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 3puf_1_P DATA FIRST_RESID 5 DATA SEQUENCE ELERDNTGRC RLSSPVPAVC RKEPCVLGVD EAGRGPVLGP MVYAICYCPL DATA SEQUENCE PRLADLEALK VADSKTLLES ERERLFAKME DTDFVGWALD VLSPNLISTS DATA SEQUENCE MLGRVKYNLN SLSHDTATGL IQYALDQGVN VTQVFVDTVG MPETYQARLQ DATA SEQUENCE QSFPGIEVTV KAKADALYPV VSAASICAKV ARDQAVKKWQ FVEXXXXXXX DATA SEQUENCE XXGSGYPNDP KTKAWLKEHV EPVFGFPQFV RFSWRTAQTI LEKEAEDVIW DATA SEQUENCE EDSXXXXXXX XXXXXXXXXX XXXXXXXXXX HRYFLERGLE SATSL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.605 176.600 0.008 0.000 1.382 5 E CA 0.000 56.416 56.400 0.026 0.000 0.976 5 E CB 0.000 29.735 29.700 0.059 0.000 0.812 6 L N 1.442 122.667 121.223 0.004 0.000 2.592 6 L HA 0.390 4.730 4.340 -0.000 0.000 0.227 6 L C 2.801 179.644 176.870 -0.046 0.000 1.127 6 L CA 1.250 56.082 54.840 -0.014 0.000 0.884 6 L CB 0.725 42.785 42.059 0.001 0.000 1.065 6 L HN 0.540 nan 8.230 nan 0.000 0.457 7 E N 1.115 121.291 120.200 -0.041 0.000 2.152 7 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 7 E C 1.661 178.204 176.600 -0.095 0.000 0.983 7 E CA 0.976 57.342 56.400 -0.058 0.000 0.818 7 E CB -0.631 29.050 29.700 -0.032 0.000 0.758 7 E HN 0.537 nan 8.360 nan 0.000 0.467 8 R N 2.579 123.028 120.500 -0.086 0.000 2.679 8 R HA 0.267 4.606 4.340 -0.000 0.000 0.269 8 R C 0.423 176.625 176.300 -0.162 0.000 1.076 8 R CA 0.028 56.067 56.100 -0.100 0.000 1.160 8 R CB -0.591 29.670 30.300 -0.065 0.000 1.054 8 R HN 0.680 nan 8.270 nan 0.000 0.507 9 D N 0.043 120.339 120.400 -0.173 0.000 2.533 9 D HA 0.046 4.686 4.640 -0.000 0.000 0.236 9 D C -0.086 176.088 176.300 -0.209 0.000 1.137 9 D CA 0.714 54.574 54.000 -0.233 0.000 0.867 9 D CB -0.053 40.646 40.800 -0.169 0.000 1.170 9 D HN 0.783 nan 8.370 nan 0.000 0.474 10 N N 1.639 120.166 118.700 -0.289 0.000 2.439 10 N HA 0.394 5.134 4.740 -0.000 0.000 0.249 10 N C 0.029 175.478 175.510 -0.102 0.000 1.003 10 N CA -0.794 52.153 53.050 -0.172 0.000 0.942 10 N CB 0.785 39.177 38.487 -0.157 0.000 1.115 10 N HN 0.568 nan 8.380 nan 0.000 0.505 11 T N -0.212 114.309 114.554 -0.055 0.000 3.029 11 T HA 0.586 4.936 4.350 -0.000 0.000 0.346 11 T C 1.427 176.125 174.700 -0.003 0.000 1.211 11 T CA 0.300 62.385 62.100 -0.025 0.000 1.009 11 T CB 0.227 69.079 68.868 -0.027 0.000 1.084 11 T HN 1.710 nan 8.240 nan 0.000 0.536 12 G N 3.041 111.850 108.800 0.016 0.000 5.359 12 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.333 12 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.333 12 G C 0.164 175.078 174.900 0.023 0.000 1.365 12 G CA 0.396 45.508 45.100 0.020 0.000 1.008 12 G HN 0.961 nan 8.290 nan 0.000 0.816 13 R N 0.342 120.849 120.500 0.013 0.000 2.561 13 R HA 0.556 4.896 4.340 -0.000 0.000 0.297 13 R C -1.258 175.047 176.300 0.009 0.000 0.969 13 R CA -0.036 56.073 56.100 0.016 0.000 0.879 13 R CB 1.337 31.644 30.300 0.010 0.000 1.178 13 R HN 0.703 nan 8.270 nan 0.000 0.445 14 C N 4.789 124.098 119.300 0.014 0.000 2.379 14 C HA 0.611 5.071 4.460 -0.000 0.000 0.323 14 C C -0.461 174.532 174.990 0.005 0.000 1.262 14 C CA -0.600 58.422 59.018 0.008 0.000 1.581 14 C CB 0.964 28.710 27.740 0.011 0.000 2.221 14 C HN 0.984 nan 8.230 nan 0.000 0.497 15 R N 4.384 124.878 120.500 -0.010 0.000 2.494 15 R HA 0.845 5.184 4.340 -0.000 0.000 0.305 15 R C -1.835 174.464 176.300 -0.002 0.000 0.959 15 R CA -0.531 55.543 56.100 -0.044 0.000 0.864 15 R CB 1.119 31.337 30.300 -0.136 0.000 1.159 15 R HN 0.740 nan 8.270 nan 0.000 0.446 16 L N 2.476 123.725 121.223 0.045 0.000 2.408 16 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 16 L C -1.038 175.936 176.870 0.172 0.000 0.986 16 L CA -0.158 54.767 54.840 0.141 0.000 0.820 16 L CB 2.347 44.553 42.059 0.245 0.000 1.303 16 L HN 0.857 nan 8.230 nan 0.000 0.411 17 S N -0.062 115.665 115.700 0.045 0.000 2.570 17 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 17 S C -0.746 173.500 174.600 -0.591 0.000 1.149 17 S CA -0.708 57.387 58.200 -0.176 0.000 0.837 17 S CB 1.628 64.882 63.200 0.090 0.000 1.124 17 S HN 0.579 nan 8.310 nan 0.000 0.465 18 S N 0.846 115.875 115.700 -1.119 0.000 2.586 18 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 18 S C -2.809 171.546 174.600 -0.408 0.000 1.281 18 S CA -1.042 56.554 58.200 -1.007 0.000 1.035 18 S CB -0.236 62.038 63.200 -1.544 0.000 0.962 18 S HN 0.627 