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_C DATA FIRST_RESID 2 DATA SEQUENCE ARFSIEGKSL KLDAITTEDE KSVFAVLLED DSVKEIVLSG NTIGTEAARW DATA SEQUENCE LSENIASKKD LEIAEFSDIF TGRVKDEIPE ALRLLLQALL KCPKLHTVRL DATA SEQUENCE SDNAFGPTAQ EPLIDFLSKH TPLEHLYLHN NGLGPQAGAK IARALQELAV DATA SEQUENCE NKKAKNAPPL RSIICGRNRL ENGSMKEWAK TFQSHRLLHT VKMVQNGIRP DATA SEQUENCE EGIEHLLLEG LAYCQELKVL DLQDNTFTHL GSSALAIALK SWPNLRELGL DATA SEQUENCE NDCLLSARGA AAVVDAFSKL ENIGLQTLRL QYNEIELDAV RTLKTVIDEK DATA SEQUENCE MPDLLFLELN GNRFSEEDDV VDEIREVFST RGRGELDELD DMEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.077 52.037 0.066 0.000 0.836 2 A CB 0.000 19.033 19.000 0.054 0.000 0.831 3 R N 0.339 120.898 120.500 0.099 0.000 2.518 3 R HA 0.580 4.874 4.340 -0.078 0.000 0.287 3 R C -2.117 174.277 176.300 0.158 0.000 1.135 3 R CA -0.468 55.696 56.100 0.106 0.000 0.967 3 R CB 0.916 31.248 30.300 0.053 0.000 1.212 3 R HN 0.511 nan 8.270 nan 0.000 0.422 4 F N 3.071 123.051 119.950 0.049 0.000 2.443 4 F HA 0.699 5.179 4.527 -0.078 0.000 0.335 4 F C -0.974 174.857 175.800 0.051 0.000 1.104 4 F CA -0.256 57.779 58.000 0.057 0.000 1.013 4 F CB 2.032 41.090 39.000 0.096 0.000 1.136 4 F HN 0.418 nan 8.300 nan 0.000 0.470 5 S N 6.285 121.404 115.700 -0.968 0.000 2.543 5 S HA 0.579 5.002 4.470 -0.078 0.000 0.271 5 S C -0.534 173.615 174.600 -0.751 0.000 1.148 5 S CA -0.670 57.110 58.200 -0.700 0.000 0.914 5 S CB 0.955 63.971 63.200 -0.306 0.000 1.096 5 S HN 0.779 nan 8.310 nan 0.000 0.471 6 I N 0.726 120.985 120.570 -0.518 0.000 3.426 6 I HA 0.498 4.622 4.170 -0.078 0.000 0.329 6 I C 0.171 176.163 176.117 -0.208 0.000 1.553 6 I CA -0.591 60.493 61.300 -0.361 0.000 1.019 6 I CB 0.254 38.053 38.000 -0.334 0.000 1.376 6 I HN 0.612 nan 8.210 nan 0.000 0.525 7 E N 2.227 122.317 120.200 -0.183 0.000 2.534 7 E HA 0.118 4.421 4.350 -0.078 0.000 0.264 7 E C 1.469 178.008 176.600 -0.101 0.000 0.981 7 E CA 1.232 57.560 56.400 -0.120 0.000 0.948 7 E CB 0.425 30.063 29.700 -0.104 0.000 0.934 7 E HN 0.652 nan 8.360 nan 0.000 0.459 8 G N 4.090 112.842 108.800 -0.080 0.000 2.337 8 G HA2 -0.352 3.561 3.960 -0.078 0.000 0.290 8 G HA3 -0.352 3.561 3.960 -0.078 0.000 0.290 8 G C 0.596 175.455 174.900 -0.068 0.000 1.003 8 G CA 0.918 45.978 45.100 -0.067 0.000 0.825 8 G HN 0.651 nan 8.290 nan 0.000 0.509 9 K N -0.020 120.332 120.400 -0.080 0.000 2.444 9 K HA 0.220 4.493 4.320 -0.078 0.000 0.193 9 K C 1.537 178.101 176.600 -0.060 0.000 1.024 9 K CA 0.539 56.779 56.287 -0.078 0.000 1.077 9 K CB 0.127 32.565 32.500 -0.104 0.000 0.833 9 K HN 0.411 nan 8.250 nan 0.000 0.517 10 S N 1.154 116.823 115.700 -0.051 0.000 3.559 10 S HA -0.160 4.263 4.470 -0.078 0.000 0.369 10 S C 0.022 174.603 174.600 -0.032 0.000 0.987 10 S CA 0.388 58.566 58.200 -0.037 0.000 1.187 10 S CB -1.563 61.618 63.200 -0.032 0.000 0.914 10 S HN 0.310 nan 8.310 nan 0.000 0.480 11 L N 0.797 122.001 121.223 -0.033 0.000 2.326 11 L HA 0.358 4.652 4.340 -0.078 0.000 0.278 11 L C 0.741 177.609 176.870 -0.003 0.000 1.092 11 L CA -0.175 54.653 54.840 -0.021 0.000 0.810 11 L CB 0.843 42.887 42.059 -0.024 0.000 1.153 11 L HN 0.144 nan 8.230 nan 0.000 0.439 12 K N 4.582 124.983 120.400 0.002 0.000 2.244 12 K HA 0.350 4.624 4.320 -0.078 0.000 0.263 12 K C -0.874 175.738 176.600 0.019 0.000 1.103 12 K CA -0.419 55.874 56.287 0.011 0.000 0.966 12 K CB 0.197 32.701 32.500 0.006 0.000 1.429 12 K HN 0.535 nan 8.250 nan 0.000 0.434 13 L N 4.959 126.201 121.223 0.033 0.000 2.334 13 L HA 0.112 4.405 4.340 -0.078 0.000 0.286 13 L C 0.564 177.449 176.870 0.024 0.000 1.108 13 L CA -0.435 54.429 54.840 0.040 0.000 0.875 13 L CB 0.599 42.708 42.059 0.083 0.000 1.246 13 L HN 0.621 nan 8.230 nan 0.000 0.439 14 D N 1.911 122.315 120.400 0.007 0.000 2.259 14 D HA 0.046 4.639 4.640 -0.078 0.000 0.216 14 D C 1.514 177.806 176.300 -0.014 0.000 0.961 14 D CA 1.205 55.207 54.000 0.004 0.000 0.878 14 D CB 0.777 41.578 40.800 0.002 0.000 1.009 14 D HN 0.595 nan 8.370 nan 0.000 0.490 15 A N -0.309 122.485 122.820 -0.044 0.000 2.027 15 A HA 0.300 4.574 4.320 -0.078 0.000 0.196 15 A C 0.626 178.107 177.584 -0.171 0.000 1.573 15 A CA -0.172 51.822 52.037 -0.071 0.000 1.097 15 A CB 0.624 19.594 19.000 -0.050 0.000 1.196 15 A HN 0.127 nan 8.150 nan 0.000 0.462 16 I N 1.412 121.848 120.570 -0.224 0.000 7.533 16 I HA -0.263 3.860 4.170 -0.078 0.000 0.126 16 I C 0.886 176.733 176.117 -0.449 0.000 1.830 16 I CA 0.717 61.749 61.300 -0.446 0.000 2.068 16 I CB -1.691 35.766 38.000 -0.905 0.000 3.648 16 I HN 0.612 nan 8.210 nan 0.000 0.179 17 T N -1.863 112.547 114.554 -0.239 0.000 3.168 17 T HA 0.063 4.366 4.350 -0.078 0.000 0.261 17 T C 0.770 175.418 174.700 -0.086 0.000 0.931 17 T CA 0.640 62.656 62.100 -0.141 0.000 0.949 17 T CB 0.527 69.353 68.868 -0.071 0.000 1.229 17 T HN 0.456 nan 8.240 nan 0.000 0.504 18 T N 1.331 115.839 114.554 -0.076 0.000 2.734 18 T HA 0.138 4.441 4.350 -0.078 0.000 0.314 18 T C 1.332 176.009 174.700 -0.037 0.000 1.057 18 T CA -0.125 61.949 62.100 -0.043 0.000 1.047 18 T CB 0.580 69.427 68.868 -0.036 0.000 0.991 18 T HN 0.219 nan 8.240 nan 0.000 0.540 19 E N 1.208 121.400 120.200 -0.014 0.000 2.077 19 E HA -0.066 4.237 4.350 -0.078 0.000 0.193 19 E C 0.599 177.196 176.600 -0.004 0.000 0.989 19 E CA 1.250 57.650 56.400 -0.000 0.000 0.800 19 E CB -0.426 29.278 29.700 0.007 0.000 0.746 19 E HN 0.727 nan 8.360 nan 0.000 0.452 20 D N -0.432 119.960 120.400 -0.012 0.000 2.274 20 D HA 0.026 4.619 4.640 -0.078 0.000 0.256 20 D C 1.162 177.447 176.300 -0.025 0.000 1.274 20 D CA 0.456 54.448 54.000 -0.014 0.000 0.998 20 D CB 0.303 41.093 40.800 -0.017 0.000 1.139 20 D HN 0.012 nan 8.370 nan 0.000 0.540 21 E N -1.018 119.168 120.200 -0.023 0.000 4.312 21 E HA -0.407 3.896 4.350 -0.078 0.000 0.192 21 E C 1.548 178.158 176.600 0.017 0.000 1.286 21 E CA 1.990 58.378 56.400 -0.019 0.000 2.287 21 E CB -0.913 28.742 29.700 -0.074 0.000 1.864 21 E HN 0.363 nan 8.360 nan 0.000 0.348 22 K N 0.516 120.881 120.400 -0.059 0.000 2.103 22 K HA -0.149 4.125 4.320 -0.078 0.000 0.207 22 K C 2.381 179.048 176.600 0.113 0.000 1.048 22 K CA 1.762 58.026 56.287 -0.038 0.000 0.930 22 K CB -0.256 32.228 32.500 -0.027 0.000 0.716 22 K HN 0.399 nan 8.250 nan 0.000 0.444 23 S N 0.879 116.617 115.700 0.062 0.000 2.383 23 S HA -0.137 4.286 4.470 -0.078 0.000 0.229 23 S C 2.125 176.755 174.600 0.051 0.000 1.030 23 S CA 1.386 59.622 58.200 0.059 0.000 1.002 23 S CB -0.816 62.399 63.200 0.025 0.000 0.829 23 S HN 0.030 nan 8.310 nan 0.000 0.467 24 V N 0.597 120.506 119.914 -0.007 0.000 2.453 24 V HA -0.143 3.930 4.120 -0.078 0.000 0.252 24 V C 1.560 177.524 176.094 -0.217 0.000 1.068 24 V CA 1.698 63.887 62.300 -0.184 0.000 1.070 24 V CB -1.020 30.565 31.823 -0.396 0.000 0.664 24 V HN 0.596 nan 8.190 nan 0.000 0.461 25 F N -0.517 119.502 119.950 0.116 0.000 2.684 25 F HA 0.531 5.010 4.527 -0.080 0.000 0.298 25 F C 1.747 177.555 175.800 0.014 0.000 1.120 25 F CA 0.272 58.316 58.000 0.073 0.000 1.332 25 F CB -0.627 38.439 39.000 0.110 0.000 0.986 25 F HN -0.001 nan 8.300 nan 0.000 0.524 26 A N 0.123 123.052 122.820 0.182 0.000 1.865 26 A HA -0.159 4.114 4.320 -0.078 0.000 0.217 26 A C 2.327 179.961 177.584 0.084 0.000 1.191 26 A CA 2.233 54.348 52.037 0.130 0.000 0.623 26 A CB -0.998 18.063 19.000 0.101 0.000 0.826 26 A HN 0.191 nan 8.150 nan 0.000 0.444 27 V N 0.273 120.254 119.914 0.112 0.000 2.332 27 V HA -0.232 3.842 4.120 -0.078 0.000 0.248 27 V C 2.452 178.535 176.094 -0.019 0.000 1.055 27 V CA 1.778 64.146 62.300 0.112 0.000 1.038 27 V CB -0.701 31.288 31.823 0.276 0.000 0.651 27 V HN 0.641 nan 8.190 nan 0.000 0.450 28 L N -0.690 120.339 121.223 -0.322 0.000 2.191 28 L HA -0.132 4.161 4.340 -0.078 0.000 0.212 28 L C 2.095 178.858 176.870 -0.179 0.000 1.103 28 L CA 1.902 56.457 54.840 -0.476 0.000 0.769 28 L CB -0.360 41.088 42.059 -1.019 0.000 0.908 28 L HN 0.327 nan 8.230 nan 0.000 0.438 29 L N -0.213 120.965 121.223 -0.075 0.000 2.168 29 L HA -0.119 4.175 4.340 -0.078 0.000 0.203 29 L C 2.363 179.221 176.870 -0.021 0.000 1.078 29 L CA 1.084 55.901 54.840 -0.038 0.000 0.780 29 L CB -0.231 41.849 42.059 0.037 0.000 0.939 29 L HN 0.336 nan 8.230 nan 0.000 0.451 30 E N -1.205 118.998 120.200 0.004 0.000 2.435 30 E HA -0.092 4.211 4.350 -0.078 0.000 0.195 30 E C 0.430 177.036 176.600 0.010 0.000 1.029 30 E CA 0.302 56.709 56.400 0.011 0.000 0.865 30 E CB 0.060 29.776 29.700 0.027 0.000 0.833 30 E HN 0.072 nan 8.360 nan 0.000 0.510 31 D N 0.730 121.135 120.400 0.009 0.000 2.464 31 D HA 0.078 4.671 4.640 -0.078 0.000 0.243 31 D C -0.538 175.768 176.300 0.010 0.000 1.104 31 D CA -0.358 53.653 54.000 0.019 0.000 0.883 31 D CB 0.842 41.668 40.800 0.044 0.000 1.050 31 D HN -0.004 nan 8.370 nan 0.000 0.524 32 D N 1.209 121.612 120.400 0.005 0.000 2.349 32 D HA -0.086 4.508 4.640 -0.078 0.000 0.224 32 D C 1.294 177.603 176.300 0.015 0.000 1.029 32 D CA 0.257 54.258 54.000 0.001 0.000 0.879 32 D CB 0.574 41.370 40.800 -0.007 0.000 0.906 32 D HN 0.220 nan 8.370 nan 0.000 0.528 33 S N 0.061 115.776 115.700 0.025 0.000 2.575 33 S HA 0.018 4.441 4.470 -0.078 0.000 0.215 33 S C 0.823 175.449 174.600 0.043 0.000 0.966 33 S CA -0.233 57.986 58.200 0.032 0.000 0.911 33 S CB 0.124 63.343 63.200 0.031 0.000 0.780 33 S HN -0.119 nan 8.310 nan 0.000 0.514 34 V N 2.841 122.787 119.914 0.054 0.000 2.681 34 V HA -0.038 4.035 4.120 -0.078 0.000 0.306 34 V C 1.134 177.267 176.094 0.065 0.000 1.077 34 V CA 0.978 63.324 62.300 0.077 0.000 1.224 34 V CB 0.412 32.297 31.823 0.104 0.000 0.879 34 V HN 0.436 nan 8.190 nan 0.000 0.494 35 K N 2.462 122.901 120.400 0.065 0.000 2.367 35 K HA 0.224 4.497 4.320 -0.078 0.000 0.195 35 K C 0.505 177.129 176.600 0.040 0.000 1.060 35 K CA 0.160 56.475 56.287 0.047 0.000 1.022 35 K CB 0.740 33.269 32.500 0.049 0.000 0.894 35 K HN 0.813 nan 8.250 nan 0.000 0.540 36 E N 1.042 121.281 120.200 0.066 0.000 2.308 36 E HA 0.350 4.653 4.350 -0.078 0.000 0.275 36 E C -1.512 175.163 176.600 0.125 0.000 0.890 36 E CA -0.499 55.939 56.400 0.063 0.000 0.754 36 E CB 1.549 31.274 29.700 0.043 0.000 1.207 36 E HN -0.034 nan 8.360 nan 0.000 0.426 37 I N 3.939 124.597 120.570 0.147 0.000 2.466 37 I HA 0.388 4.511 4.170 -0.078 0.000 0.289 37 I C -0.993 175.263 176.117 0.232 0.000 1.026 37 I CA -1.126 60.335 61.300 0.268 0.000 1.078 37 I CB 2.051 40.276 38.000 0.374 0.000 1.249 37 I HN 0.297 nan 8.210 nan 0.000 0.429 38 V N 7.247 127.254 119.914 0.155 0.000 2.407 38 V HA 0.347 4.421 4.120 -0.078 0.000 0.291 38 V C 0.448 176.577 176.094 0.057 0.000 1.018 38 V CA -0.263 62.091 62.300 0.090 0.000 0.842 38 V CB 1.925 33.737 31.823 -0.019 0.000 0.996 38 V HN 0.652 nan 8.190 nan 0.000 0.426 39 L N 1.915 123.195 121.223 0.095 0.000 2.731 39 L HA 0.246 4.540 4.340 -0.078 0.000 0.240 39 L C 1.137 177.974 176.870 -0.054 0.000 1.120 39 L CA 0.095 54.936 54.840 0.002 0.000 0.913 39 L CB 0.679 42.671 42.059 -0.111 0.000 1.213 39 L HN 0.593 nan 8.230 nan 0.000 0.515 40 S N 0.808 116.488 115.700 -0.033 0.000 2.554 40 S HA 0.208 4.631 4.470 -0.078 0.000 0.290 40 S C 1.277 175.836 174.600 -0.068 0.000 1.309 40 S CA 0.911 59.077 58.200 -0.055 0.000 1.047 40 S CB 0.508 63.686 63.200 -0.037 0.000 0.828 40 S HN 0.620 nan 8.310 nan 0.000 0.509 41 G N 2.141 110.900 108.800 -0.069 0.000 2.137 41 G HA2 -0.198 3.715 3.960 -0.078 0.000 0.237 41 G HA3 -0.198 3.715 3.960 -0.078 0.000 0.237 41 G C -0.226 174.639 174.900 -0.059 0.000 1.002 41 G CA -0.160 44.903 45.100 -0.061 0.000 0.702 41 G HN 0.668 nan 8.290 nan 0.000 0.515 42 N N -0.918 117.741 118.700 -0.068 0.000 2.774 42 N HA 0.620 5.313 4.740 -0.078 0.000 0.264 42 N C -1.109 174.366 175.510 -0.057 0.000 1.415 42 N CA -0.278 52.742 53.050 -0.051 0.000 0.815 42 N CB 1.629 40.094 38.487 -0.038 0.000 1.514 42 N HN 0.084 nan 8.380 nan 0.000 0.523 43 T N 0.788 115.330 114.554 -0.020 0.000 2.864 43 T HA 0.497 4.800 4.350 -0.078 0.000 0.310 43 T C 0.294 175.017 174.700 0.039 0.000 1.040 43 T CA -0.392 61.715 62.100 0.013 0.000 0.977 43 T CB 0.366 69.260 68.868 0.045 0.000 0.976 43 T HN 0.283 nan 8.240 nan 0.000 0.459 44 I N 