 nan 8.380 nan 0.000 0.541 274 I N -0.009 120.605 120.570 0.074 0.000 2.452 274 I HA 0.095 4.265 4.170 -0.001 0.000 0.287 274 I C 1.624 177.788 176.117 0.078 0.000 1.079 274 I CA 0.336 61.696 61.300 0.100 0.000 1.387 274 I CB 0.853 38.931 38.000 0.130 0.000 1.404 274 I HN 0.263 nan 8.210 nan 0.000 0.522 275 G N 6.848 115.696 108.800 0.080 0.000 3.502 275 G HA2 0.173 4.132 3.960 -0.001 0.000 0.267 275 G HA3 0.173 4.132 3.960 -0.001 0.000 0.267 275 G C 0.172 175.109 174.900 0.061 0.000 1.090 275 G CA -0.311 44.823 45.100 0.058 0.000 0.795 275 G HN 0.409 nan 8.290 nan 0.000 0.535 276 L N 0.531 121.805 121.223 0.085 0.000 2.559 276 L HA 0.111 4.450 4.340 -0.001 0.000 0.282 276 L C 1.227 178.126 176.870 0.048 0.000 1.232 276 L CA 0.904 55.794 54.840 0.084 0.000 0.885 276 L CB 0.796 42.916 42.059 0.102 0.000 1.131 276 L HN 0.239 nan 8.230 nan 0.000 0.498 277 Q N 1.447 121.277 119.800 0.050 0.000 2.322 277 Q HA 0.160 4.499 4.340 -0.001 0.000 0.250 277 Q C -0.255 175.800 176.000 0.091 0.000 0.853 277 Q CA 0.569 56.401 55.803 0.049 0.000 0.951 277 Q CB 0.902 29.671 28.738 0.053 0.000 1.114 277 Q HN 0.791 nan 8.270 nan 0.000 0.523 278 T N -0.549 114.058 114.554 0.088 0.000 2.991 278 T HA 0.514 4.863 4.350 -0.001 0.000 0.303 278 T C -1.932 172.805 174.700 0.062 0.000 1.015 278 T CA -0.678 61.490 62.100 0.114 0.000 1.007 278 T CB 1.371 70.292 68.868 0.088 0.000 1.034 278 T HN 0.001 nan 8.240 nan 0.000 0.446 279 L N 4.746 126.004 121.223 0.058 0.000 2.342 279 L HA 0.651 4.990 4.340 -0.001 0.000 0.276 279 L C -0.492 176.403 176.870 0.041 0.000 0.997 279 L CA -0.449 54.409 54.840 0.029 0.000 0.838 279 L CB 1.280 43.314 42.059 -0.042 0.000 1.224 279 L HN 0.722 nan 8.230 nan 0.000 0.416 280 R N 6.417 126.938 120.500 0.035 0.000 2.246 280 R HA 0.507 4.846 4.340 -0.001 0.000 0.332 280 R C -0.489 175.831 176.300 0.034 0.000 0.974 280 R CA -0.378 55.742 56.100 0.033 0.000 0.837 280 R CB 0.995 31.304 30.300 0.015 0.000 1.145 280 R HN 0.668 nan 8.270 nan 0.000 0.467 281 L N 2.558 123.807 121.223 0.044 0.000 3.288 281 L HA 0.214 4.553 4.340 -0.001 0.000 0.293 281 L C 0.241 177.143 176.870 0.052 0.000 1.294 281 L CA -0.189 54.676 54.840 0.042 0.000 1.006 281 L CB 0.504 42.592 42.059 0.048 0.000 1.407 281 L HN 0.492 nan 8.230 nan 0.000 0.592 282 Q N -0.383 119.459 119.800 0.070 0.000 2.524 282 Q HA 0.046 4.386 4.340 -0.001 0.000 0.246 282 Q C -0.398 175.692 176.000 0.150 0.000 1.063 282 Q CA -0.182 55.669 55.803 0.079 0.000 0.945 282 Q CB 0.199 29.057 28.738 0.199 0.000 1.292 282 Q HN 0.135 nan 8.270 nan 0.000 0.518 283 Y N 0.428 120.722 120.300 -0.010 0.000 2.976 283 Y HA -0.290 4.259 4.550 -0.001 0.000 0.209 283 Y C 0.383 176.280 175.900 -0.004 0.000 1.200 283 Y CA 0.354 58.447 58.100 -0.012 0.000 0.840 283 Y CB -1.507 36.946 38.460 -0.012 0.000 1.185 283 Y HN 0.568 nan 8.280 nan 0.000 0.445 284 N N 0.676 119.425 118.700 0.082 0.000 2.170 284 N HA 0.048 4.787 4.740 -0.001 