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 3epw_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKNVVLDHDG NLDDFVAMVL LASNTEKVRL IGALCTDADC FVENGFNVTG DATA SEQUENCE KIMCLMHNNM NLPLFPIGKS AATAVNPFPK EWRCLAKNMD DMPILNIPEN DATA SEQUENCE VELWDKIKAE NEKYEGQQLL ADLVMNSEEK VTICVTGPLS NVAWCIDKYG DATA SEQUENCE EKFTSKVEEC VIMGGAVDVR GNVFLPSTDG TAEWNIYWDP ASAKTVFGCP DATA SEQUENCE GLRRIMFSLD STNTVPVRSP YVQRFGEQTN FLLSILVGTM WAMCTHCELL DATA SEQUENCE RDGDGYYAWD ALTAAYVVDQ KVANVDPVPI DVVVDKQPNE GATVRTDAEN DATA SEQUENCE YPLTFVARNP EAEFFLDMLL RSARAC 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 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N 1.653 122.043 120.400 -0.017 0.000 2.118 3 K HA 0.579 4.897 4.320 -0.004 0.000 0.254 3 K C -0.777 175.808 176.600 -0.024 0.000 0.961 3 K CA -0.886 55.389 56.287 -0.020 0.000 0.876 3 K CB 1.070 33.557 32.500 -0.021 0.000 1.077 3 K HN 0.515 nan 8.250 nan 0.000 0.440 4 N N 1.233 119.917 118.700 -0.026 0.000 2.497 4 N HA 0.142 4.880 4.740 -0.004 0.000 0.268 4 N C -0.922 174.564 175.510 -0.040 0.000 1.171 4 N CA -0.195 52.835 53.050 -0.033 0.000 0.948 4 N CB 1.156 39.625 38.487 -0.029 0.000 1.069 4 N HN 0.350 nan 8.380 nan 0.000 0.460 5 V N 2.162 122.040 119.914 -0.059 0.000 2.709 5 V HA 0.396 4.514 4.120 -0.004 0.000 0.308 5 V C -0.137 175.902 176.094 -0.091 0.000 1.062 5 V CA -0.848 61.415 62.300 -0.061 0.000 0.901 5 V CB 2.382 34.167 31.823 -0.062 0.000 1.003 5 V HN 0.262 nan 8.190 nan 0.000 0.425 6 V N 5.028 124.907 119.914 -0.058 0.000 2.459 6 V HA 0.495 4.613 4.120 -0.004 0.000 0.295 6 V C -0.508 175.566 176.094 -0.033 0.000 1.029 6 V CA -0.664 61.600 62.300 -0.061 0.000 0.874 6 V CB 1.799 33.615 31.823 -0.011 0.000 0.985 6 V HN 0.670 nan 8.190 nan 0.000 0.438 7 L N 4.276 125.475 121.223 -0.039 0.000 2.264 7 L HA 0.603 4.941 4.340 -0.004 0.000 0.289 7 L C -0.431 176.483 176.870 0.074 0.000 1.044 7 L CA 0.220 55.073 54.840 0.022 0.000 0.807 7 L CB 1.162 43.234 42.059 0.022 0.000 1.192 7 L HN 0.697 nan 8.230 nan 0.000 0.425 8 D N 3.895 124.330 120.400 0.058 0.000 2.472 8 D HA 0.298 4.936 4.640 -0.004 0.000 0.234 8 D C -0.748 175.561 176.300 0.015 0.000 1.088 8 D CA -0.111 53.899 54.000 0.016 0.000 0.882 8 D CB 0.279 41.093 40.800 0.025 0.000 1.037 8 D HN 0.752 nan 8.370 nan 0.000 0.520 9 H N -0.063 118.963 119.070 -0.074 0.000 2.864 9 H HA 0.614 5.167 4.556 -0.004 0.000 0.354 9 H C -0.573 174.648 175.328 -0.179 0.000 1.208 9 H CA -0.836 55.127 56.048 -0.142 0.000 1.191 9 H CB 1.324 30.970 29.762 -0.194 0.000 1.889 9 H HN 0.021 nan 8.280 nan 0.000 0.574 10 D N -0.440 119.898 120.400 -0.104 0.000 2.650 10 D HA 0.169 4.806 4.640 -0.004 0.000 0.265 10 D C 0.977 177.176 176.300 -0.168 0.000 1.339 10 D CA -0.055 53.812 54.000 -0.221 0.000 0.816 10 D CB -0.243 40.350 40.800 -0.345 0.000 1.091 10 D HN 1.192 nan 8.370 nan 0.000 0.483 11 G N 0.690 109.470 108.800 -0.034 0.000 2.153 11 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.252 11 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.252 11 G C 0.162 174.933 174.900 -0.216 0.000 0.994 11 G CA 0.174 45.139 45.100 -0.225 0.000 0.698 11 G HN 0.533 nan 8.290 nan 0.000 0.521 12 N N -0.877 117.662 118.700 -0.268 0.000 2.418 12 N HA 0.463 5.200 4.740 -0.004 0.000 0.283 12 N C 2.025 177.546 175.510 0.018 0.000 1.267 12 N CA -0.227 52.776 53.050 -0.078 0.000 0.975 12 N CB 0.524 38.963 38.487 -0.080 0.000 1.167 12 N HN 0.049 nan 8.380 nan 0.000 0.581 13 L N 0.161 121.522 121.223 0.230 0.000 2.046 13 L HA -0.193 4.145 4.340 -0.004 0.000 0.208 13 L C 1.973 178.996 176.870 0.254 0.000 1.077 13 L CA 1.151 56.148 54.840 0.261 0.000 0.747 13 L CB -0.561 41.618 42.059 0.199 0.000 0.896 13 L HN 0.647 nan 8.230 nan 0.000 0.432 14 D N -0.466 120.231 120.400 0.495 0.000 2.178 14 D HA -0.209 4.429 4.640 -0.004 0.000 0.202 14 D C 1.399 177.764 176.300 0.108 0.000 0.974 14 D CA 1.347 55.630 54.000 0.471 0.000 0.841 14 D CB -0.534 40.710 40.800 0.740 0.000 0.953 14 D HN 0.338 nan 8.370 nan 0.000 0.478 15 D N -0.332 120.017 120.400 -0.086 0.000 2.123 15 D HA -0.145 4.492 4.640 -0.004 0.000 0.196 15 D C 1.521 177.532 176.300 -0.482 0.000 0.992 15 D CA 1.101 54.890 54.000 -0.352 0.000 0.833 15 D CB -0.317 40.130 40.800 -0.590 0.000 0.954 15 D HN 0.205 nan 8.370 nan 0.000 0.455 16 F N 0.079 119.916 119.950 -0.188 0.000 2.293 16 F HA -0.016 4.509 4.527 -0.004 0.000 0.297 16 F C 2.273 177.931 175.800 -0.237 0.000 1.089 16 F CA 0.231 58.084 58.000 -0.245 0.000 1.377 16 F CB -0.730 38.141 39.000 -0.216 0.000 1.051 16 F HN -0.132 nan 8.300 nan 0.000 0.511 17 V N 0.148 119.987 119.914 -0.125 0.000 2.343 17 V HA -0.306 3.812 4.120 -0.004 0.000 0.247 17 V C 2.640 178.669 176.094 -0.108 0.000 1.051 17 V CA 1.745 63.886 62.300 -0.265 0.000 1.036 17 V CB -1.403 30.047 31.823 -0.622 0.000 0.654 17 V HN 0.339 nan 8.190 nan 0.000 0.451 18 A N -0.401 122.390 122.820 -0.049 0.000 1.883 18 A HA -0.307 4.010 4.320 -0.004 0.000 0.217 18 A C 2.300 179.856 177.584 -0.047 0.000 1.186 18 A CA 2.500 54.526 52.037 -0.018 0.000 0.624 18 A CB -0.552 18.433 19.000 -0.025 0.000 0.822 18 A HN 0.528 nan 8.150 nan 0.000 0.444 19 M N -0.292 119.260 119.600 -0.081 0.000 2.080 19 M HA -0.152 4.326 4.480 -0.004 0.000 0.260 19 M C 1.958 178.241 176.300 -0.029 0.000 1.068 19 M CA 2.163 57.430 55.300 -0.054 0.000 1.109 19 M CB -0.265 32.318 32.600 -0.028 0.000 1.342 19 M HN 0.216 nan 8.290 nan 0.000 0.405 20 V N 0.789 120.679 119.914 -0.041 0.000 2.343 20 V HA -0.280 3.838 4.120 -0.004 0.000 0.247 20 V C 2.377 178.447 176.094 -0.039 0.000 1.051 20 V CA 1.630 63.900 62.300 -0.049 0.000 1.036 20 V CB -0.891 30.875 31.823 -0.096 0.000 0.654 20 V HN 0.523 nan 8.190 nan 0.000 0.451 21 L N -0.507 120.695 121.223 -0.035 0.000 2.017 21 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 21 L C 2.201 179.064 176.870 -0.011 0.000 1.073 21 L CA 1.858 56.691 54.840 -0.012 0.000 0.745 21 L CB -0.575 41.504 42.059 0.034 0.000 0.894 21 L HN 0.204 nan 8.230 nan 0.000 0.432 22 L N -1.058 120.154 121.223 -0.017 0.000 1.994 22 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 22 L C 2.620 179.472 176.870 -0.031 0.000 1.071 22 L CA 1.378 56.201 54.840 -0.028 0.000 0.745 22 L CB -0.954 41.075 42.059 -0.049 0.000 0.892 22 L HN 0.336 nan 8.230 nan 0.000 0.431 23 A N -0.016 122.790 122.820 -0.023 0.000 1.930 23 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 23 A C 2.486 180.076 177.584 0.010 0.000 1.175 23 A CA 1.811 53.851 52.037 0.005 0.000 0.627 23 A CB -0.622 18.410 19.000 0.052 0.000 0.815 23 A HN 0.530 nan 8.150 nan 0.000 0.443 24 S N -0.107 115.590 115.700 -0.004 0.000 2.453 24 S HA -0.023 4.444 4.470 -0.004 0.000 0.231 24 S C 0.803 175.394 174.600 -0.015 0.000 1.005 24 S CA 0.505 58.698 58.200 -0.011 0.000 0.949 24 S CB -0.410 62.774 63.200 -0.028 0.000 0.774 24 S HN 0.503 nan 8.310 nan 0.000 0.510 25 N N 2.894 121.584 118.700 -0.016 0.000 3.298 25 N HA 0.112 4.850 4.740 -0.004 0.000 0.292 25 N C 0.944 176.448 175.510 -0.010 0.000 1.271 25 N CA 0.616 53.655 53.050 -0.017 0.000 1.184 25 N CB 0.817 39.293 38.487 -0.018 0.000 1.452 25 N HN 0.675 nan 8.380 nan 0.000 0.534 26 T N -2.543 112.008 114.554 -0.005 0.000 2.881 26 T HA -0.186 4.161 4.350 -0.004 0.000 0.270 26 T C 1.489 176.189 174.700 -0.000 0.000 1.068 26 T CA 0.947 63.048 62.100 0.003 0.000 1.131 26 T CB 0.080 68.954 68.868 0.010 0.000 0.871 26 T HN 0.387 nan 8.240 nan 0.000 0.479 27 E N 0.810 121.008 120.200 -0.003 0.000 2.153 27 E HA -0.157 4.190 4.350 -0.004 0.000 0.194 27 E C 1.859 178.456 176.600 -0.005 0.000 0.988 27 E CA 0.838 57.236 56.400 -0.003 0.000 0.811 27 E CB 0.123 29.821 29.700 -0.004 0.000 0.746 27 E HN 0.369 nan 8.360 nan 0.000 0.466 28 K N -0.471 119.924 120.400 -0.007 0.000 2.313 28 K HA 0.175 4.492 4.320 -0.004 0.000 0.197 28 K C 0.068 176.659 176.600 -0.015 0.000 1.061 28 K CA 0.201 56.482 56.287 -0.011 0.000 0.980 28 K CB 1.422 33.917 32.500 -0.009 0.000 0.888 28 K HN -0.052 nan 8.250 nan 0.000 0.502 29 V N 2.057 121.962 119.914 -0.016 0.000 2.577 29 V HA 0.339 4.456 4.120 -0.004 0.000 0.303 29 V C -0.621 175.458 176.094 -0.025 0.000 1.042 29 V CA -0.988 61.297 62.300 -0.024 0.000 0.872 29 V CB 2.437 34.242 31.823 -0.030 0.000 0.998 29 V HN 0.069 nan 8.190 nan 0.000 0.423 30 R N 4.103 124.584 120.500 -0.031 0.000 2.239 30 R HA 0.485 4.822 4.340 -0.004 0.000 0.332 30 R C -1.113 175.143 176.300 -0.074 0.000 0.988 30 R CA -0.771 55.311 56.100 -0.029 0.000 0.859 30 R CB 0.953 31.246 30.300 -0.012 0.000 1.148 30 R HN 0.579 nan 8.270 nan 0.000 0.482 31 L N 7.721 128.872 121.223 -0.121 0.000 2.342 31 L HA 0.197 4.534 4.340 -0.004 0.000 0.285 31 L C 0.634 177.298 176.870 -0.343 0.000 1.095 31 L CA 0.333 54.994 54.840 -0.299 0.000 0.843 31 L CB 0.747 42.537 42.059 -0.448 0.000 1.201 31 L HN 0.779 nan 8.230 nan 0.000 0.445 32 I N 1.650 122.076 120.570 -0.241 0.000 3.956 32 I HA 0.635 4.802 4.170 -0.004 0.000 0.333 32 I C 0.657 176.735 176.117 -0.064 0.000 1.302 32 I CA 0.157 61.402 61.300 -0.093 0.000 1.122 32 I CB -0.065 37.916 38.000 -0.032 0.000 1.013 32 I HN 0.593 nan 8.210 nan 0.000 0.405 33 G N 0.741 109.392 108.800 -0.248 0.000 2.355 33 G HA2 0.667 4.624 3.960 -0.004 0.000 0.296 33 G HA3 0.667 4.624 3.960 -0.004 0.000 0.296 33 G C -2.067 172.772 174.900 -0.102 0.000 1.507 33 G CA -0.167 44.910 45.100 -0.037 0.000 0.823 33 G HN 0.458 nan 8.290 nan 0.000 0.569 34 A N -0.370 122.527 122.820 0.129 0.000 2.572 34 A HA 0.971 5.289 4.320 -0.004 0.000 0.295 34 A C -0.839 176.834 177.584 0.148 0.000 1.072 34 A CA -0.370 51.755 52.037 0.148 0.000 0.691 34 A CB 1.530 20.709 19.000 0.298 0.000 1.291 34 A HN 2.134 nan 8.150 nan 0.000 0.404 35 L N -1.091 120.172 121.223 0.067 0.000 2.393 35 L HA 0.959 5.297 4.340 -0.004 0.000 0.260 35 L C -0.644 176.087 176.870 -0.232 0.000 1.002 35 L CA -0.782 54.057 54.840 -0.002 0.000 0.818 35 L CB 1.666 43.711 42.059 -0.023 0.000 1.369 35 L HN 0.792 nan 8.230 nan 0.000 0.412 36 C N 0.788 119.963 119.300 -0.208 0.000 2.455 36 C HA 0.849 5.306 4.460 -0.004 0.000 0.320 36 C C 0.102 174.975 174.990 -0.195 0.000 1.226 36 C CA 0.220 58.991 59.018 -0.412 0.000 1.569 36 C CB 1.593 29.219 27.740 -0.190 0.000 2.200 36 C HN 0.969 nan 8.230 nan 0.000 0.491 37 T N 3.174 117.589 114.554 -0.233 0.000 2.888 37 T HA 0.232 4.580 4.350 -0.004 0.000 0.284 37 T C -0.125 174.492 174.700 -0.139 0.000 1.017 37 T CA -0.045 61.958 62.100 -0.163 0.000 1.022 37 T CB 1.380 70.109 68.868 -0.232 0.000 1.013 37 T HN 0.727 nan 8.240 nan 0.000 0.465 38 D N 1.573 121.967 120.400 -0.010 0.000 2.977 38 D HA 0.351 4.988 4.640 -0.004 0.000 0.241 38 D C 0.893 177.268 176.300 0.125 0.000 1.206 38 D CA -0.147 53.913 54.000 0.101 0.000 0.902 38 D CB -0.343 40.585 40.800 0.213 0.000 1.131 38 D HN 0.578 nan 8.370 nan 0.000 0.447 39 A N 0.043 122.728 122.820 -0.226 0.000 2.686 39 A HA 0.101 4.419 4.320 -0.004 0.000 0.221 39 A C 1.425 178.869 177.584 -0.233 0.000 2.249 39 A CA -0.105 51.665 52.037 -0.445 0.000 1.005 39 A CB -0.200 17.977 19.000 -1.372 0.000 1.391 39 A HN 0.183 nan 8.150 nan 0.000 0.536 40 D N -0.104 119.878 120.400 -0.697 0.000 2.519 40 D HA 0.243 4.881 4.640 -0.004 0.000 0.238 40 D C -0.093 175.922 176.300 -0.474 0.000 1.192 40 D CA 0.435 53.861 54.000 -0.956 0.000 0.835 40 D CB -0.599 39.401 40.800 -1.334 0.000 0.975 40 D HN 0.594 nan 8.370 nan 0.000 0.490 41 C N -2.374 116.719 119.300 -0.344 0.000 3.314 41 C HA 0.643 5.101 4.460 -0.004 0.000 0.344 41 C C -1.017 