3.018 123.613 120.570 0.040 0.000 2.325 44 I HA 0.446 4.569 4.170 -0.078 0.000 0.291 44 I C 1.239 177.470 176.117 0.189 0.000 1.019 44 I CA -0.402 60.946 61.300 0.079 0.000 1.302 44 I CB 0.995 38.989 38.000 -0.011 0.000 1.401 44 I HN 0.720 nan 8.210 nan 0.000 0.485 45 G N 3.538 112.406 108.800 0.112 0.000 2.588 45 G HA2 0.222 4.135 3.960 -0.078 0.000 0.281 45 G HA3 0.222 4.135 3.960 -0.078 0.000 0.281 45 G C 0.768 175.721 174.900 0.089 0.000 1.236 45 G CA -0.265 44.893 45.100 0.097 0.000 0.969 45 G HN 0.579 nan 8.290 nan 0.000 0.504 46 T N 0.269 114.857 114.554 0.057 0.000 2.674 46 T HA -0.085 4.218 4.350 -0.078 0.000 0.265 46 T C 2.229 176.956 174.700 0.046 0.000 1.039 46 T CA 1.475 63.602 62.100 0.046 0.000 1.150 46 T CB -0.130 68.751 68.868 0.021 0.000 0.864 46 T HN 0.436 nan 8.240 nan 0.000 0.427 47 E N 1.429 121.650 120.200 0.036 0.000 2.085 47 E HA -0.067 4.236 4.350 -0.078 0.000 0.194 47 E C 2.508 179.138 176.600 0.050 0.000 0.994 47 E CA 1.286 57.708 56.400 0.038 0.000 0.801 47 E CB -0.663 29.050 29.700 0.021 0.000 0.743 47 E HN 0.521 nan 8.360 nan 0.000 0.453 48 A N 1.218 124.052 122.820 0.024 0.000 1.930 48 A HA -0.039 4.235 4.320 -0.078 0.000 0.217 48 A C 2.399 180.011 177.584 0.046 0.000 1.175 48 A CA 1.890 53.925 52.037 -0.003 0.000 0.627 48 A CB -0.498 18.480 19.000 -0.036 0.000 0.815 48 A HN 0.261 nan 8.150 nan 0.000 0.443 49 A N 0.052 122.906 122.820 0.057 0.000 1.902 49 A HA -0.182 4.091 4.320 -0.078 0.000 0.217 49 A C 2.233 179.855 177.584 0.063 0.000 1.181 49 A CA 1.811 53.884 52.037 0.059 0.000 0.623 49 A CB -0.515 18.540 19.000 0.091 0.000 0.818 49 A HN 0.585 nan 8.150 nan 0.000 0.443 50 R N -1.873 118.671 120.500 0.073 0.000 2.091 50 R HA -0.220 4.073 4.340 -0.078 0.000 0.238 50 R C 2.020 178.367 176.300 0.079 0.000 1.136 50 R CA 1.961 58.099 56.100 0.064 0.000 0.959 50 R CB -0.474 29.863 30.300 0.062 0.000 0.856 50 R HN 0.702 nan 8.270 nan 0.000 0.437 51 W N 0.832 122.077 121.300 -0.093 0.000 2.388 51 W HA -0.081 4.531 4.660 -0.080 0.000 0.294 51 W C 1.497 177.916 176.519 -0.167 0.000 1.212 51 W CA 1.134 58.404 57.345 -0.126 0.000 1.271 51 W CB -0.031 29.335 29.460 -0.156 0.000 1.126 51 W HN 0.060 nan 8.180 nan 0.000 0.535 52 L N -0.191 121.120 121.223 0.147 0.000 2.156 52 L HA -0.186 4.107 4.340 -0.078 0.000 0.208 52 L C 2.587 179.399 176.870 -0.097 0.000 1.095 52 L CA 1.269 56.099 54.840 -0.017 0.000 0.770 52 L CB -1.034 41.017 42.059 -0.015 0.000 0.914 52 L HN -0.159 nan 8.230 nan 0.000 0.439 53 S N -0.023 115.648 115.700 -0.048 0.000 2.359 53 S HA -0.212 4.211 4.470 -0.078 0.000 0.224 53 S C 1.807 176.354 174.600 -0.089 0.000 1.035 53 S CA 1.503 59.686 58.200 -0.028 0.000 1.018 53 S CB -0.223 62.978 63.200 0.001 0.000 0.876 53 S HN 0.473 nan 8.310 nan 0.000 0.448 54 E N 1.395 121.497 120.200 -0.163 0.000 2.058 54 E HA -0.139 4.164 4.350 -0.078 0.000 0.194 54 E C 1.622 178.070 176.600 -0.254 0.000 0.997 54 E CA 1.091 57.365 56.400 -0.209 0.000 0.801 54 E CB -0.242 29.286 29.700 -0.287 0.000 0.746 54 E HN 0.408 nan 8.360 nan 0.000 0.450 55 N N 0.344 118.816 118.700 -0.381 0.000 2.494 55 N HA -0.005 4.688 4.740 -0.078 0.000 0.182 55 N C 1.664 177.064 175.510 -0.182 0.000 1.076 55 N CA 0.653 53.487 53.050 -0.360 0.000 0.908 55 N CB 0.276 38.399 38.487 -0.607 0.000 0.967 55 N HN 0.233 nan 8.380 nan 0.000 0.449 56 I N 0.464 120.972 120.570 -0.103 0.000 2.867 56 I HA -0.001 4.122 4.170 -0.078 0.000 0.265 56 I C 2.088 178.210 176.117 0.009 0.000 1.162 56 I CA 0.148 61.446 61.300 -0.002 0.000 1.471 56 I CB -0.012 38.040 38.000 0.087 0.000 1.123 56 I HN -0.041 nan 8.210 nan 0.000 0.440 57 A N 0.750 123.563 122.820 -0.011 0.000 2.121 57 A HA -0.148 4.126 4.320 -0.078 0.000 0.218 57 A C 2.367 179.946 177.584 -0.009 0.000 1.154 57 A CA 1.686 53.726 52.037 0.005 0.000 0.679 57 A CB -0.541 18.457 19.000 -0.003 0.000 0.795 57 A HN 0.506 nan 8.150 nan 0.000 0.458 58 S N -0.636 115.043 115.700 -0.035 0.000 2.496 58 S HA 0.042 4.465 4.470 -0.078 0.000 0.224 58 S C 0.689 175.279 174.600 -0.016 0.000 0.996 58 S CA 0.172 58.351 58.200 -0.036 0.000 0.927 58 S CB -0.059 63.102 63.200 -0.065 0.000 0.774 58 S HN 0.287 nan 8.310 nan 0.000 0.524 59 K N 2.500 122.898 120.400 -0.004 0.000 2.111 59 K HA 0.259 4.532 4.320 -0.078 0.000 0.249 59 K C 0.262 176.875 176.600 0.022 0.000 1.157 59 K CA -0.122 56.172 56.287 0.012 0.000 1.048 59 K CB 0.450 32.966 32.500 0.027 0.000 1.498 59 K HN 0.188 nan 8.250 nan 0.000 0.344 60 K N 0.594 121.004 120.400 0.017 0.000 2.439 60 K HA -0.052 4.221 4.320 -0.078 0.000 0.197 60 K C 0.335 176.950 176.600 0.026 0.000 1.041 60 K CA 0.710 57.010 56.287 0.021 0.000 0.970 60 K CB 0.410 32.918 32.500 0.014 0.000 0.773 60 K HN 0.376 nan 8.250 nan 0.000 0.479 61 D N 0.445 120.860 120.400 0.027 0.000 2.395 61 D HA 0.004 4.597 4.640 -0.078 0.000 0.213 61 D C 0.045 176.362 176.300 0.028 0.000 1.110 61 D CA -0.279 53.739 54.000 0.030 0.000 0.835 61 D CB 0.294 41.113 40.800 0.031 0.000 0.965 61 D HN -0.007 nan 8.370 nan 0.000 0.505 62 L N 1.709 122.947 121.223 0.025 0.000 2.559 62 L HA -0.033 4.260 4.340 -0.078 0.000 0.274 62 L C 1.052 177.903 176.870 -0.031 0.000 1.205 62 L CA 0.946 55.793 54.840 0.011 0.000 0.907 62 L CB 0.438 42.511 42.059 0.022 0.000 1.153 62 L HN -0.088 nan 8.230 nan 0.000 0.490 63 E N 4.546 124.696 120.200 -0.083 0.000 2.364 63 E HA 0.286 4.589 4.350 -0.078 0.000 0.203 63 E C -0.364 175.994 176.600 -0.403 0.000 0.888 63 E CA 0.193 56.429 56.400 -0.272 0.000 0.989 63 E CB 0.582 30.179 29.700 -0.172 0.000 0.985 63 E HN 0.552 nan 8.360 nan 0.000 0.499 64 I N 0.814 121.276 120.570 -0.179 0.000 2.545 64 I HA 0.488 4.612 4.170 -0.078 0.000 0.292 64 I C -1.032 175.022 176.117 -0.105 0.000 1.040 64 I CA -1.019 60.206 61.300 -0.125 0.000 1.068 64 I CB 2.173 40.146 38.000 -0.044 0.000 1.251 64 I HN -0.117 nan 8.210 nan 0.000 0.424 65 A N 4.632 127.349 122.820 -0.172 0.000 2.357 65 A HA 0.555 4.828 4.320 -0.078 0.000 0.295 65 A C -0.726 176.697 177.584 -0.269 0.000 1.121 65 A CA -0.473 51.374 52.037 -0.317 0.000 0.742 65 A CB 1.087 19.664 19.000 -0.704 0.000 1.181 65 A HN 0.607 nan 8.150 nan 0.000 0.454 66 E N 3.045 123.229 120.200 -0.026 0.000 2.042 66 E HA 0.314 4.617 4.350 -0.078 0.000 0.260 66 E C -0.870 175.953 176.600 0.372 0.000 0.975 66 E CA -0.064 56.380 56.400 0.073 0.000 0.799 66 E CB 0.173 29.896 29.700 0.038 0.000 1.131 66 E HN 0.696 nan 8.360 nan 0.000 0.423 67 F N 0.838 120.768 119.950 -0.033 0.000 2.684 67 F HA 0.151 4.632 4.527 -0.077 0.000 0.298 67 F C 0.844 176.597 175.800 -0.078 0.000 1.120 67 F CA -0.592 57.373 58.000 -0.058 0.000 1.332 67 F CB 0.880 39.855 39.000 -0.043 0.000 0.986 67 F HN 0.038 nan 8.300 nan 0.000 0.524 68 S N 0.615 116.384 115.700 0.116 0.000 2.564 68 S HA -0.017 4.407 4.470 -0.078 0.000 0.278 68 S C 0.102 174.681 174.600 -0.036 0.000 1.333 68 S CA -0.138 58.084 58.200 0.035 0.000 1.048 68 S CB 0.580 63.794 63.200 0.025 0.000 0.900 68 S HN 0.522 nan 8.310 nan 0.000 0.505 69 D N 0.754 121.114 120.400 -0.066 0.000 2.927 69 D HA -0.177 4.416 4.640 -0.078 0.000 0.236 69 D C 0.206 176.413 176.300 -0.155 0.000 1.163 69 D CA 1.070 55.017 54.000 -0.089 0.000 0.801 69 D CB -1.319 39.448 40.800 -0.054 0.000 0.975 69 D HN 0.620 nan 8.370 nan 0.000 0.413 70 I N -2.571 117.818 120.570 -0.303 0.000 4.310 70 I HA 0.324 4.447 4.170 -0.078 0.000 0.328 70 I C 0.241 176.042 176.117 -0.528 0.000 1.406 70 I CA -0.595 60.428 61.300 -0.461 0.000 1.174 70 I CB -0.003 37.589 38.000 -0.680 0.000 1.279 70 I HN 0.061 nan 8.210 nan 0.000 0.471 71 F N 2.309 122.255 119.950 -0.007 0.000 2.791 71 F HA 0.221 4.699 4.527 -0.081 0.000 0.316 71 F C 1.204 177.001 175.800 -0.006 0.000 1.134 71 F CA -0.706 57.297 58.000 0.005 0.000 1.222 71 F CB 0.810 39.830 39.000 0.034 0.000 1.034 71 F HN -0.009 nan 8.300 nan 0.000 0.516 72 T N -1.496 113.126 114.554 0.114 0.000 2.902 72 T HA 0.390 4.694 4.350 -0.078 0.000 0.301 72 T C 1.282 176.023 174.700 0.070 0.000 1.012 72 T CA 0.704 62.847 62.100 0.071 0.000 1.151 72 T CB 1.251 70.135 68.868 0.026 0.000 0.946 72 T HN 0.667 nan 8.240 nan 0.000 0.542 73 G N 2.944 111.778 108.800 0.058 0.000 2.195 73 G HA2 -0.210 3.703 3.960 -0.078 0.000 0.246 73 G HA3 -0.210 3.703 3.960 -0.078 0.000 0.246 73 G C 0.268 175.199 174.900 0.051 0.000 0.984 73 G CA -0.323 44.804 45.100 0.045 0.000 0.633 73 G HN 0.871 nan 8.290 nan 0.000 0.525 74 R N 0.791 121.337 120.500 0.077 0.000 2.357 74 R HA 0.549 4.842 4.340 -0.078 0.000 0.296 74 R C 0.930 177.241 176.300 0.020 0.000 1.052 74 R CA 0.248 56.382 56.100 0.057 0.000 0.988 74 R CB 1.274 31.630 30.300 0.093 0.000 1.025 74 R HN 0.745 nan 8.270 nan 0.000 0.469 75 V N -0.069 119.847 119.914 0.003 0.000 3.262 75 V HA 0.248 4.321 4.120 -0.078 0.000 0.313 75 V C 1.501 177.581 176.094 -0.023 0.000 1.070 75 V CA -0.747 61.550 62.300 -0.005 0.000 1.049 75 V CB 0.941 32.763 31.823 -0.001 0.000 1.157 75 V HN 0.792 nan 8.190 nan 0.000 0.454 76 K N -0.950 119.441 120.400 -0.017 0.000 2.520 76 K HA -0.166 4.108 4.320 -0.078 0.000 0.197 76 K C 1.003 177.583 176.600 -0.033 0.000 1.043 76 K CA 1.819 58.092 56.287 -0.024 0.000 0.944 76 K CB -0.304 32.190 32.500 -0.011 0.000 0.770 76 K HN 0.717 nan 8.250 nan 0.000 0.480 77 D N 1.554 121.938 120.400 -0.028 0.000 2.234 77 D HA -0.079 4.514 4.640 -0.078 0.000 0.205 77 D C 1.270 177.547 176.300 -0.038 0.000 0.962 77 D CA 1.030 55.014 54.000 -0.026 0.000 0.855 77 D CB 0.334 41.125 40.800 -0.015 0.000 0.951 77 D HN 0.584 nan 8.370 nan 0.000 0.500 78 E N -0.719 119.449 120.200 -0.053 0.000 2.306 78 E HA 0.154 4.458 4.350 -0.078 0.000 0.201 78 E C 2.297 178.807 176.600 -0.151 0.000 0.874 78 E CA -0.205 56.153 56.400 -0.070 0.000 0.972 78 E CB 0.152 29.829 29.700 -0.037 0.000 0.957 78 E HN 0.126 nan 8.360 nan 0.000 0.492 79 I N 2.209 122.637 120.570 -0.237 0.000 2.145 79 I HA -0.224 3.900 4.170 -0.078 0.000 0.244 79 I C -0.605 175.301 176.117 -0.353 0.000 1.075 79 I CA 1.576 62.586 61.300 -0.483 0.000 1.332 79 I CB -1.252 36.494 38.000 -0.424 0.000 1.033 79 I HN 0.078 nan 8.210 nan 0.000 0.410 80 P HA -0.164 nan 4.420 nan 0.000 0.215 80 P C 1.550 178.778 177.300 -0.121 0.000 1.153 80 P CA 1.260 64.266 63.100 -0.158 0.000 0.853 80 P CB -0.001 31.637 31.700 -0.103 0.000 0.788 81 E N -0.224 119.920 120.200 -0.093 0.000 2.017 81 E HA -0.160 4.143 4.350 -0.078 0.000 0.193 81 E C 2.090 178.669 176.600 -0.035 0.000 0.997 81 E CA 1.609 57.978 56.400 -0.052 0.000 0.804 81 E CB -0.953 28.727 29.700 -0.035 0.000 0.757 81 E HN 0.006 nan 8.360 nan 0.000 0.448 82 A N 1.409 124.206 122.820 -0.039 0.000 1.892 82 A HA -0.227 4.046 4.320 -0.078 0.000 0.218 82 A C 2.311 179.946 177.584 0.085 0.000 1.188 82 A CA 1.893 53.954 52.037 0.040 0.000 0.631 82 A CB -0.891 18.167 19.000 0.098 0.000 0.822 82 A HN 0.324 nan 8.150 nan 0.000 0.447 83 L N -0.377 120.855 121.223 0.016 0.000 2.079 83 L HA -0.152 4.141 4.340 -0.078 0.000 0.210 83 L C 2.433 179.316 176.870 0.022 0.000 1.081 83 L CA 2.211 57.092 54.840 0.068 0.000 0.752 83 L CB -0.599 41.397 42.059 -0.106 0.000 0.896 83 L HN 0.407 nan 8.230 nan 0.000 0.433 84 R N -0.452 120.041 120.500 -0.013 0.000 2.081 84 R HA -0.121 4.172 4.340 -0.078 0.000 0.235 84 R C 2.265 178.584 176.300 0.033 0.000 1.131 84 R CA 1.841 57.941 56.100 0.000 0.000 0.960 84 R CB -0.488 29.805 30.300 -0.012 0.000 0.856 84 R HN 0.456 nan 8.270 nan 0.000 0.436 85 L N 0.651 121.897 121.223 0.039 0.000 2.017 85 L HA -0.214 4.079 4.340 -0.078 0.000 0.208 85 L C 2.586 179.498 176.870 0.071 0.000 1.073 85 L CA 1.225 56.094 54.840 0.049 0.000 0.745 85 L CB -0.497 41.589 42.059 0.045 0.000 0.894 85 L HN 0.203 nan 8.230 nan 0.000 0.432 86 L N -0.501 120.781 121.223 0.098 0.000 1.994 86 L HA -0.234 4.059 4.340 -0.078 0.000 0.208 86 L C 2.466 179.421 176.870 0.140 0.000 1.071 86 L CA 1.282 56.212 54.840 0.151 0.000 0.745 86 L CB -0.526 41.654 42.059 0.201 0.000 0.892 86 L HN 0.264 nan 8.230 nan 0.000 0.431 87 L N -0.682 120.578 121.223 0.062 0.000 2.362 87 L HA -0.202 4.092 4.340 -0.078 0.000 0.219 87 L C 2.533 179.487 176.870 0.140 0.000 1.134 87 L CA 0.796 55.611 54.840 -0.041 0.000 