0.000 0.222 284 N C 0.146 175.689 175.510 0.055 0.000 1.218 284 N CA 0.542 53.630 53.050 0.063 0.000 0.889 284 N CB 0.429 38.938 38.487 0.035 0.000 1.083 284 N HN 0.611 nan 8.380 nan 0.000 0.520 285 E N 0.338 120.567 120.200 0.048 0.000 2.791 285 E HA -0.198 4.151 4.350 -0.001 0.000 0.271 285 E C -0.345 176.288 176.600 0.055 0.000 1.044 285 E CA 0.396 56.822 56.400 0.042 0.000 0.814 285 E CB -1.770 27.957 29.700 0.045 0.000 1.400 285 E HN 0.446 nan 8.360 nan 0.000 0.423 286 I N 1.376 121.991 120.570 0.076 0.000 2.588 286 I HA 0.028 4.197 4.170 -0.001 0.000 0.283 286 I C 1.023 177.230 176.117 0.151 0.000 1.119 286 I CA 0.680 62.041 61.300 0.101 0.000 1.419 286 I CB 0.437 38.508 38.000 0.119 0.000 1.394 286 I HN 0.068 nan 8.210 nan 0.000 0.562 287 E N 4.182 124.440 120.200 0.097 0.000 2.222 287 E HA 0.164 4.513 4.350 -0.001 0.000 0.272 287 E C 0.777 177.397 176.600 0.033 0.000 0.982 287 E CA -0.754 55.705 56.400 0.097 0.000 0.842 287 E CB 1.599 31.329 29.700 0.050 0.000 1.144 287 E HN 0.494 nan 8.360 nan 0.000 0.397 288 L N 2.553 123.796 121.223 0.033 0.000 2.054 288 L HA -0.319 4.020 4.340 -0.001 0.000 0.220 288 L C 0.826 177.624 176.870 -0.120 0.000 1.081 288 L CA 2.301 57.082 54.840 -0.098 0.000 0.780 288 L CB -0.663 41.384 42.059 -0.021 0.000 0.893 288 L HN 0.685 nan 8.230 nan 0.000 0.438 289 D N 0.013 120.378 120.400 -0.059 0.000 2.104 289 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 289 D C 2.269 178.530 176.300 -0.064 0.000 0.994 289 D CA 1.765 55.733 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 0.526 nan 8.370 nan 0.000 0.452 290 A N 0.314 123.103 122.820 -0.052 0.000 1.930 290 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 290 A C 2.354 179.887 177.584 -0.085 0.000 1.175 290 A CA 1.049 53.061 52.037 -0.043 0.000 0.627 290 A CB -0.731 18.262 19.000 -0.011 0.000 0.815 290 A HN 0.155 nan 8.150 nan 0.000 0.443 291 V N 0.278 120.097 119.914 -0.159 0.000 2.490 291 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 291 V C 2.616 178.576 176.094 -0.223 0.000 1.061 291 V CA 1.998 64.141 62.300 -0.262 0.000 1.064 291 V CB -0.883 30.586 31.823 -0.589 0.000 0.670 291 V HN 0.491 nan 8.190 nan 0.000 0.461 292 R N 0.720 121.110 120.500 -0.184 0.000 2.070 292 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 292 R C 2.528 178.764 176.300 -0.107 0.000 1.138 292 R CA 2.201 58.216 56.100 -0.142 0.000 0.936 292 R CB -1.212 29.024 30.300 -0.107 0.000 0.839 292 R HN 0.710 nan 8.270 nan 0.000 0.429 293 T N 1.045 115.552 114.554 -0.078 0.000 2.759 293 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 293 T C 1.925 176.593 174.700 -0.054 0.000 1.042 293 T CA 1.123 63.193 62.100 -0.051 0.000 1.140 293 T CB -0.380 68.473 68.868 -0.024 0.000 0.864 293 T HN 0.101 nan 8.240 nan 0.000 0.455 294 L N 1.473 122.655 121.223 -0.069 0.000 2.083 294 L HA 0.046 4.386 4.340 -0.001 0.000 0.209 294 L C 2.447 179.255 176.870 -0.102 0.000 1.083 294 L CA 