173.787 174.990 -0.310 0.000 1.461 41 C CA -1.297 57.538 59.018 -0.305 0.000 1.249 41 C CB 0.291 27.982 27.740 -0.081 0.000 1.632 41 C HN -0.050 nan 8.230 nan 0.000 0.452 42 F N 1.333 121.342 119.950 0.098 0.000 2.404 42 F HA 0.484 5.009 4.527 -0.004 0.000 0.358 42 F C 1.305 177.175 175.800 0.117 0.000 1.120 42 F CA -0.358 57.705 58.000 0.106 0.000 1.144 42 F CB 1.153 40.214 39.000 0.101 0.000 1.133 42 F HN 0.634 nan 8.300 nan 0.000 0.495 43 V N 2.820 122.890 119.914 0.260 0.000 2.469 43 V HA -0.280 3.838 4.120 -0.004 0.000 0.251 43 V C 2.237 178.478 176.094 0.244 0.000 1.064 43 V CA 2.463 64.877 62.300 0.190 0.000 1.066 43 V CB -0.140 31.755 31.823 0.119 0.000 0.667 43 V HN 0.838 nan 8.190 nan 0.000 0.461 44 E N 0.733 121.072 120.200 0.233 0.000 2.077 44 E HA -0.202 4.145 4.350 -0.004 0.000 0.193 44 E C 1.945 178.747 176.600 0.337 0.000 0.989 44 E CA 1.966 58.523 56.400 0.261 0.000 0.800 44 E CB -0.360 29.450 29.700 0.183 0.000 0.746 44 E HN 0.715 nan 8.360 nan 0.000 0.452 45 N N -0.161 118.718 118.700 0.298 0.000 2.142 45 N HA -0.087 4.650 4.740 -0.004 0.000 0.186 45 N C 1.852 177.523 175.510 0.269 0.000 1.023 45 N CA 1.362 54.568 53.050 0.261 0.000 0.852 45 N CB -0.881 37.763 38.487 0.263 0.000 0.998 45 N HN 0.333 nan 8.380 nan 0.000 0.424 46 G N 0.412 109.408 108.800 0.327 0.000 2.422 46 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.218 46 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.218 46 G C 1.389 176.565 174.900 0.459 0.000 1.146 46 G CA 0.298 45.669 45.100 0.452 0.000 0.769 46 G HN 0.293 nan 8.290 nan 0.000 0.547 47 F N 1.875 121.965 119.950 0.233 0.000 2.102 47 F HA -0.041 4.483 4.527 -0.004 0.000 0.298 47 F C 2.342 178.259 175.800 0.194 0.000 1.105 47 F CA 1.934 60.072 58.000 0.230 0.000 1.239 47 F CB -0.459 38.682 39.000 0.235 0.000 0.991 47 F HN 0.181 nan 8.300 nan 0.000 0.474 48 N N -0.343 118.465 118.700 0.181 0.000 2.188 48 N HA -0.155 4.582 4.740 -0.004 0.000 0.184 48 N C 1.812 177.099 175.510 -0.371 0.000 1.018 48 N CA 1.359 54.411 53.050 0.004 0.000 0.858 48 N CB -0.143 38.492 38.487 0.246 0.000 0.989 48 N HN 0.157 nan 8.380 nan 0.000 0.426 49 V N 0.716 120.472 119.914 -0.262 0.000 2.427 49 V HA -0.211 3.906 4.120 -0.004 0.000 0.248 49 V C 2.095 177.839 176.094 -0.583 0.000 1.051 49 V CA 1.706 63.694 62.300 -0.520 0.000 1.048 49 V CB -0.806 30.545 31.823 -0.787 0.000 0.666 49 V HN 0.403 nan 8.190 nan 0.000 0.456 50 T N 0.476 114.857 114.554 -0.289 0.000 2.684 50 T HA -0.150 4.197 4.350 -0.004 0.000 0.267 50 T C 1.930 176.300 174.700 -0.550 0.000 1.036 50 T CA 1.685 63.696 62.100 -0.147 0.000 1.148 50 T CB -0.704 68.268 68.868 0.174 0.000 0.863 50 T HN 0.616 nan 8.240 nan 0.000 0.436 51 G N 1.444 109.549 108.800 -1.158 0.000 2.418 51 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.217 51 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.217 51 G C 1.619 175.657 174.900 -1.436 0.000 1.158 51 G CA 0.646 44.467 45.100 -2.133 0.000 0.771 51 G HN 0.431 nan 8.290 nan 0.000 0.545 52 K N -0.192 119.513 120.400 -1.160 0.000 2.097 52 K HA 0.097 4.415 4.320 -0.004 0.000 0.205 52 K C 2.409 178.765 176.600 -0.408 0.000 1.050 52 K CA 0.700 56.611 56.287 -0.628 0.000 0.938 52 K CB -0.174 32.052 32.500 -0.458 0.000 0.718 52 K HN 0.326 nan 8.250 nan 0.000 0.442 53 I N 0.998 121.324 120.570 -0.407 0.000 2.202 53 I HA -0.283 3.885 4.170 -0.004 0.000 0.242 53 I C 2.633 178.642 176.117 -0.181 0.000 1.091 53 I CA 1.029 62.175 61.300 -0.256 0.000 1.368 53 I CB -0.177 37.686 38.000 -0.228 0.000 1.058 53 I HN 0.240 nan 8.210 nan 0.000 0.410 54 M N 0.264 119.724 119.600 -0.233 0.000 2.082 54 M HA -0.296 4.181 4.480 -0.004 0.000 0.258 54 M C 2.521 178.736 176.300 -0.142 0.000 1.069 54 M CA 2.120 57.300 55.300 -0.201 0.000 1.102 54 M CB -0.249 32.057 32.600 -0.490 0.000 1.336 54 M HN 0.359 nan 8.290 nan 0.000 0.404 55 C N 0.238 119.431 119.300 -0.179 0.000 2.446 55 C HA -0.122 4.336 4.460 -0.004 0.000 0.277 55 C C 2.639 177.631 174.990 0.004 0.000 1.275 55 C CA 0.930 59.920 59.018 -0.047 0.000 1.727 55 C CB -1.220 26.504 27.740 -0.027 0.000 2.010 55 C HN 0.732 nan 8.230 nan 0.000 0.486 56 L N 0.347 121.537 121.223 -0.055 0.000 2.013 56 L HA -0.243 4.095 4.340 -0.004 0.000 0.212 56 L C 2.452 179.318 176.870 -0.008 0.000 1.073 56 L CA 1.985 56.803 54.840 -0.038 0.000 0.753 56 L CB -0.284 41.731 42.059 -0.073 0.000 0.890 56 L HN 0.347 nan 8.230 nan 0.000 0.432 57 M N -1.826 117.776 119.600 0.002 0.000 2.254 57 M HA -0.173 4.305 4.480 -0.004 0.000 0.265 57 M C 2.199 178.533 176.300 0.057 0.000 1.066 57 M CA 1.335 56.652 55.300 0.027 0.000 1.123 57 M CB -0.595 32.029 32.600 0.041 0.000 1.388 57 M HN 0.379 nan 8.290 nan 0.000 0.425 58 H N 0.897 119.956 119.070 -0.018 0.000 2.321 58 H HA -0.081 4.473 4.556 -0.004 0.000 0.300 58 H C 1.405 176.731 175.328 -0.005 0.000 1.087 58 H CA 2.151 58.194 56.048 -0.008 0.000 1.319 58 H CB -0.108 29.638 29.762 -0.026 0.000 1.379 58 H HN 0.409 nan 8.280 nan 0.000 0.501 59 N N -0.811 117.867 118.700 -0.037 0.000 2.457 59 N HA -0.042 4.696 4.740 -0.004 0.000 0.180 59 N C 0.789 176.252 175.510 -0.079 0.000 1.050 59 N CA 0.572 53.571 53.050 -0.085 0.000 0.906 59 N CB 0.284 38.771 38.487 0.001 0.000 0.968 59 N HN 0.410 nan 8.380 nan 0.000 0.445 60 N N 0.148 118.816 118.700 -0.052 0.000 2.210 60 N HA 0.138 4.875 4.740 -0.004 0.000 0.203 60 N C 0.546 176.041 175.510 -0.024 0.000 1.175 60 N CA 0.360 53.390 53.050 -0.033 0.000 0.894 60 N CB 0.756 39.235 38.487 -0.014 0.000 1.041 60 N HN 0.330 nan 8.380 nan 0.000 0.506 61 M N -2.019 117.563 119.600 -0.029 0.000 2.821 61 M HA 0.385 4.863 4.480 -0.004 0.000 0.432 61 M C -0.345 175.940 176.300 -0.024 0.000 1.291 61 M CA -0.181 55.110 55.300 -0.015 0.000 0.838 61 M CB 0.460 33.065 32.600 0.008 0.000 1.505 61 M HN -0.246 nan 8.290 nan 0.000 0.523 62 N N 1.284 119.939 118.700 -0.075 0.000 2.829 62 N HA -0.152 4.585 4.740 -0.004 0.000 0.250 62 N C -0.820 174.691 175.510 0.002 0.000 1.090 62 N CA 0.551 53.550 53.050 -0.085 0.000 0.781 62 N CB -1.021 37.441 38.487 -0.040 0.000 1.124 62 N HN 0.704 nan 8.380 nan 0.000 0.559 63 L N 1.287 122.543 121.223 0.054 0.000 2.477 63 L HA 0.365 4.702 4.340 -0.004 0.000 0.272 63 L C -1.806 175.233 176.870 0.282 0.000 1.157 63 L CA -0.939 53.992 54.840 0.152 0.000 0.889 63 L CB 0.266 42.422 42.059 0.162 0.000 1.158 63 L HN 0.016 nan 8.230 nan 0.000 0.473 64 P HA 0.078 nan 4.420 nan 0.000 0.268 64 P C -0.577 176.853 177.300 0.217 0.000 1.205 64 P CA -0.088 63.159 63.100 0.244 0.000 0.771 64 P CB 0.434 32.242 31.700 0.180 0.000 0.858 65 L N 3.660 124.896 121.223 0.022 0.000 2.473 65 L HA 0.318 4.655 4.340 -0.004 0.000 0.268 65 L C 0.461 177.344 176.870 0.022 0.000 1.215 65 L CA 0.232 54.965 54.840 -0.178 0.000 0.823 65 L CB -0.350 41.530 42.059 -0.299 0.000 1.099 65 L HN 0.415 nan 8.230 nan 0.000 0.483 66 F N -0.046 119.918 119.950 0.025 0.000 2.645 66 F HA 0.694 5.219 4.527 -0.004 0.000 0.310 66 F C -2.798 173.042 175.800 0.067 0.000 1.102 66 F CA -2.878 55.144 58.000 0.036 0.000 0.952 66 F CB 0.346 39.360 39.000 0.023 0.000 1.326 66 F HN 0.140 nan 8.300 nan 0.000 0.456 67 P HA 0.391 nan 4.420 nan 0.000 0.271 67 P C -0.863 176.580 177.300 0.239 0.000 1.218 67 P CA 0.140 63.339 63.100 0.164 0.000 0.780 67 P CB 1.609 33.192 31.700 -0.195 0.000 0.901 68 I N 1.366 122.119 120.570 0.304 0.000 2.499 68 I HA 0.507 4.674 4.170 -0.004 0.000 0.288 68 I C 0.526 176.953 176.117 0.517 0.000 1.048 68 I CA -0.505 61.021 61.300 0.376 0.000 1.062 68 I CB 2.356 40.553 38.000 0.329 0.000 1.238 68 I HN 0.361 nan 8.210 nan 0.000 0.426 69 G N 4.513 113.522 108.800 0.350 0.000 2.481 69 G HA2 0.600 4.558 3.960 -0.004 0.000 0.315 69 G HA3 0.600 4.558 3.960 -0.004 0.000 0.315 69 G C -1.143 173.883 174.900 0.210 0.000 1.231 69 G CA -0.691 44.588 45.100 0.297 0.000 0.968 69 G HN 0.458 nan 8.290 nan 0.000 0.482 70 K N 0.985 121.417 120.400 0.053 0.000 2.234 70 K HA 0.402 4.720 4.320 -0.004 0.000 0.277 70 K C 0.215 176.783 176.600 -0.053 0.000 1.038 70 K CA -0.290 55.980 56.287 -0.030 0.000 0.888 70 K CB 1.701 34.095 32.500 -0.177 0.000 1.091 70 K HN 0.434 nan 8.250 nan 0.000 0.467 71 S N 1.777 117.440 115.700 -0.062 0.000 2.564 71 S HA 0.184 4.652 4.470 -0.004 0.000 0.278 71 S C 0.953 175.506 174.600 -0.077 0.000 1.333 71 S CA -0.406 57.733 58.200 -0.102 0.000 1.048 71 S CB 0.958 64.098 63.200 -0.100 0.000 0.900 71 S HN 0.694 nan 8.310 nan 0.000 0.505 72 A N 3.891 126.637 122.820 -0.123 0.000 2.238 72 A HA 0.537 4.854 4.320 -0.004 0.000 0.208 72 A C 1.104 178.677 177.584 -0.018 0.000 1.177 72 A CA 0.398 52.392 52.037 -0.073 0.000 0.804 72 A CB -0.907 18.030 19.000 -0.105 0.000 0.823 72 A HN 1.222 nan 8.150 nan 0.000 0.482 73 A N 0.816 123.639 122.820 0.005 0.000 2.531 73 A HA 0.451 4.768 4.320 -0.004 0.000 0.236 73 A C 0.810 178.533 177.584 0.233 0.000 1.062 73 A CA 0.860 52.970 52.037 0.122 0.000 0.760 73 A CB -0.304 18.821 19.000 0.208 0.000 0.995 73 A HN 0.819 nan 8.150 nan 0.000 0.501 74 T N -0.479 114.156 114.554 0.136 0.000 2.912 74 T HA 0.727 5.075 4.350 -0.004 0.000 0.288 74 T C 0.004 174.481 174.700 -0.371 0.000 1.030 74 T CA -0.144 61.974 62.100 0.029 0.000 1.020 74 T CB 1.567 70.422 68.868 -0.021 0.000 1.056 74 T HN 1.595 nan 8.240 nan 0.000 0.480 75 A N 1.831 124.251 122.820 -0.666 0.000 2.462 75 A HA 0.503 4.821 4.320 -0.004 0.000 0.243 75 A C 1.298 178.383 177.584 -0.832 0.000 1.076 75 A CA -0.602 50.541 52.037 -1.491 0.000 0.773 75 A CB -0.020 18.367 19.000 -1.020 0.000 1.010 75 A HN 0.862 nan 8.150 nan 0.000 0.493 76 V N 2.211 121.614 119.914 -0.851 0.000 2.331 76 V HA -0.064 4.054 4.120 -0.004 0.000 0.242 76 V C 0.693 176.480 176.094 -0.512 0.000 1.034 76 V CA 1.837 63.830 62.300 -0.512 0.000 1.027 76 V CB -0.679 30.908 31.823 -0.394 0.000 0.667 76 V HN 0.876 nan 8.190 nan 0.000 0.457 77 N N 1.020 119.329 118.700 -0.651 0.000 2.623 77 N HA 0.343 5.080 4.740 -0.004 0.000 0.256 77 N C -2.974 172.371 175.510 -0.275 0.000 1.045 77 N CA -1.214 51.536 53.050 -0.499 0.000 0.863 77 N CB 1.890 39.807 38.487 -0.951 0.000 1.182 77 N HN 0.242 nan 8.380 nan 0.000 0.523 78 P HA 0.025 nan 4.420 nan 0.000 0.269 78 P C -0.465 177.044 177.300 0.349 0.000 1.215 78 P CA -0.012 63.193 63.100 0.175 0.000 0.780 78 P CB 0.678 32.472 31.700 0.155 0.000 0.898 79 F N 1.867 122.038 119.950 0.370 0.000 2.444 79 F HA 0.204 4.729 4.527 -0.004 0.000 0.331 79 F C -1.268 174.393 175.800 -0.233 0.000 1.167 79 F CA -1.324 56.596 58.000 -0.134 0.000 1.262 79 F CB -0.924 37.994 39.000 -0.137 0.000 1.196 79 F HN 0.209 nan 8.300 nan 0.000 0.583 80 P HA 0.013 nan 4.420 nan 0.000 0.265 80 P C 0.306 177.496 177.300 -0.183 0.000 1.193 80 P CA -0.002 62.858 63.100 -0.400 0.000 0.765 80 P CB 0.598 31.677 31.700 -1.035 0.000 0.823 81 K N 2.317 122.698 120.400 -0.031 0.000 2.103 81 K HA -0.224 4.093 4.320 -0.004 0.000 0.207 81 K C 1.265 177.920 176.600 0.092 0.000 1.048 81 K CA 1.643 57.991 56.287 0.103 0.000 0.930 81 K CB 0.039 32.654 32.500 0.191 0.000 0.716 81 K HN 0.361 nan 8.250 nan 0.000 0.444 82 E N -0.551 119.680 120.200 0.052 0.000 2.110 82 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 82 E C 1.524 178.287 176.600 0.271 0.000 0.988 82 E CA 1.297 57.787 56.400 0.151 0.000 0.804 82 E CB -0.170 29.624 29.700 0.157 0.000 0.745 82 E HN 0.418 nan 8.360 nan 0.000 0.458 83 W N 0.724 122.012 121.300 -0.021 0.000 2.436 83 W HA 0.060 4.717 4.660 -0.005 0.000 0.284 83 W C 1.756 178.160 176.519 -0.191 0.000 1.225 