nan 8.310 nan 0.000 0.512 19 P HA 0.146 nan 4.420 nan 0.000 0.265 19 P C -0.242 177.011 177.300 -0.077 0.000 1.193 19 P CA -0.577 62.452 63.100 -0.118 0.000 0.765 19 P CB 0.171 31.820 31.700 -0.084 0.000 0.823 20 V N 1.951 121.854 119.914 -0.019 0.000 2.493 20 V HA 0.202 4.322 4.120 -0.000 0.000 0.292 20 V C -2.045 174.069 176.094 0.033 0.000 1.016 20 V CA -1.497 60.828 62.300 0.042 0.000 1.097 20 V CB -0.808 31.018 31.823 0.005 0.000 0.947 20 V HN 0.446 nan 8.190 nan 0.000 0.479 21 P HA 0.422 nan 4.420 nan 0.000 0.275 21 P C 0.811 178.142 177.300 0.052 0.000 1.228 21 P CA -0.043 63.087 63.100 0.050 0.000 0.786 21 P CB 1.356 33.095 31.700 0.065 0.000 0.927 22 A N 2.471 125.313 122.820 0.036 0.000 1.908 22 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 22 A C 1.897 179.503 177.584 0.036 0.000 1.181 22 A CA 2.318 54.371 52.037 0.027 0.000 0.627 22 A CB -1.787 17.225 19.000 0.020 0.000 0.818 22 A HN 0.515 nan 8.150 nan 0.000 0.445 23 V N -3.187 116.760 119.914 0.055 0.000 2.594 23 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 23 V C 2.114 178.253 176.094 0.075 0.000 1.069 23 V CA 1.794 64.133 62.300 0.064 0.000 1.082 23 V CB -1.856 30.016 31.823 0.082 0.000 0.680 23 V HN 0.528 nan 8.190 nan 0.000 0.469 24 C N 0.156 119.511 119.300 0.093 0.000 2.539 24 C HA 0.220 4.680 4.460 -0.000 0.000 0.271 24 C C 2.504 177.512 174.990 0.030 0.000 1.412 24 C CA 0.777 59.855 59.018 0.100 0.000 1.729 24 C CB -1.610 26.245 27.740 0.193 0.000 1.739 24 C HN 0.593 nan 8.230 nan 0.000 0.570 25 R N -0.455 120.055 120.500 0.017 0.000 2.476 25 R HA 0.167 4.507 4.340 -0.000 0.000 0.276 25 R C 1.827 178.125 176.300 -0.004 0.000 0.941 25 R CA 0.520 56.615 56.100 -0.009 0.000 1.088 25 R CB 0.102 30.392 30.300 -0.017 0.000 1.216 25 R HN 0.435 nan 8.270 nan 0.000 0.533 26 K N 1.367 121.773 120.400 0.009 0.000 2.324 26 K HA 0.125 4.445 4.320 -0.000 0.000 0.222 26 K C 0.533 177.139 176.600 0.010 0.000 1.107 26 K CA 0.574 56.866 56.287 0.008 0.000 0.873 26 K CB -0.086 32.421 32.500 0.011 0.000 1.270 26 K HN 0.317 nan 8.250 nan 0.000 0.456 27 E N 1.881 122.093 120.200 0.021 0.000 2.266 27 E HA 0.361 4.711 4.350 -0.000 0.000 0.277 27 E C -2.615 174.002 176.600 0.028 0.000 1.018 27 E CA -2.314 54.100 56.400 0.024 0.000 0.840 27 E CB 1.045 30.762 29.700 0.029 0.000 1.082 27 E HN 0.040 nan 8.360 nan 0.000 0.395 28 P HA -0.072 nan 4.420 nan 0.000 0.266 28 P C -0.670 176.657 177.300 0.045 0.000 1.193 28 P CA -0.086 63.027 63.100 0.022 0.000 0.770 28 P CB 0.478 32.188 31.700 0.017 0.000 0.836 29 C N 1.881 121.205 119.300 0.040 0.000 2.470 29 C HA 0.605 5.065 4.460 -0.000 0.000 0.341 29 C C 0.249 175.286 174.990 0.078 0.000 1.190 29 C CA -0.427 58.637 59.018 0.077 0.000 1.904 29 C CB 1.943 29.730 27.740 0.077 0.000 2.354 29 C HN 0.354 nan 8.230 nan 0.000 0.509 30 V N 2.944 122.935 119.914 0.127 0.000 2.581 30 V HA 0.764 4.883 4.120 -0.000 0.000 0.303 30 V C -1.085 175.114 176.094 0.175 0.000 1.041 30 V CA -0.397 61.998 62.300 0.158 0.000 0.907 30 V CB 1.633 33.566 31.823 0.183 0.000 0.994 30 V HN 0.721 nan 8.190 nan 0.000 0.442 31 L N 5.464 126.793 121.223 0.177 0.000 2.385 31 L HA 0.941 5.281 4.340 -0.000 0.000 0.273 31 L C 0.070 177.065 176.870 0.208 0.000 0.990 31 L CA 0.245 55.183 54.840 0.163 0.000 0.821 31 L CB 1.908 44.001 42.059 0.057 0.000 1.279 31 L HN 0.752 nan 8.230 nan 0.000 0.412 32 G N 4.090 113.007 108.800 0.194 0.000 2.478 32 G HA2 0.615 4.575 3.960 -0.000 0.000 0.317 32 G HA3 0.615 4.575 3.960 -0.000 0.000 0.317 32 G C -1.667 173.344 174.900 0.186 0.000 1.259 32 G CA -0.447 44.768 45.100 0.191 0.000 0.933 32 G HN 0.457 nan 8.290 nan 0.000 0.478 33 V N 2.524 122.557 119.914 0.198 0.000 2.495 33 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 33 V C -0.691 175.530 176.094 0.211 0.000 1.031 33 V CA -0.790 61.648 62.300 0.230 0.000 0.871 33 V CB 1.786 33.770 31.823 0.268 0.000 0.988 33 V HN 0.778 nan 8.190 nan 0.000 0.432 34 D N 2.396 122.891 120.400 0.159 0.000 2.609 34 D HA 0.444 5.084 4.640 -0.000 0.000 0.239 34 D C -1.292 174.915 176.300 -0.155 0.000 1.229 34 D CA -0.322 53.701 54.000 0.038 0.000 0.808 34 D CB 3.296 44.120 40.800 0.040 0.000 1.448 34 D HN 0.824 nan 8.370 nan 0.000 0.433 35 E N -0.019 119.997 120.200 -0.306 0.000 2.359 35 E HA 0.790 5.140 4.350 -0.000 0.000 0.266 35 E C -1.605 