1.768 56.561 54.840 -0.077 0.000 0.752 294 L CB -0.779 41.228 42.059 -0.087 0.000 0.899 294 L HN 0.134 nan 8.230 nan 0.000 0.433 295 K N -1.001 119.323 120.400 -0.126 0.000 2.032 295 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 295 K C 2.134 178.661 176.600 -0.121 0.000 1.048 295 K CA 2.069 58.267 56.287 -0.149 0.000 0.927 295 K CB -0.489 31.910 32.500 -0.168 0.000 0.712 295 K HN 0.552 nan 8.250 nan 0.000 0.441 296 T N -0.474 114.025 114.554 -0.092 0.000 2.951 296 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 296 T C 1.933 176.604 174.700 -0.048 0.000 1.073 296 T CA 1.166 63.225 62.100 -0.068 0.000 1.134 296 T CB -0.042 68.794 68.868 -0.053 0.000 0.884 296 T HN 0.045 nan 8.240 nan 0.000 0.479 297 V N 1.160 121.049 119.914 -0.042 0.000 2.427 297 V HA 0.010 4.130 4.120 -0.001 0.000 0.248 297 V C 2.588 178.663 176.094 -0.031 0.000 1.051 297 V CA 1.456 63.744 62.300 -0.020 0.000 1.048 297 V CB -0.462 31.360 31.823 -0.002 0.000 0.666 297 V HN 0.556 nan 8.190 nan 0.000 0.456 298 I N 0.190 120.725 120.570 -0.058 0.000 2.439 298 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 298 I C 2.272 178.376 176.117 -0.022 0.000 1.139 298 I CA 1.747 63.022 61.300 -0.041 0.000 1.438 298 I CB -0.337 37.634 38.000 -0.048 0.000 1.085 298 I HN 0.380 nan 8.210 nan 0.000 0.427 299 D N 1.098 121.468 120.400 -0.051 0.000 2.084 299 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 299 D C 2.075 178.365 176.300 -0.017 0.000 0.985 299 D CA 1.521 55.495 54.000 -0.044 0.000 0.826 299 D CB 0.122 40.881 40.800 -0.068 0.000 0.978 299 D HN 0.290 nan 8.370 nan 0.000 0.456 300 E N -0.668 119.523 120.200 -0.016 0.000 2.170 300 E HA -0.011 4.339 4.350 -0.001 0.000 0.191 300 E C 1.506 178.112 176.600 0.009 0.000 0.981 300 E CA 0.661 57.059 56.400 -0.004 0.000 0.830 300 E CB 0.246 29.944 29.700 -0.004 0.000 0.775 300 E HN 0.223 nan 8.360 nan 0.000 0.470 301 K N -0.439 119.969 120.400 0.013 0.000 2.440 301 K HA 0.283 4.603 4.320 -0.001 0.000 0.207 301 K C 0.418 177.038 176.600 0.033 0.000 1.112 301 K CA -0.023 56.281 56.287 0.028 0.000 1.036 301 K CB 0.876 33.401 32.500 0.042 0.000 0.935 301 K HN -0.042 nan 8.250 nan 0.000 0.564 302 M N 2.613 122.227 119.600 0.024 0.000 2.999 302 M HA 0.173 4.652 4.480 -0.001 0.000 0.206 302 M C -2.011 174.311 176.300 0.036 0.000 1.111 302 M CA -1.514 53.801 55.300 0.026 0.000 0.946 302 M CB 0.895 33.495 32.600 0.000 0.000 1.330 302 M HN -0.171 nan 8.290 nan 0.000 0.533 303 P HA -0.115 nan 4.420 nan 0.000 0.228 303 P C 0.013 177.322 177.300 0.015 0.000 1.151 303 P CA 1.254 64.371 63.100 0.027 0.000 0.770 303 P CB 0.266 31.978 31.700 0.020 0.000 0.786 304 D N -0.973 119.433 120.400 0.010 0.000 2.433 304 D HA 0.077 4.716 4.640 -0.001 0.000 0.211 304 D C 0.636 176.915 176.300 -0.035 0.000 1.114 304 D CA -0.376 53.617 54.000 -0.011 0.000 0.837 304 D CB 0.198 40.999 40.800 0.002 0.000 0.984 304 D HN 0.116 nan 8.370 nan 0.000 0.505 305 L N 