83 W CA 0.405 57.702 57.345 -0.080 0.000 1.271 83 W CB -0.623 28.743 29.460 -0.158 0.000 1.114 83 W HN 0.060 nan 8.180 nan 0.000 0.559 84 R N -0.749 119.707 120.500 -0.074 0.000 2.235 84 R HA -0.055 4.282 4.340 -0.004 0.000 0.213 84 R C 1.845 177.828 176.300 -0.529 0.000 1.059 84 R CA 1.052 56.876 56.100 -0.460 0.000 0.997 84 R CB -0.740 29.064 30.300 -0.827 0.000 0.884 84 R HN 0.070 nan 8.270 nan 0.000 0.462 85 C N 0.610 119.822 119.300 -0.146 0.000 2.456 85 C HA 0.057 4.515 4.460 -0.004 0.000 0.279 85 C C 2.309 177.357 174.990 0.097 0.000 1.427 85 C CA 0.255 59.330 59.018 0.094 0.000 1.778 85 C CB -0.844 27.019 27.740 0.204 0.000 1.842 85 C HN 0.459 nan 8.230 nan 0.000 0.531 86 L N 0.985 122.245 121.223 0.062 0.000 2.131 86 L HA -0.147 4.190 4.340 -0.004 0.000 0.210 86 L C 2.781 179.716 176.870 0.109 0.000 1.092 86 L CA 1.552 56.447 54.840 0.090 0.000 0.759 86 L CB -0.553 41.562 42.059 0.095 0.000 0.903 86 L HN 0.331 nan 8.230 nan 0.000 0.435 87 A N -0.216 122.684 122.820 0.134 0.000 2.014 87 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 87 A C 2.256 179.914 177.584 0.123 0.000 1.163 87 A CA 1.515 53.659 52.037 0.179 0.000 0.652 87 A CB -0.272 18.894 19.000 0.277 0.000 0.808 87 A HN 0.219 nan 8.150 nan 0.000 0.449 88 K N 1.026 121.521 120.400 0.159 0.000 2.026 88 K HA -0.146 4.171 4.320 -0.004 0.000 0.208 88 K C 1.506 178.157 176.600 0.085 0.000 1.048 88 K CA 2.233 58.613 56.287 0.154 0.000 0.929 88 K CB -0.699 31.931 32.500 0.218 0.000 0.713 88 K HN 0.614 nan 8.250 nan 0.000 0.439 89 N N -0.459 118.285 118.700 0.074 0.000 2.069 89 N HA -0.154 4.583 4.740 -0.004 0.000 0.191 89 N C 1.564 177.072 175.510 -0.003 0.000 1.031 89 N CA 1.785 54.857 53.050 0.036 0.000 0.852 89 N CB -0.138 38.371 38.487 0.036 0.000 1.018 89 N HN 0.104 nan 8.380 nan 0.000 0.423 90 M N 0.575 120.162 119.600 -0.022 0.000 2.159 90 M HA -0.108 4.369 4.480 -0.004 0.000 0.263 90 M C 1.450 177.676 176.300 -0.123 0.000 1.063 90 M CA 1.233 56.472 55.300 -0.102 0.000 1.110 90 M CB -0.992 31.497 32.600 -0.185 0.000 1.374 90 M HN 0.115 nan 8.290 nan 0.000 0.411 91 D N 0.627 120.981 120.400 -0.077 0.000 2.221 91 D HA -0.160 4.477 4.640 -0.004 0.000 0.204 91 D C 0.912 177.190 176.300 -0.037 0.000 0.982 91 D CA 1.071 55.035 54.000 -0.060 0.000 0.857 91 D CB 0.068 40.876 40.800 0.013 0.000 0.934 91 D HN 0.245 nan 8.370 nan 0.000 0.475 92 D N -0.864 119.521 120.400 -0.024 0.000 2.349 92 D HA 0.022 4.659 4.640 -0.004 0.000 0.214 92 D C 0.370 176.652 176.300 -0.030 0.000 1.063 92 D CA -0.094 53.897 54.000 -0.015 0.000 0.847 92 D CB 0.065 40.867 40.800 0.004 0.000 0.933 92 D HN 0.225 nan 8.370 nan 0.000 0.513 93 M N 1.001 120.570 119.600 -0.053 0.000 2.239 93 M HA 0.087 4.564 4.480 -0.004 0.000 0.348 93 M C -1.353 174.913 176.300 -0.057 0.000 1.239 93 M CA -1.637 53.628 55.300 -0.058 0.000 1.114 93 M CB 0.677 33.226 32.600 -0.084 0.000 1.641 93 M HN -0.271 nan 8.290 nan 0.000 0.453 94 P HA -0.165 nan 4.420 nan 0.000 0.216 94 P C 1.484 178.753 177.300 -0.051 0.000 1.153 94 P CA 1.084 64.159 63.100 -0.041 0.000 0.858 94 P CB 0.004 31.683 31.700 -0.034 0.000 0.789 95 I N -1.348 119.185 120.570 -0.063 0.000 2.423 95 I HA -0.163 4.004 4.170 -0.004 0.000 0.254 95 I C 1.624 177.690 176.117 -0.086 0.000 1.151 95 I CA 1.545 62.803 61.300 -0.071 0.000 1.421 95 I CB -0.553 37.400 38.000 -0.079 0.000 1.079 95 I HN -0.129 nan 8.210 nan 0.000 0.431 96 L N -0.033 121.130 121.223 -0.101 0.000 2.640 96 L HA 0.195 4.533 4.340 -0.004 0.000 0.230 96 L C 0.698 177.514 176.870 -0.091 0.000 1.123 96 L CA 0.103 54.867 54.840 -0.126 0.000 0.900 96 L CB -0.357 41.593 42.059 -0.181 0.000 1.146 96 L HN 0.190 nan 8.230 nan 0.000 0.484 97 N N 0.498 119.163 118.700 -0.058 0.000 2.351 97 N HA 0.298 5.035 4.740 -0.004 0.000 0.254 97 N C 0.042 175.541 175.510 -0.019 0.000 1.241 97 N CA -0.055 52.977 53.050 -0.030 0.000 0.883 97 N CB 1.294 39.768 38.487 -0.022 0.000 1.202 97 N HN 0.197 nan 8.380 nan 0.000 0.512 98 I N 1.836 122.390 120.570 -0.025 0.000 2.533 98 I HA 0.061 4.228 4.170 -0.004 0.000 0.284 98 I C -1.108 175.006 176.117 -0.004 0.000 1.109 98 I CA -1.427 59.863 61.300 -0.017 0.000 1.412 98 I CB 0.880 38.866 38.000 -0.024 0.000 1.396 98 I HN -0.200 nan 8.210 nan 0.000 0.543 99 P HA -0.265 nan 4.420 nan 0.000 0.216 99 P C 1.294 178.604 177.300 0.016 0.000 1.157 99 P CA 1.545 64.650 63.100 0.009 0.000 0.880 99 P CB 0.031 31.733 31.700 0.004 0.000 0.791 100 E N -1.001 119.206 120.200 0.011 0.000 2.160 100 E HA -0.225 4.122 4.350 -0.004 0.000 0.195 100 E C 1.527 178.148 176.600 0.034 0.000 0.991 100 E CA 1.282 57.694 56.400 0.019 0.000 0.810 100 E CB -0.844 28.863 29.700 0.012 0.000 0.742 100 E HN 0.237 nan 8.360 nan 0.000 0.466 101 N N 0.807 119.523 118.700 0.027 0.000 2.251 101 N HA -0.057 4.681 4.740 -0.004 0.000 0.181 101 N C 2.037 177.589 175.510 0.070 0.000 1.019 101 N CA 1.237 54.309 53.050 0.035 0.000 0.862 101 N CB -0.210 38.275 38.487 -0.004 0.000 0.992 101 N HN 0.090 nan 8.380 nan 0.000 0.429 102 V N 1.975 121.927 119.914 0.064 0.000 2.427 102 V HA -0.164 3.953 4.120 -0.004 0.000 0.248 102 V C 2.081 178.239 176.094 0.107 0.000 1.051 102 V CA 1.451 63.816 62.300 0.109 0.000 1.048 102 V CB -0.487 31.379 31.823 0.071 0.000 0.666 102 V HN 0.284 nan 8.190 nan 0.000 0.456 103 E N -0.128 120.110 120.200 0.063 0.000 2.051 103 E HA -0.254 4.093 4.350 -0.004 0.000 0.192 103 E C 2.135 178.761 176.600 0.043 0.000 0.991 103 E CA 1.445 57.868 56.400 0.039 0.000 0.799 103 E CB -0.246 29.470 29.700 0.026 0.000 0.748 103 E HN 0.417 nan 8.360 nan 0.000 0.449 104 L N 0.837 122.102 121.223 0.070 0.000 2.017 104 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 104 L C 1.993 178.928 176.870 0.108 0.000 1.073 104 L CA 1.796 56.680 54.840 0.073 0.000 0.745 104 L CB -0.675 41.437 42.059 0.089 0.000 0.894 104 L HN 0.359 nan 8.230 nan 0.000 0.432 105 W N 0.395 121.653 121.300 -0.071 0.000 2.338 105 W HA -0.257 4.401 4.660 -0.004 0.000 0.304 105 W C 1.876 178.359 176.519 -0.059 0.000 1.212 105 W CA 1.452 58.743 57.345 -0.091 0.000 1.264 105 W CB -0.033 29.363 29.460 -0.108 0.000 1.142 105 W HN 0.268 nan 8.180 nan 0.000 0.512 106 D N 0.290 120.611 120.400 -0.132 0.000 2.144 106 D HA -0.213 4.425 4.640 -0.004 0.000 0.199 106 D C 1.991 178.160 176.300 -0.217 0.000 0.984 106 D CA 1.530 55.395 54.000 -0.226 0.000 0.834 106 D CB -0.439 40.311 40.800 -0.083 0.000 0.955 106 D HN 0.223 nan 8.370 nan 0.000 0.465 107 K N 0.599 120.917 120.400 -0.136 0.000 2.057 107 K HA -0.074 4.244 4.320 -0.004 0.000 0.206 107 K C 2.053 178.563 176.600 -0.149 0.000 1.050 107 K CA 0.946 57.168 56.287 -0.109 0.000 0.935 107 K CB 0.022 32.489 32.500 -0.055 0.000 0.715 107 K HN 0.289 nan 8.250 nan 0.000 0.439 108 I N -1.365 119.090 120.570 -0.191 0.000 3.968 108 I HA 0.012 4.180 4.170 -0.004 0.000 0.328 108 I C 1.642 177.558 176.117 -0.336 0.000 1.290 108 I CA -0.018 61.174 61.300 -0.180 0.000 1.163 108 I CB 0.371 38.329 38.000 -0.070 0.000 1.024 108 I HN -0.113 nan 8.210 nan 0.000 0.413 109 K N 1.399 121.401 120.400 -0.663 0.000 2.097 109 K HA 0.192 4.509 4.320 -0.004 0.000 0.205 109 K C 2.120 178.531 176.600 -0.314 0.000 1.050 109 K CA 0.978 56.702 56.287 -0.939 0.000 0.938 109 K CB -1.692 29.953 32.500 -1.426 0.000 0.718 109 K HN 0.536 nan 8.250 nan 0.000 0.442 110 A N 1.510 124.187 122.820 -0.239 0.000 1.902 110 A HA -0.062 4.255 4.320 -0.004 0.000 0.217 110 A C 2.622 180.133 177.584 -0.121 0.000 1.181 110 A CA 2.232 54.186 52.037 -0.138 0.000 0.623 110 A CB -1.337 17.587 19.000 -0.125 0.000 0.818 110 A HN 0.791 nan 8.150 nan 0.000 0.443 111 E N 0.323 120.447 120.200 -0.127 0.000 2.110 111 E HA -0.259 4.089 4.350 -0.004 0.000 0.193 111 E C 1.644 178.129 176.600 -0.192 0.000 0.988 111 E CA 1.721 58.030 56.400 -0.151 0.000 0.804 111 E CB -1.158 28.486 29.700 -0.093 0.000 0.745 111 E HN 0.890 nan 8.360 nan 0.000 0.458 112 N N -0.287 118.433 118.700 0.033 0.000 2.300 112 N HA -0.028 4.709 4.740 -0.004 0.000 0.179 112 N C 1.933 177.634 175.510 0.317 0.000 1.016 112 N CA 0.946 54.207 53.050 0.352 0.000 0.876 112 N CB 0.079 38.896 38.487 0.551 0.000 0.979 112 N HN 0.520 nan 8.380 nan 0.000 0.432 113 E N 0.374 120.656 120.200 0.137 0.000 2.204 113 E HA -0.188 4.159 4.350 -0.004 0.000 0.195 113 E C 1.909 178.440 176.600 -0.115 0.000 0.990 113 E CA 0.944 57.295 56.400 -0.082 0.000 0.821 113 E CB 0.137 29.778 29.700 -0.099 0.000 0.750 113 E HN 0.362 nan 8.360 nan 0.000 0.477 114 K N -0.279 120.024 120.400 -0.161 0.000 2.217 114 K HA -0.068 4.250 4.320 -0.004 0.000 0.202 114 K C 0.488 177.001 176.600 -0.144 0.000 1.051 114 K CA 0.418 56.594 56.287 -0.185 0.000 0.952 114 K CB -1.108 31.249 32.500 -0.237 0.000 0.736 114 K HN 0.113 nan 8.250 nan 0.000 0.453 115 Y N 2.252 122.561 120.300 0.015 0.000 2.597 115 Y HA 0.242 4.789 4.550 -0.004 0.000 0.336 115 Y C 0.878 176.765 175.900 -0.021 0.000 1.216 115 Y CA -0.695 57.418 58.100 0.021 0.000 1.463 115 Y CB 0.227 38.726 38.460 0.066 0.000 1.303 115 Y HN 0.146 nan 8.280 nan 0.000 0.576 116 E N 1.635 121.924 120.200 0.148 0.000 2.200 116 E HA 0.137 4.484 4.350 -0.004 0.000 0.283 116 E C 1.013 177.609 176.600 -0.007 0.000 1.015 116 E CA 0.089 56.500 56.400 0.019 0.000 0.819 116 E CB 1.565 31.241 29.700 -0.039 0.000 1.081 116 E HN 0.957 nan 8.360 nan 0.000 0.397 117 G N 3.328 112.097 108.800 -0.052 0.000 2.440 117 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.218 117 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.218 117 G C 1.209 176.024 174.900 -0.141 0.000 1.154 117 G CA 0.691 45.754 45.100 -0.062 0.000 0.767 117 G HN 0.467 nan 8.290 nan 0.000 0.552 118 Q N -0.728 118.878 119.800 -0.324 0.000 2.079 118 Q HA -0.127 4.211 4.340 -0.004 0.000 0.200 118 Q C 2.598 178.419 176.000 -0.298 0.000 0.974 118 Q CA 1.444 56.934 55.803 -0.521 0.000 0.840 118 Q CB -0.173 27.768 28.738 -1.327 0.000 0.898 118 Q HN 0.483 nan 8.270 nan 0.000 0.430 119 Q N 0.899 120.562 119.800 -0.229 0.000 2.124 119 Q HA -0.165 4.172 4.340 -0.004 0.000 0.202 119 Q C 1.851 177.920 176.000 0.115 0.000 0.977 119 Q CA 1.038 56.924 55.803 0.138 0.000 0.850 119 Q CB -0.262 28.577 28.738 0.168 0.000 0.901 119 Q HN 0.320 nan 8.270 nan 0.000 0.429 120 L N -0.254 120.987 121.223 0.030 0.000 2.042 120 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 120 L C 2.030 178.905 176.870 0.009 0.000 1.076 120 L CA 1.649 56.469 54.840 -0.034 0.000 0.749 120 L CB -0.904 41.062 42.059 -0.154 0.000 0.893 120 L HN 0.452 nan 8.230 nan 0.000 0.432 121 L N -0.070 121.176 121.223 0.039 0.000 2.012 121 L HA -0.132 4.205 4.340 -0.004 0.000 0.210 121 L C 2.529 179.526 176.870 0.212 0.000 1.073 121 L CA 2.230 57.136 54.840 0.110 0.000 0.748 121 L CB -1.245 40.877 42.059 0.105 0.000 0.891 121 L HN 0.288 nan 8.230 nan 0.000 0.431 122 A N -0.787 122.154 122.820 0.201 0.000 1.883 122 A HA -0.236 4.082 4.320 -0.004 0.000 0.217 122 A C 2.007 179.648 177.584 0.095 0.000 1.186 122 A CA 2.043 54.193 52.037 0.187 0.000 0.624 122 A CB -0.910 18.177 19.000 0.146 0.000 0.822 122 A HN 0.566 nan 8.150 nan 0.000 0.444 123 D N -0.112 120.324 120.400 0.060 0.000 2.123 123 D HA -0.062 4.576 4.640 -0.004 0.000 0.200 123 D C 1.976 178.292 176.300 0.027 0.000 0.976 123 D CA 0.868 54.882 54.000 0.023 0.000 0.831 123 D CB -0.370 40.459 40.800 0.050 0.000 0.974 123 D HN 0.431 nan 8.370 nan 0.000 0.469 124 L N 0.307 121.551 121.223 0.035 0.000 2.046 124 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 124 L C 