174.847 176.600 -0.245 0.000 0.920 35 E CA -1.186 54.906 56.400 -0.514 0.000 0.788 35 E CB 2.327 31.406 29.700 -1.035 0.000 1.279 35 E HN 0.302 nan 8.360 nan 0.000 0.438 36 A N 0.524 123.219 122.820 -0.207 0.000 2.437 36 A HA 0.679 4.998 4.320 -0.000 0.000 0.293 36 A C 0.242 177.756 177.584 -0.116 0.000 1.038 36 A CA -0.234 51.731 52.037 -0.121 0.000 0.708 36 A CB 1.170 20.106 19.000 -0.107 0.000 1.251 36 A HN 1.407 nan 8.150 nan 0.000 0.409 37 G N 1.568 110.310 108.800 -0.096 0.000 2.356 37 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.233 37 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.233 37 G C 0.727 175.575 174.900 -0.087 0.000 1.105 37 G CA 0.274 45.284 45.100 -0.150 0.000 0.861 37 G HN 0.670 nan 8.290 nan 0.000 0.493 38 R N 0.053 120.559 120.500 0.011 0.000 2.062 38 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 38 R C 2.600 179.056 176.300 0.260 0.000 1.125 38 R CA 2.018 58.184 56.100 0.111 0.000 0.966 38 R CB -0.577 29.775 30.300 0.086 0.000 0.861 38 R HN 0.608 nan 8.270 nan 0.000 0.433 39 G N 1.159 110.122 108.800 0.272 0.000 2.796 39 G HA2 0.079 4.039 3.960 -0.000 0.000 0.210 39 G HA3 0.079 4.039 3.960 -0.000 0.000 0.210 39 G C -1.985 173.147 174.900 0.387 0.000 1.146 39 G CA -0.254 45.109 45.100 0.438 0.000 0.779 39 G HN 0.261 nan 8.290 nan 0.000 0.535 40 P HA 0.104 nan 4.420 nan 0.000 0.271 40 P C 1.467 178.376 177.300 -0.652 0.000 1.216 40 P CA -0.088 62.709 63.100 -0.505 0.000 0.776 40 P CB 1.840 33.039 31.700 -0.836 0.000 0.881 41 V N 1.177 120.732 119.914 -0.597 0.000 2.427 41 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 41 V C 1.037 176.600 176.094 -0.885 0.000 1.051 41 V CA 1.340 63.154 62.300 -0.811 0.000 1.048 41 V CB -1.652 29.930 31.823 -0.401 0.000 0.666 41 V HN 0.400 nan 8.190 nan 0.000 0.456 42 L N -0.710 120.012 121.223 -0.835 0.000 2.362 42 L HA 1.066 5.405 4.340 -0.000 0.000 0.271 42 L C -0.065 176.020 176.870 -1.309 0.000 1.002 42 L CA -0.027 54.145 54.840 -1.112 0.000 0.818 42 L CB 1.148 42.577 42.059 -1.050 0.000 1.298 42 L HN 0.496 nan 8.230 nan 0.000 0.420 43 G N 1.419 109.179 108.800 -1.733 0.000 2.479 43 G HA2 0.147 4.107 3.960 -0.000 0.000 0.686 43 G HA3 0.147 4.107 3.960 -0.000 0.000 0.686 43 G C -3.360 171.112 174.900 -0.714 0.000 1.295 43 G CA -0.598 43.727 45.100 -1.292 0.000 0.922 43 G HN 0.659 nan 8.290 nan 0.000 0.582 44 P HA 0.520 nan 4.420 nan 0.000 0.284 44 P C -0.385 176.814 177.300 -0.168 0.000 1.258 44 P CA -0.675 62.311 63.100 -0.190 0.000 0.824 44 P CB 1.273 32.973 31.700 0.001 0.000 1.038 45 M N 2.504 122.048 119.600 -0.094 0.000 2.080 45 M HA 0.293 4.773 4.480 -0.000 0.000 0.350 45 M C -1.261 175.048 176.300 0.015 0.000 1.173 45 M CA -0.618 54.655 55.300 -0.044 0.000 1.052 45 M CB 0.524 33.138 32.600 0.023 0.000 1.577 45 M HN 0.016 nan 8.290 nan 0.000 0.455 46 V N 5.941 125.843 119.914 -0.020 0.000 2.398 46 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 46 V C -1.165 174.927 176.094 -0.003 0.000 1.026 46 V CA -0.598 61.709 62.300 0.012 0.000 0.868 46 V CB 1.211 33.018 31.823 -0.026 0.000 0.982 46 V HN 0.673 nan 8.190 nan 0.000 0.443 47 Y N 2.862 123.184 120.300 0.036 0.000 2.335 47 Y HA 0.733 5.283 4.550 -0.000 0.000 0.338 47 Y C 0.286 176.230 175.900 0.073 0.000 0.977 47 Y CA -0.292 57.845 58.100 0.062 0.000 1.114 47 Y CB 1.876 40.382 38.460 0.078 0.000 1.182 47 Y HN 0.779 nan 8.280 nan 0.000 0.463 48 A N 4.833 127.778 122.820 0.209 0.000 2.401 48 A HA 0.857 5.177 4.320 -0.000 0.000 0.310 48 A C -1.402 176.325 177.584 0.238 0.000 1.075 48 A CA -0.724 51.435 52.037 0.204 0.000 0.746 48 A CB 0.923 19.998 19.000 0.125 0.000 1.277 48 A HN 0.730 nan 8.150 nan 0.000 0.425 49 I N -1.315 119.412 120.570 0.262 0.000 2.545 49 I HA 0.758 4.928 4.170 -0.000 0.000 0.292 49 I C -0.665 175.632 176.117 0.299 0.000 1.040 49 I CA -0.558 60.903 61.300 0.268 0.000 1.068 49 I CB 1.524 39.681 38.000 0.262 0.000 1.251 49 I HN 0.522 nan 8.210 nan 0.000 0.424 50 C N 6.315 125.762 119.300 0.246 0.000 2.455 50 C HA 0.875 5.335 4.460 -0.000 0.000 0.320 50 C C -1.019 174.095 174.990 0.207 0.000 1.226 50 C CA -0.423 58.703 59.018 0.180 0.000 1.569 50 C CB 1.045 28.847 27.740 0.103 0.000 2.200 50 C HN 0.857 nan 8.230 nan 0.000 0.491 51 Y N 3.353 123.701 120.300 0.081 0.000 2.504 51 Y HA 0.784 5.334 4.550 -0.000 0.000 0.344 