0.807 87 L CB -0.425 41.537 42.059 -0.162 0.000 0.927 87 L HN 0.402 nan 8.230 nan 0.000 0.447 88 Q N -0.067 119.804 119.800 0.118 0.000 2.123 88 Q HA -0.135 4.158 4.340 -0.078 0.000 0.199 88 Q C 2.398 178.472 176.000 0.124 0.000 0.966 88 Q CA 1.492 57.369 55.803 0.123 0.000 0.845 88 Q CB -0.002 28.782 28.738 0.076 0.000 0.907 88 Q HN 0.535 nan 8.270 nan 0.000 0.439 89 A N 0.317 123.201 122.820 0.108 0.000 1.930 89 A HA -0.113 4.160 4.320 -0.078 0.000 0.217 89 A C 1.935 179.596 177.584 0.129 0.000 1.175 89 A CA 0.833 52.928 52.037 0.096 0.000 0.627 89 A CB -0.568 18.480 19.000 0.080 0.000 0.815 89 A HN 0.380 nan 8.150 nan 0.000 0.443 90 L N -0.585 120.731 121.223 0.156 0.000 2.191 90 L HA -0.137 4.156 4.340 -0.078 0.000 0.212 90 L C 2.378 179.435 176.870 0.312 0.000 1.103 90 L CA 0.732 55.679 54.840 0.178 0.000 0.769 90 L CB -0.541 41.565 42.059 0.077 0.000 0.908 90 L HN 0.374 nan 8.230 nan 0.000 0.438 91 L N -0.063 121.372 121.223 0.354 0.000 2.265 91 L HA -0.196 4.097 4.340 -0.078 0.000 0.215 91 L C 1.968 178.963 176.870 0.208 0.000 1.117 91 L CA 1.235 56.278 54.840 0.338 0.000 0.782 91 L CB -0.235 41.954 42.059 0.217 0.000 0.914 91 L HN 0.261 nan 8.230 nan 0.000 0.441 92 K N -0.992 119.501 120.400 0.154 0.000 2.476 92 K HA 0.097 4.371 4.320 -0.078 0.000 0.196 92 K C -0.001 176.651 176.600 0.086 0.000 1.025 92 K CA -0.208 56.133 56.287 0.090 0.000 1.138 92 K CB -0.016 32.521 32.500 0.062 0.000 0.860 92 K HN 0.233 nan 8.250 nan 0.000 0.515 93 C N 1.919 121.302 119.300 0.139 0.000 2.239 93 C HA 0.238 4.651 4.460 -0.078 0.000 0.323 93 C C -1.436 173.619 174.990 0.109 0.000 1.205 93 C CA -1.615 57.473 59.018 0.117 0.000 1.584 93 C CB 0.799 28.615 27.740 0.127 0.000 2.201 93 C HN 0.262 nan 8.230 nan 0.000 0.475 94 P HA -0.053 nan 4.420 nan 0.000 0.223 94 P C 0.937 178.243 177.300 0.011 0.000 1.151 94 P CA 1.229 64.326 63.100 -0.005 0.000 0.787 94 P CB 0.160 31.856 31.700 -0.006 0.000 0.788 95 K N -1.195 119.231 120.400 0.043 0.000 2.358 95 K HA 0.140 4.413 4.320 -0.078 0.000 0.197 95 K C 0.200 176.826 176.600 0.044 0.000 1.025 95 K CA -0.445 55.876 56.287 0.057 0.000 1.104 95 K CB 0.001 32.534 32.500 0.054 0.000 0.855 95 K HN 0.009 nan 8.250 nan 0.000 0.531 96 L N 2.758 124.026 121.223 0.076 0.000 2.617 96 L HA -0.019 4.274 4.340 -0.078 0.000 0.282 96 L C 0.714 177.668 176.870 0.140 0.000 1.174 96 L CA 0.622 55.493 54.840 0.052 0.000 1.016 96 L CB -0.352 41.802 42.059 0.158 0.000 1.337 96 L HN 0.244 nan 8.230 nan 0.000 0.460 97 H N -0.059 119.111 119.070 0.167 0.000 2.563 97 H HA 0.328 4.835 4.556 -0.082 0.000 0.264 97 H C -0.009 175.429 175.328 0.184 0.000 0.957 97 H CA -0.002 56.140 56.048 0.157 0.000 1.173 97 H CB -0.055 29.783 29.762 0.127 0.000 1.420 97 H HN 0.418 nan 8.280 nan 0.000 0.551 98 T N 1.554 116.229 114.554 0.203 0.000 2.879 98 T HA 0.503 4.806 4.350 -0.078 0.000 0.290 98 T C -1.379 173.388 174.700 0.112 0.000 0.993 98 T CA -0.643 61.633 62.100 0.294 0.000 0.975 98 T CB 2.095 71.184 68.868 0.368 0.000 0.981 98 T HN 0.203 nan 8.240 nan 0.000 0.439 99 V N 4.966 124.974 119.914 0.157 0.000 2.686 99 V HA 0.685 4.758 4.120 -0.078 0.000 0.306 99 V C -1.409 174.762 176.094 0.127 0.000 1.065 99 V CA -0.846 61.470 62.300 0.026 0.000 0.894 99 V CB 1.693 33.495 31.823 -0.036 0.000 1.004 99 V HN 0.830 nan 8.190 nan 0.000 0.424 100 R N 6.001 126.523 120.500 0.037 0.000 2.393 100 R HA 0.593 4.886 4.340 -0.078 0.000 0.315 100 R C -0.502 175.868 176.300 0.118 0.000 0.952 100 R CA -0.540 55.631 56.100 0.119 0.000 0.842 100 R CB 1.930 32.219 30.300 -0.017 0.000 1.163 100 R HN 0.758 nan 8.270 nan 0.000 0.450 101 L N 1.287 122.625 121.223 0.191 0.000 3.229 101 L HA 0.214 4.507 4.340 -0.078 0.000 0.286 101 L C -0.085 176.889 176.870 0.174 0.000 1.239 101 L CA -0.031 54.949 54.840 0.233 0.000 1.035 101 L CB 1.208 43.462 42.059 0.324 0.000 1.408 101 L HN 0.517 nan 8.230 nan 0.000 0.593 102 S N 0.252 116.040 115.700 0.146 0.000 2.576 102 S HA 0.019 4.443 4.470 -0.078 0.000 0.272 102 S C 0.316 174.918 174.600 0.003 0.000 1.352 102 S CA -0.104 58.157 58.200 0.103 0.000 1.021 102 S CB 0.309 63.620 63.200 0.185 0.000 0.887 102 S HN 0.403 nan 8.310 nan 0.000 0.542 103 D N 1.201 121.584 120.400 -0.028 0.000 2.699 103 D HA -0.145 4.449 4.640 -0.078 0.000 0.239 103 D C -0.841 175.377 176.300 -0.136 0.000 1.136 103 D CA 0.697 54.658 54.000 -0.065 0.000 0.668 103 D CB -1.293 39.497 40.800 -0.017 0.000 1.060 103 D HN 0.422 nan 8.370 nan 0.000 0.429 104 N N -0.082 118.436 118.700 -0.303 0.000 2.295 104 N HA 0.460 5.153 4.740 -0.078 0.000 0.293 104 N C -0.380 174.783 175.510 -0.580 0.000 1.040 104 N CA -0.440 52.350 53.050 -0.433 0.000 0.840 104 N CB 1.810 39.888 38.487 -0.682 0.000 1.468 104 N HN 0.125 nan 8.380 nan 0.000 0.478 105 A N 2.550 125.227 122.820 -0.238 0.000 2.475 105 A HA 0.310 4.583 4.320 -0.078 0.000 0.293 105 A C -0.079 177.533 177.584 0.047 0.000 1.252 105 A CA 0.268 52.248 52.037 -0.095 0.000 0.920 105 A CB -0.616 18.382 19.000 -0.004 0.000 1.125 105 A HN 0.563 nan 8.150 nan 0.000 0.528 106 F N 2.235 122.208 119.950 0.039 0.000 2.515 106 F HA 0.454 4.931 4.527 -0.083 0.000 0.267 106 F C 1.801 177.609 175.800 0.014 0.000 0.923 106 F CA 0.163 58.177 58.000 0.023 0.000 1.107 106 F CB -1.170 37.860 39.000 0.049 0.000 1.175 106 F HN 0.864 nan 8.300 nan 0.000 0.742 107 G N 1.425 110.374 108.800 0.249 0.000 2.801 107 G HA2 -0.239 3.675 3.960 -0.078 0.000 0.244 107 G HA3 -0.239 3.675 3.960 -0.078 0.000 0.244 107 G C -2.067 172.895 174.900 0.103 0.000 1.385 107 G CA -0.243 44.939 45.100 0.136 0.000 0.894 107 G HN 0.176 nan 8.290 nan 0.000 0.562 108 P HA -0.088 nan 4.420 nan 0.000 0.216 108 P C 2.061 179.372 177.300 0.019 0.000 1.150 108 P CA 2.587 65.710 63.100 0.038 0.000 0.837 108 P CB -0.106 31.613 31.700 0.031 0.000 0.786 109 T N -2.303 112.265 114.554 0.024 0.000 3.118 109 T HA -0.059 4.245 4.350 -0.078 0.000 0.269 109 T C 1.063 175.751 174.700 -0.020 0.000 1.166 109 T CA 1.238 63.341 62.100 0.005 0.000 1.073 109 T CB -0.762 68.113 68.868 0.012 0.000 0.884 109 T HN 0.077 nan 8.240 nan 0.000 0.550 110 A N 0.241 123.042 122.820 -0.033 0.000 2.569 110 A HA 0.314 4.587 4.320 -0.078 0.000 0.284 110 A C 1.597 179.074 177.584 -0.179 0.000 0.948 110 A CA 0.203 52.164 52.037 -0.128 0.000 1.007 110 A CB 0.023 18.918 19.000 -0.174 0.000 1.232 110 A HN 0.652 nan 8.150 nan 0.000 0.530 111 Q N -0.344 119.405 119.800 -0.086 0.000 2.369 111 Q HA -0.127 4.166 4.340 -0.078 0.000 0.206 111 Q C 1.092 177.054 176.000 -0.065 0.000 0.963 111 Q CA 1.419 57.183 55.803 -0.066 0.000 0.894 111 Q CB -0.125 28.605 28.738 -0.014 0.000 0.965 111 Q HN 0.356 nan 8.270 nan 0.000 0.475 112 E N 1.942 122.103 120.200 -0.065 0.000 2.013 112 E HA -0.121 4.182 4.350 -0.078 0.000 0.202 112 E C -0.642 175.934 176.600 -0.040 0.000 1.018 112 E CA 1.692 58.066 56.400 -0.045 0.000 0.834 112 E CB -1.314 28.361 29.700 -0.042 0.000 0.770 112 E HN 0.339 nan 8.360 nan 0.000 0.459 113 P HA -0.173 nan 4.420 nan 0.000 0.216 113 P C 1.335 178.631 177.300 -0.006 0.000 1.157 113 P CA 0.960 64.035 63.100 -0.042 0.000 0.880 113 P CB 0.035 31.676 31.700 -0.098 0.000 0.791 114 L N -0.781 120.399 121.223 -0.072 0.000 1.955 114 L HA -0.185 4.108 4.340 -0.078 0.000 0.213 114 L C 2.417 179.334 176.870 0.079 0.000 1.072 114 L CA 1.789 56.625 54.840 -0.008 0.000 0.755 114 L CB -1.532 40.487 42.059 -0.067 0.000 0.888 114 L HN -0.065 nan 8.230 nan 0.000 0.432 115 I N -0.680 119.909 120.570 0.031 0.000 2.194 115 I HA -0.347 3.776 4.170 -0.078 0.000 0.246 115 I C 2.281 178.424 176.117 0.044 0.000 1.093 115 I CA 1.597 62.914 61.300 0.028 0.000 1.355 115 I CB -0.514 37.486 38.000 -0.001 0.000 1.046 115 I HN 0.393 nan 8.210 nan 0.000 0.413 116 D N 1.060 121.494 120.400 0.056 0.000 2.088 116 D HA -0.264 4.329 4.640 -0.078 0.000 0.191 116 D C 2.090 178.450 176.300 0.101 0.000 0.992 116 D CA 1.601 55.639 54.000 0.064 0.000 0.831 116 D CB -0.335 40.505 40.800 0.068 0.000 0.973 116 D HN 0.240 nan 8.370 nan 0.000 0.447 117 F N 1.198 121.151 119.950 0.005 0.000 2.025 117 F HA -0.172 4.304 4.527 -0.085 0.000 0.297 117 F C 2.281 178.108 175.800 0.045 0.000 1.132 117 F CA 1.593 59.608 58.000 0.024 0.000 1.191 117 F CB -0.553 38.448 39.000 0.001 0.000 0.963 117 F HN -0.004 nan 8.300 nan 0.000 0.481 118 L N 0.221 121.555 121.223 0.186 0.000 2.447 118 L HA -0.191 4.102 4.340 -0.078 0.000 0.225 118 L C 2.139 178.990 176.870 -0.031 0.000 1.148 118 L CA 1.271 56.152 54.840 0.069 0.000 0.808 118 L CB -0.957 41.189 42.059 0.145 0.000 0.928 118 L HN 0.391 nan 8.230 nan 0.000 0.448 119 S N -2.047 113.627 115.700 -0.043 0.000 2.511 119 S HA 0.085 4.508 4.470 -0.078 0.000 0.214 119 S C 1.451 176.007 174.600 -0.073 0.000 0.997 119 S CA -0.382 57.789 58.200 -0.048 0.000 0.908 119 S CB 0.280 63.460 63.200 -0.034 0.000 0.803 119 S HN 0.387 nan 8.310 nan 0.000 0.504 120 K N 0.152 120.484 120.400 -0.114 0.000 2.438 120 K HA 0.176 4.450 4.320 -0.078 0.000 0.206 120 K C -0.057 176.439 176.600 -0.174 0.000 1.081 120 K CA -0.197 56.019 56.287 -0.118 0.000 1.053 120 K CB 0.301 32.753 32.500 -0.080 0.000 0.908 120 K HN 0.392 nan 8.250 nan 0.000 0.556 121 H N 2.612 121.451 119.070 -0.385 0.000 2.882 121 H HA 0.049 4.558 4.556 -0.078 0.000 0.258 121 H C 0.620 175.814 175.328 -0.224 0.000 1.579 121 H CA 0.239 56.038 56.048 -0.416 0.000 1.340 121 H CB 0.424 29.658 29.762 -0.880 0.000 1.645 121 H HN 0.185 nan 8.280 nan 0.000 0.541 122 T N 1.029 115.396 114.554 -0.312 0.000 2.849 122 T HA -0.073 4.230 4.350 -0.078 0.000 0.270 122 T C -1.074 173.520 174.700 -0.177 0.000 1.066 122 T CA 0.245 62.229 62.100 -0.194 0.000 1.130 122 T CB -0.724 68.051 68.868 -0.154 0.000 0.864 122 T HN 0.408 nan 8.240 nan 0.000 0.481 123 P HA 0.176 nan 4.420 nan 0.000 0.223 123 P C 0.608 177.945 177.300 0.063 0.000 1.151 123 P CA -0.063 62.958 63.100 -0.132 0.000 0.787 123 P CB -0.207 31.369 31.700 -0.207 0.000 0.788 124 L N 0.645 121.965 121.223 0.161 0.000 2.615 124 L HA -0.110 4.183 4.340 -0.078 0.000 0.284 124 L C 1.077 177.995 176.870 0.079 0.000 1.237 124 L CA 1.446 56.412 54.840 0.209 0.000 0.905 124 L CB -0.226 41.960 42.059 0.211 0.000 1.149 124 L HN 0.020 nan 8.230 nan 0.000 0.499 125 E N 2.691 122.915 120.200 0.040 0.000 2.505 125 E HA 0.181 4.484 4.350 -0.078 0.000 0.212 125 E C -0.606 175.694 176.600 -0.500 0.000 0.825 125 E CA -0.131 56.136 56.400 -0.221 0.000 1.333 125 E CB 0.559 30.084 29.700 -0.291 0.000 1.319 125 E HN 0.581 nan 8.360 nan 0.000 0.658 126 H N 0.619 119.794 119.070 0.176 0.000 2.906 126 H HA 0.305 4.806 4.556 -0.092 0.000 0.324 126 H C -1.299 174.145 175.328 0.193 0.000 0.973 126 H CA -0.657 55.494 56.048 0.172 0.000 1.321 126 H CB 1.754 31.686 29.762 0.284 0.000 1.535 126 H HN -0.017 nan 8.280 nan 0.000 0.518 127 L N 4.081 125.385 121.223 0.135 0.000 2.296 127 L HA 0.358 4.651 4.340 -0.078 0.000 0.286 127 L C -1.478 175.360 176.870 -0.054 0.000 1.023 127 L CA -0.523 54.392 54.840 0.124 0.000 0.812 127 L CB 0.533 42.653 42.059 0.101 0.000 1.223 127 L HN 0.368 nan 8.230 nan 0.000 0.421 128 Y N 6.250 126.632 120.300 0.137 0.000 2.464 128 Y HA 0.518 5.084 4.550 0.027 0.000 0.326 128 Y C -0.366 175.625 175.900 0.151 0.000 0.969 128 Y CA -0.540 57.636 58.100 0.126 0.000 1.270 128 Y CB 1.488 40.002 38.460 0.090 0.000 1.103 128 Y HN 0.460 nan 8.280 nan 0.000 0.491 129 L N 4.418 125.775 121.223 0.223 0.000 2.732 129 L HA 0.297 4.590 4.340 -0.078 0.000 0.246 129 L C -0.809 176.184 176.870 0.205 0.000 1.407 129 L CA -0.139 54.839 54.840 0.229 0.000 0.861 129 L CB -0.272 41.921 42.059 0.223 0.000 1.161 129 L HN 0.573 nan 8.230 nan 0.000 0.510 130 H N 2.360 121.496 119.070 0.111 0.000 2.458 130 H HA 0.242 4.741 4.556 -0.096 0.000 0.330 130 H C 0.109 175.460 175.328 0.038 0.000 1.111 130 H CA -0.030 56.059 56.048 0.068 0.000 1.245 130 H CB 1.043 30.859 29.762 0.089 0.000 1.456 130 H HN 0.566 nan 8.280 nan 0.000 0.488 131 N N 4.085 122.530 118.700 -0.424 0.000 2.681 131 N HA -0.220 4.473 4.740 -0.078 0.000 0.259 131 N C -0.818 174.615 175.510 -0.129 0.000 1.066 131 N CA 0.561 53.449 53.050 -0.268 0.000 0.717 