2.477 179.358 176.870 0.019 0.000 1.077 124 L CA 0.632 55.483 54.840 0.019 0.000 0.747 124 L CB -0.271 41.793 42.059 0.008 0.000 0.896 124 L HN -0.044 nan 8.230 nan 0.000 0.432 125 V N -0.429 119.515 119.914 0.050 0.000 2.307 125 V HA -0.289 3.828 4.120 -0.004 0.000 0.245 125 V C 2.359 178.429 176.094 -0.041 0.000 1.045 125 V CA 1.904 64.198 62.300 -0.011 0.000 1.024 125 V CB -0.319 31.485 31.823 -0.031 0.000 0.651 125 V HN 0.390 nan 8.190 nan 0.000 0.449 126 M N 0.086 119.681 119.600 -0.009 0.000 2.319 126 M HA -0.046 4.431 4.480 -0.004 0.000 0.265 126 M C 1.519 177.801 176.300 -0.031 0.000 1.068 126 M CA 1.182 56.458 55.300 -0.040 0.000 1.118 126 M CB -0.287 32.264 32.600 -0.080 0.000 1.395 126 M HN 0.334 nan 8.290 nan 0.000 0.435 127 N N -0.277 118.413 118.700 -0.016 0.000 2.299 127 N HA 0.055 4.792 4.740 -0.004 0.000 0.187 127 N C 0.344 175.853 175.510 -0.002 0.000 1.099 127 N CA 0.154 53.201 53.050 -0.004 0.000 0.867 127 N CB 0.263 38.756 38.487 0.010 0.000 0.974 127 N HN 0.072 nan 8.380 nan 0.000 0.477 128 S N 0.541 116.234 115.700 -0.011 0.000 2.562 128 S HA 0.260 4.728 4.470 -0.004 0.000 0.281 128 S C 1.481 176.074 174.600 -0.013 0.000 1.333 128 S CA 0.328 58.521 58.200 -0.011 0.000 1.052 128 S CB 1.034 64.222 63.200 -0.021 0.000 0.884 128 S HN 0.439 nan 8.310 nan 0.000 0.506 129 E N 3.225 123.421 120.200 -0.007 0.000 2.047 129 E HA -0.015 4.332 4.350 -0.004 0.000 0.191 129 E C 0.814 177.407 176.600 -0.013 0.000 0.987 129 E CA 1.454 57.850 56.400 -0.006 0.000 0.799 129 E CB -0.590 29.110 29.700 -0.000 0.000 0.752 129 E HN 0.751 nan 8.360 nan 0.000 0.449 130 E N -0.161 120.030 120.200 -0.015 0.000 2.227 130 E HA 0.463 4.811 4.350 -0.004 0.000 0.268 130 E C -0.434 176.148 176.600 -0.031 0.000 0.990 130 E CA -0.748 55.639 56.400 -0.020 0.000 0.856 130 E CB 1.608 31.298 29.700 -0.016 0.000 1.159 130 E HN 0.501 nan 8.360 nan 0.000 0.401 131 K N 0.190 120.567 120.400 -0.038 0.000 2.397 131 K HA 0.240 4.558 4.320 -0.004 0.000 0.265 131 K C -0.243 176.326 176.600 -0.052 0.000 0.982 131 K CA -0.071 56.184 56.287 -0.054 0.000 0.931 131 K CB 0.466 32.933 32.500 -0.055 0.000 0.943 131 K HN 0.181 nan 8.250 nan 0.000 0.501 132 V N 1.805 121.677 119.914 -0.069 0.000 2.495 132 V HA 0.150 4.267 4.120 -0.004 0.000 0.298 132 V C -0.161 175.901 176.094 -0.053 0.000 1.031 132 V CA -0.811 61.455 62.300 -0.057 0.000 0.871 132 V CB 1.965 33.753 31.823 -0.059 0.000 0.988 132 V HN 0.750 nan 8.190 nan 0.000 0.432 133 T N 6.104 120.641 114.554 -0.028 0.000 2.806 133 T HA 0.576 4.923 4.350 -0.004 0.000 0.290 133 T C -0.092 174.610 174.700 0.004 0.000 0.966 133 T CA 0.048 62.145 62.100 -0.005 0.000 1.060 133 T CB 0.379 69.255 68.868 0.013 0.000 0.927 133 T HN 0.387 nan 8.240 nan 0.000 0.485 134 I N 2.494 123.077 120.570 0.023 0.000 2.321 134 I HA 0.296 4.463 4.170 -0.004 0.000 0.291 134 I C 0.344 176.494 176.117 0.054 0.000 0.998 134 I CA -0.620 60.706 61.300 0.043 0.000 1.227 134 I CB 1.019 39.066 38.000 0.078 0.000 1.368 134 I HN 0.579 nan 8.210 nan 0.000 0.466 135 C N 8.128 127.454 119.300 0.043 0.000 2.239 135 C HA 0.550 5.008 4.460 -0.004 0.000 0.325 135 C C 0.142 175.160 174.990 0.046 0.000 1.231 135 C CA -0.313 58.733 59.018 0.047 0.000 1.652 135 C CB -0.446 27.311 27.740 0.027 0.000 2.284 135 C HN 0.568 nan 8.230 nan 0.000 0.499 136 V N 7.141 127.087 119.914 0.055 0.000 2.347 136 V HA 0.405 4.522 4.120 -0.004 0.000 0.280 136 V C 1.114 177.233 176.094 0.042 0.000 1.021 136 V CA 0.098 62.425 62.300 0.046 0.000 0.847 136 V CB 1.274 33.123 31.823 0.044 0.000 0.990 136 V HN 0.951 nan 8.190 nan 0.000 0.444 137 T N 0.340 114.909 114.554 0.026 0.000 3.043 137 T HA 0.370 4.717 4.350 -0.004 0.000 0.272 137 T C 0.723 175.406 174.700 -0.028 0.000 0.990 137 T CA 0.421 62.527 62.100 0.010 0.000 0.897 137 T CB 0.656 69.525 68.868 0.002 0.000 1.111 137 T HN 0.727 nan 8.240 nan 0.000 0.529 138 G N 1.668 110.444 108.800 -0.041 0.000 2.971 138 G HA2 0.706 4.664 3.960 -0.004 0.000 0.235 138 G HA3 0.706 4.664 3.960 -0.004 0.000 0.235 138 G C -2.969 171.913 174.900 -0.030 0.000 1.351 138 G CA -1.998 43.046 45.100 -0.093 0.000 1.039 138 G HN 0.068 nan 8.290 nan 0.000 0.563 139 P HA 0.186 nan 4.420 nan 0.000 0.271 139 P C 0.408 177.758 177.300 0.083 0.000 1.233 139 P CA -0.178 62.972 63.100 0.083 0.000 0.789 139 P CB 0.746 32.545 31.700 0.164 0.000 0.951 140 L N 0.451 121.752 121.223 0.129 0.000 2.629 140 L HA 0.014 4.351 4.340 -0.004 0.000 0.230 140 L C 1.719 178.652 176.870 0.105 0.000 1.151 140 L CA 0.459 55.345 54.840 0.075 0.000 0.924 140 L CB -0.544 41.523 42.059 0.015 0.000 1.137 140 L HN 0.340 nan 8.230 nan 0.000 0.457 141 S N 0.354 116.153 115.700 0.165 0.000 2.383 141 S HA -0.198 4.270 4.470 -0.004 0.000 0.229 141 S C 1.550 176.239 174.600 0.148 0.000 1.030 141 S CA 1.936 60.249 58.200 0.188 0.000 1.002 141 S CB -0.304 63.071 63.200 0.290 0.000 0.829 141 S HN 0.634 nan 8.310 nan 0.000 0.467 142 N N 0.667 119.424 118.700 0.094 0.000 2.251 142 N HA 0.024 4.762 4.740 -0.004 0.000 0.181 142 N C 1.574 177.146 175.510 0.102 0.000 1.019 142 N CA 0.790 53.880 53.050 0.067 0.000 0.862 142 N CB -0.207 38.279 38.487 -0.001 0.000 0.992 142 N HN 0.106 nan 8.380 nan 0.000 0.429 143 V N 1.418 121.383 119.914 0.086 0.000 2.343 143 V HA -0.198 3.920 4.120 -0.004 0.000 0.247 143 V C 2.400 178.524 176.094 0.049 0.000 1.051 143 V CA 1.889 64.242 62.300 0.088 0.000 1.036 143 V CB -0.944 30.952 31.823 0.121 0.000 0.654 143 V HN 0.354 nan 8.190 nan 0.000 0.451 144 A N -0.861 122.005 122.820 0.077 0.000 1.902 144 A HA -0.293 4.024 4.320 -0.004 0.000 0.217 144 A C 1.975 179.606 177.584 0.078 0.000 1.181 144 A CA 2.013 54.090 52.037 0.068 0.000 0.623 144 A CB -0.949 18.100 19.000 0.082 0.000 0.818 144 A HN 0.742 nan 8.150 nan 0.000 0.443 145 W N 0.129 121.383 121.300 -0.076 0.000 2.358 145 W HA -0.243 4.415 4.660 -0.004 0.000 0.303 145 W C 2.287 178.712 176.519 -0.156 0.000 1.208 145 W CA 1.970 59.262 57.345 -0.088 0.000 1.274 145 W CB -0.520 28.907 29.460 -0.055 0.000 1.138 145 W HN 0.363 nan 8.180 nan 0.000 0.515 146 C N 0.202 119.524 119.300 0.037 0.000 2.429 146 C HA -0.186 4.271 4.460 -0.004 0.000 0.277 146 C C 2.672 177.411 174.990 -0.418 0.000 1.262 146 C CA 1.221 59.995 59.018 -0.406 0.000 1.733 146 C CB -1.469 25.459 27.740 -1.354 0.000 2.010 146 C HN 0.371 nan 8.230 nan 0.000 0.483 147 I N 1.023 121.448 120.570 -0.242 0.000 2.179 147 I HA -0.206 3.961 4.170 -0.004 0.000 0.242 147 I C 2.160 178.213 176.117 -0.105 0.000 1.088 147 I CA 1.625 62.903 61.300 -0.038 0.000 1.357 147 I CB -0.554 37.470 38.000 0.040 0.000 1.051 147 I HN 0.302 nan 8.210 nan 0.000 0.409 148 D N 0.715 121.009 120.400 -0.177 0.000 2.144 148 D HA -0.138 4.499 4.640 -0.004 0.000 0.199 148 D C 2.190 178.278 176.300 -0.353 0.000 0.984 148 D CA 1.076 54.943 54.000 -0.221 0.000 0.834 148 D CB -0.082 40.588 40.800 -0.216 0.000 0.955 148 D HN 0.224 nan 8.370 nan 0.000 0.465 149 K N -0.394 119.662 120.400 -0.573 0.000 2.098 149 K HA -0.007 4.311 4.320 -0.004 0.000 0.203 149 K C 1.708 177.880 176.600 -0.714 0.000 1.051 149 K CA 0.762 56.557 56.287 -0.821 0.000 0.957 149 K CB -0.267 31.390 32.500 -1.405 0.000 0.738 149 K HN 0.298 nan 8.250 nan 0.000 0.447 150 Y N -0.150 120.007 120.300 -0.239 0.000 2.444 150 Y HA 0.206 4.753 4.550 -0.004 0.000 0.252 150 Y C 1.536 177.436 175.900 -0.001 0.000 1.091 150 Y CA 0.176 58.224 58.100 -0.085 0.000 1.276 150 Y CB 0.206 38.658 38.460 -0.013 0.000 1.170 150 Y HN 0.239 nan 8.280 nan 0.000 0.517 151 G N 1.044 109.912 108.800 0.114 0.000 2.634 151 G HA2 -0.447 3.510 3.960 -0.004 0.000 0.309 151 G HA3 -0.447 3.510 3.960 -0.004 0.000 0.309 151 G C 1.326 176.328 174.900 0.171 0.000 1.265 151 G CA 0.766 45.929 45.100 0.106 0.000 0.998 151 G HN 0.316 nan 8.290 nan 0.000 0.551 152 E N 1.031 121.296 120.200 0.108 0.000 2.268 152 E HA -0.082 4.266 4.350 -0.004 0.000 0.195 152 E C 2.485 179.142 176.600 0.094 0.000 0.995 152 E CA 1.616 58.068 56.400 0.087 0.000 0.836 152 E CB -0.255 29.474 29.700 0.048 0.000 0.763 152 E HN 0.638 nan 8.360 nan 0.000 0.491 153 K N -0.615 119.863 120.400 0.130 0.000 2.209 153 K HA -0.130 4.188 4.320 -0.004 0.000 0.204 153 K C 1.906 178.583 176.600 0.129 0.000 1.048 153 K CA 1.211 57.569 56.287 0.118 0.000 0.940 153 K CB -0.161 32.429 32.500 0.150 0.000 0.729 153 K HN 0.110 nan 8.250 nan 0.000 0.451 154 F N 1.249 121.222 119.950 0.040 0.000 2.243 154 F HA -0.118 4.406 4.527 -0.004 0.000 0.287 154 F C 2.429 178.240 175.800 0.018 0.000 1.067 154 F CA 1.436 59.445 58.000 0.014 0.000 1.304 154 F CB -0.618 38.426 39.000 0.073 0.000 1.087 154 F HN -0.030 nan 8.300 nan 0.000 0.513 155 T N -1.511 113.058 114.554 0.025 0.000 2.833 155 T HA -0.162 4.186 4.350 -0.004 0.000 0.269 155 T C 2.148 176.762 174.700 -0.144 0.000 1.054 155 T CA 1.315 63.348 62.100 -0.112 0.000 1.135 155 T CB -1.233 67.671 68.868 0.059 0.000 0.869 155 T HN 0.384 nan 8.240 nan 0.000 0.466 156 S N 1.355 117.008 115.700 -0.079 0.000 2.469 156 S HA 0.021 4.489 4.470 -0.004 0.000 0.238 156 S C 1.801 176.339 174.600 -0.103 0.000 0.998 156 S CA 0.282 58.443 58.200 -0.066 0.000 0.957 156 S CB -0.339 62.844 63.200 -0.028 0.000 0.764 156 S HN 0.399 nan 8.310 nan 0.000 0.514 157 K N 0.962 121.258 120.400 -0.173 0.000 2.374 157 K HA 0.324 4.642 4.320 -0.004 0.000 0.196 157 K C -0.234 176.231 176.600 -0.225 0.000 1.023 157 K CA 0.030 56.212 56.287 -0.176 0.000 1.103 157 K CB 0.587 32.985 32.500 -0.170 0.000 0.848 157 K HN 0.295 nan 8.250 nan 0.000 0.528 158 V N 2.219 121.961 119.914 -0.286 0.000 2.406 158 V HA 0.027 4.145 4.120 -0.004 0.000 0.272 158 V C 1.571 177.590 176.094 -0.126 0.000 1.043 158 V CA -0.081 62.069 62.300 -0.251 0.000 0.915 158 V CB 1.493 33.125 31.823 -0.319 0.000 0.988 158 V HN 0.166 nan 8.190 nan 0.000 0.466 159 E N 4.444 124.593 120.200 -0.085 0.000 2.007 159 E HA -0.126 4.221 4.350 -0.004 0.000 0.194 159 E C 0.680 177.267 176.600 -0.022 0.000 0.999 159 E CA 1.812 58.185 56.400 -0.046 0.000 0.811 159 E CB 0.254 29.935 29.700 -0.032 0.000 0.762 159 E HN 0.899 nan 8.360 nan 0.000 0.450 160 E N -2.448 117.749 120.200 -0.004 0.000 2.401 160 E HA 0.356 4.704 4.350 -0.004 0.000 0.280 160 E C -1.454 175.172 176.600 0.045 0.000 1.039 160 E CA -0.864 55.555 56.400 0.032 0.000 0.814 160 E CB 0.743 30.483 29.700 0.065 0.000 1.275 160 E HN 0.039 nan 8.360 nan 0.000 0.448 161 C N 1.835 121.174 119.300 0.066 0.000 2.264 161 C HA 0.504 4.961 4.460 -0.004 0.000 0.324 161 C C -0.217 174.837 174.990 0.107 0.000 1.267 161 C CA -0.396 58.666 59.018 0.074 0.000 1.618 161 C CB 0.295 28.068 27.740 0.055 0.000 2.278 161 C HN 0.435 nan 8.230 nan 0.000 0.499 162 V N 6.444 126.432 119.914 0.123 0.000 2.328 162 V HA 0.449 4.566 4.120 -0.004 0.000 0.278 162 V C -0.033 176.150 176.094 0.147 0.000 1.021 162 V CA -0.078 62.322 62.300 0.168 0.000 0.838 162 V CB 0.845 32.799 31.823 0.219 0.000 0.999 162 V HN 0.704 nan 8.190 nan 0.000 0.447 163 I N 5.362 126.040 120.570 0.180 0.000 2.433 163 I HA 0.434 4.601 4.170 -0.004 0.000 0.292 163 I C -0.054 176.191 176.117 0.213 0.000 1.001 163 I CA -0.446 60.947 61.300 0.156 0.000 1.119 163 I CB 1.823 39.902 38.000 0.132 0.000 1.289 163 I HN 0.447 nan 8.210 nan 0.000 0.438 164 M N 5.830 125.524 119.600 0.158 0.000 2.084 164 M HA 0.620 5.097 4.480 -0.004 0.000 0.351 164 M C -0.251 176.135 176.300 0.144 0.000 1.240 164 M CA 0.089 55.489 55.300 0.167 0.000 1.083 164 M CB 0.033 32.698 32.600 0.108 0.000 1.593 164 M HN 0.832 