51 Y C -0.346 175.563 175.900 0.015 0.000 1.023 51 Y CA -1.081 57.048 58.100 0.048 0.000 1.020 51 Y CB 0.403 38.887 38.460 0.040 0.000 1.282 51 Y HN 0.909 nan 8.280 nan 0.000 0.454 52 C N 1.443 120.838 119.300 0.158 0.000 3.173 52 C HA 0.871 5.331 4.460 -0.000 0.000 0.310 52 C C -3.011 172.105 174.990 0.210 0.000 1.306 52 C CA -2.470 56.626 59.018 0.130 0.000 1.426 52 C CB 1.959 29.727 27.740 0.046 0.000 1.800 52 C HN 0.728 nan 8.230 nan 0.000 0.470 53 P HA 0.199 nan 4.420 nan 0.000 0.272 53 P C 0.654 178.040 177.300 0.142 0.000 1.240 53 P CA -0.291 62.909 63.100 0.167 0.000 0.791 53 P CB 0.450 32.238 31.700 0.146 0.000 0.978 54 L N 3.044 124.328 121.223 0.101 0.000 2.056 54 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 54 L C -0.870 176.041 176.870 0.068 0.000 1.078 54 L CA 2.432 57.323 54.840 0.086 0.000 0.749 54 L CB -1.963 40.138 42.059 0.070 0.000 0.901 54 L HN 0.441 nan 8.230 nan 0.000 0.433 55 P HA -0.061 nan 4.420 nan 0.000 0.222 55 P C 0.847 178.151 177.300 0.008 0.000 1.153 55 P CA 0.906 64.020 63.100 0.023 0.000 0.798 55 P CB 0.002 31.707 31.700 0.008 0.000 0.796 56 R N -0.447 120.063 120.500 0.017 0.000 2.363 56 R HA 0.160 4.500 4.340 -0.000 0.000 0.236 56 R C 1.541 177.900 176.300 0.098 0.000 0.966 56 R CA -0.125 55.950 56.100 -0.041 0.000 1.100 56 R CB -0.961 29.234 30.300 -0.175 0.000 1.125 56 R HN 0.231 nan 8.270 nan 0.000 0.514 57 L N 0.814 122.099 121.223 0.104 0.000 2.083 57 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 57 L C 2.059 178.984 176.870 0.092 0.000 1.083 57 L CA 1.728 56.638 54.840 0.116 0.000 0.752 57 L CB -0.372 41.735 42.059 0.079 0.000 0.899 57 L HN 0.156 nan 8.230 nan 0.000 0.433 58 A N -1.206 121.644 122.820 0.051 0.000 2.014 58 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 58 A C 1.844 179.451 177.584 0.038 0.000 1.163 58 A CA 1.516 53.572 52.037 0.033 0.000 0.652 58 A CB -0.647 18.358 19.000 0.009 0.000 0.808 58 A HN 0.499 nan 8.150 nan 0.000 0.449 59 D N -0.353 120.062 120.400 0.025 0.000 2.178 59 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 59 D C 1.766 178.205 176.300 0.230 0.000 0.974 59 D CA 0.592 54.601 54.000 0.015 0.000 0.841 59 D CB -0.054 40.565 40.800 -0.302 0.000 0.953 59 D HN 0.318 nan 8.370 nan 0.000 0.478 60 L N 0.667 122.088 121.223 0.330 0.000 2.131 60 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 60 L C 2.033 178.976 176.870 0.122 0.000 1.087 60 L CA 1.453 56.451 54.840 0.263 0.000 0.767 60 L CB -0.208 41.975 42.059 0.206 0.000 0.917 60 L HN 0.009 nan 8.230 nan 0.000 0.441 61 E N 0.480 120.736 120.200 0.092 0.000 2.106 61 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 61 E C 2.030 178.656 176.600 0.042 0.000 0.984 61 E CA 1.289 57.719 56.400 0.050 0.000 0.806 61 E CB 0.165 29.886 29.700 0.035 0.000 0.750 61 E HN 0.530 nan 8.360 nan 0.000 0.458 62 A N 0.808 123.658 122.820 0.051 0.000 1.972 62 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 62 A C 2.358 179.969 177.584 0.044 0.000 1.169 62 A CA 0.880 52.941 52.037 0.039 0.000 0.635 62 A CB -0.616 18.404 19.000 0.033 0.000 0.810 62 A HN 0.275 nan 8.150 nan 0.000 0.446 63 L N -1.324 119.940 121.223 0.068 0.000 2.353 63 L HA -0.110 4.230 4.340 -0.000 0.000 0.220 63 L C 0.595 177.484 176.870 0.031 0.000 1.133 63 L CA 0.711 55.586 54.840 0.058 0.000 0.798 63 L CB -0.173 41.932 42.059 0.077 0.000 0.922 63 L HN 0.256 nan 8.230 nan 0.000 0.445 64 K N -0.374 120.041 120.400 0.027 0.000 3.035 64 K HA -0.165 4.155 4.320 -0.000 0.000 0.262 64 K C -0.228 176.378 176.600 0.009 0.000 1.024 64 K CA 0.363 56.658 56.287 0.014 0.000 0.748 64 K CB -2.313 30.193 32.500 0.010 0.000 1.247 64 K HN 0.139 nan 8.250 nan 0.000 0.482 65 V N 0.592 120.511 119.914 0.008 0.000 2.054 65 V HA 0.301 4.421 4.120 -0.000 0.000 0.243 65 V C 0.700 176.796 176.094 0.004 0.000 1.480 65 V CA 0.355 62.656 62.300 0.002 0.000 1.440 65 V CB 0.130 31.947 31.823 -0.010 0.000 1.489 65 V HN 0.373 nan 8.190 nan 0.000 0.502 66 A N 3.307 126.129 122.820 0.002 0.000 2.402 66 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 66 A C -0.615 176.967 177.584 -0.003 0.000 1.051 66 A CA -0.756 51.282 52.037 0.001 0.000 0.716 66 A CB 1.069 20.067 19.000 -0.003 0.000 1.223 66 A HN 0.608 nan 8.150 nan 0.000 0.425 67 D N 2.138 122.536 120.400 -0.004 0.000 2.177 67 D HA 0.488 5.128 4.640 -0.000 0.000 0.247 67 D C 0.302 176.596 176.300 -0.010 0.000 1.063 67 D CA -0.102 53.894 54.000 -0.008 0.000 0.867 67 D CB 1.512 42.305 40.800 -0.011 0.000 1.168 67 D HN 0.396 nan 8.370 nan 0.000 0.445 68 S N 0.645 116.338 115.700 -0.011 0.000 2.632 68 S HA 0.455 4.925 4.470 -0.000 0.000 0.267 68 S C 1.565 176.156 174.600 -0.014 0.000 1.276 68 S CA -0.188 58.004 58.200 -0.013 0.000 0.998 68 S CB 1.318 64.510 63.200 -0.013 0.000 0.953 68 S HN 0.758 nan 8.310 nan 0.000 0.547 69 K N 0.580 120.971 120.400 -0.016 0.000 2.074 69 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 69 K C 1.346 177.934 176.600 -0.019 0.000 1.048 69 K CA 1.925 58.202 56.287 -0.018 0.000 0.926 69 K CB -1.738 30.749 32.500 -0.021 0.000 0.713 69 K HN 1.095 nan 8.250 nan 0.000 0.444 70 T N -0.852 113.691 114.554 -0.018 0.000 2.781 70 T HA 0.602 4.951 4.350 -0.000 0.000 0.305 70 T C -0.523 174.168 174.700 -0.016 0.000 1.001 70 T CA -0.675 61.415 62.100 -0.017 0.000 0.950 70 T CB 0.551 69.409 68.868 -0.017 0.000 0.955 70 T HN 0.287 nan 8.240 nan 0.000 0.471 71 L N 3.143 124.356 121.223 -0.016 0.000 2.568 71 L HA 0.644 4.983 4.340 -0.000 0.000 0.257 71 L C -1.502 175.358 176.870 -0.017 0.000 1.024 71 L CA -0.994 53.837 54.840 -0.016 0.000 0.854 71 L CB 2.078 44.127 42.059 -0.016 0.000 1.460 71 L HN 0.735 nan 8.230 nan 0.000 0.409 72 L N 1.524 122.737 121.223 -0.017 0.000 2.375 72 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 72 L C 1.597 178.452 176.870 -0.025 0.000 1.107 72 L CA 0.294 55.123 54.840 -0.018 0.000 0.806 72 L CB 0.817 42.868 42.059 -0.014 0.000 1.146 72 L HN 0.861 nan 8.230 nan 0.000 0.447 73 E N 1.157 121.340 120.200 -0.029 0.000 2.106 73 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 73 E C 1.950 178.527 176.600 -0.038 0.000 0.984 73 E CA 1.713 58.089 56.400 -0.041 0.000 0.806 73 E CB -0.519 29.155 29.700 -0.044 0.000 0.750 73 E HN 0.784 nan 8.360 nan 0.000 0.458 74 S N 0.158 115.843 115.700 -0.025 0.000 2.368 74 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 74 S C 2.467 177.060 174.600 -0.010 0.000 1.029 74 S CA 1.476 59.666 58.200 -0.016 0.000 0.988 74 S CB -0.284 62.910 63.200 -0.011 0.000 0.838 74 S HN 0.861 nan 8.310 nan 0.000 0.462 75 E N 1.794 121.987 120.200 -0.011 0.000 2.106 75 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 75 E C 1.923 178.521 176.600 -0.004 0.000 0.984 75 E CA 1.075 57.471 56.400 -0.006 0.000 0.806 75 E CB -0.603 29.093 29.700 -0.007 0.000 0.750 75 E HN 0.498 nan 8.360 nan 0.000 0.458 76 R N -0.667 119.823 120.500 -0.016 0.000 2.092 76 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 76 R C 2.851 179.146 176.300 -0.007 0.000 1.119 76 R CA 1.552 57.639 56.100 -0.021 0.000 0.970 76 R CB -0.121 30.149 30.300 -0.051 0.000 0.864 76 R HN 0.589 nan 8.270 nan 0.000 0.440 77 E N 1.106 121.296 120.200 -0.017 0.000 2.152 77 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 77 E C 1.806 178.453 176.600 0.077 0.000 0.983 77 E CA 1.018 57.426 56.400 0.013 0.000 0.818 77 E CB -0.489 29.200 29.700 -0.019 0.000 0.758 77 E HN 0.297 nan 8.360 nan 0.000 0.467 78 R N -0.720 119.804 120.500 0.040 0.000 2.066 78 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 78 R C 2.292 178.611 176.300 0.033 0.000 1.131 78 R CA 1.418 57.537 56.100 0.032 0.000 0.955 78 R CB -0.371 29.939 30.300 0.016 0.000 0.851 78 R HN 0.397 nan 8.270 nan 0.000 0.432 79 L N 0.086 121.330 121.223 0.034 0.000 2.201 79 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 79 L C 2.046 178.935 176.870 0.032 0.000 1.105 79 L CA 1.365 56.219 54.840 0.024 0.000 0.775 79 L CB -0.503 41.568 42.059 0.019 0.000 0.913 79 L HN 0.175 nan 8.230 nan 0.000 0.440 80 F N -0.296 119.588 119.950 -0.111 0.000 2.234 80 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 80 F C 2.301 178.018 175.800 -0.139 0.000 1.089 80 F CA 0.914 58.809 58.000 -0.175 0.000 1.343 80 F CB -0.234 38.631 39.000 -0.225 0.000 1.040 80 F HN 0.015 nan 8.300 nan 0.000 0.498 81 A N 0.648 123.460 122.820 -0.013 0.000 1.969 81 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 81 A C 2.299 179.828 177.584 -0.092 0.000 1.169 81 A CA 2.207 54.209 52.037 -0.059 0.000 0.635 81 A CB -1.271 17.742 19.000 0.023 0.000 0.810 81 A HN 0.396 nan 8.150 nan 0.000 0.445 82 K N 0.440 120.797 120.400 -0.071 0.000 2.025 82 