1.808 123.017 121.223 -0.024 0.000 2.584 305 L HA -0.032 4.307 4.340 -0.001 0.000 0.272 305 L C 0.889 177.619 176.870 -0.234 0.000 1.195 305 L CA 0.587 55.391 54.840 -0.059 0.000 0.920 305 L CB 0.217 42.292 42.059 0.026 0.000 1.173 305 L HN -0.040 nan 8.230 nan 0.000 0.489 306 L N 5.166 126.232 121.223 -0.260 0.000 2.701 306 L HA 0.301 4.640 4.340 -0.001 0.000 0.238 306 L C -0.506 175.821 176.870 -0.906 0.000 1.106 306 L CA 0.000 54.497 54.840 -0.572 0.000 0.898 306 L CB 0.007 41.783 42.059 -0.471 0.000 1.188 306 L HN 0.423 nan 8.230 nan 0.000 0.508 307 F N 0.292 120.105 119.950 -0.227 0.000 2.588 307 F HA 0.535 5.061 4.527 -0.001 0.000 0.314 307 F C -0.719 175.035 175.800 -0.077 0.000 1.134 307 F CA -0.759 57.146 58.000 -0.159 0.000 0.961 307 F CB 2.213 41.158 39.000 -0.092 0.000 1.239 307 F HN -0.348 nan 8.300 nan 0.000 0.448 308 L N 2.478 123.804 121.223 0.172 0.000 2.388 308 L HA 0.702 5.041 4.340 -0.001 0.000 0.264 308 L C -1.360 175.604 176.870 0.156 0.000 0.998 308 L CA -0.533 54.409 54.840 0.169 0.000 0.817 308 L CB 2.392 44.603 42.059 0.253 0.000 1.338 308 L HN 0.661 nan 8.230 nan 0.000 0.414 309 E N 4.916 125.185 120.200 0.115 0.000 2.302 309 E HA 0.371 4.720 4.350 -0.001 0.000 0.263 309 E C -0.587 176.064 176.600 0.085 0.000 0.897 309 E CA -0.091 56.366 56.400 0.095 0.000 0.809 309 E CB 1.651 31.395 29.700 0.073 0.000 1.270 309 E HN 0.630 nan 8.360 nan 0.000 0.410 310 L N 1.808 123.087 121.223 0.093 0.000 3.135 310 L HA 0.221 4.560 4.340 -0.001 0.000 0.279 310 L C 0.460 177.316 176.870 -0.023 0.000 1.200 310 L CA -0.333 54.575 54.840 0.113 0.000 1.016 310 L CB 0.330 42.557 42.059 0.280 0.000 1.391 310 L HN 0.367 nan 8.230 nan 0.000 0.588 311 N N 1.146 119.792 118.700 -0.090 0.000 2.395 311 N HA 0.145 4.885 4.740 -0.001 0.000 0.246 311 N C 1.270 176.455 175.510 -0.541 0.000 1.246 311 N CA 1.706 54.605 53.050 -0.251 0.000 0.879 311 N CB 0.924 39.320 38.487 -0.151 0.000 1.098 311 N HN 0.288 nan 8.380 nan 0.000 0.444 312 G N 1.371 109.744 108.800 -0.710 0.000 2.176 312 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 312 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 312 G C 0.308 174.862 174.900 -0.578 0.000 0.979 312 G CA 0.091 44.550 45.100 -1.069 0.000 0.641 312 G HN 0.676 nan 8.290 nan 0.000 0.530 313 N N -0.224 118.218 118.700 -0.430 0.000 2.374 313 N HA 0.336 5.075 4.740 -0.001 0.000 0.284 313 N C 0.613 175.985 175.510 -0.229 0.000 1.280 313 N CA -0.372 52.541 53.050 -0.227 0.000 0.963 313 N CB 0.168 38.640 38.487 -0.024 0.000 1.141 313 N HN 0.125 nan 8.380 nan 0.000 0.565 314 R N 0.877 121.351 120.500 -0.042 0.000 4.306 314 R HA 0.196 4.536 4.340 -0.001 0.000 0.266 314 R C -0.824 175.537 176.300 0.101 0.000 1.624 314 R CA -0.081 56.016 56.100 -0.006 0.000 1.487 314 R CB -0.875 29.446 30.300 0.036 0.000 1.441 314 R HN 0.376 nan 8.270 nan 0.000 0.750 315 F N -3.220 116.705 119.950 -0.042 0.000 2.645 315 F HA 0.420 4.947 4.527 -0.001 0.000 0.310 315 F C -0.437 175.341 175.800 -0.037 0.000 1.102 315 F CA -1.387 56.592 58.000 -0.036 0.000 0.952 315 F CB 1.058 40.036 39.000 -0.035 0.000 1.326 315 F HN -0.218 nan 8.300 nan 0.000 0.456 316 S N 1.306 117.117 115.700 0.185 0.000 2.548 316 S HA 0.089 4.558 4.470 -0.001 0.000 0.277 316 S C 1.010 175.675 174.600 0.108 0.000 1.315 316 S CA -0.217 58.022 58.200 0.064 0.000 1.050 316 S CB 0.674 63.915 63.200 0.068 0.000 0.918 316 S HN 0.853 nan 8.310 nan 0.000 0.497 317 E N 2.698 122.884 120.200 -0.023 0.000 2.333 317 E HA -0.131 4.218 4.350 -0.001 0.000 0.198 317 E C 0.822 177.461 176.600 0.066 0.000 1.007 317 E CA 1.101 57.507 56.400 0.009 0.000 0.845 317 E CB 0.105 29.779 29.700 -0.043 0.000 0.766 317 E HN 0.744 nan 8.360 nan 0.000 0.507 318 E N 0.716 120.949 120.200 0.055 0.000 2.447 318 E HA 0.004 4.354 4.350 -0.001 0.000 0.195 318 E C 0.130 176.761 176.600 0.051 0.000 1.028 318 E CA -0.044 56.382 56.400 0.043 0.000 0.876 318 E CB -0.021 29.693 29.700 0.024 0.000 0.885 318 E HN 0.205 nan 8.360 nan 0.000 0.500 319 D N 1.899 122.350 120.400 0.086 0.000 2.406 319 D HA -0.065 4.575 4.640 -0.001 0.000 0.234 319 D C 1.044 177.353 176.300 0.015 0.000 1.196 319 D CA 0.259 54.293 54.000 0.056 0.000 0.881 319 D CB 0.692 41.540 40.800 0.079 0.000 1.205 319 D HN -0.075 nan 8.370 nan 0.000 0.453 320 D N 0.393 120.784 120.400 -0.015 0.000 2.097 320 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 320 D C 2.185 178.451 176.300 -0.058 0.000 0.989 320 D CA 1.416 55.396 54.000 -0.033 0.000 0.827 320 D CB -0.146 40.631 40.800 -0.038 0.000 0.966 320 D HN 0.341 nan 8.370 nan 0.000 0.456 321 V N 0.115 119.975 119.914 -0.091 0.000 2.370 321 V HA -0.260 3.859 4.120 -0.001 0.000 0.252 321 V C 2.585 178.604 176.094 -0.124 0.000 1.068 321 V CA 1.454 63.672 62.300 -0.137 0.000 1.061 321 V CB -1.359 30.333 31.823 -0.218 0.000 0.656 321 V HN 0.004 nan 8.190 nan 0.000 0.455 322 V N 0.853 120.725 119.914 -0.071 0.000 2.332 322 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 322 V C 2.583 178.651 176.094 -0.043 0.000 1.055 322 V CA 2.579 64.867 62.300 -0.020 0.000 1.038 322 V CB -0.950 30.913 31.823 0.066 0.000 0.651 322 V HN 0.580 nan 8.190 nan 0.000 0.450 323 D N -0.418 119.957 120.400 -0.042 0.000 2.149 323 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 323 D C 2.229 178.480 176.300 -0.082 0.000 0.972 323 D CA 1.036 55.008 54.000 -0.047 0.000 0.835 323 D CB -0.065 40.715 40.800 -0.032 0.000 0.966 323 D HN 0.587 nan 8.370 nan 0.000 0.476 324 E N 0.606 120.747 120.200 -0.098 0.000 2.077 324 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 324 E C 2.364 178.850 176.600 -0.191 0.000 0.989 324 E CA 0.532 56.858 56.400 -0.123 0.000 0.800 324 E CB 0.002 29.632 29.700 -0.117 0.000 0.746 324 E HN 0.327 nan 8.360 nan 0.000 0.452 325 I N 0.992 121.424 120.570 -0.230 0.000 2.179 325 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 325 I C 2.554 