131 N CB -0.634 37.755 38.487 -0.164 0.000 0.885 131 N HN 0.728 nan 8.380 nan 0.000 0.547 132 N N -0.203 118.446 118.700 -0.084 0.000 2.159 132 N HA 0.211 4.905 4.740 -0.078 0.000 0.217 132 N C 0.858 176.369 175.510 0.003 0.000 1.223 132 N CA 0.316 53.324 53.050 -0.069 0.000 0.896 132 N CB 0.877 39.395 38.487 0.052 0.000 1.064 132 N HN 0.483 nan 8.380 nan 0.000 0.518 133 G N 1.500 110.300 108.800 -0.001 0.000 2.249 133 G HA2 -0.297 3.617 3.960 -0.078 0.000 0.273 133 G HA3 -0.297 3.617 3.960 -0.078 0.000 0.273 133 G C 0.790 175.734 174.900 0.073 0.000 1.036 133 G CA 0.386 45.501 45.100 0.025 0.000 0.824 133 G HN 0.230 nan 8.290 nan 0.000 0.504 134 L N -0.021 121.261 121.223 0.097 0.000 1.944 134 L HA 0.219 4.513 4.340 -0.078 0.000 0.218 134 L C 2.011 178.939 176.870 0.096 0.000 1.075 134 L CA 2.043 56.959 54.840 0.126 0.000 0.767 134 L CB -0.848 41.302 42.059 0.152 0.000 0.890 134 L HN 1.582 nan 8.230 nan 0.000 0.434 135 G N -2.422 106.427 108.800 0.083 0.000 2.555 135 G HA2 -0.112 3.801 3.960 -0.078 0.000 0.686 135 G HA3 -0.112 3.801 3.960 -0.078 0.000 0.686 135 G C -2.537 172.417 174.900 0.090 0.000 1.275 135 G CA -0.374 44.767 45.100 0.069 0.000 0.871 135 G HN 0.026 nan 8.290 nan 0.000 0.603 136 P HA 0.001 nan 4.420 nan 0.000 0.221 136 P C 1.676 179.030 177.300 0.091 0.000 1.150 136 P CA 1.281 64.439 63.100 0.097 0.000 0.800 136 P CB 0.205 31.948 31.700 0.072 0.000 0.787 137 Q N 0.167 120.007 119.800 0.067 0.000 1.969 137 Q HA 0.006 4.299 4.340 -0.078 0.000 0.198 137 Q C 2.416 178.448 176.000 0.053 0.000 0.978 137 Q CA 2.038 57.871 55.803 0.049 0.000 0.830 137 Q CB -1.668 27.092 28.738 0.036 0.000 0.896 137 Q HN 0.120 nan 8.270 nan 0.000 0.431 138 A N 0.304 123.162 122.820 0.063 0.000 1.972 138 A HA -0.059 4.214 4.320 -0.078 0.000 0.219 138 A C 2.225 179.868 177.584 0.099 0.000 1.169 138 A CA 1.625 53.702 52.037 0.066 0.000 0.635 138 A CB -1.209 17.837 19.000 0.075 0.000 0.810 138 A HN 0.454 nan 8.150 nan 0.000 0.446 139 G N -0.512 108.379 108.800 0.152 0.000 2.422 139 G HA2 0.020 3.933 3.960 -0.078 0.000 0.218 139 G HA3 0.020 3.933 3.960 -0.078 0.000 0.218 139 G C 1.682 176.710 174.900 0.214 0.000 1.146 139 G CA 1.273 46.541 45.100 0.280 0.000 0.769 139 G HN 0.760 nan 8.290 nan 0.000 0.547 140 A N 0.620 123.499 122.820 0.099 0.000 1.929 140 A HA 0.089 4.363 4.320 -0.078 0.000 0.216 140 A C 2.285 179.790 177.584 -0.131 0.000 1.176 140 A CA 1.740 53.751 52.037 -0.042 0.000 0.628 140 A CB -0.260 18.738 19.000 -0.003 0.000 0.816 140 A HN 0.356 nan 8.150 nan 0.000 0.444 141 K N -0.330 120.034 120.400 -0.060 0.000 2.097 141 K HA -0.033 4.240 4.320 -0.078 0.000 0.205 141 K C 1.735 178.272 176.600 -0.105 0.000 1.050 141 K CA 1.145 57.389 56.287 -0.072 0.000 0.938 141 K CB -0.232 32.251 32.500 -0.028 0.000 0.718 141 K HN 0.388 nan 8.250 nan 0.000 0.442 142 I N 1.156 121.679 120.570 -0.079 0.000 2.226 142 I HA -0.213 3.910 4.170 -0.078 0.000 0.245 142 I C 2.489 178.424 176.117 -0.303 0.000 1.100 142 I CA 1.167 62.420 61.300 -0.079 0.000 1.374 142 I CB -1.242 36.807 38.000 0.083 0.000 1.057 142 I HN 0.094 nan 8.210 nan 0.000 0.413 143 A N 1.124 123.575 122.820 -0.615 0.000 1.940 143 A HA -0.209 4.064 4.320 -0.078 0.000 0.219 143 A C 2.447 179.692 177.584 -0.565 0.000 1.176 143 A CA 1.428 52.809 52.037 -1.093 0.000 0.631 143 A CB -0.536 17.478 19.000 -1.644 0.000 0.814 143 A HN 0.374 nan 8.150 nan 0.000 0.446 144 R N -0.616 119.671 120.500 -0.355 0.000 2.090 144 R HA 0.026 4.319 4.340 -0.078 0.000 0.228 144 R C 2.484 178.688 176.300 -0.159 0.000 1.110 144 R CA 1.022 56.991 56.100 -0.218 0.000 0.973 144 R CB -0.485 29.724 30.300 -0.152 0.000 0.869 144 R HN 0.486 nan 8.270 nan 0.000 0.440 145 A N 1.417 124.152 122.820 -0.142 0.000 1.940 145 A HA -0.156 4.117 4.320 -0.078 0.000 0.219 145 A C 2.014 179.553 177.584 -0.076 0.000 1.176 145 A CA 1.182 53.168 52.037 -0.086 0.000 0.631 145 A CB -0.349 18.618 19.000 -0.054 0.000 0.814 145 A HN 0.104 nan 8.150 nan 0.000 0.446 146 L N -0.227 120.927 121.223 -0.115 0.000 2.201 146 L HA -0.128 4.165 4.340 -0.078 0.000 0.212 146 L C 2.536 179.434 176.870 0.048 0.000 1.105 146 L CA 1.720 56.527 54.840 -0.055 0.000 0.775 146 L CB -1.045 40.916 42.059 -0.163 0.000 0.913 146 L HN 0.502 nan 8.230 nan 0.000 0.440 147 Q N -1.188 118.582 119.800 -0.050 0.000 2.079 147 Q HA -0.177 4.116 4.340 -0.078 0.000 0.200 147 Q C 2.012 177.979 176.000 -0.055 0.000 0.974 147 Q CA 1.041 56.814 55.803 -0.050 0.000 0.840 147 Q CB 0.006 28.683 28.738 -0.100 0.000 0.898 147 Q HN 0.404 nan 8.270 nan 0.000 0.430 148 E N 0.815 120.982 120.200 -0.055 0.000 2.038 148 E HA -0.201 4.102 4.350 -0.078 0.000 0.195 148 E C 2.038 178.611 176.600 -0.044 0.000 1.000 148 E CA 0.793 57.161 56.400 -0.053 0.000 0.803 148 E CB -0.335 29.334 29.700 -0.050 0.000 0.750 148 E HN 0.192 nan 8.360 nan 0.000 0.448 149 L N 1.099 122.312 121.223 -0.016 0.000 2.064 149 L HA -0.240 4.053 4.340 -0.078 0.000 0.216 149 L C 2.208 179.071 176.870 -0.011 0.000 1.077 149 L CA 2.366 57.209 54.840 0.005 0.000 0.766 149 L CB -0.936 41.162 42.059 0.065 0.000 0.890 149 L HN 0.088 nan 8.230 nan 0.000 0.435 150 A N -1.529 121.255 122.820 -0.060 0.000 1.902 150 A HA -0.151 4.122 4.320 -0.078 0.000 0.217 150 A C 2.260 179.758 177.584 -0.144 0.000 1.181 150 A CA 2.026 53.928 52.037 -0.224 0.000 0.623 150 A CB -1.024 17.695 19.000 -0.470 0.000 0.818 150 A HN 0.330 nan 8.150 nan 0.000 0.443 151 V N 0.923 120.772 119.914 -0.108 0.000 2.307 151 V HA -0.224 3.849 4.120 -0.078 0.000 0.245 151 V C 2.148 178.200 176.094 -0.071 0.000 1.045 151 V CA 2.022 64.271 62.300 -0.085 0.000 1.024 151 V CB -0.916 30.864 31.823 -0.072 0.000 0.651 151 V HN 0.547 nan 8.190 nan 0.000 0.449 152 N N 0.056 118.717 118.700 -0.065 0.000 2.309 152 N HA -0.109 4.584 4.740 -0.078 0.000 0.182 152 N C 1.795 177.267 175.510 -0.064 0.000 1.018 152 N CA 1.004 54.017 53.050 -0.061 0.000 0.876 152 N CB -0.161 38.288 38.487 -0.063 0.000 0.972 152 N HN 0.520 nan 8.380 nan 0.000 0.434 153 K N 1.012 121.374 120.400 -0.063 0.000 2.031 153 K HA -0.036 4.237 4.320 -0.078 0.000 0.205 153 K C 1.936 178.501 176.600 -0.058 0.000 1.049 153 K CA 0.790 57.042 56.287 -0.059 0.000 0.939 153 K CB 0.011 32.483 32.500 -0.047 0.000 0.717 153 K HN 0.049 nan 8.250 nan 0.000 0.438 154 K N 0.741 121.102 120.400 -0.065 0.000 2.152 154 K HA -0.109 4.164 4.320 -0.078 0.000 0.206 154 K C 1.671 178.243 176.600 -0.048 0.000 1.048 154 K CA 1.281 57.533 56.287 -0.058 0.000 0.933 154 K CB -0.022 32.438 32.500 -0.066 0.000 0.721 154 K HN 0.113 nan 8.250 nan 0.000 0.447 155 A N 0.615 123.405 122.820 -0.049 0.000 2.235 155 A HA -0.004 4.269 4.320 -0.078 0.000 0.208 155 A C 0.829 178.389 177.584 -0.041 0.000 1.172 155 A CA 0.697 52.708 52.037 -0.043 0.000 0.786 155 A CB 0.057 19.031 19.000 -0.043 0.000 0.804 155 A HN 0.289 nan 8.150 nan 0.000 0.479 156 K N -0.542 119.832 120.400 -0.044 0.000 2.619 156 K HA 0.142 4.415 4.320 -0.078 0.000 0.201 156 K C -0.607 175.971 176.600 -0.037 0.000 1.090 156 K CA -0.306 55.956 56.287 -0.042 0.000 1.063 156 K CB 0.291 32.760 32.500 -0.052 0.000 0.810 156 K HN 0.312 nan 8.250 nan 0.000 0.506 157 N N 1.556 120.235 118.700 -0.034 0.000 2.699 157 N HA -0.242 4.451 4.740 -0.078 0.000 0.256 157 N C -0.669 174.824 175.510 -0.028 0.000 0.993 157 N CA 0.892 53.925 53.050 -0.028 0.000 0.759 157 N CB -0.879 37.595 38.487 -0.022 0.000 0.906 157 N HN 0.460 nan 8.380 nan 0.000 0.541 158 A N -0.131 122.669 122.820 -0.034 0.000 2.264 158 A HA 0.715 4.988 4.320 -0.078 0.000 0.304 158 A C -1.867 175.703 177.584 -0.023 0.000 1.100 158 A CA -1.223 50.794 52.037 -0.033 0.000 0.839 158 A CB 0.469 19.440 19.000 -0.047 0.000 1.121 158 A HN 0.115 nan 8.150 nan 0.000 0.496 159 P HA 0.322 nan 4.420 nan 0.000 0.271 159 P C -2.484 174.806 177.300 -0.016 0.000 1.218 159 P CA -0.740 62.350 63.100 -0.015 0.000 0.780 159 P CB -0.148 31.545 31.700 -0.011 0.000 0.901 160 P HA 0.081 nan 4.420 nan 0.000 0.271 160 P C -0.692 176.601 177.300 -0.011 0.000 1.233 160 P CA -0.306 62.792 63.100 -0.004 0.000 0.789 160 P CB 0.333 32.016 31.700 -0.029 0.000 0.951 161 L N 2.273 123.536 121.223 0.067 0.000 2.349 161 L HA 0.219 4.513 4.340 -0.078 0.000 0.275 161 L C 1.126 177.950 176.870 -0.077 0.000 1.115 161 L CA 0.517 55.353 54.840 -0.007 0.000 0.820 161 L CB 0.351 42.409 42.059 -0.003 0.000 1.135 161 L HN 0.241 nan 8.230 nan 0.000 0.445 162 R N 1.646 122.042 120.500 -0.174 0.000 2.225 162 R HA 0.357 4.650 4.340 -0.078 0.000 0.194 162 R C -0.247 176.059 176.300 0.011 0.000 0.949 162 R CA 0.134 56.151 56.100 -0.138 0.000 1.088 162 R CB 0.116 30.334 30.300 -0.137 0.000 1.106 162 R HN 0.645 nan 8.270 nan 0.000 0.566 163 S N 0.701 116.418 115.700 0.029 0.000 2.538 163 S HA 0.599 5.023 4.470 -0.078 0.000 0.288 163 S C -0.487 174.110 174.600 -0.005 0.000 1.108 163 S CA -0.529 57.725 58.200 0.092 0.000 0.971 163 S CB 2.295 65.661 63.200 0.277 0.000 1.041 163 S HN 0.038 nan 8.310 nan 0.000 0.483 164 I N 3.682 124.241 120.570 -0.018 0.000 2.476 164 I HA 0.345 4.468 4.170 -0.078 0.000 0.281 164 I C -1.242 174.828 176.117 -0.078 0.000 1.040 164 I CA -0.498 60.795 61.300 -0.011 0.000 1.094 164 I CB 1.303 39.386 38.000 0.138 0.000 1.219 164 I HN 0.427 nan 8.210 nan 0.000 0.450 165 I N 5.918 126.370 120.570 -0.197 0.000 2.347 165 I HA 0.192 4.315 4.170 -0.078 0.000 0.283 165 I C -0.112 176.011 176.117 0.011 0.000 1.058 165 I CA -0.532 60.669 61.300 -0.165 0.000 1.202 165 I CB 0.942 38.707 38.000 -0.392 0.000 1.386 165 I HN 0.579 nan 8.210 nan 0.000 0.475 166 C N 5.775 125.095 119.300 0.033 0.000 3.445 166 C HA 0.800 5.213 4.460 -0.078 0.000 0.213 166 C C 0.476 175.456 174.990 -0.016 0.000 1.319 166 C CA -0.153 58.879 59.018 0.023 0.000 1.402 166 C CB -0.539 27.151 27.740 -0.084 0.000 1.819 166 C HN 0.907 nan 8.230 nan 0.000 0.491 167 G N 1.307 110.158 108.800 0.085 0.000 2.600 167 G HA2 0.661 4.575 3.960 -0.078 0.000 0.303 167 G HA3 0.661 4.575 3.960 -0.078 0.000 0.303 167 G C -0.229 174.463 174.900 -0.347 0.000 1.253 167 G CA -0.698 44.366 45.100 -0.060 0.000 0.974 167 G HN 0.707 nan 8.290 nan 0.000 0.483 168 R N -0.630 119.742 120.500 -0.213 0.000 3.423 168 R HA -0.136 4.158 4.340 -0.078 0.000 0.271 168 R C 0.016 176.220 176.300 -0.160 0.000 1.093 168 R CA 0.672 56.649 56.100 -0.205 0.000 0.730 168 R CB -1.313 28.796 30.300 -0.318 0.000 1.190 168 R HN 0.461 nan 8.270 nan 0.000 0.437 169 N N 0.689 119.327 118.700 -0.104 0.000 2.170 169 N HA 0.088 4.782 4.740 -0.078 0.000 0.222 169 N C -0.308 175.195 175.510 -0.012 0.000 1.218 169 N CA -0.245 52.778 53.050 -0.045 0.000 0.889 169 N CB 0.512 38.989 38.487 -0.017 0.000 1.083 169 N HN 0.210 nan 8.380 nan 0.000 0.520 170 R N 1.074 121.561 120.500 -0.021 0.000 3.322 170 R HA -0.163 4.130 4.340 -0.078 0.000 0.253 170 R C 0.789 177.100 176.300 0.019 0.000 0.987 170 R CA 0.149 56.249 56.100 0.000 0.000 0.666 170 R CB -2.151 28.155 30.300 0.010 0.000 1.072 170 R HN 0.315 nan 8.270 nan 0.000 0.447 171 L N 0.100 121.324 121.223 0.002 0.000 2.191 171 L HA -0.123 4.170 4.340 -0.078 0.000 0.212 171 L C 1.086 177.988 176.870 0.054 0.000 1.103 171 L CA 1.337 56.197 54.840 0.033 0.000 0.769 171 L CB -0.371 41.639 42.059 -0.082 0.000 0.908 171 L HN 0.424 nan 8.230 nan 0.000 0.438 172 E N -0.853 119.364 120.200 0.027 0.000 8.480 172 E HA -0.339 3.964 4.350 -0.078 0.000 0.161 172 E C 0.456 177.086 176.600 0.050 0.000 1.461 172 E CA 0.886 57.307 56.400 0.035 0.000 2.546 172 E CB -0.551 29.172 29.700 0.038 0.000 1.386 172 E HN 0.371 nan 8.360 nan 0.000 0.425 173 N N -0.004 118.722 118.700 0.043 0.000 2.244 173 N HA -0.129 4.564 4.740 -0.078 0.000 0.183 173 N C 1.828 177.373 175.510 0.059 0.000 1.016 173 N CA 0.648 53.726 53.050 0.046 0.000 0.866 173 N CB -0.303 38.200 38.487 0.027 0.000 0.980 173 N HN 0.534 nan 8.380 nan 0.000 0.430 174 G N 0.699 109.533 108.800 0.057 0.000 2.507 174 G HA2 -0.280 3.633 3.960 -0.078 0.000 0.221 174 G HA3 -0.280 3.633 3.960 -0.078 0.000 0.221 174 G C 1.373 176.326 174.900 0.090 0.000 1.119 174 G CA 1.361 46.496 45.100 0.059 0.000 0.751 174 G HN 0.451 nan 8.290 nan 0.000 