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 82 K C 2.085 178.630 176.600 -0.092 0.000 1.049 82 K CA 1.944 58.198 56.287 -0.054 0.000 0.933 82 K CB -1.158 31.326 32.500 -0.027 0.000 0.714 82 K HN 0.866 nan 8.250 nan 0.000 0.438 83 M N -1.013 118.490 119.600 -0.161 0.000 2.319 83 M HA 0.064 4.544 4.480 -0.000 0.000 0.265 83 M C 1.766 177.956 176.300 -0.183 0.000 1.068 83 M CA 1.771 56.949 55.300 -0.203 0.000 1.118 83 M CB 0.061 32.523 32.600 -0.229 0.000 1.395 83 M HN 0.203 nan 8.290 nan 0.000 0.435 84 E N 1.274 121.331 120.200 -0.238 0.000 2.208 84 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 84 E C 1.220 177.792 176.600 -0.046 0.000 0.988 84 E CA 1.447 57.781 56.400 -0.110 0.000 0.828 84 E CB -0.100 29.459 29.700 -0.235 0.000 0.763 84 E HN 0.673 nan 8.360 nan 0.000 0.478 85 D N -0.431 119.935 120.400 -0.057 0.000 2.137 85 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 85 D C 0.657 176.954 176.300 -0.004 0.000 0.970 85 D CA 0.708 54.696 54.000 -0.019 0.000 0.837 85 D CB 0.142 40.935 40.800 -0.011 0.000 0.981 85 D HN -0.060 nan 8.370 nan 0.000 0.475 86 T N -0.129 114.418 114.554 -0.012 0.000 2.903 86 T HA 0.002 4.352 4.350 -0.000 0.000 0.314 86 T C 0.101 174.821 174.700 0.033 0.000 1.078 86 T CA 0.052 62.176 62.100 0.040 0.000 1.114 86 T CB 0.600 69.514 68.868 0.077 0.000 0.987 86 T HN 0.195 nan 8.240 nan 0.000 0.548 87 D N 2.107 122.584 120.400 0.128 0.000 2.491 87 D HA 0.130 4.770 4.640 -0.000 0.000 0.228 87 D C 0.448 176.863 176.300 0.192 0.000 1.183 87 D CA -0.296 53.769 54.000 0.108 0.000 0.827 87 D CB -0.622 40.230 40.800 0.085 0.000 0.989 87 D HN 0.615 nan 8.370 nan 0.000 0.494 88 F N -2.177 117.761 119.950 -0.020 0.000 2.964 88 F HA 0.384 4.910 4.527 -0.000 0.000 0.371 88 F C -0.874 174.906 175.800 -0.033 0.000 1.026 88 F CA -0.528 57.465 58.000 -0.012 0.000 1.106 88 F CB 0.676 39.675 39.000 -0.001 0.000 1.135 88 F HN -0.207 nan 8.300 nan 0.000 0.557 89 V N 2.540 122.083 119.914 -0.617 0.000 2.347 89 V HA 0.770 4.890 4.120 -0.000 0.000 0.280 89 V C 0.461 176.297 176.094 -0.430 0.000 1.021 89 V CA -0.410 61.538 62.300 -0.587 0.000 0.847 89 V CB 0.701 32.118 31.823 -0.677 0.000 0.990 89 V HN 0.404 nan 8.190 nan 0.000 0.444 90 G N 4.898 113.276 108.800 -0.704 0.000 2.432 90 G HA2 0.779 4.738 3.960 -0.000 0.000 0.331 90 G HA3 0.779 4.738 3.960 -0.000 0.000 0.331 90 G C -1.030 173.319 174.900 -0.920 0.000 1.170 90 G CA -0.578 43.876 45.100 -1.075 0.000 0.943 90 G HN 0.775 nan 8.290 nan 0.000 0.483 91 W N -0.758 120.275 121.300 -0.445 0.000 3.062 91 W HA 0.794 5.453 4.660 -0.000 0.000 0.336 91 W C -0.922 175.694 176.519 0.161 0.000 1.224 91 W CA -1.553 55.742 57.345 -0.083 0.000 1.159 91 W CB 1.550 30.985 29.460 -0.043 0.000 1.454 91 W HN 1.136 nan 8.180 nan 0.000 0.569 92 A N 3.407 126.550 122.820 0.538 0.000 2.555 92 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 92 A C -1.512 176.270 177.584 0.329 0.000 1.060 92 A CA -0.793 51.473 52.037 0.382 0.000 0.710 92 A CB 1.505 20.694 19.000 0.316 0.000 1.282 92 A HN 1.036 nan 8.150 nan 0.000 0.399 93 L N -0.648 120.726 121.223 0.251 0.000 2.422 93 L HA 0.832 5.172 4.340 -0.000 0.000 0.264 93 L C -1.775 175.147 176.870 0.086 0.000 0.984 93 L CA -0.574 54.373 54.840 0.178 0.000 0.819 93 L CB 1.866 44.029 42.059 0.174 0.000 1.330 93 L HN 0.532 nan 8.230 nan 0.000 0.410 94 D N 1.974 122.433 120.400 0.098 0.000 2.441 94 D HA 0.443 5.083 4.640 -0.000 0.000 0.231 94 D C -0.572 175.783 176.300 0.093 0.000 1.073 94 D CA -0.078 53.963 54.000 0.070 0.000 0.850 94 D CB 2.212 43.049 40.800 0.061 0.000 1.062 94 D HN 0.401 nan 8.370 nan 0.000 0.524 95 V N 4.974 124.925 119.914 0.062 0.000 2.353 95 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 95 V C 0.397 176.526 176.094 0.059 0.000 1.049 95 V CA -0.516 61.819 62.300 0.058 0.000 0.896 95 V CB 0.429 32.282 31.823 0.049 0.000 1.025 95 V HN 0.323 nan 8.190 nan 0.000 0.475 96 L N 5.187 126.449 121.223 0.065 0.000 2.260 96 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 96 L C 0.905 177.803 176.870 0.046 0.000 1.057 96 L CA -0.157 54.717 54.840 0.057 0.000 0.811 96 L CB 1.239 43.340 42.059 0.069 0.000 1.184 96 L HN 0.731 nan 8.230 nan 0.000 0.429 97 S N 3.637 119.379 115.700 0.070 0.000 2.568 97 S HA 0.173 4.643 4.470 -0.000 0.000 0.282 97 S C -1.306 173.318 174.600 0.039 0.000 1.338 97 