178.376 176.117 -0.493 0.000 1.088 325 I CA 1.057 62.119 61.300 -0.396 0.000 1.357 325 I CB -0.259 37.548 38.000 -0.322 0.000 1.051 325 I HN 0.029 nan 8.210 nan 0.000 0.409 326 R N 0.497 120.852 120.500 -0.242 0.000 2.127 326 R HA -0.221 4.119 4.340 -0.001 0.000 0.238 326 R C 2.114 178.352 176.300 -0.103 0.000 1.134 326 R CA 1.386 57.418 56.100 -0.114 0.000 0.975 326 R CB -0.517 29.770 30.300 -0.022 0.000 0.865 326 R HN 0.519 nan 8.270 nan 0.000 0.447 327 E N 0.810 120.935 120.200 -0.126 0.000 2.077 327 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 327 E C 1.948 178.491 176.600 -0.095 0.000 0.989 327 E CA 1.133 57.482 56.400 -0.086 0.000 0.800 327 E CB 0.183 29.833 29.700 -0.083 0.000 0.746 327 E HN 0.065 nan 8.360 nan 0.000 0.452 328 V N 0.658 120.455 119.914 -0.195 0.000 2.287 328 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 328 V C 2.124 178.206 176.094 -0.021 0.000 1.053 328 V CA 1.951 64.145 62.300 -0.177 0.000 1.027 328 V CB -0.687 30.932 31.823 -0.339 0.000 0.646 328 V HN 0.347 nan 8.190 nan 0.000 0.447 329 F N 0.132 120.053 119.950 -0.048 0.000 2.234 329 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 329 F C 2.657 178.426 175.800 -0.051 0.000 1.087 329 F CA 0.931 58.896 58.000 -0.058 0.000 1.340 329 F CB -0.275 38.685 39.000 -0.067 0.000 1.031 329 F HN 0.117 nan 8.300 nan 0.000 0.500 330 S N -0.213 115.565 115.700 0.129 0.000 2.345 330 S HA -0.161 4.309 4.470 -0.001 0.000 0.220 330 S C 1.993 176.615 174.600 0.037 0.000 1.031 330 S CA 1.780 60.017 58.200 0.061 0.000 0.996 330 S CB -0.628 62.590 63.200 0.029 0.000 0.882 330 S HN 0.309 nan 8.310 nan 0.000 0.445 331 T N 2.188 116.757 114.554 0.025 0.000 2.803 331 T HA -0.072 4.277 4.350 -0.001 0.000 0.269 331 T C 1.734 176.447 174.700 0.020 0.000 1.052 331 T CA 1.114 63.222 62.100 0.013 0.000 1.136 331 T CB -0.160 68.708 68.868 -0.001 0.000 0.864 331 T HN 0.356 nan 8.240 nan 0.000 0.467 332 R N 0.041 120.566 120.500 0.042 0.000 2.210 332 R HA 0.237 4.576 4.340 -0.001 0.000 0.203 332 R C 1.969 178.278 176.300 0.014 0.000 1.010 332 R CA 0.568 56.688 56.100 0.035 0.000 1.008 332 R CB 0.048 30.387 30.300 0.065 0.000 0.923 332 R HN 0.440 nan 8.270 nan 0.000 0.469 333 G N 1.643 110.453 108.800 0.016 0.000 2.148 333 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.254 333 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.254 333 G C 0.028 174.905 174.900 -0.038 0.000 0.981 333 G CA 0.468 45.563 45.100 -0.008 0.000 0.670 333 G HN 0.359 nan 8.290 nan 0.000 0.528 334 R N -0.794 119.679 120.500 -0.046 0.000 2.522 334 R HA 0.573 4.913 4.340 -0.001 0.000 0.273 334 R C 0.020 176.181 176.300 -0.231 0.000 1.133 334 R CA 0.296 56.314 56.100 -0.136 0.000 0.969 334 R CB 0.945 31.176 30.300 -0.114 0.000 1.235 334 R HN 1.544 nan 8.270 nan 0.000 0.433 335 G N 1.921 110.424 108.800 -0.495 0.000 2.356 335 G HA2 0.219 4.179 3.960 -0.001 0.000 0.300 335 G HA3 0.219 4.179 3.960 -0.001 0.000 0.300 