nan 8.290 nan 0.000 0.463 165 G N 2.356 111.256 108.800 0.167 0.000 2.361 165 G HA2 0.518 4.475 3.960 -0.004 0.000 0.299 165 G HA3 0.518 4.475 3.960 -0.004 0.000 0.299 165 G C -0.682 174.294 174.900 0.127 0.000 1.544 165 G CA 0.264 45.453 45.100 0.148 0.000 0.860 165 G HN 1.200 nan 8.290 nan 0.000 0.610 166 G N -1.063 107.779 108.800 0.069 0.000 2.796 166 G HA2 0.542 4.499 3.960 -0.004 0.000 0.571 166 G HA3 0.542 4.499 3.960 -0.004 0.000 0.571 166 G C -0.048 174.830 174.900 -0.038 0.000 1.370 166 G CA 0.691 45.787 45.100 -0.008 0.000 0.856 166 G HN 2.723 nan 8.290 nan 0.000 0.538 167 A N -1.371 121.404 122.820 -0.077 0.000 2.485 167 A HA 0.801 5.119 4.320 -0.004 0.000 0.285 167 A C 0.385 177.913 177.584 -0.094 0.000 1.045 167 A CA 0.566 52.560 52.037 -0.072 0.000 0.792 167 A CB 1.429 20.389 19.000 -0.066 0.000 1.307 167 A HN 1.883 nan 8.150 nan 0.000 0.406 168 V N 1.107 120.965 119.914 -0.093 0.000 2.599 168 V HA 0.129 4.246 4.120 -0.004 0.000 0.237 168 V C 0.862 176.906 176.094 -0.084 0.000 1.081 168 V CA 1.354 63.590 62.300 -0.107 0.000 1.107 168 V CB -0.011 31.740 31.823 -0.121 0.000 0.808 168 V HN 0.779 nan 8.190 nan 0.000 0.486 169 D N 0.388 120.747 120.400 -0.069 0.000 2.501 169 D HA 0.281 4.918 4.640 -0.004 0.000 0.224 169 D C -0.008 176.268 176.300 -0.039 0.000 1.202 169 D CA 0.533 54.500 54.000 -0.054 0.000 0.829 169 D CB 1.453 42.221 40.800 -0.052 0.000 1.023 169 D HN 0.429 nan 8.370 nan 0.000 0.499 170 V N -2.569 117.323 119.914 -0.037 0.000 3.102 170 V HA 0.540 4.657 4.120 -0.004 0.000 0.312 170 V C 0.149 176.236 176.094 -0.012 0.000 1.135 170 V CA -1.408 60.880 62.300 -0.020 0.000 1.022 170 V CB 2.580 34.391 31.823 -0.021 0.000 1.056 170 V HN -0.174 nan 8.190 nan 0.000 0.436 171 R N 0.553 121.064 120.500 0.019 0.000 2.811 171 R HA 0.435 4.772 4.340 -0.004 0.000 0.265 171 R C 0.767 177.080 176.300 0.022 0.000 1.026 171 R CA 0.902 57.032 56.100 0.050 0.000 1.142 171 R CB 0.392 30.768 30.300 0.126 0.000 1.027 171 R HN 1.236 nan 8.270 nan 0.000 0.465 172 G N 0.530 109.315 108.800 -0.025 0.000 2.504 172 G HA2 0.011 3.968 3.960 -0.004 0.000 0.257 172 G HA3 0.011 3.968 3.960 -0.004 0.000 0.257 172 G C -0.197 174.573 174.900 -0.217 0.000 1.451 172 G CA -0.094 44.923 45.100 -0.139 0.000 1.059 172 G HN 0.833 nan 8.290 nan 0.000 0.550 173 N N -2.334 116.108 118.700 -0.429 0.000 2.167 173 N HA 0.079 4.817 4.740 -0.004 0.000 0.234 173 N C -0.717 174.322 175.510 -0.785 0.000 1.312 173 N CA -0.224 52.503 53.050 -0.538 0.000 0.861 173 N CB 0.689 39.198 38.487 0.036 0.000 1.217 173 N HN 0.192 nan 8.380 nan 0.000 0.504 174 V N 1.908 121.190 119.914 -1.054 0.000 2.334 174 V HA 0.446 4.563 4.120 -0.004 0.000 0.267 174 V C -1.154 174.433 176.094 -0.845 0.000 1.040 174 V CA -0.352 61.308 62.300 -1.066 0.000 0.866 174 V CB -0.423 30.461 31.823 -1.565 0.000 1.019 174 V HN 0.047 nan 8.190 nan 0.000 0.468 175 F N 6.866 126.779 119.950 -0.061 0.000 2.434 175 F HA 0.777 5.301 4.527 -0.005 0.000 0.355 175 F C -0.100 175.697 175.800 -0.005 0.000 1.115 175 F CA -1.016 56.972 58.000 -0.020 0.000 1.010 175 F CB 1.284 40.327 39.000 0.071 0.000 1.234 175 F HN 0.335 nan 8.300 nan 0.000 0.439 176 L N 0.767 122.054 121.223 0.107 0.000 2.409 176 L HA 0.724 5.061 4.340 -0.004 0.000 0.255 176 L C -2.394 174.511 176.870 0.058 0.000 1.027 176 L CA -2.294 52.595 54.840 0.082 0.000 0.834 176 L CB 1.323 43.412 42.059 0.050 0.000 1.426 176 L HN -0.065 nan 8.230 nan 0.000 0.411 177 P HA -0.074 nan 4.420 nan 0.000 0.218 177 P C 0.910 178.223 177.300 0.023 0.000 1.146 177 P CA 1.166 64.287 63.100 0.035 0.000 0.813 177 P CB 0.225 31.943 31.700 0.031 0.000 0.778 178 S N -1.817 113.894 115.700 0.017 0.000 2.577 178 S HA 0.081 4.548 4.470 -0.004 0.000 0.219 178 S C 0.865 175.462 174.600 -0.006 0.000 0.962 178 S CA 0.190 58.396 58.200 0.009 0.000 0.921 178 S CB -0.515 62.694 63.200 0.015 0.000 0.789 178 S HN 0.327 nan 8.310 nan 0.000 0.497 179 T N -0.255 114.285 114.554 -0.024 0.000 2.942 179 T HA 0.456 4.804 4.350 -0.004 0.000 0.289 179 T C -0.107 174.578 174.700 -0.024 0.000 1.044 179 T CA -0.758 61.303 62.100 -0.065 0.000 1.023 179 T CB 1.726 70.472 68.868 -0.204 0.000 1.123 179 T HN 0.027 nan 8.240 nan 0.000 0.512 180 D N -1.129 119.251 120.400 -0.033 0.000 2.369 180 D HA 0.227 4.865 4.640 -0.004 0.000 0.211 180 D C 1.538 177.873 176.300 0.058 0.000 1.077 180 D CA 0.276 54.282 54.000 0.010 0.000 0.842 180 D CB -0.566 40.230 40.800 -0.005 0.000 0.947 180 D HN 1.253 nan 8.370 nan 0.000 0.509 181 G N 0.544 109.365 108.800 0.035 0.000 2.148 181 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.254 181 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.254 181 G C 1.021 175.910 174.900 -0.017 0.000 0.981 181 G CA 0.969 46.139 45.100 0.115 0.000 0.670 181 G HN 0.625 nan 8.290 nan 0.000 0.528 182 T N -2.941 111.563 114.554 -0.084 0.000 3.060 182 T HA 0.669 5.016 4.350 -0.004 0.000 0.249 182 T C 1.178 175.791 174.700 -0.145 0.000 1.079 182 T CA 1.380 63.429 62.100 -0.084 0.000 1.013 182 T CB 0.585 69.418 68.868 -0.057 0.000 0.975 182 T HN 1.598 nan 8.240 nan 0.000 0.518 183 A N 1.172 123.850 122.820 -0.238 0.000 2.295 183 A HA 0.645 4.963 4.320 -0.004 0.000 0.318 183 A C 0.088 177.477 177.584 -0.324 0.000 1.134 183 A CA -0.735 51.151 52.037 -0.251 0.000 0.827 183 A CB 0.854 19.692 19.000 -0.270 0.000 1.136 183 A HN 0.309 nan 8.150 nan 0.000 0.493 184 E N 1.051 121.130 120.200 -0.201 0.000 2.214 184 E HA 0.154 4.502 4.350 -0.004 0.000 0.274 184 E C -0.078 176.471 176.600 -0.085 0.000 0.977 184 E CA -0.634 55.676 56.400 -0.150 0.000 0.827 184 E CB 0.846 30.509 29.700 -0.062 0.000 1.130 184 E HN 0.737 nan 8.360 nan 0.000 0.394 185 W N 3.054 124.315 121.300 -0.066 0.000 2.358 185 W HA -0.172 4.486 4.660 -0.004 0.000 0.303 185 W C 1.805 178.382 176.519 0.096 0.000 1.208 185 W CA 0.995 58.350 57.345 0.016 0.000 1.274 185 W CB 0.001 29.547 29.460 0.144 0.000 1.138 185 W HN 0.565 nan 8.180 nan 0.000 0.515 186 N N -0.014 118.904 118.700 0.363 0.000 2.149 186 N HA -0.175 4.563 4.740 -0.004 0.000 0.188 186 N C 1.500 177.178 175.510 0.281 0.000 1.019 186 N CA 1.631 54.868 53.050 0.313 0.000 0.857 186 N CB -0.656 37.936 38.487 0.176 0.000 0.997 186 N HN 0.049 nan 8.380 nan 0.000 0.426 187 I N -0.228 120.473 120.570 0.218 0.000 2.233 187 I HA -0.211 3.957 4.170 -0.004 0.000 0.243 187 I C 2.074 178.296 176.117 0.175 0.000 1.093 187 I CA 0.796 62.216 61.300 0.201 0.000 1.380 187 I CB -1.448 36.648 38.000 0.160 0.000 1.067 187 I HN 0.109 nan 8.210 nan 0.000 0.413 188 Y N 0.361 120.635 120.300 -0.043 0.000 2.256 188 Y HA -0.293 4.255 4.550 -0.004 0.000 0.288 188 Y C 2.593 178.454 175.900 -0.064 0.000 1.155 188 Y CA 1.402 59.400 58.100 -0.171 0.000 1.203 188 Y CB -0.544 37.625 38.460 -0.485 0.000 0.980 188 Y HN 0.184 nan 8.280 nan 0.000 0.530 189 W N 1.275 122.514 121.300 -0.100 0.000 2.342 189 W HA -0.157 4.500 4.660 -0.005 0.000 0.297 189 W C 0.220 176.668 176.519 -0.119 0.000 1.213 189 W CA 2.115 59.389 57.345 -0.119 0.000 1.251 189 W CB 0.119 29.601 29.460 0.037 0.000 1.136 189 W HN 0.122 nan 8.180 nan 0.000 0.526 190 D N -2.602 117.895 120.400 0.162 0.000 2.527 190 D HA 0.152 4.790 4.640 -0.004 0.000 0.242 190 D C -2.130 174.207 176.300 0.062 0.000 1.285 190 D CA -1.606 52.420 54.000 0.044 0.000 0.886 190 D CB 0.821 41.745 40.800 0.208 0.000 1.402 190 D HN -0.186 nan 8.370 nan 0.000 0.528 191 P HA -0.062 nan 4.420 nan 0.000 0.216 191 P C 1.272 178.603 177.300 0.053 0.000 1.153 191 P CA 1.440 64.556 63.100 0.026 0.000 0.848 191 P CB 0.348 32.031 31.700 -0.029 0.000 0.787 192 A N -0.699 122.133 122.820 0.020 0.000 1.933 192 A HA -0.177 4.141 4.320 -0.004 0.000 0.218 192 A C 2.363 179.984 177.584 0.061 0.000 1.175 192 A CA 2.161 54.218 52.037 0.033 0.000 0.628 192 A CB -1.570 17.434 19.000 0.006 0.000 0.814 192 A HN 0.114 nan 8.150 nan 0.000 0.444 193 S N -0.258 115.485 115.700 0.072 0.000 2.368 193 S HA -0.026 4.442 4.470 -0.004 0.000 0.225 193 S C 2.309 176.961 174.600 0.086 0.000 1.030 193 S CA 1.125 59.378 58.200 0.087 0.000 0.999 193 S CB -0.441 62.831 63.200 0.120 0.000 0.844 193 S HN 0.799 nan 8.310 nan 0.000 0.459 194 A N 1.629 124.523 122.820 0.123 0.000 1.933 194 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 194 A C 2.007 179.735 177.584 0.240 0.000 1.175 194 A CA 1.902 54.038 52.037 0.165 0.000 0.628 194 A CB -0.521 18.653 19.000 0.289 0.000 0.814 194 A HN 0.488 nan 8.150 nan 0.000 0.444 195 K N -0.886 119.639 120.400 0.208 0.000 2.057 195 K HA -0.137 4.180 4.320 -0.004 0.000 0.207 195 K C 1.993 178.692 176.600 0.164 0.000 1.049 195 K CA 1.866 58.281 56.287 0.214 0.000 0.931 195 K CB -0.345 32.239 32.500 0.140 0.000 0.714 195 K HN 0.428 nan 8.250 nan 0.000 0.440 196 T N 0.510 115.121 114.554 0.095 0.000 2.746 196 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 196 T C 1.814 176.533 174.700 0.032 0.000 1.039 196 T CA 1.497 63.630 62.100 0.054 0.000 1.142 196 T CB -0.112 68.778 68.868 0.036 0.000 0.866 196 T HN 0.011 nan 8.240 nan 0.000 0.444 197 V N 0.557 120.463 119.914 -0.013 0.000 2.307 197 V HA -0.071 4.046 4.120 -0.004 0.000 0.245 197 V C 2.087 178.108 176.094 -0.122 0.000 1.045 197 V CA 1.527 63.760 62.300 -0.112 0.000 1.024 197 V CB -0.711 30.956 31.823 -0.258 0.000 0.651 197 V HN 0.388 nan 8.190 nan 0.000 0.449 198 F N 1.298 121.296 119.950 0.081 0.000 2.365 198 F HA 0.069 4.594 4.527 -0.003 0.000 0.300 198 F C 2.213 178.045 175.800 0.054 0.000 1.090 198 F CA 1.230 59.285 58.000 0.092 0.000 1.408 198 F CB -0.820 38.255 39.000 0.125 0.000 1.060 198 F HN 0.223 nan 8.300 nan 0.000 0.534 199 G N -1.815 107.077 108.800 0.153 0.000 3.189 199 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.225 199 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.225 199 G C -0.070 174.730 174.900 -0.168 0.000 1.159 199 G CA -0.077 44.944 45.100 -0.131 0.000 0.763 199 G HN 0.299 nan 8.290 nan 0.000 0.549 200 C N 3.281 122.545 119.300 -0.060 0.000 2.464 200 C HA 0.504 4.961 4.460 -0.004 0.000 0.370 200 C C -1.617 173.344 174.990 -0.050 0.000 1.267 200 C CA -2.429 56.566 59.018 -0.040 0.000 1.781 200 C CB 0.544 28.291 27.740 0.011 0.000 2.431 200 C HN 0.268 nan 8.230 nan 0.000 0.556 201 P HA 0.266 nan 4.420 nan 0.000 0.272 201 P C 0.576 177.873 177.300 -0.005 0.000 1.223 201 P CA 1.132 64.205 63.100 -0.045 0.000 0.784 201 P CB 0.529 32.201 31.700 -0.047 0.000 0.923 202 G N 0.319 109.124 108.800 0.008 0.000 2.198 202 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.260 202 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.260 202 G C -0.495 174.419 174.900 0.023 0.000 1.025 202 G CA 0.255 45.366 45.100 0.019 0.000 0.769 202 G HN 0.636 nan 8.290 nan 0.000 0.507 203 L N -0.244 121.000 121.223 0.035 0.000 2.376 203 L HA 0.725 5.062 4.340 -0.004 0.000 0.275 203 L C 0.286 177.201 176.870 0.075 0.000 0.987 203 L CA -1.302 53.562 54.840 0.040 0.000 0.828 203 L CB 1.469 43.556 42.059 0.047 0.000 1.249 203 L HN 0.245 nan 8.230 nan 0.000 0.409 204 R N 4.620 125.167 120.500 0.078 0.000 2.298 204 R HA 0.514 4.852 4.340 -0.004 0.000 0.310 204 R C -0.842 175.546 176.300 0.146 0.000 1.068 204 R CA -0.259 55.924 56.100 0.138 0.000 0.957 204 R CB 0.470 30.820 30.300 0.084 0.000 1.003 204 R HN 0.697 nan 8.270 nan 0.000 0.454 205 R N 4.710 125.349 120.500 0.231 0.000 2.561 205 R HA 0.445 4.782 4.340 -0.004 0.000 0.297 205 R C -0.761 175.706 176.300 0.277 0.000 0.969 205 R CA -0.857 55.365 56.100 0.205 0.000 0.879 205 