0.574 175 S N -0.713 115.080 115.700 0.155 0.000 2.568 175 S HA 0.309 4.732 4.470 -0.078 0.000 0.232 175 S C 1.828 176.644 174.600 0.360 0.000 0.975 175 S CA -0.229 58.116 58.200 0.242 0.000 0.949 175 S CB 0.215 63.631 63.200 0.360 0.000 0.829 175 S HN 0.076 nan 8.310 nan 0.000 0.479 176 M N 1.754 121.515 119.600 0.269 0.000 2.394 176 M HA 0.185 4.618 4.480 -0.078 0.000 0.264 176 M C 1.737 178.254 176.300 0.360 0.000 1.073 176 M CA 0.992 56.492 55.300 0.333 0.000 1.111 176 M CB -1.054 31.701 32.600 0.259 0.000 1.401 176 M HN 0.368 nan 8.290 nan 0.000 0.448 177 K N 0.007 120.528 120.400 0.202 0.000 2.097 177 K HA -0.167 4.106 4.320 -0.078 0.000 0.205 177 K C 1.984 178.688 176.600 0.173 0.000 1.050 177 K CA 1.114 57.519 56.287 0.197 0.000 0.938 177 K CB 0.036 32.550 32.500 0.022 0.000 0.718 177 K HN 0.116 nan 8.250 nan 0.000 0.442 178 E N -0.192 120.054 120.200 0.076 0.000 2.112 178 E HA -0.120 4.184 4.350 -0.078 0.000 0.190 178 E C 1.472 177.979 176.600 -0.154 0.000 0.979 178 E CA 1.073 57.433 56.400 -0.068 0.000 0.814 178 E CB -0.055 29.551 29.700 -0.155 0.000 0.762 178 E HN 0.275 nan 8.360 nan 0.000 0.460 179 W N 0.514 121.800 121.300 -0.023 0.000 2.388 179 W HA -0.032 4.604 4.660 -0.040 0.000 0.294 179 W C 2.316 178.751 176.519 -0.140 0.000 1.212 179 W CA 1.274 58.527 57.345 -0.153 0.000 1.271 179 W CB -0.381 29.027 29.460 -0.086 0.000 1.126 179 W HN 0.122 nan 8.180 nan 0.000 0.535 180 A N 0.502 123.492 122.820 0.283 0.000 1.908 180 A HA -0.252 4.021 4.320 -0.078 0.000 0.218 180 A C 1.863 179.544 177.584 0.162 0.000 1.181 180 A CA 2.006 54.210 52.037 0.278 0.000 0.627 180 A CB -0.670 18.420 19.000 0.149 0.000 0.818 180 A HN 0.315 nan 8.150 nan 0.000 0.445 181 K N -1.038 119.399 120.400 0.063 0.000 2.148 181 K HA -0.069 4.204 4.320 -0.078 0.000 0.204 181 K C 2.022 178.593 176.600 -0.048 0.000 1.050 181 K CA 1.551 57.834 56.287 -0.007 0.000 0.942 181 K CB -0.277 32.203 32.500 -0.033 0.000 0.724 181 K HN 0.480 nan 8.250 nan 0.000 0.446 182 T N 0.780 115.248 114.554 -0.142 0.000 2.777 182 T HA -0.076 4.227 4.350 -0.078 0.000 0.266 182 T C 1.460 176.169 174.700 0.015 0.000 1.040 182 T CA 1.160 63.157 62.100 -0.172 0.000 1.141 182 T CB -0.266 68.322 68.868 -0.466 0.000 0.868 182 T HN 0.165 nan 8.240 nan 0.000 0.444 183 F N 1.332 121.402 119.950 0.199 0.000 2.365 183 F HA -0.044 4.418 4.527 -0.109 0.000 0.300 183 F C 2.689 178.584 175.800 0.159 0.000 1.090 183 F CA 0.490 58.617 58.000 0.211 0.000 1.408 183 F CB -0.274 38.863 39.000 0.228 0.000 1.060 183 F HN 0.176 nan 8.300 nan 0.000 0.534 184 Q N -0.616 119.304 119.800 0.200 0.000 2.245 184 Q HA -0.090 4.203 4.340 -0.078 0.000 0.201 184 Q C 2.137 178.124 176.000 -0.022 0.000 0.955 184 Q CA 1.143 56.944 55.803 -0.003 0.000 0.870 184 Q CB 0.022 28.666 28.738 -0.156 0.000 0.945 184 Q HN 0.223 nan 8.270 nan 0.000 0.461 185 S N -0.503 115.202 115.700 0.008 0.000 2.470 185 S HA -0.014 4.409 4.470 -0.078 0.000 0.225 185 S C -0.218 174.221 174.600 -0.268 0.000 1.006 185 S CA 0.481 58.601 58.200 -0.134 0.000 0.934 185 S CB 0.111 63.211 63.200 -0.167 0.000 0.778 185 S HN 0.365 nan 8.310 nan 0.000 0.517 186 H N 0.539 119.647 119.070 0.063 0.000 2.541 186 H HA 0.374 4.891 4.556 -0.065 0.000 0.246 186 H C 0.240 175.641 175.328 0.120 0.000 1.341 186 H CA -0.354 55.740 56.048 0.077 0.000 1.469 186 H CB 0.321 30.138 29.762 0.091 0.000 1.472 186 H HN 0.038 nan 8.280 nan 0.000 0.503 187 R N 1.533 122.129 120.500 0.160 0.000 2.363 187 R HA 0.168 4.461 4.340 -0.078 0.000 0.236 187 R C 0.115 176.490 176.300 0.124 0.000 0.966 187 R CA 0.276 56.475 56.100 0.165 0.000 1.100 187 R CB 0.371 30.756 30.300 0.143 0.000 1.125 187 R HN 0.459 nan 8.270 nan 0.000 0.514 188 L N 0.867 122.143 121.223 0.089 0.000 3.168 188 L HA 0.280 4.573 4.340 -0.078 0.000 0.277 188 L C -0.009 176.808 176.870 -0.089 0.000 1.245 188 L CA -0.244 54.600 54.840 0.007 0.000 1.035 188 L CB 0.402 42.444 42.059 -0.028 0.000 1.399 188 L HN 0.113 nan 8.230 nan 0.000 0.580 189 L N -0.201 121.032 121.223 0.017 0.000 2.456 189 L HA 0.017 4.310 4.340 -0.078 0.000 0.272 189 L C 1.221 178.111 176.870 0.034 0.000 1.189 189 L CA 0.394 55.234 54.840 0.001 0.000 0.846 189 L CB 0.962 43.075 42.059 0.090 0.000 1.111 189 L HN 0.280 nan 8.230 nan 0.000 0.475 190 H N -0.192 118.897 119.070 0.031 0.000 2.481 190 H HA 0.155 4.660 4.556 -0.086 0.000 0.291 190 H C -0.136 175.175 175.328 -0.029 0.000 1.009 190 H CA -0.032 56.023 56.048 0.011 0.000 1.282 190 H CB 0.950 30.741 29.762 0.047 0.000 1.457 190 H HN 0.498 nan 8.280 nan 0.000 0.525 191 T N 1.676 116.301 114.554 0.118 0.000 2.841 191 T HA 0.423 4.726 4.350 -0.078 0.000 0.285 191 T C -1.463 173.225 174.700 -0.020 0.000 0.991 191 T CA -0.537 61.576 62.100 0.021 0.000 0.966 191 T CB 2.386 71.277 68.868 0.039 0.000 0.962 191 T HN 0.045 nan 8.240 nan 0.000 0.438 192 V N 4.008 123.873 119.914 -0.082 0.000 2.668 192 V HA 0.710 4.783 4.120 -0.078 0.000 0.304 192 V C -1.853 174.184 176.094 -0.095 0.000 1.071 192 V CA -0.705 61.549 62.300 -0.077 0.000 0.894 192 V CB 1.706 33.448 31.823 -0.134 0.000 1.008 192 V HN 0.819 nan 8.190 nan 0.000 0.425 193 K N 7.007 127.371 120.400 -0.060 0.000 2.579 193 K HA 0.597 4.870 4.320 -0.078 0.000 0.250 193 K C -0.776 175.812 176.600 -0.020 0.000 0.952 193 K CA -0.443 55.817 56.287 -0.044 0.000 0.857 193 K CB 2.018 34.492 32.500 -0.044 0.000 1.123 193 K HN 0.764 nan 8.250 nan 0.000 0.433 194 M N 3.192 122.778 119.600 -0.024 0.000 3.074 194 M HA 0.168 4.601 4.480 -0.078 0.000 0.252 194 M C -0.525 175.770 176.300 -0.007 0.000 1.181 194 M CA -0.576 54.695 55.300 -0.049 0.000 0.771 194 M CB 1.172 33.712 32.600 -0.099 0.000 1.375 194 M HN 0.196 nan 8.290 nan 0.000 0.512 195 V N 2.061 121.997 119.914 0.037 0.000 2.740 195 V HA -0.003 4.070 4.120 -0.078 0.000 0.303 195 V C 1.182 177.297 176.094 0.035 0.000 1.054 195 V CA 0.347 62.681 62.300 0.057 0.000 1.106 195 V CB 1.011 32.895 31.823 0.100 0.000 0.957 195 V HN 0.713 nan 8.190 nan 0.000 0.486 196 Q N 3.681 123.500 119.800 0.032 0.000 2.437 196 Q HA -0.214 4.079 4.340 -0.078 0.000 0.354 196 Q C 0.186 176.179 176.000 -0.011 0.000 1.402 196 Q CA 0.542 56.353 55.803 0.012 0.000 1.020 196 Q CB -0.917 27.824 28.738 0.005 0.000 1.220 196 Q HN 0.859 nan 8.270 nan 0.000 0.368 197 N N -0.690 118.005 118.700 -0.007 0.000 2.234 197 N HA 0.166 4.860 4.740 -0.078 0.000 0.227 197 N C 0.956 176.464 175.510 -0.003 0.000 1.151 197 N CA 0.789 53.825 53.050 -0.024 0.000 0.865 197 N CB 0.779 39.232 38.487 -0.057 0.000 1.066 197 N HN 0.582 nan 8.380 nan 0.000 0.515 198 G N 1.328 110.135 108.800 0.012 0.000 2.180 198 G HA2 -0.298 3.615 3.960 -0.078 0.000 0.263 198 G HA3 -0.298 3.615 3.960 -0.078 0.000 0.263 198 G C 0.259 175.174 174.900 0.026 0.000 0.989 198 G CA 0.082 45.194 45.100 0.020 0.000 0.692 198 G HN 0.391 nan 8.290 nan 0.000 0.526 199 I N 0.694 121.279 120.570 0.025 0.000 2.618 199 I HA 0.240 4.363 4.170 -0.078 0.000 0.284 199 I C 1.297 177.430 176.117 0.027 0.000 1.146 199 I CA -0.003 61.310 61.300 0.022 0.000 1.425 199 I CB 0.363 38.369 38.000 0.009 0.000 1.383 199 I HN 0.122 nan 8.210 nan 0.000 0.562 200 R N 6.089 126.600 120.500 0.018 0.000 2.810 200 R HA 0.356 4.649 4.340 -0.078 0.000 0.245 200 R C -1.718 174.576 176.300 -0.010 0.000 1.168 200 R CA -1.652 54.461 56.100 0.022 0.000 1.096 200 R CB 0.055 30.371 30.300 0.028 0.000 1.259 200 R HN 0.235 nan 8.270 nan 0.000 0.518 201 P HA -0.244 nan 4.420 nan 0.000 0.216 201 P C 0.492 177.770 177.300 -0.035 0.000 1.167 201 P CA 1.628 64.715 63.100 -0.022 0.000 0.914 201 P CB 0.215 31.930 31.700 0.025 0.000 0.793 202 E N -0.981 119.215 120.200 -0.007 0.000 2.110 202 E HA -0.107 4.197 4.350 -0.078 0.000 0.193 202 E C 2.247 178.859 176.600 0.020 0.000 0.988 202 E CA 1.534 57.936 56.400 0.004 0.000 0.804 202 E CB -1.386 28.316 29.700 0.003 0.000 0.745 202 E HN 0.264 nan 8.360 nan 0.000 0.458 203 G N 0.732 109.538 108.800 0.010 0.000 2.453 203 G HA2 -0.258 3.655 3.960 -0.078 0.000 0.215 203 G HA3 -0.258 3.655 3.960 -0.078 0.000 0.215 203 G C 1.531 176.441 174.900 0.016 0.000 1.201 203 G CA 0.799 45.920 45.100 0.035 0.000 0.784 203 G HN 0.143 nan 8.290 nan 0.000 0.545 204 I N 1.057 121.564 120.570 -0.105 0.000 2.208 204 I HA -0.134 3.989 4.170 -0.078 0.000 0.245 204 I C 2.580 178.601 176.117 -0.161 0.000 1.097 204 I CA 1.574 62.723 61.300 -0.251 0.000 1.363 204 I CB -0.373 37.204 38.000 -0.706 0.000 1.051 204 I HN 0.431 nan 8.210 nan 0.000 0.413 205 E N -0.396 119.743 120.200 -0.101 0.000 2.058 205 E HA -0.308 3.995 4.350 -0.078 0.000 0.194 205 E C 2.379 179.003 176.600 0.040 0.000 0.997 205 E CA 1.525 57.904 56.400 -0.036 0.000 0.801 205 E CB -0.273 29.421 29.700 -0.010 0.000 0.746 205 E HN 0.628 nan 8.360 nan 0.000 0.450 206 H N 0.150 119.220 119.070 0.000 0.000 2.276 206 H HA -0.138 4.371 4.556 -0.079 0.000 0.301 206 H C 2.472 177.857 175.328 0.095 0.000 1.073 206 H CA 1.540 57.617 56.048 0.049 0.000 1.311 206 H CB -0.106 29.692 29.762 0.060 0.000 1.379 206 H HN 0.268 nan 8.280 nan 0.000 0.494 207 L N 1.006 122.309 121.223 0.133 0.000 2.034 207 L HA -0.240 4.053 4.340 -0.078 0.000 0.217 207 L C 2.252 179.187 176.870 0.108 0.000 1.077 207 L CA 1.396 56.330 54.840 0.157 0.000 0.769 207 L CB -0.841 41.315 42.059 0.162 0.000 0.890 207 L HN 0.215 nan 8.230 nan 0.000 0.435 208 L N -0.879 120.376 121.223 0.053 0.000 1.973 208 L HA -0.161 4.132 4.340 -0.078 0.000 0.208 208 L C 2.511 179.389 176.870 0.013 0.000 1.073 208 L CA 1.851 56.734 54.840 0.072 0.000 0.746 208 L CB -1.462 40.628 42.059 0.052 0.000 0.891 208 L HN 0.315 nan 8.230 nan 0.000 0.433 209 L N -1.050 120.146 121.223 -0.045 0.000 2.275 209 L HA -0.149 4.144 4.340 -0.078 0.000 0.215 209 L C 1.952 178.775 176.870 -0.079 0.000 1.119 209 L CA 0.698 55.483 54.840 -0.091 0.000 0.790 209 L CB -0.217 41.798 42.059 -0.074 0.000 0.919 209 L HN 0.270 nan 8.230 nan 0.000 0.443 210 E N -0.787 119.368 120.200 -0.076 0.000 2.490 210 E HA 0.105 4.409 4.350 -0.078 0.000 0.209 210 E C 1.236 177.965 176.600 0.215 0.000 0.971 210 E CA 0.493 56.889 56.400 -0.005 0.000 0.988 210 E CB 0.714 30.136 29.700 -0.463 0.000 1.029 210 E HN 0.279 nan 8.360 nan 0.000 0.496 211 G N -0.314 108.619 108.800 0.221 0.000 2.487 211 G HA2 0.043 3.956 3.960 -0.078 0.000 0.212 211 G HA3 0.043 3.956 3.960 -0.078 0.000 0.212 211 G C 0.769 175.886 174.900 0.361 0.000 1.988 211 G CA -0.156 45.194 45.100 0.417 0.000 0.724 211 G HN 0.069 nan 8.290 nan 0.000 0.755 212 L N 2.123 123.436 121.223 0.151 0.000 2.197 212 L HA -0.107 4.186 4.340 -0.078 0.000 0.215 212 L C 3.212 180.312 176.870 0.384 0.000 1.095 212 L CA 1.793 56.689 54.840 0.094 0.000 0.764 212 L CB -1.525 40.553 42.059 0.031 0.000 0.897 212 L HN 0.391 nan 8.230 nan 0.000 0.436 213 A N -1.962 120.976 122.820 0.197 0.000 2.131 213 A HA -0.210 4.064 4.320 -0.078 0.000 0.220 213 A C 1.928 179.418 177.584 -0.156 0.000 1.158 213 A CA 1.165 53.148 52.037 -0.090 0.000 0.665 213 A CB -0.724 18.085 19.000 -0.320 0.000 0.795 213 A HN 0.488 nan 8.150 nan 0.000 0.460 214 Y N -1.914 118.468 120.300 0.137 0.000 2.500 214 Y HA 0.068 4.569 4.550 -0.082 0.000 0.270 214 Y C 1.016 177.008 175.900 0.153 0.000 1.134 214 Y CA -0.255 57.915 58.100 0.116 0.000 1.293 214 Y CB 0.087 38.612 38.460 0.109 0.000 1.063 214 Y HN 0.226 nan 8.280 nan 0.000 0.534 215 C N 2.053 121.553 119.300 0.333 0.000 2.400 215 C HA 0.060 4.473 4.460 -0.078 0.000 0.457 215 C C 1.533 176.708 174.990 0.308 0.000 1.020 215 C CA -0.429 58.751 59.018 0.270 0.000 1.258 215 C CB -1.688 26.157 27.740 0.174 0.000 1.532 215 C HN 0.544 nan 8.230 nan 0.000 0.537 216 Q N 0.463 120.412 119.800 0.248 0.000 2.439 216 Q HA -0.131 4.163 4.340 -0.078 0.000 0.211 216 Q C 1.600 177.733 176.000 0.221 0.000 0.978 216 Q CA 1.056 56.996 55.803 0.229 0.000 0.897 216 Q CB 0.179 29.002 28.738 0.141 0.000 0.956 216 Q HN 0.728 nan 8.270 nan 0.000 0.483 217 E N 0.084 120.407 120.200 0.204 0.000 2.481 217 E HA 0.033 4.336 4.350 -0.078 0.000 0.198 217 E C -0.201 176.528 176.600 0.215 0.000 1.027 217 E CA -0.242 56.286 56.400 0.213 0.000 0.900 217 E CB 0.317 30.163 29.700 0.244 