S CA -0.969 57.301 58.200 0.116 0.000 1.045 97 S CB 0.685 63.985 63.200 0.166 0.000 0.873 97 S HN 0.530 nan 8.310 nan 0.000 0.516 98 P HA -0.169 nan 4.420 nan 0.000 0.218 98 P C 1.089 178.381 177.300 -0.013 0.000 1.146 98 P CA 1.411 64.422 63.100 -0.147 0.000 0.813 98 P CB -0.136 31.364 31.700 -0.333 0.000 0.778 99 N N -0.005 118.746 118.700 0.086 0.000 2.142 99 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 99 N C 1.745 177.287 175.510 0.053 0.000 1.023 99 N CA 0.785 53.897 53.050 0.104 0.000 0.852 99 N CB -1.086 37.479 38.487 0.130 0.000 0.998 99 N HN -0.019 nan 8.380 nan 0.000 0.424 100 L N 0.413 121.658 121.223 0.036 0.000 2.046 100 L HA 0.062 4.401 4.340 -0.000 0.000 0.208 100 L C 1.936 178.808 176.870 0.004 0.000 1.077 100 L CA 1.274 56.119 54.840 0.007 0.000 0.747 100 L CB -0.370 41.694 42.059 0.009 0.000 0.896 100 L HN 0.237 nan 8.230 nan 0.000 0.432 101 I N -1.432 119.153 120.570 0.024 0.000 2.286 101 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 101 I C 2.301 178.483 176.117 0.107 0.000 1.115 101 I CA 1.199 62.539 61.300 0.067 0.000 1.392 101 I CB -0.489 37.534 38.000 0.038 0.000 1.065 101 I HN 0.170 nan 8.210 nan 0.000 0.418 102 S N 0.319 116.071 115.700 0.087 0.000 2.335 102 S HA -0.152 4.318 4.470 -0.000 0.000 0.217 102 S C 2.236 176.863 174.600 0.046 0.000 1.032 102 S CA 1.864 60.138 58.200 0.123 0.000 0.985 102 S CB -0.669 62.638 63.200 0.179 0.000 0.896 102 S HN 0.623 nan 8.310 nan 0.000 0.445 103 T N 1.027 115.580 114.554 -0.003 0.000 2.759 103 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 103 T C 1.916 176.565 174.700 -0.085 0.000 1.042 103 T CA 1.688 63.754 62.100 -0.056 0.000 1.140 103 T CB -0.616 68.219 68.868 -0.054 0.000 0.864 103 T HN 0.240 nan 8.240 nan 0.000 0.455 104 S N 1.631 117.270 115.700 -0.103 0.000 2.345 104 S HA 0.097 4.567 4.470 -0.000 0.000 0.220 104 S C 2.134 176.667 174.600 -0.112 0.000 1.031 104 S CA 1.461 59.529 58.200 -0.220 0.000 0.996 104 S CB -0.478 62.520 63.200 -0.336 0.000 0.882 104 S HN 0.435 nan 8.310 nan 0.000 0.445 105 M N 0.312 119.917 119.600 0.008 0.000 2.279 105 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 105 M C -0.310 176.014 176.300 0.040 0.000 1.062 105 M CA 0.882 56.232 55.300 0.083 0.000 1.099 105 M CB -0.176 32.495 32.600 0.120 0.000 1.394 105 M HN 0.125 nan 8.290 nan 0.000 0.426 106 L N 0.754 121.972 121.223 -0.007 0.000 2.589 106 L HA 0.390 4.729 4.340 -0.000 0.000 0.244 106 L C 0.444 177.241 176.870 -0.121 0.000 1.159 106 L CA -0.116 54.684 54.840 -0.066 0.000 1.074 106 L CB 0.157 42.168 42.059 -0.081 0.000 1.391 106 L HN 0.005 nan 8.230 nan 0.000 0.423 107 G N -0.187 108.564 108.800 -0.082 0.000 3.257 107 G HA2 0.393 4.353 3.960 -0.000 0.000 0.205 107 G HA3 0.393 4.353 3.960 -0.000 0.000 0.205 107 G C 0.739 175.600 174.900 -0.065 0.000 1.234 107 G CA -0.380 44.670 45.100 -0.084 0.000 0.918 107 G HN 0.132 nan 8.290 nan 0.000 0.602 108 R N -1.151 119.329 120.500 -0.033 0.000 2.052 108 R HA 0.099 4.439 4.340 -0.000 0.000 0.226 108 R C 0.745 177.049 176.300 0.006 0.000 1.145 108 R CA 0.691 56.783 56.100 -0.013 0.000 0.952 108 R CB -0.834 29.466 30.300 -0.000 0.000 0.847 108 R HN 0.241 nan 8.270 nan 0.000 0.431 109 V N 2.365 122.296 119.914 0.028 0.000 2.481 109 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 109 V C 0.530 176.663 176.094 0.065 0.000 1.042 109 V CA -0.833 61.492 62.300 0.042 0.000 0.928 109 V CB 1.245 33.099 31.823 0.052 0.000 0.986 109 V HN 0.310 nan 8.190 nan 0.000 0.462 110 K N 3.297 123.723 120.400 0.043 0.000 2.382 110 K HA 0.182 4.502 4.320 -0.000 0.000 0.286 110 K C -0.832 175.809 176.600 0.069 0.000 1.062 110 K CA 0.177 56.491 56.287 0.045 0.000 1.000 110 K CB -0.414 32.091 32.500 0.009 0.000 0.954 110 K HN 0.727 nan 8.250 nan 0.000 0.470 111 Y N 3.761 124.047 120.300 -0.023 0.000 2.402 111 Y HA 0.227 4.776 4.550 -0.000 0.000 0.332 111 Y C -0.004 175.878 175.900 -0.030 0.000 0.960 111 Y CA -0.976 57.111 58.100 -0.021 0.000 1.228 111 Y CB 0.944 39.396 38.460 -0.012 0.000 1.120 111 Y HN 0.794 nan 8.280 nan 0.000 0.491 112 N N 4.870 123.553 118.700 -0.029 0.000 2.399 112 N HA 0.031 4.770 4.740 -0.000 0.000 0.250 112 N C 1.075 176.595 175.510 0.017 0.000 1.272 112 N CA -0.195 52.831 53.050 -0.040 0.000 0.928 112 N CB 0.990 39.403 38.487 -0.124 0.000 1.158 112 N HN 