R CB 1.707 32.118 30.300 0.185 0.000 1.178 205 R HN 0.451 nan 8.270 nan 0.000 0.445 206 I N 3.471 124.158 120.570 0.194 0.000 2.404 206 I HA 0.379 4.547 4.170 -0.004 0.000 0.293 206 I C -0.115 176.077 176.117 0.125 0.000 0.992 206 I CA -0.575 60.800 61.300 0.125 0.000 1.149 206 I CB 1.648 39.652 38.000 0.007 0.000 1.315 206 I HN 0.651 nan 8.210 nan 0.000 0.446 207 M N 6.433 126.058 119.600 0.041 0.000 2.134 207 M HA 0.443 4.921 4.480 -0.004 0.000 0.310 207 M C -1.778 174.452 176.300 -0.117 0.000 0.966 207 M CA -0.487 54.869 55.300 0.095 0.000 0.922 207 M CB 1.254 33.945 32.600 0.151 0.000 1.537 207 M HN 0.342 nan 8.290 nan 0.000 0.424 208 F N 3.845 123.798 119.950 0.006 0.000 2.384 208 F HA 0.271 4.797 4.527 -0.003 0.000 0.359 208 F C 0.881 176.695 175.800 0.023 0.000 1.143 208 F CA -0.225 57.769 58.000 -0.009 0.000 1.216 208 F CB 0.647 39.638 39.000 -0.014 0.000 1.512 208 F HN 0.582 nan 8.300 nan 0.000 0.573 209 S N 2.112 117.837 115.700 0.043 0.000 2.686 209 S HA 0.382 4.850 4.470 -0.004 0.000 0.270 209 S C 1.235 175.860 174.600 0.042 0.000 1.194 209 S CA -0.861 57.359 58.200 0.034 0.000 0.990 209 S CB 0.925 64.101 63.200 -0.040 0.000 1.029 209 S HN 0.580 nan 8.310 nan 0.000 0.560 210 L N 0.358 121.592 121.223 0.019 0.000 2.265 210 L HA -0.128 4.209 4.340 -0.004 0.000 0.215 210 L C 1.849 178.692 176.870 -0.045 0.000 1.117 210 L CA 1.318 56.157 54.840 -0.000 0.000 0.782 210 L CB -1.141 40.906 42.059 -0.020 0.000 0.914 210 L HN 0.684 nan 8.230 nan 0.000 0.441 211 D N -0.015 120.358 120.400 -0.045 0.000 2.149 211 D HA -0.216 4.422 4.640 -0.004 0.000 0.194 211 D C 2.272 178.544 176.300 -0.047 0.000 1.001 211 D CA 1.900 55.868 54.000 -0.053 0.000 0.849 211 D CB -0.034 40.725 40.800 -0.068 0.000 0.939 211 D HN 0.417 nan 8.370 nan 0.000 0.449 212 S N -0.973 114.707 115.700 -0.034 0.000 2.460 212 S HA -0.073 4.394 4.470 -0.004 0.000 0.226 212 S C 2.043 176.663 174.600 0.034 0.000 1.057 212 S CA 0.920 59.121 58.200 0.002 0.000 0.948 212 S CB -0.730 62.460 63.200 -0.016 0.000 0.822 212 S HN 0.342 nan 8.310 nan 0.000 0.512 213 T N 0.580 115.160 114.554 0.044 0.000 3.007 213 T HA 0.036 4.383 4.350 -0.004 0.000 0.270 213 T C 1.461 176.048 174.700 -0.188 0.000 1.107 213 T CA 1.043 63.135 62.100 -0.014 0.000 1.118 213 T CB -0.703 68.237 68.868 0.119 0.000 0.889 213 T HN 0.244 nan 8.240 nan 0.000 0.506 214 N N 2.000 120.560 118.700 -0.234 0.000 2.443 214 N HA -0.059 4.678 4.740 -0.004 0.000 0.184 214 N C 1.979 177.495 175.510 0.009 0.000 1.037 214 N CA 1.601 54.472 53.050 -0.299 0.000 0.896 214 N CB -0.560 37.816 38.487 -0.184 0.000 0.959 214 N HN 0.830 nan 8.380 nan 0.000 0.442 215 T N -2.533 112.027 114.554 0.010 0.000 3.118 215 T HA 0.035 4.383 4.350 -0.004 0.000 0.260 215 T C 0.992 175.724 174.700 0.052 0.000 1.139 215 T CA 0.269 62.394 62.100 0.043 0.000 1.085 215 T CB -0.343 68.546 68.868 0.036 0.000 0.934 215 T HN 0.001 nan 8.240 nan 0.000 0.518 216 V N -0.877 119.074 119.914 0.063 0.000 2.572 216 V HA 0.495 4.613 4.120 -0.004 0.000 0.274 216 V C -2.946 173.111 176.094 -0.062 0.000 1.075 216 V CA -2.808 59.499 62.300 0.011 0.000 1.237 216 V CB 0.117 31.922 31.823 -0.030 0.000 1.517 216 V HN 0.083 nan 8.190 nan 0.000 0.616 217 P HA 0.142 nan 4.420 nan 0.000 0.269 217 P C -0.037 176.986 177.300 -0.463 0.000 1.209 217 P CA 0.349 63.100 63.100 -0.580 0.000 0.776 217 P CB 1.828 33.216 31.700 -0.520 0.000 0.876 218 V N 5.134 124.700 119.914 -0.581 0.000 2.389 218 V HA 0.237 4.355 4.120 -0.004 0.000 0.264 218 V C 1.016 176.915 176.094 -0.324 0.000 1.049 218 V CA 0.001 61.981 62.300 -0.533 0.000 0.932 218 V CB -0.350 31.001 31.823 -0.786 0.000 1.011 218 V HN 0.487 nan 8.190 nan 0.000 0.475 219 R N 2.852 123.252 120.500 -0.167 0.000 2.740 219 R HA 0.444 4.781 4.340 -0.004 0.000 0.282 219 R C 0.959 177.271 176.300 0.020 0.000 0.969 219 R CA -0.693 55.359 56.100 -0.080 0.000 0.918 219 R CB 1.938 32.197 30.300 -0.068 0.000 1.175 219 R HN 0.607 nan 8.270 nan 0.000 0.464 220 S N 2.126 117.833 115.700 0.012 0.000 2.365 220 S HA -0.115 4.352 4.470 -0.004 0.000 0.225 220 S C -1.084 173.557 174.600 0.067 0.000 1.039 220 S CA 1.588 59.812 58.200 0.041 0.000 1.033 220 S CB -0.728 62.486 63.200 0.024 0.000 0.887 220 S HN 0.539 nan 8.310 nan 0.000 0.447 221 P HA -0.117 nan 4.420 nan 0.000 0.215 221 P C 1.267 178.628 177.300 0.101 0.000 1.157 221 P CA 0.977 64.117 63.100 0.067 0.000 0.868 221 P CB -0.098 31.637 31.700 0.057 0.000 0.788 222 Y N 0.565 120.879 120.300 0.023 0.000 2.145 222 Y HA -0.205 4.343 4.550 -0.004 0.000 0.286 222 Y C 2.088 178.083 175.900 0.158 0.000 1.145 222 Y CA 1.357 59.486 58.100 0.048 0.000 1.148 222 Y CB -1.095 37.395 38.460 0.050 0.000 0.981 222 Y HN -0.302 nan 8.280 nan 0.000 0.507 223 V N 0.805 120.828 119.914 0.182 0.000 2.332 223 V HA -0.363 3.754 4.120 -0.004 0.000 0.248 223 V C 2.198 178.406 176.094 0.190 0.000 1.055 223 V CA 2.355 64.807 62.300 0.254 0.000 1.038 223 V CB -0.787 31.167 31.823 0.218 0.000 0.651 223 V HN 0.480 nan 8.190 nan 0.000 0.450 224 Q N -0.564 119.283 119.800 0.079 0.000 2.364 224 Q HA -0.155 4.183 4.340 -0.004 0.000 0.209 224 Q C 2.379 178.368 176.000 -0.019 0.000 0.977 224 Q CA 0.924 56.752 55.803 0.042 0.000 0.885 224 Q CB -0.189 28.563 28.738 0.024 0.000 0.941 224 Q HN 0.607 nan 8.270 nan 0.000 0.464 225 R N -0.394 120.025 120.500 -0.136 0.000 2.193 225 R HA -0.098 4.240 4.340 -0.004 0.000 0.229 225 R C 1.580 177.671 176.300 -0.349 0.000 1.110 225 R CA 0.846 56.781 56.100 -0.276 0.000 0.988 225 R CB -0.146 29.903 30.300 -0.417 0.000 0.871 225 R HN 0.264 nan 8.270 nan 0.000 0.458 226 F N 0.126 119.966 119.950 -0.184 0.000 2.365 226 F HA -0.027 4.497 4.527 -0.004 0.000 0.300 226 F C 2.487 178.249 175.800 -0.062 0.000 1.090 226 F CA 1.112 59.036 58.000 -0.128 0.000 1.408 226 F CB -0.543 38.380 39.000 -0.129 0.000 1.060 226 F HN 0.119 nan 8.300 nan 0.000 0.534 227 G N -0.208 108.639 108.800 0.079 0.000 2.470 227 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.220 227 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.220 227 G C 1.432 176.341 174.900 0.016 0.000 1.121 227 G CA 0.550 45.676 45.100 0.043 0.000 0.766 227 G HN 0.375 nan 8.290 nan 0.000 0.553 228 E N -0.184 120.004 120.200 -0.019 0.000 2.409 228 E HA -0.032 4.316 4.350 -0.004 0.000 0.198 228 E C 1.429 178.050 176.600 0.035 0.000 1.024 228 E CA 0.479 56.868 56.400 -0.018 0.000 0.861 228 E CB 0.082 29.743 29.700 -0.066 0.000 0.788 228 E HN 0.524 nan 8.360 nan 0.000 0.521 229 Q N -0.307 119.539 119.800 0.078 0.000 2.115 229 Q HA 0.054 4.391 4.340 -0.004 0.000 0.249 229 Q C 0.812 176.960 176.000 0.245 0.000 0.830 229 Q CA 0.039 55.984 55.803 0.238 0.000 1.104 229 Q CB 0.993 29.834 28.738 0.172 0.000 1.207 229 Q HN 0.191 nan 8.270 nan 0.000 0.464 230 T N -2.849 111.760 114.554 0.092 0.000 3.113 230 T HA -0.010 4.338 4.350 -0.004 0.000 0.263 230 T C 1.222 175.886 174.700 -0.060 0.000 1.143 230 T CA 0.521 62.641 62.100 0.034 0.000 1.090 230 T CB -0.042 68.829 68.868 0.005 0.000 0.922 230 T HN 0.176 nan 8.240 nan 0.000 0.521 231 N N 0.579 119.172 118.700 -0.179 0.000 2.550 231 N HA 0.053 4.790 4.740 -0.004 0.000 0.186 231 N C -0.801 174.303 175.510 -0.676 0.000 1.110 231 N CA 0.581 53.351 53.050 -0.466 0.000 0.912 231 N CB -0.056 38.036 38.487 -0.657 0.000 0.968 231 N HN 0.467 nan 8.380 nan 0.000 0.448 232 F N 0.077 120.015 119.950 -0.021 0.000 2.449 232 F HA 0.323 4.848 4.527 -0.004 0.000 0.342 232 F C 1.406 177.191 175.800 -0.024 0.000 1.127 232 F CA -0.745 57.242 58.000 -0.021 0.000 0.975 232 F CB 1.230 40.221 39.000 -0.016 0.000 1.146 232 F HN -0.270 nan 8.300 nan 0.000 0.444 233 L N 2.547 123.832 121.223 0.102 0.000 2.079 233 L HA -0.229 4.108 4.340 -0.004 0.000 0.210 233 L C 2.088 178.976 176.870 0.031 0.000 1.081 233 L CA 1.390 56.251 54.840 0.035 0.000 0.752 233 L CB -0.433 41.629 42.059 0.005 0.000 0.896 233 L HN 0.672 nan 8.230 nan 0.000 0.433 234 L N -1.239 120.021 121.223 0.062 0.000 2.201 234 L HA -0.138 4.199 4.340 -0.004 0.000 0.212 234 L C 2.546 179.414 176.870 -0.003 0.000 1.105 234 L CA 0.722 55.564 54.840 0.003 0.000 0.775 234 L CB -0.420 41.638 42.059 -0.001 0.000 0.913 234 L HN 0.198 nan 8.230 nan 0.000 0.440 235 S N -0.061 115.700 115.700 0.102 0.000 2.395 235 S HA 0.017 4.485 4.470 -0.004 0.000 0.225 235 S C 1.967 176.598 174.600 0.052 0.000 1.027 235 S CA 0.654 58.956 58.200 0.170 0.000 0.965 235 S CB -0.020 63.361 63.200 0.301 0.000 0.812 235 S HN 0.273 nan 8.310 nan 0.000 0.482 236 I N 1.259 121.848 120.570 0.031 0.000 2.208 236 I HA -0.195 3.972 4.170 -0.004 0.000 0.245 236 I C 2.314 178.372 176.117 -0.098 0.000 1.097 236 I CA 0.888 62.174 61.300 -0.023 0.000 1.363 236 I CB -0.318 37.670 38.000 -0.021 0.000 1.051 236 I HN 0.258 nan 8.210 nan 0.000 0.413 237 L N 0.502 121.654 121.223 -0.119 0.000 1.988 237 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 237 L C 2.391 179.090 176.870 -0.284 0.000 1.071 237 L CA 1.861 56.596 54.840 -0.176 0.000 0.744 237 L CB -0.588 41.376 42.059 -0.159 0.000 0.893 237 L HN -0.043 nan 8.230 nan 0.000 0.433 238 V N 0.266 119.948 119.914 -0.387 0.000 2.358 238 V HA -0.172 3.946 4.120 -0.004 0.000 0.246 238 V C 2.615 178.187 176.094 -0.870 0.000 1.047 238 V CA 1.738 63.624 62.300 -0.691 0.000 1.035 238 V CB -1.560 29.796 31.823 -0.778 0.000 0.658 238 V HN 0.648 nan 8.190 nan 0.000 0.452 239 G N -0.587 107.729 108.800 -0.807 0.000 2.422 239 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.218 239 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.218 239 G C 1.695 176.458 174.900 -0.228 0.000 1.146 239 G CA 1.522 46.280 45.100 -0.570 0.000 0.769 239 G HN 0.463 nan 8.290 nan 0.000 0.547 240 T N 1.304 115.745 114.554 -0.187 0.000 2.746 240 T HA -0.091 4.256 4.350 -0.004 0.000 0.267 240 T C 2.531 177.175 174.700 -0.094 0.000 1.039 240 T CA 1.365 63.400 62.100 -0.108 0.000 1.142 240 T CB -0.201 68.606 68.868 -0.102 0.000 0.866 240 T HN 0.194 nan 8.240 nan 0.000 0.444 241 M N -0.742 118.761 119.600 -0.160 0.000 2.132 241 M HA -0.050 4.428 4.480 -0.004 0.000 0.263 241 M C 2.245 178.593 176.300 0.081 0.000 1.065 241 M CA 1.691 56.934 55.300 -0.095 0.000 1.122 241 M CB -0.439 32.043 32.600 -0.196 0.000 1.365 241 M HN 0.393 nan 8.290 nan 0.000 0.411 242 W N 0.111 121.286 121.300 -0.209 0.000 2.363 242 W HA -0.146 4.511 4.660 -0.004 0.000 0.296 242 W C 2.559 178.992 176.519 -0.143 0.000 1.212 242 W CA 0.363 57.599 57.345 -0.182 0.000 1.260 242 W CB -0.133 29.229 29.460 -0.163 0.000 1.131 242 W HN 0.256 nan 8.180 nan 0.000 0.530 243 A N -0.181 122.714 122.820 0.124 0.000 2.070 243 A HA -0.184 4.134 4.320 -0.004 0.000 0.220 243 A C 1.755 179.364 177.584 0.042 0.000 1.159 243 A CA 1.201 53.275 52.037 0.062 0.000 0.656 243 A CB -0.661 18.358 19.000 0.032 0.000 0.800 243 A HN 0.292 nan 8.150 nan 0.000 0.453 244 M N -0.662 118.953 119.600 0.025 0.000 2.628 244 M HA -0.003 4.475 4.480 -0.004 0.000 0.232 244 M C 1.061 177.392 176.300 0.051 0.000 1.128 244 M CA 0.511 55.822 55.300 0.018 0.000 1.040 244 M CB -0.047 32.550 32.600 -0.005 0.000 1.608 244 M HN 0.776 nan 8.290 nan 0.000 0.507 245 C N -3.613 115.664 119.300 -0.038 0.000 3.626 245 C HA 0.266 4.724 4.460 -0.004 0.000 0.276 245 C C 1.981 176.848 174.990 -0.205 0.000 1.694 245 C CA -0.121 58.761 59.018 -0.227 0.000 1.785 245 C CB -1.603 25.580 27.740 -0.928 0.000 3.152 245 C HN 0.487 nan 8.230 nan 0.000 0.571 246 T N -1.444 113.088 114.554 -0.037 0.000 3.118 246 T HA -0.095 