0.000 0.993 217 E HN 0.173 nan 8.360 nan 0.000 0.482 218 L N 1.809 123.107 121.223 0.125 0.000 2.578 218 L HA -0.124 4.169 4.340 -0.078 0.000 0.279 218 L C 1.041 177.881 176.870 -0.050 0.000 1.227 218 L CA 1.111 55.927 54.840 -0.041 0.000 0.900 218 L CB 0.428 42.257 42.059 -0.383 0.000 1.144 218 L HN -0.137 nan 8.230 nan 0.000 0.496 219 K N 2.551 122.917 120.400 -0.057 0.000 2.344 219 K HA 0.285 4.559 4.320 -0.078 0.000 0.200 219 K C -0.618 175.930 176.600 -0.086 0.000 1.132 219 K CA 0.106 56.352 56.287 -0.068 0.000 0.935 219 K CB 0.700 33.142 32.500 -0.096 0.000 1.089 219 K HN 0.399 nan 8.250 nan 0.000 0.496 220 V N 2.418 122.271 119.914 -0.102 0.000 2.540 220 V HA 0.401 4.474 4.120 -0.078 0.000 0.302 220 V C -1.405 174.586 176.094 -0.171 0.000 1.035 220 V CA -0.923 61.313 62.300 -0.106 0.000 0.873 220 V CB 1.801 33.585 31.823 -0.065 0.000 0.992 220 V HN 0.065 nan 8.190 nan 0.000 0.428 221 L N 4.089 125.203 121.223 -0.182 0.000 2.482 221 L HA 0.738 5.031 4.340 -0.078 0.000 0.269 221 L C -1.436 175.361 176.870 -0.120 0.000 0.967 221 L CA 0.049 54.753 54.840 -0.226 0.000 0.851 221 L CB 1.881 43.691 42.059 -0.415 0.000 1.242 221 L HN 0.662 nan 8.230 nan 0.000 0.404 222 D N 4.919 125.268 120.400 -0.085 0.000 2.505 222 D HA 0.390 4.983 4.640 -0.078 0.000 0.250 222 D C -0.341 175.960 176.300 0.001 0.000 1.164 222 D CA -0.090 53.889 54.000 -0.035 0.000 0.870 222 D CB 1.471 42.250 40.800 -0.034 0.000 1.160 222 D HN 0.675 nan 8.370 nan 0.000 0.549 223 L N 3.160 124.411 121.223 0.047 0.000 3.110 223 L HA 0.231 4.525 4.340 -0.078 0.000 0.266 223 L C 1.028 177.966 176.870 0.112 0.000 1.257 223 L CA -0.349 54.562 54.840 0.119 0.000 1.038 223 L CB 0.266 42.494 42.059 0.281 0.000 1.395 223 L HN 0.352 nan 8.230 nan 0.000 0.566 224 Q N 1.445 121.274 119.800 0.048 0.000 2.310 224 Q HA -0.183 4.110 4.340 -0.078 0.000 0.315 224 Q C 0.090 176.118 176.000 0.047 0.000 1.081 224 Q CA 0.804 56.625 55.803 0.030 0.000 0.981 224 Q CB 0.340 29.087 28.738 0.016 0.000 1.184 224 Q HN 0.241 nan 8.270 nan 0.000 0.389 225 D N 1.627 122.050 120.400 0.038 0.000 2.835 225 D HA -0.168 4.425 4.640 -0.078 0.000 0.230 225 D C -1.049 175.295 176.300 0.073 0.000 1.130 225 D CA 0.882 54.905 54.000 0.038 0.000 0.738 225 D CB -0.851 39.956 40.800 0.012 0.000 1.090 225 D HN 0.673 nan 8.370 nan 0.000 0.433 226 N N -1.267 117.517 118.700 0.139 0.000 2.992 226 N HA 0.531 5.224 4.740 -0.078 0.000 0.338 226 N C -0.413 175.226 175.510 0.214 0.000 1.376 226 N CA -0.157 52.994 53.050 0.169 0.000 0.778 226 N CB 0.669 39.287 38.487 0.217 0.000 1.232 226 N HN -0.053 nan 8.380 nan 0.000 0.581 227 T N 1.011 115.708 114.554 0.239 0.000 2.930 227 T HA 0.387 4.691 4.350 -0.078 0.000 0.313 227 T C 0.144 175.031 174.700 0.312 0.000 1.019 227 T CA -0.351 61.894 62.100 0.242 0.000 1.004 227 T CB 0.415 69.362 68.868 0.132 0.000 0.987 227 T HN 0.204 nan 8.240 nan 0.000 0.456 228 F N 2.115 122.104 119.950 0.065 0.000 2.164 228 F HA 0.131 4.605 4.527 -0.089 0.000 0.287 228 F C 2.063 177.912 175.800 0.082 0.000 1.086 228 F CA 1.190 59.235 58.000 0.074 0.000 1.249 228 F CB -0.636 38.414 39.000 0.083 0.000 1.059 228 F HN 0.805 nan 8.300 nan 0.000 0.490 229 T N -2.330 112.407 114.554 0.305 0.000 0.541 229 T HA -0.420 3.884 4.350 -0.078 0.000 0.774 229 T C 1.080 175.938 174.700 0.264 0.000 0.992 229 T CA 1.056 63.285 62.100 0.216 0.000 4.077 229 T CB -1.426 67.538 68.868 0.160 0.000 2.303 229 T HN 0.610 nan 8.240 nan 0.000 0.398 230 H N -0.118 119.013 119.070 0.101 0.000 2.387 230 H HA -0.025 4.483 4.556 -0.079 0.000 0.299 230 H C 2.331 177.708 175.328 0.082 0.000 1.090 230 H CA 1.570 57.670 56.048 0.088 0.000 1.332 230 H CB -0.111 29.688 29.762 0.061 0.000 1.386 230 H HN 0.375 nan 8.280 nan 0.000 0.516 231 L N 0.285 121.567 121.223 0.099 0.000 1.970 231 L HA -0.091 4.203 4.340 -0.078 0.000 0.212 231 L C 2.756 179.628 176.870 0.003 0.000 1.071 231 L CA 2.105 56.939 54.840 -0.010 0.000 0.751 231 L CB -1.049 41.013 42.059 0.004 0.000 0.889 231 L HN 0.363 nan 8.230 nan 0.000 0.432 232 G N -2.333 106.485 108.800 0.031 0.000 2.422 232 G HA2 -0.217 3.696 3.960 -0.078 0.000 0.218 232 G HA3 -0.217 3.696 3.960 -0.078 0.000 0.218 232 G C 1.636 176.641 174.900 0.175 0.000 1.140 232 G CA 0.884 45.941 45.100 -0.072 0.000 0.775 232 G HN 0.452 nan 8.290 nan 0.000 0.545 233 S N 0.871 116.766 115.700 0.326 0.000 2.368 233 S HA -0.101 4.322 4.470 -0.078 0.000 0.225 233 S C 2.737 177.455 174.600 0.197 0.000 1.030 233 S CA 1.425 59.828 58.200 0.338 0.000 0.999 233 S CB -0.212 63.181 63.200 0.322 0.000 0.844 233 S HN 0.380 nan 8.310 nan 0.000 0.459 234 S N 1.526 117.290 115.700 0.107 0.000 2.402 234 S HA 0.037 4.461 4.470 -0.078 0.000 0.229 234 S C 2.194 176.791 174.600 -0.005 0.000 1.021 234 S CA 0.817 59.026 58.200 0.015 0.000 0.974 234 S CB -0.382 62.747 63.200 -0.119 0.000 0.800 234 S HN 0.592 nan 8.310 nan 0.000 0.484 235 A N 1.407 124.227 122.820 -0.000 0.000 1.898 235 A HA -0.003 4.271 4.320 -0.078 0.000 0.216 235 A C 2.083 179.662 177.584 -0.008 0.000 1.181 235 A CA 1.163 53.185 52.037 -0.025 0.000 0.620 235 A CB -0.632 18.345 19.000 -0.038 0.000 0.819 235 A HN 0.420 nan 8.150 nan 0.000 0.442 236 L N -0.181 121.092 121.223 0.084 0.000 2.056 236 L HA -0.016 4.278 4.340 -0.078 0.000 0.207 236 L C 2.612 179.472 176.870 -0.016 0.000 1.078 236 L CA 2.102 57.017 54.840 0.126 0.000 0.749 236 L CB -0.848 41.395 42.059 0.307 0.000 0.901 236 L HN 0.331 nan 8.230 nan 0.000 0.433 237 A N -0.284 122.529 122.820 -0.012 0.000 1.902 237 A HA -0.178 4.096 4.320 -0.078 0.000 0.217 237 A C 2.271 179.773 177.584 -0.136 0.000 1.181 237 A CA 2.141 54.134 52.037 -0.073 0.000 0.623 237 A CB -0.844 18.147 19.000 -0.015 0.000 0.818 237 A HN 0.515 nan 8.150 nan 0.000 0.443 238 I N -0.658 119.836 120.570 -0.127 0.000 2.546 238 I HA -0.173 3.951 4.170 -0.078 0.000 0.255 238 I C 2.760 178.718 176.117 -0.266 0.000 1.163 238 I CA 0.842 62.044 61.300 -0.165 0.000 1.457 238 I CB -0.153 37.769 38.000 -0.131 0.000 1.092 238 I HN 0.356 nan 8.210 nan 0.000 0.434 239 A N 0.660 123.280 122.820 -0.334 0.000 1.975 239 A HA -0.017 4.257 4.320 -0.078 0.000 0.215 239 A C 2.233 179.256 177.584 -0.935 0.000 1.170 239 A CA 0.581 52.256 52.037 -0.604 0.000 0.656 239 A CB -0.552 18.102 19.000 -0.575 0.000 0.821 239 A HN 0.316 nan 8.150 nan 0.000 0.449 240 L N 0.289 121.121 121.223 -0.653 0.000 2.089 240 L HA -0.281 4.012 4.340 -0.078 0.000 0.213 240 L C 2.469 179.084 176.870 -0.426 0.000 1.079 240 L CA 2.077 56.604 54.840 -0.522 0.000 0.758 240 L CB -0.432 41.391 42.059 -0.393 0.000 0.891 240 L HN 0.622 nan 8.230 nan 0.000 0.433 241 K N -1.195 118.983 120.400 -0.370 0.000 2.574 241 K HA -0.034 4.239 4.320 -0.078 0.000 0.193 241 K C 1.400 177.835 176.600 -0.275 0.000 1.035 241 K CA 1.108 57.247 56.287 -0.248 0.000 0.982 241 K CB -0.047 32.339 32.500 -0.191 0.000 0.795 241 K HN 0.076 nan 8.250 nan 0.000 0.491 242 S N 0.251 115.650 115.700 -0.500 0.000 2.535 242 S HA 0.098 4.521 4.470 -0.078 0.000 0.214 242 S C -0.559 173.886 174.600 -0.258 0.000 0.980 242 S CA -0.474 57.452 58.200 -0.458 0.000 0.907 242 S CB 0.107 62.916 63.200 -0.653 0.000 0.790 242 S HN 0.402 nan 8.310 nan 0.000 0.510 243 W N 2.195 123.476 121.300 -0.032 0.000 2.149 243 W HA 0.398 5.029 4.660 -0.049 0.000 0.291 243 W C -2.644 173.879 176.519 0.006 0.000 0.875 243 W CA -2.918 54.422 57.345 -0.009 0.000 1.885 243 W CB -0.888 28.566 29.460 -0.010 0.000 2.062 243 W HN 0.141 nan 8.180 nan 0.000 0.391 244 P HA -0.190 nan 4.420 nan 0.000 0.217 244 P C 0.812 178.181 177.300 0.116 0.000 1.148 244 P CA 1.855 65.022 63.100 0.113 0.000 0.834 244 P CB 0.360 32.108 31.700 0.079 0.000 0.783 245 N N -0.986 117.790 118.700 0.127 0.000 2.321 245 N HA 0.096 4.789 4.740 -0.078 0.000 0.242 245 N C 0.061 175.620 175.510 0.082 0.000 1.141 245 N CA -0.332 52.770 53.050 0.086 0.000 0.864 245 N CB 0.021 38.541 38.487 0.055 0.000 1.100 245 N HN 0.125 nan 8.380 nan 0.000 0.510 246 L N 1.058 122.360 121.223 0.132 0.000 2.490 246 L HA 0.061 4.354 4.340 -0.078 0.000 0.274 246 L C 1.123 178.041 176.870 0.080 0.000 1.201 246 L CA 0.690 55.592 54.840 0.102 0.000 0.869 246 L CB 0.641 42.818 42.059 0.197 0.000 1.123 246 L HN -0.059 nan 8.230 nan 0.000 0.484 247 R N 1.539 122.061 120.500 0.037 0.000 2.412 247 R HA 0.308 4.601 4.340 -0.078 0.000 0.212 247 R C -0.451 175.871 176.300 0.036 0.000 0.878 247 R CA 0.109 56.231 56.100 0.036 0.000 1.022 247 R CB 0.368 30.673 30.300 0.009 0.000 1.265 247 R HN 0.723 nan 8.270 nan 0.000 0.620 248 E N 0.626 120.835 120.200 0.014 0.000 2.260 248 E HA 0.305 4.608 4.350 -0.078 0.000 0.266 248 E C -1.708 174.895 176.600 0.006 0.000 0.887 248 E CA -0.753 55.652 56.400 0.009 0.000 0.777 248 E CB 1.469 31.156 29.700 -0.021 0.000 1.205 248 E HN -0.128 nan 8.360 nan 0.000 0.414 249 L N 4.294 125.543 121.223 0.043 0.000 2.377 249 L HA 0.604 4.897 4.340 -0.078 0.000 0.270 249 L C -0.601 176.294 176.870 0.041 0.000 0.991 249 L CA -0.195 54.682 54.840 0.062 0.000 0.851 249 L CB 1.524 43.693 42.059 0.184 0.000 1.218 249 L HN 0.578 nan 8.230 nan 0.000 0.420 250 G N 5.478 114.282 108.800 0.007 0.000 2.377 250 G HA2 0.529 4.442 3.960 -0.078 0.000 0.316 250 G HA3 0.529 4.442 3.960 -0.078 0.000 0.316 250 G C -0.185 174.708 174.900 -0.012 0.000 1.115 250 G CA -0.303 44.795 45.100 -0.003 0.000 0.952 250 G HN 0.619 nan 8.290 nan 0.000 0.441 251 L N 2.539 123.746 121.223 -0.026 0.000 3.288 251 L HA 0.210 4.503 4.340 -0.078 0.000 0.293 251 L C 0.722 177.548 176.870 -0.073 0.000 1.294 251 L CA -0.442 54.337 54.840 -0.102 0.000 1.006 251 L CB -0.091 41.874 42.059 -0.157 0.000 1.407 251 L HN 0.473 nan 8.230 nan 0.000 0.592 252 N N 0.876 119.568 118.700 -0.013 0.000 2.479 252 N HA 0.006 4.699 4.740 -0.078 0.000 0.257 252 N C -0.276 175.247 175.510 0.023 0.000 1.232 252 N CA -0.116 52.954 53.050 0.033 0.000 0.920 252 N CB 0.353 38.872 38.487 0.053 0.000 1.105 252 N HN 0.139 nan 8.380 nan 0.000 0.444 253 D N 0.071 120.512 120.400 0.069 0.000 2.945 253 D HA -0.170 4.423 4.640 -0.078 0.000 0.225 253 D C -0.095 176.219 176.300 0.024 0.000 1.158 253 D CA 0.573 54.593 54.000 0.033 0.000 0.805 253 D CB -1.722 39.058 40.800 -0.033 0.000 1.098 253 D HN 0.477 nan 8.370 nan 0.000 0.426 254 C N 0.080 119.374 119.300 -0.010 0.000 2.791 254 C HA 0.216 4.629 4.460 -0.078 0.000 0.270 254 C C 1.494 176.504 174.990 0.033 0.000 1.257 254 C CA -0.329 58.668 59.018 -0.035 0.000 1.699 254 C CB -0.992 26.534 27.740 -0.357 0.000 1.904 254 C HN 0.586 nan 8.230 nan 0.000 0.603 255 L N 0.242 121.496 121.223 0.052 0.000 3.762 255 L HA -0.269 4.024 4.340 -0.078 0.000 0.460 255 L C 1.253 178.174 176.870 0.085 0.000 1.255 255 L CA -0.141 54.746 54.840 0.078 0.000 0.783 255 L CB -1.512 40.604 42.059 0.096 0.000 1.600 255 L HN 0.499 nan 8.230 nan 0.000 0.862 256 L N -0.041 121.204 121.223 0.037 0.000 2.187 256 L HA -0.137 4.157 4.340 -0.078 0.000 0.213 256 L C 1.420 178.345 176.870 0.092 0.000 1.100 256 L CA 1.374 56.248 54.840 0.056 0.000 0.765 256 L CB -0.220 41.841 42.059 0.003 0.000 0.904 256 L HN 0.979 nan 8.230 nan 0.000 0.437 257 S N -3.083 112.657 115.700 0.067 0.000 3.273 257 S HA -0.150 4.273 4.470 -0.078 0.000 0.842 257 S C 0.575 175.191 174.600 0.026 0.000 1.077 257 S CA -0.243 57.986 58.200 0.049 0.000 1.159 257 S CB -0.713 62.519 63.200 0.053 0.000 0.798 257 S HN 0.295 nan 8.310 nan 0.000 0.271 258 A N 2.866 125.692 122.820 0.010 0.000 1.877 258 A HA -0.046 4.227 4.320 -0.078 0.000 0.216 258 A C 2.275 179.844 177.584 -0.026 0.000 1.186 258 A CA 1.773 53.812 52.037 0.003 0.000 0.620 258 A CB -0.711 18.291 19.000 0.003 0.000 0.822 258 A HN 0.899 nan 8.150 nan 0.000 0.443 259 R N -0.851 119.598 120.500 -0.085 0.000 2.115 259 R HA -0.054 4.239 4.340 -0.078 0.000 0.230 259 R C 2.352 178.565 176.300 -0.145 0.000 1.111 259 R CA 0.994 56.994 56.100 -0.166 0.000 0.976 259 R CB -0.578 29.520 30.300 -0.337 0.000 0.870 259 R HN 0.512 nan 8.270 nan 0.000 0.445 260 G N 1.252 110.005 108.800 -0.079 0.000 2.404 260 G HA2 -0.236 3.677 3.960 -0.078 0.000 0.215 260 G HA3 -0.236 3.677 3.960 -0.078 0.000 0.215 260 G C 