335 G C -1.743 172.513 174.900 -1.074 0.000 1.331 335 G CA -0.592 43.784 45.100 -1.207 0.000 0.905 335 G HN 0.511 nan 8.290 nan 0.000 0.587 336 E N -1.004 118.366 120.200 -1.385 0.000 3.386 336 E HA 0.320 4.669 4.350 -0.001 0.000 0.370 336 E C -1.766 174.818 176.600 -0.027 0.000 1.006 336 E CA -0.714 55.443 56.400 -0.405 0.000 0.812 336 E CB 1.326 30.769 29.700 -0.428 0.000 1.301 336 E HN 0.789 nan 8.360 nan 0.000 0.460 337 L N 3.824 125.187 121.223 0.232 0.000 2.387 337 L HA 0.552 4.892 4.340 -0.001 0.000 0.266 337 L C -0.402 176.558 176.870 0.150 0.000 1.059 337 L CA -0.041 54.945 54.840 0.243 0.000 0.801 337 L CB 1.067 43.269 42.059 0.237 0.000 1.223 337 L HN 0.590 nan 8.230 nan 0.000 0.456 338 D N 1.096 121.575 120.400 0.131 0.000 2.437 338 D HA 0.149 4.788 4.640 -0.001 0.000 0.259 338 D C -0.778 175.562 176.300 0.068 0.000 1.118 338 D CA -0.536 53.521 54.000 0.096 0.000 1.017 338 D CB 0.512 41.363 40.800 0.085 0.000 1.120 338 D HN 0.371 nan 8.370 nan 0.000 0.541 339 E N 0.462 120.690 120.200 0.047 0.000 2.220 339 E HA 0.104 4.453 4.350 -0.001 0.000 0.272 339 E C 0.086 176.686 176.600 -0.001 0.000 1.099 339 E CA -0.083 56.332 56.400 0.026 0.000 0.907 339 E CB 0.741 30.454 29.700 0.022 0.000 1.022 339 E HN 0.368 nan 8.360 nan 0.000 0.428 340 L N 3.414 124.629 121.223 -0.013 0.000 2.919 340 L HA 0.009 4.348 4.340 -0.001 0.000 0.242 340 L C 0.651 177.466 176.870 -0.092 0.000 1.366 340 L CA -0.100 54.697 54.840 -0.073 0.000 1.212 340 L CB -0.729 41.287 42.059 -0.070 0.000 1.604 340 L HN 0.279 nan 8.230 nan 0.000 0.433 341 D N -1.934 118.429 120.400 -0.061 0.000 2.413 341 D HA -0.044 4.596 4.640 -0.001 0.000 0.237 341 D C 0.379 176.643 176.300 -0.060 0.000 1.171 341 D CA 0.031 54.001 54.000 -0.050 0.000 0.839 341 D CB 0.158 40.946 40.800 -0.019 0.000 0.950 341 D HN 0.237 nan 8.370 nan 0.000 0.499 342 D N -0.471 119.861 120.400 -0.113 0.000 3.285 342 D HA 0.027 4.666 4.640 -0.001 0.000 0.314 342 D C -0.366 175.816 176.300 -0.198 0.000 1.601 342 D CA -0.433 53.503 54.000 -0.106 0.000 0.772 342 D CB 0.083 40.863 40.800 -0.034 0.000 1.312 342 D HN -0.129 nan 8.370 nan 0.000 0.550 343 M N 1.149 120.607 119.600 -0.237 0.000 2.245 343 M HA 0.120 4.599 4.480 -0.001 0.000 0.335 343 M C 0.830 177.011 176.300 -0.198 0.000 1.155 343 M CA 0.482 55.598 55.300 -0.307 0.000 1.055 343 M CB -0.027 32.363 32.600 -0.350 0.000 1.670 343 M HN 0.240 nan 8.290 nan 0.000 0.447 344 E N 1.714 121.798 120.200 -0.193 0.000 2.392 344 E HA 0.112 4.461 4.350 -0.001 0.000 0.256 344 E C -0.195 176.366 176.600 -0.064 0.000 1.145 344 E CA -0.262 56.083 56.400 -0.092 0.000 0.929 344 E CB 0.758 30.421 29.700 -0.061 0.000 0.998 344 E HN 0.492 nan 8.360 nan 0.000 0.442 345 E N 0.000 120.183 120.200 -0.028 0.000 2.725 345 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 345 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 345 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440