4.252 4.350 -0.004 0.000 0.260 246 T C 1.192 175.872 174.700 -0.034 0.000 1.139 246 T CA 1.745 63.806 62.100 -0.065 0.000 1.085 246 T CB -0.908 67.954 68.868 -0.009 0.000 0.934 246 T HN 0.905 nan 8.240 nan 0.000 0.518 247 H N -1.716 117.324 119.070 -0.049 0.000 2.553 247 H HA 0.390 4.944 4.556 -0.004 0.000 0.265 247 H C 1.871 177.201 175.328 0.004 0.000 0.964 247 H CA -0.026 56.012 56.048 -0.016 0.000 1.156 247 H CB -0.940 28.823 29.762 0.002 0.000 1.411 247 H HN 0.305 nan 8.280 nan 0.000 0.558 248 C N 0.906 119.763 119.300 -0.738 0.000 2.422 248 C HA -0.106 4.352 4.460 -0.004 0.000 0.279 248 C C 2.629 177.524 174.990 -0.159 0.000 1.305 248 C CA 1.226 59.959 59.018 -0.475 0.000 1.757 248 C CB -0.321 27.237 27.740 -0.302 0.000 1.962 248 C HN 0.697 nan 8.230 nan 0.000 0.499 249 E N 0.982 121.095 120.200 -0.146 0.000 2.204 249 E HA -0.101 4.246 4.350 -0.004 0.000 0.194 249 E C 2.018 178.605 176.600 -0.022 0.000 0.989 249 E CA 0.909 57.264 56.400 -0.075 0.000 0.824 249 E CB -0.208 29.426 29.700 -0.110 0.000 0.756 249 E HN 0.649 nan 8.360 nan 0.000 0.477 250 L N 0.172 121.388 121.223 -0.012 0.000 2.131 250 L HA -0.154 4.183 4.340 -0.004 0.000 0.210 250 L C 2.577 179.480 176.870 0.055 0.000 1.092 250 L CA 0.761 55.620 54.840 0.031 0.000 0.759 250 L CB -0.347 41.748 42.059 0.060 0.000 0.903 250 L HN 0.139 nan 8.230 nan 0.000 0.435 251 L N -0.883 120.379 121.223 0.066 0.000 2.209 251 L HA -0.014 4.324 4.340 -0.004 0.000 0.207 251 L C 0.820 177.750 176.870 0.100 0.000 1.094 251 L CA 0.697 55.599 54.840 0.103 0.000 0.790 251 L CB -0.020 42.127 42.059 0.147 0.000 0.932 251 L HN 0.156 nan 8.230 nan 0.000 0.447 252 R N 0.569 121.122 120.500 0.087 0.000 2.472 252 R HA 0.173 4.510 4.340 -0.004 0.000 0.294 252 R C -1.077 175.264 176.300 0.067 0.000 1.243 252 R CA -0.489 55.672 56.100 0.101 0.000 1.023 252 R CB 1.216 31.618 30.300 0.171 0.000 1.157 252 R HN -0.074 nan 8.270 nan 0.000 0.530 253 D N 0.937 121.363 120.400 0.044 0.000 2.533 253 D HA 0.036 4.674 4.640 -0.004 0.000 0.236 253 D C 1.321 177.642 176.300 0.035 0.000 1.137 253 D CA 2.019 56.035 54.000 0.027 0.000 0.867 253 D CB 0.616 41.426 40.800 0.017 0.000 1.170 253 D HN 0.716 nan 8.370 nan 0.000 0.474 254 G N 3.809 112.628 108.800 0.032 0.000 2.180 254 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.263 254 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.263 254 G C 0.486 175.459 174.900 0.121 0.000 0.989 254 G CA 0.581 45.714 45.100 0.056 0.000 0.692 254 G HN 0.733 nan 8.290 nan 0.000 0.526 255 D N -0.747 119.730 120.400 0.129 0.000 2.997 255 D HA 0.481 5.119 4.640 -0.004 0.000 0.362 255 D C 1.231 177.654 176.300 0.205 0.000 1.298 255 D CA 0.733 54.883 54.000 0.249 0.000 0.756 255 D CB -0.344 40.623 40.800 0.278 0.000 1.216 255 D HN 0.430 nan 8.370 nan 0.000 0.496 256 G N -0.317 108.493 108.800 0.017 0.000 2.546 256 G HA2 0.208 4.165 3.960 -0.004 0.000 0.239 256 G HA3 0.208 4.165 3.960 -0.004 0.000 0.239 256 G C -0.687 174.102 174.900 -0.185 0.000 1.476 256 G CA -0.428 44.597 45.100 -0.125 0.000 1.064 256 G HN 0.260 nan 8.290 nan 0.000 0.561 257 Y N -0.847 119.154 120.300 -0.499 0.000 2.310 257 Y HA 0.566 5.114 4.550 -0.004 0.000 0.326 257 Y C -0.686 174.509 175.900 -1.176 0.000 1.151 257 Y CA -0.260 57.457 58.100 -0.638 0.000 1.195 257 Y CB 1.124 39.325 38.460 -0.433 0.000 1.210 257 Y HN 0.338 nan 8.280 nan 0.000 0.483 258 Y N 1.335 120.607 120.300 -1.712 0.000 2.602 258 Y HA 0.563 5.111 4.550 -0.004 0.000 0.342 258 Y C 0.094 175.345 175.900 -1.081 0.000 1.029 258 Y CA -1.237 56.026 58.100 -1.395 0.000 1.080 258 Y CB 1.791 39.242 38.460 -1.682 0.000 1.284 258 Y HN 0.615 nan 8.280 nan 0.000 0.485 259 A N 1.999 124.558 122.820 -0.434 0.000 3.033 259 A HA 0.054 4.371 4.320 -0.004 0.000 0.250 259 A C 0.765 178.390 177.584 0.068 0.000 1.633 259 A CA -0.408 51.598 52.037 -0.051 0.000 1.290 259 A CB -1.043 18.088 19.000 0.220 0.000 1.048 259 A HN 0.917 nan 8.150 nan 0.000 0.648 260 W N 0.107 121.432 121.300 0.043 0.000 2.315 260 W HA -0.174 4.484 4.660 -0.005 0.000 0.323 260 W C 0.864 177.361 176.519 -0.037 0.000 1.233 260 W CA 1.699 59.030 57.345 -0.023 0.000 1.267 260 W CB -0.667 28.758 29.460 -0.058 0.000 1.160 260 W HN 0.503 nan 8.180 nan 0.000 0.474 261 D N -0.511 120.073 120.400 0.307 0.000 2.234 261 D HA 0.007 4.645 4.640 -0.004 0.000 0.205 261 D C 2.224 178.577 176.300 0.088 0.000 0.962 261 D CA 1.321 55.406 54.000 0.141 0.000 0.855 261 D CB -0.618 40.251 40.800 0.115 0.000 0.951 261 D HN -0.008 nan 8.370 nan 0.000 0.500 262 A N 0.763 123.705 122.820 0.203 0.000 1.898 262 A HA -0.095 4.223 4.320 -0.004 0.000 0.216 262 A C 2.098 179.709 177.584 0.045 0.000 1.181 262 A CA 0.766 52.958 52.037 0.259 0.000 0.620 262 A CB -0.643 18.732 19.000 0.625 0.000 0.819 262 A HN 0.228 nan 8.150 nan 0.000 0.442 263 L N -0.041 120.959 121.223 -0.372 0.000 2.046 263 L HA -0.118 4.219 4.340 -0.004 0.000 0.208 263 L C 2.443 178.906 176.870 -0.678 0.000 1.077 263 L CA 2.749 57.127 54.840 -0.769 0.000 0.747 263 L CB -0.978 40.647 42.059 -0.724 0.000 0.896 263 L HN 0.382 nan 8.230 nan 0.000 0.432 264 T N -0.136 114.032 114.554 -0.644 0.000 2.684 264 T HA -0.193 4.154 4.350 -0.004 0.000 0.267 264 T C 1.892 176.385 174.700 -0.345 0.000 1.036 264 T CA 1.517 63.149 62.100 -0.781 0.000 1.148 264 T CB -0.612 68.082 68.868 -0.291 0.000 0.863 264 T HN 0.528 nan 8.240 nan 0.000 0.436 265 A N 1.343 124.081 122.820 -0.137 0.000 1.930 265 A HA 0.219 4.537 4.320 -0.004 0.000 0.217 265 A C 2.644 180.242 177.584 0.023 0.000 1.175 265 A CA 1.702 53.726 52.037 -0.022 0.000 0.627 265 A CB -1.045 17.961 19.000 0.010 0.000 0.815 265 A HN 0.506 nan 8.150 nan 0.000 0.443 266 A N -1.382 121.465 122.820 0.046 0.000 1.940 266 A HA -0.166 4.151 4.320 -0.004 0.000 0.219 266 A C 2.106 179.771 177.584 0.136 0.000 1.176 266 A CA 1.682 53.807 52.037 0.146 0.000 0.631 266 A CB -0.815 18.388 19.000 0.338 0.000 0.814 266 A HN 0.747 nan 8.150 nan 0.000 0.446 267 Y N 0.601 120.870 120.300 -0.052 0.000 2.224 267 Y HA -0.183 4.364 4.550 -0.004 0.000 0.289 267 Y C 2.289 178.232 175.900 0.073 0.000 1.146 267 Y CA 1.887 60.023 58.100 0.060 0.000 1.182 267 Y CB -0.218 38.299 38.460 0.094 0.000 0.983 267 Y HN 0.078 nan 8.280 nan 0.000 0.524 268 V N -0.931 119.065 119.914 0.137 0.000 2.392 268 V HA -0.326 3.792 4.120 -0.004 0.000 0.249 268 V C 2.276 178.355 176.094 -0.023 0.000 1.059 268 V CA 1.763 64.096 62.300 0.056 0.000 1.051 268 V CB -0.867 30.999 31.823 0.071 0.000 0.658 268 V HN 0.355 nan 8.190 nan 0.000 0.455 269 V N -0.725 119.189 119.914 0.001 0.000 2.358 269 V HA -0.060 4.057 4.120 -0.004 0.000 0.246 269 V C 0.786 176.875 176.094 -0.007 0.000 1.047 269 V CA 1.741 64.043 62.300 0.002 0.000 1.035 269 V CB -0.215 31.623 31.823 0.025 0.000 0.658 269 V HN 0.620 nan 8.190 nan 0.000 0.452 270 D N -1.308 119.089 120.400 -0.005 0.000 2.613 270 D HA 0.159 4.797 4.640 -0.004 0.000 0.230 270 D C 0.808 177.037 176.300 -0.119 0.000 1.365 270 D CA -0.361 53.644 54.000 0.008 0.000 0.976 270 D CB 1.587 42.517 40.800 0.217 0.000 1.415 270 D HN 0.387 nan 8.370 nan 0.000 0.589 271 Q N 1.691 121.293 119.800 -0.330 0.000 2.437 271 Q HA -0.074 4.263 4.340 -0.004 0.000 0.210 271 Q C 1.464 177.375 176.000 -0.148 0.000 0.972 271 Q CA 1.264 56.705 55.803 -0.603 0.000 0.903 271 Q CB -0.332 28.066 28.738 -0.567 0.000 0.967 271 Q HN 0.318 nan 8.270 nan 0.000 0.486 272 K N 1.013 121.358 120.400 -0.092 0.000 2.442 272 K HA 0.020 4.337 4.320 -0.004 0.000 0.198 272 K C 1.883 178.442 176.600 -0.068 0.000 1.044 272 K CA 1.155 57.362 56.287 -0.134 0.000 0.948 272 K CB -0.860 31.441 32.500 -0.332 0.000 0.762 272 K HN 0.232 nan 8.250 nan 0.000 0.472 273 V N -0.232 119.784 119.914 0.170 0.000 2.453 273 V HA 0.040 4.157 4.120 -0.004 0.000 0.252 273 V C 1.227 177.529 176.094 0.347 0.000 1.068 273 V CA 1.551 64.073 62.300 0.370 0.000 1.070 273 V CB -0.545 31.561 31.823 0.472 0.000 0.664 273 V HN 0.846 nan 8.190 nan 0.000 0.461 274 A N -1.355 121.697 122.820 0.386 0.000 2.594 274 A HA 0.475 4.792 4.320 -0.004 0.000 0.296 274 A C -0.623 177.087 177.584 0.210 0.000 1.061 274 A CA -0.664 51.530 52.037 0.263 0.000 0.689 274 A CB 0.787 19.927 19.000 0.234 0.000 1.280 274 A HN 0.255 nan 8.150 nan 0.000 0.406 275 N N -0.615 118.141 118.700 0.093 0.000 2.424 275 N HA 0.528 5.266 4.740 -0.004 0.000 0.257 275 N C -0.311 175.211 175.510 0.020 0.000 1.250 275 N CA 0.062 53.152 53.050 0.067 0.000 0.946 275 N CB 1.224 39.732 38.487 0.035 0.000 1.175 275 N HN 0.770 nan 8.380 nan 0.000 0.477 276 V N -1.429 118.514 119.914 0.048 0.000 2.823 276 V HA 0.612 4.729 4.120 -0.004 0.000 0.312 276 V C -1.292 174.877 176.094 0.124 0.000 1.072 276 V CA -0.859 61.470 62.300 0.048 0.000 0.937 276 V CB 2.113 33.992 31.823 0.094 0.000 1.013 276 V HN 0.524 nan 8.190 nan 0.000 0.430 277 D N 3.554 124.006 120.400 0.085 0.000 2.787 277 D HA 0.592 5.230 4.640 -0.004 0.000 0.246 277 D C -2.972 173.297 176.300 -0.051 0.000 1.150 277 D CA -1.099 52.933 54.000 0.054 0.000 0.864 277 D CB 2.774 43.567 40.800 -0.011 0.000 1.481 277 D HN 0.598 nan 8.370 nan 0.000 0.509 278 P HA 0.133 nan 4.420 nan 0.000 0.276 278 P C -0.876 176.260 177.300 -0.273 0.000 1.243 278 P CA -0.251 62.549 63.100 -0.500 0.000 0.768 278 P CB 0.881 32.287 31.700 -0.489 0.000 0.856 279 V N 6.075 125.831 119.914 -0.263 0.000 2.686 279 V HA 0.354 4.472 4.120 -0.004 0.000 0.306 279 V C -2.366 173.656 176.094 -0.121 0.000 1.065 279 V CA -2.147 60.055 62.300 -0.163 0.000 0.894 279 V CB 2.548 34.281 31.823 -0.150 0.000 1.004 279 V HN 0.453 nan 8.190 nan 0.000 0.424 280 P HA 0.355 nan 4.420 nan 0.000 0.281 280 P C -0.984 176.249 177.300 -0.111 0.000 1.286 280 P CA -0.077 63.040 63.100 0.029 0.000 0.772 280 P CB 0.764 32.474 31.700 0.017 0.000 0.862 281 I N 3.612 124.190 120.570 0.012 0.000 2.339 281 I HA 0.333 4.501 4.170 -0.004 0.000 0.290 281 I C 0.524 176.600 176.117 -0.068 0.000 0.994 281 I CA -0.200 61.000 61.300 -0.166 0.000 1.191 281 I CB 1.418 39.165 38.000 -0.421 0.000 1.343 281 I HN 0.272 nan 8.210 nan 0.000 0.458 282 D N 5.206 125.476 120.400 -0.217 0.000 2.384 282 D HA 0.627 5.264 4.640 -0.004 0.000 0.250 282 D C -1.040 175.217 176.300 -0.072 0.000 1.029 282 D CA -0.337 53.607 54.000 -0.092 0.000 0.990 282 D CB 2.460 43.130 40.800 -0.217 0.000 1.175 282 D HN 0.125 nan 8.370 nan 0.000 0.532 283 V N 1.490 121.415 119.914 0.018 0.000 2.588 283 V HA 0.286 4.403 4.120 -0.004 0.000 0.304 283 V C -0.164 175.935 176.094 0.009 0.000 1.042 283 V CA -0.987 61.323 62.300 0.017 0.000 0.877 283 V CB 1.978 33.868 31.823 0.111 0.000 0.996 283 V HN 0.404 nan 8.190 nan 0.000 0.425 284 V N 5.659 125.565 119.914 -0.014 0.000 2.446 284 V HA 0.083 4.201 4.120 -0.004 0.000 0.276 284 V C 1.047 177.138 176.094 -0.006 0.000 1.030 284 V CA 0.700 62.991 62.300 -0.016 0.000 1.033 284 V CB 1.196 33.003 31.823 -0.027 0.000 0.993 284 V HN 0.863 nan 8.190 nan 0.000 0.477 285 V N 0.524 120.434 119.914 -0.007 0.000 3.570 285 V HA 0.295 4.413 4.120 -0.004 0.000 0.257 285 V C 0.647 176.723 176.094 -0.031 0.000 1.272 285 V CA 0.045 62.336 62.300 -0.016 0.000 1.079 285 V CB 0.139 31.959 31.823 -0.004 0.000 0.829 285 V HN 0.657 nan 8.190 nan 0.000 0.454 286 D N 1.936 122.321 120.400 -0.024 0.000 2.360 286 D HA 0.226 4.864 4.640 -0.004 0.000 0.242 286 D C 0.233 176.514 176.300 -0.031 0.000 1.184 286 D CA -0.047 53.937 54.000 -0.027 0.000 0.930 286 D CB 0.512 41.300 40.800 -0.021 0.000 1.161 286 D HN 0.141 nan 8.370 nan 