1.625 176.582 174.900 0.095 0.000 1.174 260 G CA 0.720 45.873 45.100 0.089 0.000 0.780 260 G HN 0.380 nan 8.290 nan 0.000 0.537 261 A N 1.286 124.145 122.820 0.065 0.000 1.908 261 A HA 0.196 4.469 4.320 -0.078 0.000 0.218 261 A C 2.822 180.450 177.584 0.074 0.000 1.181 261 A CA 2.394 54.474 52.037 0.072 0.000 0.627 261 A CB -0.852 18.182 19.000 0.056 0.000 0.818 261 A HN 0.831 nan 8.150 nan 0.000 0.445 262 A N -0.212 122.635 122.820 0.046 0.000 1.908 262 A HA 0.125 4.398 4.320 -0.078 0.000 0.218 262 A C 2.492 180.113 177.584 0.062 0.000 1.181 262 A CA 2.180 54.241 52.037 0.041 0.000 0.627 262 A CB -0.973 18.035 19.000 0.014 0.000 0.818 262 A HN 1.095 nan 8.150 nan 0.000 0.445 263 A N -0.699 122.166 122.820 0.074 0.000 1.930 263 A HA 0.048 4.321 4.320 -0.078 0.000 0.217 263 A C 2.217 179.852 177.584 0.085 0.000 1.175 263 A CA 1.711 53.802 52.037 0.090 0.000 0.627 263 A CB -0.777 18.308 19.000 0.141 0.000 0.815 263 A HN 0.374 nan 8.150 nan 0.000 0.443 264 V N -0.609 119.371 119.914 0.109 0.000 2.307 264 V HA -0.191 3.882 4.120 -0.078 0.000 0.245 264 V C 2.534 178.757 176.094 0.215 0.000 1.045 264 V CA 1.813 64.183 62.300 0.117 0.000 1.024 264 V CB -0.712 31.212 31.823 0.168 0.000 0.651 264 V HN 0.344 nan 8.190 nan 0.000 0.449 265 V N 0.298 120.351 119.914 0.231 0.000 2.392 265 V HA -0.283 3.791 4.120 -0.078 0.000 0.249 265 V C 2.401 178.613 176.094 0.197 0.000 1.059 265 V CA 2.309 64.762 62.300 0.255 0.000 1.051 265 V CB -0.590 31.305 31.823 0.119 0.000 0.658 265 V HN 0.635 nan 8.190 nan 0.000 0.455 266 D N -0.124 120.347 120.400 0.118 0.000 2.144 266 D HA -0.127 4.466 4.640 -0.078 0.000 0.200 266 D C 2.192 178.532 176.300 0.066 0.000 0.978 266 D CA 1.457 55.503 54.000 0.077 0.000 0.833 266 D CB 0.231 41.061 40.800 0.051 0.000 0.961 266 D HN 0.422 nan 8.370 nan 0.000 0.470 267 A N 0.201 123.043 122.820 0.037 0.000 1.858 267 A HA -0.161 4.112 4.320 -0.078 0.000 0.216 267 A C 2.195 179.761 177.584 -0.029 0.000 1.190 267 A CA 1.028 53.035 52.037 -0.050 0.000 0.617 267 A CB -1.277 17.627 19.000 -0.160 0.000 0.827 267 A HN 0.261 nan 8.150 nan 0.000 0.443 268 F N 0.432 120.396 119.950 0.024 0.000 2.154 268 F HA -0.220 4.258 4.527 -0.083 0.000 0.301 268 F C 2.981 178.792 175.800 0.018 0.000 1.087 268 F CA 1.598 59.615 58.000 0.028 0.000 1.274 268 F CB -0.210 38.812 39.000 0.036 0.000 1.009 268 F HN 0.306 nan 8.300 nan 0.000 0.485 269 S N 0.056 115.880 115.700 0.207 0.000 2.419 269 S HA -0.216 4.208 4.470 -0.078 0.000 0.235 269 S C 1.768 176.411 174.600 0.072 0.000 1.019 269 S CA 1.486 59.754 58.200 0.113 0.000 0.982 269 S CB -0.259 62.988 63.200 0.078 0.000 0.789 269 S HN 0.404 nan 8.310 nan 0.000 0.490 270 K N 0.091 120.522 120.400 0.052 0.000 2.393 270 K HA 0.309 4.582 4.320 -0.078 0.000 0.193 270 K C 0.227 176.838 176.600 0.020 0.000 1.026 270 K CA -0.096 56.204 56.287 0.023 0.000 1.064 270 K CB 0.135 32.635 32.500 -0.001 0.000 0.833 270 K HN 0.361 nan 8.250 nan 0.000 0.521 271 L N 1.600 122.846 121.223 0.040 0.000 2.453 271 L HA 0.142 4.435 4.340 -0.078 0.000 0.261 271 L C 0.293 177.194 176.870 0.052 0.000 1.179 271 L CA 0.026 54.889 54.840 0.039 0.000 0.813 271 L CB 0.652 42.751 42.059 0.067 0.000 1.110 271 L HN 0.125 nan 8.230 nan 0.000 0.466 272 E N 0.892 121.116 120.200 0.041 0.000 2.320 272 E HA 0.265 4.569 4.350 -0.078 0.000 0.264 272 E C -0.702 175.927 176.600 0.048 0.000 0.923 272 E CA -0.926 55.498 56.400 0.040 0.000 0.796 272 E CB 1.207 30.922 29.700 0.025 0.000 1.262 272 E HN 0.500 nan 8.360 nan 0.000 0.428 273 N N 1.091 119.818 118.700 0.044 0.000 2.705 273 N HA -0.205 4.488 4.740 -0.078 0.000 0.255 273 N C -0.674 174.872 175.510 0.062 0.000 1.008 273 N CA 0.798 53.875 53.050 0.045 0.000 0.742 273 N CB -1.343 37.166 38.487 0.038 0.000 0.906 273 N HN 0.493 nan 8.380 nan 0.000 0.541 274 I N -0.023 120.593 120.570 0.076 0.000 2.517 274 I HA 0.097 4.220 4.170 -0.078 0.000 0.285 274 I C 1.628 177.793 176.117 0.080 0.000 1.106 274 I CA 0.350 61.712 61.300 0.103 0.000 1.402 274 I CB 0.852 38.932 38.000 0.133 0.000 1.399 274 I HN 0.265 nan 8.210 nan 0.000 0.535 275 G N 6.821 115.670 108.800 0.082 0.000 3.575 275 G HA2 0.175 4.088 3.960 -0.078 0.000 0.273 275 G HA3 0.175 4.088 3.960 -0.078 0.000 0.273 275 G C 0.172 175.110 174.900 0.063 0.000 1.053 275 G CA -0.307 44.829 45.100 0.059 0.000 0.803 275 G HN 0.410 nan 8.290 nan 0.000 0.528 276 L N 0.498 121.774 121.223 0.088 0.000 2.559 276 L HA 0.106 4.400 4.340 -0.078 0.000 0.282 276 L C 1.227 178.127 176.870 0.050 0.000 1.232 276 L CA 0.933 55.826 54.840 0.087 0.000 0.885 276 L CB 0.800 42.924 42.059 0.108 0.000 1.131 276 L HN 0.240 nan 8.230 nan 0.000 0.498 277 Q N 1.357 121.187 119.800 0.051 0.000 2.322 277 Q HA 0.160 4.454 4.340 -0.078 0.000 0.250 277 Q C -0.265 175.789 176.000 0.090 0.000 0.853 277 Q CA 0.579 56.412 55.803 0.049 0.000 0.951 277 Q CB 0.909 29.678 28.738 0.053 0.000 1.114 277 Q HN 0.795 nan 8.270 nan 0.000 0.523 278 T N -0.577 114.030 114.554 0.088 0.000 2.991 278 T HA 0.525 4.828 4.350 -0.078 0.000 0.303 278 T C -1.900 172.837 174.700 0.063 0.000 1.015 278 T CA -0.683 61.485 62.100 0.114 0.000 1.007 278 T CB 1.408 70.330 68.868 0.089 0.000 1.034 278 T HN 0.004 nan 8.240 nan 0.000 0.446 279 L N 4.698 125.956 121.223 0.058 0.000 2.372 279 L HA 0.639 4.933 4.340 -0.078 0.000 0.273 279 L C -0.507 176.388 176.870 0.041 0.000 0.989 279 L CA -0.453 54.405 54.840 0.030 0.000 0.841 279 L CB 1.284 43.319 42.059 -0.040 0.000 1.225 279 L HN 0.725 nan 8.230 nan 0.000 0.414 280 R N 6.353 126.874 120.500 0.036 0.000 2.215 280 R HA 0.499 4.792 4.340 -0.078 0.000 0.336 280 R C -0.416 175.904 176.300 0.033 0.000 0.996 280 R CA -0.354 55.766 56.100 0.033 0.000 0.847 280 R CB 0.959 31.268 30.300 0.015 0.000 1.127 280 R HN 0.671 nan 8.270 nan 0.000 0.465 281 L N 2.537 123.786 121.223 0.043 0.000 3.289 281 L HA 0.204 4.497 4.340 -0.078 0.000 0.291 281 L C 0.274 177.174 176.870 0.050 0.000 1.279 281 L CA -0.177 54.687 54.840 0.041 0.000 1.025 281 L CB 0.481 42.568 42.059 0.047 0.000 1.413 281 L HN 0.502 nan 8.230 nan 0.000 0.593 282 Q N -0.361 119.479 119.800 0.068 0.000 2.540 282 Q HA 0.019 4.313 4.340 -0.078 0.000 0.256 282 Q C -0.392 175.695 176.000 0.145 0.000 1.084 282 Q CA -0.099 55.749 55.803 0.075 0.000 0.956 282 Q CB 0.170 29.026 28.738 0.198 0.000 1.303 282 Q HN 0.132 nan 8.270 nan 0.000 0.509 283 Y N 0.415 120.708 120.300 -0.012 0.000 2.976 283 Y HA -0.289 4.214 4.550 -0.078 0.000 0.209 283 Y C 0.388 176.284 175.900 -0.007 0.000 1.200 283 Y CA 0.358 58.450 58.100 -0.014 0.000 0.840 283 Y CB -1.501 36.951 38.460 -0.014 0.000 1.185 283 Y HN 0.564 nan 8.280 nan 0.000 0.445 284 N N 0.685 119.432 118.700 0.078 0.000 2.170 284 N HA 0.047 4.740 4.740 -0.078 0.000 0.222 284 N C 0.159 175.701 175.510 0.054 0.000 1.218 284 N CA 0.540 53.627 53.050 0.061 0.000 0.889 284 N CB 0.434 38.942 38.487 0.035 0.000 1.083 284 N HN 0.610 nan 8.380 nan 0.000 0.520 285 E N 0.321 120.548 120.200 0.045 0.000 2.791 285 E HA -0.198 4.105 4.350 -0.078 0.000 0.271 285 E C -0.331 176.301 176.600 0.053 0.000 1.044 285 E CA 0.402 56.826 56.400 0.040 0.000 0.814 285 E CB -1.774 27.953 29.700 0.044 0.000 1.400 285 E HN 0.447 nan 8.360 nan 0.000 0.423 286 I N 1.372 121.986 120.570 0.074 0.000 2.648 286 I HA 0.026 4.149 4.170 -0.078 0.000 0.284 286 I C 1.009 177.217 176.117 0.152 0.000 1.153 286 I CA 0.707 62.068 61.300 0.102 0.000 1.426 286 I CB 0.428 38.501 38.000 0.121 0.000 1.381 286 I HN 0.064 nan 8.210 nan 0.000 0.571 287 E N 4.194 124.454 120.200 0.101 0.000 2.212 287 E HA 0.166 4.469 4.350 -0.078 0.000 0.270 287 E C 0.768 177.393 176.600 0.041 0.000 0.956 287 E CA -0.755 55.707 56.400 0.102 0.000 0.825 287 E CB 1.630 31.361 29.700 0.053 0.000 1.167 287 E HN 0.494 nan 8.360 nan 0.000 0.400 288 L N 2.614 123.863 121.223 0.042 0.000 2.082 288 L HA -0.326 3.967 4.340 -0.078 0.000 0.223 288 L C 0.818 177.618 176.870 -0.117 0.000 1.086 288 L CA 2.309 57.095 54.840 -0.091 0.000 0.793 288 L CB -0.648 41.401 42.059 -0.016 0.000 0.896 288 L HN 0.692 nan 8.230 nan 0.000 0.441 289 D N -0.055 120.311 120.400 -0.056 0.000 2.104 289 D HA -0.160 4.433 4.640 -0.078 0.000 0.194 289 D C 2.261 178.524 176.300 -0.061 0.000 0.994 289 D CA 1.741 55.710 54.000 -0.052 0.000 0.830 289 D CB -0.128 40.656 40.800 -0.027 0.000 0.959 289 D HN 0.528 nan 8.370 nan 0.000 0.452 290 A N 0.307 123.098 122.820 -0.049 0.000 1.930 290 A HA -0.107 4.166 4.320 -0.078 0.000 0.217 290 A C 2.347 179.882 177.584 -0.083 0.000 1.175 290 A CA 0.979 52.992 52.037 -0.040 0.000 0.627 290 A CB -0.710 18.285 19.000 -0.008 0.000 0.815 290 A HN 0.151 nan 8.150 nan 0.000 0.443 291 V N 0.322 120.143 119.914 -0.155 0.000 2.490 291 V HA -0.264 3.809 4.120 -0.078 0.000 0.250 291 V C 2.621 178.582 176.094 -0.223 0.000 1.061 291 V CA 2.016 64.161 62.300 -0.259 0.000 1.064 291 V CB -0.883 30.587 31.823 -0.588 0.000 0.670 291 V HN 0.492 nan 8.190 nan 0.000 0.461 292 R N 0.702 121.092 120.500 -0.183 0.000 2.070 292 R HA -0.157 4.136 4.340 -0.078 0.000 0.232 292 R C 2.521 178.757 176.300 -0.107 0.000 1.138 292 R CA 2.217 58.232 56.100 -0.142 0.000 0.936 292 R CB -1.238 28.998 30.300 -0.106 0.000 0.839 292 R HN 0.706 nan 8.270 nan 0.000 0.429 293 T N 1.120 115.627 114.554 -0.077 0.000 2.759 293 T HA -0.159 4.145 4.350 -0.078 0.000 0.269 293 T C 1.926 176.593 174.700 -0.054 0.000 1.042 293 T CA 1.147 63.217 62.100 -0.051 0.000 1.140 293 T CB -0.382 68.471 68.868 -0.025 0.000 0.864 293 T HN 0.105 nan 8.240 nan 0.000 0.455 294 L N 1.470 122.652 121.223 -0.069 0.000 2.046 294 L HA 0.041 4.335 4.340 -0.078 0.000 0.208 294 L C 2.447 179.256 176.870 -0.101 0.000 1.077 294 L CA 1.779 56.573 54.840 -0.077 0.000 0.747 294 L CB -0.771 41.236 42.059 -0.087 0.000 0.896 294 L HN 0.123 nan 8.230 nan 0.000 0.432 295 K N -0.971 119.354 120.400 -0.125 0.000 2.032 295 K HA -0.236 4.037 4.320 -0.078 0.000 0.209 295 K C 2.130 178.658 176.600 -0.121 0.000 1.048 295 K CA 2.099 58.297 56.287 -0.148 0.000 0.927 295 K CB -0.512 31.887 32.500 -0.168 0.000 0.712 295 K HN 0.556 nan 8.250 nan 0.000 0.441 296 T N -0.513 113.986 114.554 -0.092 0.000 2.951 296 T HA -0.032 4.271 4.350 -0.078 0.000 0.268 296 T C 1.917 176.588 174.700 -0.047 0.000 1.073 296 T CA 1.111 63.170 62.100 -0.068 0.000 1.134 296 T CB -0.013 68.823 68.868 -0.054 0.000 0.884 296 T HN 0.045 nan 8.240 nan 0.000 0.479 297 V N 1.153 121.042 119.914 -0.043 0.000 2.453 297 V HA 0.028 4.101 4.120 -0.078 0.000 0.247 297 V C 2.579 178.655 176.094 -0.030 0.000 1.048 297 V CA 1.414 63.702 62.300 -0.020 0.000 1.049 297 V CB -0.436 31.385 31.823 -0.004 0.000 0.672 297 V HN 0.557 nan 8.190 nan 0.000 0.457 298 I N 0.222 120.759 120.570 -0.056 0.000 2.394 298 I HA -0.190 3.933 4.170 -0.078 0.000 0.251 298 I C 2.258 178.363 176.117 -0.019 0.000 1.136 298 I CA 1.732 63.009 61.300 -0.038 0.000 1.425 298 I CB -0.347 37.628 38.000 -0.042 0.000 1.079 298 I HN 0.382 nan 8.210 nan 0.000 0.425 299 D N 1.123 121.495 120.400 -0.048 0.000 2.084 299 D HA -0.182 4.411 4.640 -0.078 0.000 0.196 299 D C 2.075 178.365 176.300 -0.016 0.000 0.985 299 D CA 1.495 55.470 54.000 -0.042 0.000 0.826 299 D CB 0.127 40.888 40.800 -0.066 0.000 0.978 299 D HN 0.288 nan 8.370 nan 0.000 0.456 300 E N -0.662 119.529 120.200 -0.015 0.000 2.230 300 E HA -0.005 4.298 4.350 -0.078 0.000 0.192 300 E C 1.453 178.059 176.600 0.009 0.000 0.987 300 E CA 0.647 57.046 56.400 -0.003 0.000 0.841 300 E CB 0.258 29.956 29.700 -0.004 0.000 0.783 300 E HN 0.222 nan 8.360 nan 0.000 0.481 301 K N -0.422 119.986 120.400 0.014 0.000 2.438 301 K HA 0.287 4.560 4.320 -0.078 0.000 0.206 301 K C 0.356 176.977 176.600 0.034 0.000 1.081 301 K CA -0.027 56.277 56.287 0.029 0.000 1.053 301 K CB 0.894 33.419 32.500 0.043 0.000 0.908 301 K HN -0.044 nan 8.250 nan 0.000 0.556 302 M N 2.554 122.169 119.600 0.025 0.000 2.854 302 M HA 0.177 4.610 4.480 -0.078 0.000 0.203 302 M C -2.035 174.287 176.300 0.037 0.000 1.069 302 M CA -1.537 53.780 55.300 0.028 0.000 0.803 302 M CB 0.980 33.583 32.600 0.004 0.000 1.380 302 M HN -0.175 nan 8.290 nan 0.000 0.494 303 P HA -0.111 