0.000 0.447 287 K N 2.056 122.437 120.400 -0.031 0.000 2.121 287 K HA 0.095 4.413 4.320 -0.004 0.000 0.235 287 K C 0.019 176.608 176.600 -0.019 0.000 1.200 287 K CA 0.084 56.354 56.287 -0.028 0.000 1.115 287 K CB -0.241 32.241 32.500 -0.030 0.000 1.474 287 K HN 0.344 nan 8.250 nan 0.000 0.295 288 Q N 0.704 120.495 119.800 -0.015 0.000 2.416 288 Q HA 0.275 4.613 4.340 -0.004 0.000 0.279 288 Q C -1.725 174.268 176.000 -0.010 0.000 1.101 288 Q CA -2.141 53.654 55.803 -0.014 0.000 0.830 288 Q CB 1.344 30.071 28.738 -0.019 0.000 1.402 288 Q HN -0.017 nan 8.270 nan 0.000 0.445 289 P HA -0.163 nan 4.420 nan 0.000 0.219 289 P C 0.325 177.605 177.300 -0.034 0.000 1.146 289 P CA 1.370 64.459 63.100 -0.019 0.000 0.808 289 P CB 0.106 31.796 31.700 -0.017 0.000 0.779 290 N N -0.604 118.076 118.700 -0.033 0.000 2.327 290 N HA -0.023 4.714 4.740 -0.004 0.000 0.231 290 N C 0.073 175.565 175.510 -0.029 0.000 1.130 290 N CA -0.205 52.816 53.050 -0.048 0.000 0.845 290 N CB -0.817 37.641 38.487 -0.048 0.000 1.073 290 N HN 0.175 nan 8.380 nan 0.000 0.496 291 E N 0.437 120.639 120.200 0.002 0.000 2.608 291 E HA 0.143 4.491 4.350 -0.004 0.000 0.259 291 E C 0.758 177.408 176.600 0.083 0.000 0.951 291 E CA 1.180 57.599 56.400 0.032 0.000 0.945 291 E CB -0.161 29.566 29.700 0.046 0.000 0.916 291 E HN 0.523 nan 8.360 nan 0.000 0.477 292 G N 2.433 111.258 108.800 0.042 0.000 2.175 292 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.244 292 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.244 292 G C 0.259 175.159 174.900 0.001 0.000 0.982 292 G CA 0.067 45.201 45.100 0.056 0.000 0.641 292 G HN 0.900 nan 8.290 nan 0.000 0.527 293 A N 0.762 123.561 122.820 -0.035 0.000 2.425 293 A HA 0.643 4.961 4.320 -0.004 0.000 0.249 293 A C 0.900 178.436 177.584 -0.080 0.000 1.084 293 A CA 1.168 53.163 52.037 -0.069 0.000 0.781 293 A CB 0.197 19.152 19.000 -0.075 0.000 1.019 293 A HN 1.663 nan 8.150 nan 0.000 0.490 294 T N 0.216 114.699 114.554 -0.119 0.000 2.733 294 T HA 0.543 4.891 4.350 -0.004 0.000 0.294 294 T C -0.089 174.500 174.700 -0.185 0.000 0.956 294 T CA -0.187 61.796 62.100 -0.195 0.000 0.987 294 T CB 0.262 68.955 68.868 -0.291 0.000 0.920 294 T HN 1.525 nan 8.240 nan 0.000 0.470 295 V N 1.077 120.881 119.914 -0.183 0.000 2.864 295 V HA 0.658 4.776 4.120 -0.004 0.000 0.314 295 V C 0.048 176.024 176.094 -0.197 0.000 1.073 295 V CA -1.668 60.534 62.300 -0.163 0.000 0.956 295 V CB 1.559 33.304 31.823 -0.130 0.000 1.023 295 V HN 0.875 nan 8.190 nan 0.000 0.435 296 R N 1.515 121.911 120.500 -0.173 0.000 2.489 296 R HA 0.397 4.734 4.340 -0.004 0.000 0.287 296 R C 0.078 176.250 176.300 -0.214 0.000 1.053 296 R CA 0.221 56.210 56.100 -0.185 0.000 1.036 296 R CB 0.900 31.116 30.300 -0.140 0.000 0.966 296 R HN 0.948 nan 8.270 nan 0.000 0.432 297 T N 0.170 114.544 114.554 -0.300 0.000 2.888 297 T HA 0.063 4.410 4.350 -0.004 0.000 0.284 297 T C 0.680 175.228 174.700 -0.253 0.000 1.017 297 T CA -0.908 60.990 62.100 -0.338 0.000 1.022 297 T CB 1.138 69.644 68.868 -0.603 0.000 1.013 297 T HN 0.693 nan 8.240 nan 0.000 0.465 298 D N 2.821 123.118 120.400 -0.172 0.000 2.339 298 D HA 0.132 4.770 4.640 -0.004 0.000 0.217 298 D C 0.755 177.012 176.300 -0.071 0.000 1.050 298 D CA -0.311 53.627 54.000 -0.104 0.000 0.856 298 D CB -0.126 40.630 40.800 -0.074 0.000 0.922 298 D HN 0.615 nan 8.370 nan 0.000 0.518 299 A N 0.757 123.522 122.820 -0.092 0.000 2.567 299 A HA 0.376 4.694 4.320 -0.004 0.000 0.240 299 A C 0.721 178.346 177.584 0.069 0.000 1.053 299 A CA 0.477 52.518 52.037 0.007 0.000 0.755 299 A CB -0.401 18.640 19.000 0.069 0.000 0.978 299 A HN 0.472 nan 8.150 nan 0.000 0.507 300 E N 2.582 122.816 120.200 0.057 0.000 2.414 300 E HA 0.301 4.649 4.350 -0.004 0.000 0.263 300 E C 0.639 177.288 176.600 0.081 0.000 1.000 300 E CA 0.096 56.528 56.400 0.053 0.000 0.914 300 E CB -0.293 29.427 29.700 0.033 0.000 0.948 300 E HN 0.905 nan 8.360 nan 0.000 0.444 301 N N -0.700 118.041 118.700 0.069 0.000 2.714 301 N HA -0.204 4.534 4.740 -0.004 0.000 0.250 301 N C -0.581 174.975 175.510 0.075 0.000 1.117 301 N CA 1.222 54.305 53.050 0.056 0.000 0.719 301 N CB -2.133 36.372 38.487 0.030 0.000 1.081 301 N HN 0.748 nan 8.380 nan 0.000 0.557 302 Y N 1.726 122.020 120.300 -0.010 0.000 2.359 302 Y HA 0.283 4.830 4.550 -0.004 0.000 0.330 302 Y C -1.618 174.277 175.900 -0.009 0.000 1.143 302 Y CA -1.364 56.732 58.100 -0.006 0.000 1.318 302 Y CB 0.666 39.118 38.460 -0.014 0.000 1.234 302 Y HN -0.017 nan 8.280 nan 0.000 0.522 303 P HA 0.044 nan 4.420 nan 0.000 0.266 303 P C -1.016 176.302 177.300 0.030 0.000 1.195 303 P CA 0.265 63.284 63.100 -0.135 0.000 0.768 303 P CB 0.469 32.033 31.700 -0.227 0.000 0.838 304 L N 2.001 123.213 121.223 -0.018 0.000 2.357 304 L HA 0.433 4.770 4.340 -0.004 0.000 0.273 304 L C 0.656 177.441 176.870 -0.142 0.000 1.080 304 L CA -0.097 54.667 54.840 -0.127 0.000 0.803 304 L CB 0.917 42.786 42.059 -0.318 0.000 1.174 304 L HN 0.293 nan 8.230 nan 0.000 0.443 305 T N 1.588 116.033 114.554 -0.180 0.000 2.841 305 T HA 0.480 4.828 4.350 -0.004 0.000 0.283 305 T C -0.636 173.909 174.700 -0.257 0.000 1.000 305 T CA -0.321 61.747 62.100 -0.055 0.000 0.977 305 T CB 0.805 69.763 68.868 0.151 0.000 0.979 305 T HN 0.097 nan 8.240 nan 0.000 0.446 306 F N 2.551 122.517 119.950 0.027 0.000 2.368 306 F HA 0.377 4.902 4.527 -0.004 0.000 0.362 306 F C 0.411 176.145 175.800 -0.110 0.000 1.137 306 F CA -0.765 57.215 58.000 -0.032 0.000 1.161 306 F CB 0.467 39.455 39.000 -0.019 0.000 1.265 306 F HN 0.171 nan 8.300 nan 0.000 0.530 307 V N 3.885 123.775 119.914 -0.040 0.000 2.498 307 V HA 0.468 4.585 4.120 -0.004 0.000 0.279 307 V C 0.583 176.540 176.094 -0.228 0.000 1.048 307 V CA -0.981 61.234 62.300 -0.142 0.000 0.967 307 V CB 0.940 32.682 31.823 -0.135 0.000 0.988 307 V HN 0.808 nan 8.190 nan 0.000 0.473 308 A N 6.479 129.019 122.820 -0.468 0.000 2.477 308 A HA 0.620 4.937 4.320 -0.004 0.000 0.246 308 A C 0.364 177.760 177.584 -0.313 0.000 1.078 308 A CA -0.200 51.480 52.037 -0.595 0.000 0.770 308 A CB 0.143 18.295 19.000 -1.412 0.000 1.011 308 A HN 1.025 nan 8.150 nan 0.000 0.494 309 R N 1.502 121.893 120.500 -0.182 0.000 2.771 309 R HA 0.578 4.915 4.340 -0.004 0.000 0.274 309 R C -0.720 175.556 176.300 -0.039 0.000 0.987 309 R CA -0.915 55.128 56.100 -0.094 0.000 0.908 309 R CB 0.640 30.901 30.300 -0.064 0.000 1.213 309 R HN 0.501 nan 8.270 nan 0.000 0.468 310 N N 0.520 119.210 118.700 -0.016 0.000 2.688 310 N HA -0.101 4.636 4.740 -0.004 0.000 0.258 310 N C -2.323 173.213 175.510 0.045 0.000 1.016 310 N CA 0.912 53.969 53.050 0.013 0.000 0.747 310 N CB -1.069 37.424 38.487 0.010 0.000 0.895 310 N HN 0.662 nan 8.380 nan 0.000 0.543 311 P HA 0.057 nan 4.420 nan 0.000 0.272 311 P C 0.032 177.413 177.300 0.136 0.000 1.223 311 P CA 0.207 63.388 63.100 0.135 0.000 0.784 311 P CB 0.800 32.601 31.700 0.167 0.000 0.923 312 E N 1.468 121.777 120.200 0.183 0.000 1.802 312 E HA 0.173 4.521 4.350 -0.004 0.000 0.265 312 E C 1.248 178.018 176.600 0.284 0.000 1.168 312 E CA -0.239 56.280 56.400 0.197 0.000 1.033 312 E CB 0.187 29.982 29.700 0.159 0.000 1.095 312 E HN 0.417 nan 8.360 nan 0.000 0.436 313 A N 3.037 125.981 122.820 0.207 0.000 1.902 313 A HA -0.227 4.090 4.320 -0.004 0.000 0.217 313 A C 1.880 179.604 177.584 0.232 0.000 1.181 313 A CA 1.333 53.505 52.037 0.225 0.000 0.623 313 A CB -0.053 19.025 19.000 0.130 0.000 0.818 313 A HN 0.323 nan 8.150 nan 0.000 0.443 314 E N -0.951 119.349 120.200 0.168 0.000 2.077 314 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 314 E C 1.628 178.319 176.600 0.152 0.000 0.989 314 E CA 1.284 57.755 56.400 0.118 0.000 0.800 314 E CB -0.448 29.311 29.700 0.099 0.000 0.746 314 E HN 0.673 nan 8.360 nan 0.000 0.452 315 F N 0.417 120.417 119.950 0.083 0.000 2.126 315 F HA -0.208 4.317 4.527 -0.004 0.000 0.299 315 F C 1.979 177.846 175.800 0.110 0.000 1.096 315 F CA 1.261 59.311 58.000 0.083 0.000 1.255 315 F CB -0.299 38.759 39.000 0.096 0.000 0.997 315 F HN 0.091 nan 8.300 nan 0.000 0.479 316 F N 0.830 120.829 119.950 0.081 0.000 2.102 316 F HA -0.187 4.338 4.527 -0.004 0.000 0.298 316 F C 1.872 177.644 175.800 -0.047 0.000 1.105 316 F CA 1.857 59.851 58.000 -0.010 0.000 1.239 316 F CB -0.861 38.191 39.000 0.086 0.000 0.991 316 F HN -0.016 nan 8.300 nan 0.000 0.474 317 L N 0.071 121.068 121.223 -0.377 0.000 2.046 317 L HA -0.224 4.113 4.340 -0.004 0.000 0.208 317 L C 2.234 178.974 176.870 -0.217 0.000 1.077 317 L CA 1.530 56.067 54.840 -0.505 0.000 0.747 317 L CB -0.883 40.903 42.059 -0.455 0.000 0.896 317 L HN 0.130 nan 8.230 nan 0.000 0.432 318 D N -0.368 119.923 120.400 -0.182 0.000 2.117 318 D HA -0.205 4.432 4.640 -0.004 0.000 0.198 318 D C 2.165 178.314 176.300 -0.251 0.000 0.982 318 D CA 1.120 55.021 54.000 -0.165 0.000 0.828 318 D CB -0.061 40.659 40.800 -0.134 0.000 0.967 318 D HN 0.278 nan 8.370 nan 0.000 0.464 319 M N 0.220 119.592 119.600 -0.380 0.000 2.108 319 M HA -0.196 4.282 4.480 -0.004 0.000 0.261 319 M C 2.031 178.186 176.300 -0.240 0.000 1.066 319 M CA 1.229 56.312 55.300 -0.363 0.000 1.107 319 M CB 0.012 32.360 32.600 -0.420 0.000 1.356 319 M HN 0.029 nan 8.290 nan 0.000 0.406 320 L N 0.614 121.673 121.223 -0.275 0.000 2.056 320 L HA -0.126 4.212 4.340 -0.004 0.000 0.207 320 L C 2.099 178.964 176.870 -0.008 0.000 1.078 320 L CA 1.480 56.245 54.840 -0.124 0.000 0.749 320 L CB -0.952 41.023 42.059 -0.140 0.000 0.901 320 L HN 0.356 nan 8.230 nan 0.000 0.433 321 L N -0.216 120.965 121.223 -0.069 0.000 2.046 321 L HA -0.181 4.156 4.340 -0.004 0.000 0.208 321 L C 2.766 179.500 176.870 -0.227 0.000 1.077 321 L CA 1.712 56.400 54.840 -0.254 0.000 0.747 321 L CB -0.851 40.995 42.059 -0.356 0.000 0.896 321 L HN 0.336 nan 8.230 nan 0.000 0.432 322 R N -0.975 119.404 120.500 -0.201 0.000 2.075 322 R HA -0.077 4.260 4.340 -0.004 0.000 0.232 322 R C 2.129 178.312 176.300 -0.196 0.000 1.126 322 R CA 1.655 57.629 56.100 -0.211 0.000 0.963 322 R CB -0.399 29.792 30.300 -0.181 0.000 0.858 322 R HN 0.399 nan 8.270 nan 0.000 0.435 323 S N 0.749 116.363 115.700 -0.143 0.000 2.399 323 S HA -0.077 4.390 4.470 -0.004 0.000 0.231 323 S C 1.813 176.350 174.600 -0.106 0.000 1.022 323 S CA 1.103 59.237 58.200 -0.110 0.000 0.983 323 S CB -0.141 63.012 63.200 -0.078 0.000 0.803 323 S HN 0.524 nan 8.310 nan 0.000 0.480 324 A N 1.108 123.879 122.820 -0.082 0.000 2.239 324 A HA 0.067 4.385 4.320 -0.004 0.000 0.209 324 A C 1.746 179.234 177.584 -0.160 0.000 1.171 324 A CA 0.450 52.463 52.037 -0.040 0.000 0.768 324 A CB -0.213 18.880 19.000 0.155 0.000 0.790 324 A HN 0.375 nan 8.150 nan 0.000 0.478 325 R N -0.882 119.392 120.500 -0.376 0.000 2.427 325 R HA 0.291 4.629 4.340 -0.004 0.000 0.262 325 R C 1.773 177.790 176.300 -0.471 0.000 0.943 325 R CA 0.497 56.054 56.100 -0.906 0.000 1.081 325 R CB 0.074 29.657 30.300 -1.195 0.000 1.166 325 R HN 0.426 nan 8.270 nan 0.000 0.534 326 A N 1.003 123.718 122.820 -0.176 0.000 1.930 326 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 326 A C 1.254 178.872 177.584 0.056 0.000 1.175 326 A CA 1.229 53.232 52.037 -0.057 0.000 0.627 326 A CB -0.217 18.759 19.000 -0.039 0.000 0.815 326 A HN 0.562 nan 8.150 nan 0.000 0.443 327 C N 0.000 119.373 119.300 0.121 0.000 2.653 327 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 327 C CA 0.000 59.138 59.018 0.199 0.000 1.963 327 C CB 0.000 27.789 27.740 0.082 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568