nan 4.420 nan 0.000 0.228 303 P C 0.015 177.324 177.300 0.015 0.000 1.151 303 P CA 1.247 64.363 63.100 0.027 0.000 0.770 303 P CB 0.277 31.989 31.700 0.021 0.000 0.786 304 D N -0.912 119.494 120.400 0.010 0.000 2.398 304 D HA 0.075 4.669 4.640 -0.078 0.000 0.210 304 D C 0.642 176.921 176.300 -0.035 0.000 1.094 304 D CA -0.371 53.623 54.000 -0.010 0.000 0.839 304 D CB 0.201 41.002 40.800 0.003 0.000 0.963 304 D HN 0.117 nan 8.370 nan 0.000 0.506 305 L N 1.798 123.006 121.223 -0.025 0.000 2.584 305 L HA -0.035 4.258 4.340 -0.078 0.000 0.272 305 L C 0.893 177.621 176.870 -0.237 0.000 1.195 305 L CA 0.581 55.384 54.840 -0.061 0.000 0.920 305 L CB 0.218 42.291 42.059 0.023 0.000 1.173 305 L HN -0.040 nan 8.230 nan 0.000 0.489 306 L N 5.153 126.219 121.223 -0.260 0.000 2.701 306 L HA 0.299 4.593 4.340 -0.078 0.000 0.238 306 L C -0.488 175.838 176.870 -0.907 0.000 1.106 306 L CA 0.003 54.501 54.840 -0.569 0.000 0.898 306 L CB 0.004 41.790 42.059 -0.455 0.000 1.188 306 L HN 0.421 nan 8.230 nan 0.000 0.508 307 F N 0.313 120.127 119.950 -0.227 0.000 2.588 307 F HA 0.536 5.021 4.527 -0.069 0.000 0.314 307 F C -0.712 175.043 175.800 -0.075 0.000 1.134 307 F CA -0.759 57.147 58.000 -0.157 0.000 0.961 307 F CB 2.233 41.179 39.000 -0.091 0.000 1.239 307 F HN -0.346 nan 8.300 nan 0.000 0.448 308 L N 2.491 123.817 121.223 0.172 0.000 2.371 308 L HA 0.704 4.997 4.340 -0.078 0.000 0.262 308 L C -1.363 175.600 176.870 0.155 0.000 1.006 308 L CA -0.544 54.397 54.840 0.168 0.000 0.818 308 L CB 2.396 44.606 42.059 0.251 0.000 1.354 308 L HN 0.660 nan 8.230 nan 0.000 0.415 309 E N 4.874 125.143 120.200 0.115 0.000 2.302 309 E HA 0.367 4.670 4.350 -0.078 0.000 0.263 309 E C -0.595 176.055 176.600 0.083 0.000 0.897 309 E CA -0.081 56.376 56.400 0.094 0.000 0.809 309 E CB 1.624 31.367 29.700 0.073 0.000 1.270 309 E HN 0.627 nan 8.360 nan 0.000 0.410 310 L N 1.790 123.067 121.223 0.091 0.000 3.016 310 L HA 0.223 4.516 4.340 -0.078 0.000 0.267 310 L C 0.453 177.307 176.870 -0.028 0.000 1.182 310 L CA -0.339 54.567 54.840 0.110 0.000 0.997 310 L CB 0.324 42.550 42.059 0.279 0.000 1.354 310 L HN 0.367 nan 8.230 nan 0.000 0.569 311 N N 1.196 119.840 118.700 -0.092 0.000 2.395 311 N HA 0.143 4.836 4.740 -0.078 0.000 0.246 311 N C 1.258 176.438 175.510 -0.549 0.000 1.246 311 N CA 1.697 54.596 53.050 -0.253 0.000 0.879 311 N CB 0.928 39.325 38.487 -0.150 0.000 1.098 311 N HN 0.296 nan 8.380 nan 0.000 0.444 312 G N 1.459 109.836 108.800 -0.706 0.000 2.176 312 G HA2 -0.264 3.649 3.960 -0.078 0.000 0.253 312 G HA3 -0.264 3.649 3.960 -0.078 0.000 0.253 312 G C 0.295 174.844 174.900 -0.586 0.000 0.979 312 G CA 0.049 44.514 45.100 -1.059 0.000 0.641 312 G HN 0.674 nan 8.290 nan 0.000 0.530 313 N N -0.233 118.201 118.700 -0.444 0.000 2.418 313 N HA 0.340 5.033 4.740 -0.078 0.000 0.283 313 N C 0.627 175.988 175.510 -0.248 0.000 1.267 313 N CA -0.385 52.518 53.050 -0.244 0.000 0.975 313 N CB 0.181 38.641 38.487 -0.046 0.000 1.167 313 N HN 0.122 nan 8.380 nan 0.000 0.581 314 R N 0.889 121.354 120.500 -0.059 0.000 4.141 314 R HA 0.191 4.484 4.340 -0.078 0.000 0.281 314 R C -0.803 175.548 176.300 0.084 0.000 1.608 314 R CA -0.074 56.015 56.100 -0.018 0.000 1.426 314 R CB -0.866 29.452 30.300 0.030 0.000 1.432 314 R HN 0.371 nan 8.270 nan 0.000 0.708 315 F N -3.213 116.712 119.950 -0.043 0.000 2.645 315 F HA 0.434 4.914 4.527 -0.080 0.000 0.310 315 F C -0.379 175.399 175.800 -0.038 0.000 1.102 315 F CA -1.420 56.558 58.000 -0.036 0.000 0.952 315 F CB 1.054 40.032 39.000 -0.036 0.000 1.326 315 F HN -0.227 nan 8.300 nan 0.000 0.456 316 S N 1.296 117.108 115.700 0.187 0.000 2.548 316 S HA 0.085 4.509 4.470 -0.078 0.000 0.277 316 S C 1.017 175.683 174.600 0.109 0.000 1.315 316 S CA -0.235 58.004 58.200 0.065 0.000 1.050 316 S CB 0.647 63.888 63.200 0.069 0.000 0.918 316 S HN 0.852 nan 8.310 nan 0.000 0.497 317 E N 2.721 122.909 120.200 -0.021 0.000 2.331 317 E HA -0.135 4.169 4.350 -0.078 0.000 0.199 317 E C 0.784 177.425 176.600 0.068 0.000 1.008 317 E CA 1.102 57.510 56.400 0.014 0.000 0.843 317 E CB 0.105 29.782 29.700 -0.039 0.000 0.761 317 E HN 0.746 nan 8.360 nan 0.000 0.507 318 E N 0.709 120.943 120.200 0.057 0.000 2.447 318 E HA 0.010 4.313 4.350 -0.078 0.000 0.195 318 E C 0.100 176.731 176.600 0.052 0.000 1.028 318 E CA -0.056 56.371 56.400 0.044 0.000 0.876 318 E CB 0.002 29.716 29.700 0.025 0.000 0.885 318 E HN 0.200 nan 8.360 nan 0.000 0.500 319 D N 1.891 122.343 120.400 0.087 0.000 2.390 319 D HA -0.057 4.536 4.640 -0.078 0.000 0.236 319 D C 1.052 177.360 176.300 0.012 0.000 1.189 319 D CA 0.222 54.255 54.000 0.054 0.000 0.887 319 D CB 0.716 41.562 40.800 0.076 0.000 1.198 319 D HN -0.080 nan 8.370 nan 0.000 0.444 320 D N 0.432 120.822 120.400 -0.017 0.000 2.104 320 D HA -0.143 4.450 4.640 -0.078 0.000 0.194 320 D C 2.177 178.441 176.300 -0.060 0.000 0.994 320 D CA 1.415 55.395 54.000 -0.035 0.000 0.830 320 D CB -0.136 40.640 40.800 -0.039 0.000 0.959 320 D HN 0.341 nan 8.370 nan 0.000 0.452 321 V N 0.067 119.924 119.914 -0.095 0.000 2.370 321 V HA -0.257 3.816 4.120 -0.078 0.000 0.252 321 V C 2.584 178.601 176.094 -0.129 0.000 1.068 321 V CA 1.427 63.642 62.300 -0.141 0.000 1.061 321 V CB -1.342 30.346 31.823 -0.224 0.000 0.656 321 V HN 0.004 nan 8.190 nan 0.000 0.455 322 V N 0.865 120.733 119.914 -0.077 0.000 2.332 322 V HA -0.269 3.804 4.120 -0.078 0.000 0.248 322 V C 2.585 178.651 176.094 -0.046 0.000 1.055 322 V CA 2.587 64.872 62.300 -0.025 0.000 1.038 322 V CB -0.939 30.921 31.823 0.062 0.000 0.651 322 V HN 0.581 nan 8.190 nan 0.000 0.450 323 D N -0.439 119.934 120.400 -0.045 0.000 2.149 323 D HA -0.112 4.481 4.640 -0.078 0.000 0.201 323 D C 2.228 178.478 176.300 -0.083 0.000 0.972 323 D CA 1.025 54.996 54.000 -0.049 0.000 0.835 323 D CB -0.062 40.718 40.800 -0.034 0.000 0.966 323 D HN 0.587 nan 8.370 nan 0.000 0.476 324 E N 0.598 120.738 120.200 -0.100 0.000 2.077 324 E HA -0.130 4.173 4.350 -0.078 0.000 0.193 324 E C 2.362 178.846 176.600 -0.192 0.000 0.989 324 E CA 0.524 56.849 56.400 -0.125 0.000 0.800 324 E CB 0.016 29.645 29.700 -0.119 0.000 0.746 324 E HN 0.327 nan 8.360 nan 0.000 0.452 325 I N 1.001 121.433 120.570 -0.231 0.000 2.142 325 I HA -0.263 3.860 4.170 -0.078 0.000 0.240 325 I C 2.557 178.380 176.117 -0.490 0.000 1.078 325 I CA 1.060 62.124 61.300 -0.395 0.000 1.343 325 I CB -0.269 37.537 38.000 -0.323 0.000 1.046 325 I HN 0.027 nan 8.210 nan 0.000 0.405 326 R N 0.512 120.866 120.500 -0.244 0.000 2.127 326 R HA -0.227 4.066 4.340 -0.078 0.000 0.238 326 R C 2.116 178.351 176.300 -0.109 0.000 1.134 326 R CA 1.429 57.458 56.100 -0.119 0.000 0.975 326 R CB -0.528 29.757 30.300 -0.025 0.000 0.865 326 R HN 0.522 nan 8.270 nan 0.000 0.447 327 E N 0.795 120.918 120.200 -0.130 0.000 2.077 327 E HA -0.144 4.160 4.350 -0.078 0.000 0.193 327 E C 1.946 178.488 176.600 -0.098 0.000 0.989 327 E CA 1.104 57.450 56.400 -0.089 0.000 0.800 327 E CB 0.188 29.837 29.700 -0.084 0.000 0.746 327 E HN 0.069 nan 8.360 nan 0.000 0.452 328 V N 0.651 120.447 119.914 -0.197 0.000 2.295 328 V HA -0.260 3.813 4.120 -0.078 0.000 0.246 328 V C 2.119 178.199 176.094 -0.023 0.000 1.049 328 V CA 1.946 64.140 62.300 -0.177 0.000 1.024 328 V CB -0.686 30.935 31.823 -0.337 0.000 0.648 328 V HN 0.346 nan 8.190 nan 0.000 0.447 329 F N 0.121 120.042 119.950 -0.048 0.000 2.234 329 F HA -0.148 4.333 4.527 -0.077 0.000 0.299 329 F C 2.664 178.433 175.800 -0.052 0.000 1.087 329 F CA 0.941 58.906 58.000 -0.058 0.000 1.340 329 F CB -0.287 38.673 39.000 -0.068 0.000 1.031 329 F HN 0.112 nan 8.300 nan 0.000 0.500 330 S N -0.230 115.546 115.700 0.127 0.000 2.355 330 S HA -0.160 4.263 4.470 -0.078 0.000 0.222 330 S C 1.996 176.618 174.600 0.037 0.000 1.031 330 S CA 1.774 60.010 58.200 0.060 0.000 0.993 330 S CB -0.597 62.620 63.200 0.028 0.000 0.859 330 S HN 0.312 nan 8.310 nan 0.000 0.453 331 T N 2.149 116.719 114.554 0.025 0.000 2.803 331 T HA -0.065 4.238 4.350 -0.078 0.000 0.269 331 T C 1.749 176.461 174.700 0.020 0.000 1.052 331 T CA 1.099 63.206 62.100 0.013 0.000 1.136 331 T CB -0.150 68.718 68.868 -0.001 0.000 0.864 331 T HN 0.357 nan 8.240 nan 0.000 0.467 332 R N 0.030 120.555 120.500 0.042 0.000 2.173 332 R HA 0.234 4.527 4.340 -0.078 0.000 0.208 332 R C 1.963 178.271 176.300 0.014 0.000 1.035 332 R CA 0.587 56.708 56.100 0.035 0.000 1.004 332 R CB 0.051 30.390 30.300 0.064 0.000 0.917 332 R HN 0.441 nan 8.270 nan 0.000 0.462 333 G N 1.581 110.391 108.800 0.016 0.000 2.148 333 G HA2 -0.325 3.588 3.960 -0.078 0.000 0.254 333 G HA3 -0.325 3.588 3.960 -0.078 0.000 0.254 333 G C 0.021 174.898 174.900 -0.038 0.000 0.981 333 G CA 0.422 45.518 45.100 -0.008 0.000 0.670 333 G HN 0.356 nan 8.290 nan 0.000 0.528 334 R N -0.790 119.682 120.500 -0.047 0.000 2.522 334 R HA 0.574 4.867 4.340 -0.078 0.000 0.273 334 R C -0.001 176.159 176.300 -0.234 0.000 1.133 334 R CA 0.297 56.315 56.100 -0.137 0.000 0.969 334 R CB 0.977 31.208 30.300 -0.115 0.000 1.235 334 R HN 1.568 nan 8.270 nan 0.000 0.433 335 G N 1.931 110.431 108.800 -0.500 0.000 2.368 335 G HA2 0.213 4.126 3.960 -0.078 0.000 0.302 335 G HA3 0.213 4.126 3.960 -0.078 0.000 0.302 335 G C -1.758 172.497 174.900 -1.075 0.000 1.329 335 G CA -0.612 43.755 45.100 -1.220 0.000 0.935 335 G HN 0.513 nan 8.290 nan 0.000 0.590 336 E N -0.958 118.428 120.200 -1.358 0.000 3.386 336 E HA 0.335 4.638 4.350 -0.078 0.000 0.370 336 E C -1.766 174.825 176.600 -0.014 0.000 1.006 336 E CA -0.721 55.445 56.400 -0.390 0.000 0.812 336 E CB 1.419 30.865 29.700 -0.424 0.000 1.301 336 E HN 0.781 nan 8.360 nan 0.000 0.460 337 L N 3.873 125.238 121.223 0.237 0.000 2.375 337 L HA 0.541 4.834 4.340 -0.078 0.000 0.268 337 L C -0.393 176.567 176.870 0.151 0.000 1.058 337 L CA -0.069 54.917 54.840 0.242 0.000 0.803 337 L CB 1.079 43.279 42.059 0.235 0.000 1.212 337 L HN 0.590 nan 8.230 nan 0.000 0.451 338 D N 1.289 121.768 120.400 0.131 0.000 2.432 338 D HA 0.140 4.733 4.640 -0.078 0.000 0.258 338 D C -0.749 175.593 176.300 0.069 0.000 1.146 338 D CA -0.525 53.532 54.000 0.096 0.000 1.015 338 D CB 0.488 41.339 40.800 0.085 0.000 1.107 338 D HN 0.371 nan 8.370 nan 0.000 0.529 339 E N 0.404 120.633 120.200 0.048 0.000 2.220 339 E HA 0.106 4.409 4.350 -0.078 0.000 0.272 339 E C 0.029 176.630 176.600 0.002 0.000 1.099 339 E CA -0.084 56.333 56.400 0.027 0.000 0.907 339 E CB 0.738 30.452 29.700 0.023 0.000 1.022 339 E HN 0.366 nan 8.360 nan 0.000 0.428 340 L N 3.536 124.753 121.223 -0.010 0.000 2.955 340 L HA 0.022 4.316 4.340 -0.078 0.000 0.238 340 L C 0.644 177.463 176.870 -0.086 0.000 1.359 340 L CA -0.116 54.684 54.840 -0.067 0.000 1.214 340 L CB -0.673 41.349 42.059 -0.061 0.000 1.600 340 L HN 0.283 nan 8.230 nan 0.000 0.442 341 D N -2.004 118.361 120.400 -0.059 0.000 2.413 341 D HA -0.034 4.559 4.640 -0.078 0.000 0.237 341 D C 0.359 176.625 176.300 -0.057 0.000 1.171 341 D CA -0.009 53.962 54.000 -0.047 0.000 0.839 341 D CB 0.192 40.982 40.800 -0.017 0.000 0.950 341 D HN 0.224 nan 8.370 nan 0.000 0.499 342 D N -0.376 119.959 120.400 -0.109 0.000 3.120 342 D HA 0.036 4.629 4.640 -0.078 0.000 0.331 342 D C -0.389 175.793 176.300 -0.196 0.000 1.595 342 D CA -0.434 53.505 54.000 -0.102 0.000 0.771 342 D CB 0.095 40.879 40.800 -0.027 0.000 1.274 342 D HN -0.131 nan 8.370 nan 0.000 0.503 343 M N 1.085 120.546 119.600 -0.233 0.000 2.250 343 M HA 0.142 4.575 4.480 -0.078 0.000 0.337 343 M C 0.822 177.004 176.300 -0.197 0.000 1.161 343 M CA 0.411 55.529 55.300 -0.304 0.000 1.088 343 M CB 0.055 32.447 32.600 -0.347 0.000 1.639 343 M HN 0.239 nan 8.290 nan 0.000 0.447 344 E N 1.660 121.743 120.200 -0.194 0.000 2.392 344 E HA 0.116 4.420 4.350 -0.078 0.000 0.256 344 E C -0.214 176.346 176.600 -0.065 0.000 1.145 344 E CA -0.247 56.097 56.400 -0.093 0.000 0.929 344 E CB 0.762 30.424 29.700 -0.063 0.000 0.998 344 E HN 0.490 nan 8.360 nan 0.000 0.442 345 E N 0.000 120.183 120.200 -0.029 0.000 2.725 345 E HA 0.000 4.303 4.350 -0.078 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 -0.014 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440