0.786 nan 8.380 nan 0.000 0.463 113 L N 0.736 121.943 121.223 -0.026 0.000 2.156 113 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 113 L C 1.781 178.615 176.870 -0.059 0.000 1.095 113 L CA 1.194 56.038 54.840 0.007 0.000 0.770 113 L CB -0.184 41.843 42.059 -0.052 0.000 0.914 113 L HN 0.559 nan 8.230 nan 0.000 0.439 114 N N -1.017 117.573 118.700 -0.183 0.000 2.142 114 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 114 N C 1.931 177.110 175.510 -0.551 0.000 1.023 114 N CA 1.617 54.416 53.050 -0.417 0.000 0.852 114 N CB 0.045 38.294 38.487 -0.396 0.000 0.998 114 N HN 0.073 nan 8.380 nan 0.000 0.424 115 S N -0.225 115.283 115.700 -0.320 0.000 2.356 115 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 115 S C 1.762 176.299 174.600 -0.106 0.000 1.032 115 S CA 0.684 58.705 58.200 -0.298 0.000 1.005 115 S CB -0.423 62.471 63.200 -0.511 0.000 0.867 115 S HN 0.358 nan 8.310 nan 0.000 0.449 116 L N 0.784 122.075 121.223 0.113 0.000 1.994 116 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 116 L C 2.425 179.366 176.870 0.118 0.000 1.071 116 L CA 1.523 56.541 54.840 0.298 0.000 0.745 116 L CB -0.705 41.516 42.059 0.270 0.000 0.892 116 L HN 0.323 nan 8.230 nan 0.000 0.431 117 S N -1.125 114.617 115.700 0.070 0.000 2.370 117 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 117 S C 1.763 176.380 174.600 0.028 0.000 1.033 117 S CA 1.255 59.529 58.200 0.123 0.000 1.011 117 S CB -0.467 62.870 63.200 0.228 0.000 0.852 117 S HN 0.508 nan 8.310 nan 0.000 0.457 118 H N 1.506 120.556 119.070 -0.033 0.000 2.326 118 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 118 H C 1.993 177.354 175.328 0.056 0.000 1.081 118 H CA 1.045 57.120 56.048 0.044 0.000 1.334 118 H CB -0.721 29.070 29.762 0.047 0.000 1.385 118 H HN 0.355 nan 8.280 nan 0.000 0.504 119 D N -0.148 120.347 120.400 0.159 0.000 2.144 119 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 119 D C 1.982 178.309 176.300 0.047 0.000 0.978 119 D CA 1.934 56.005 54.000 0.118 0.000 0.833 119 D CB -0.075 40.828 40.800 0.171 0.000 0.961 119 D HN 0.529 nan 8.370 nan 0.000 0.470 120 T N -0.951 113.570 114.554 -0.054 0.000 2.951 120 T HA 0.094 4.444 4.350 -0.000 0.000 0.268 120 T C 2.088 176.628 174.700 -0.266 0.000 1.073 120 T CA 0.970 62.975 62.100 -0.158 0.000 1.134 120 T CB -0.008 68.746 68.868 -0.189 0.000 0.884 120 T HN 0.055 nan 8.240 nan 0.000 0.479 121 A N 2.086 124.696 122.820 -0.349 0.000 1.873 121 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 121 A C 2.622 180.235 177.584 0.048 0.000 1.186 121 A CA 1.939 53.865 52.037 -0.185 0.000 0.616 121 A CB -1.471 17.527 19.000 -0.003 0.000 0.823 121 A HN 0.517 nan 8.150 nan 0.000 0.442 122 T N 0.058 114.686 114.554 0.123 0.000 2.684 122 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 122 T C 1.946 176.790 174.700 0.241 0.000 1.036 122 T CA 1.551 63.802 62.100 0.252 0.000 1.148 122 T CB -0.763 68.215 68.868 0.185 0.000 0.863 122 T HN 0.585 nan 8.240 nan 0.000 0.436 123 G N 0.805 109.686 108.800 0.135 0.000 2.448 123 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 123 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 123 G C 1.467 176.453 174.900 0.143 0.000 1.127 123 G CA 0.452 45.626 45.100 0.124 0.000 0.766 123 G HN 0.436 nan 8.290 nan 0.000 0.552 124 L N -0.216 121.077 121.223 0.116 0.000 2.162 124 L HA 0.199 4.539 4.340 -0.000 0.000 0.205 124 L C 2.729 179.696 176.870 0.162 0.000 1.086 124 L CA 0.301 55.223 54.840 0.137 0.000 0.778 124 L CB -0.151 41.979 42.059 0.120 0.000 0.928 124 L HN 0.164 nan 8.230 nan 0.000 0.446 125 I N -0.659 119.966 120.570 0.091 0.000 2.179 125 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 125 I C 2.618 178.715 176.117 -0.034 0.000 1.088 125 I CA 1.011 62.272 61.300 -0.065 0.000 1.357 125 I CB -0.238 37.577 38.000 -0.310 0.000 1.051 125 I HN 0.279 nan 8.210 nan 0.000 0.409 126 Q N 0.677 120.573 119.800 0.161 0.000 2.096 126 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 126 Q C 2.130 178.207 176.000 0.127 0.000 0.982 126 Q CA 1.940 57.873 55.803 0.216 0.000 0.850 126 Q CB -0.715 28.188 28.738 0.276 0.000 0.901 126 Q HN 0.584 nan 8.270 nan 0.000 0.422 127 Y N -0.058 120.262 120.300 0.033 0.000 2.165 127 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 127 Y C 1.979 177.857 175.900 -0.036 0.000 1.155 127 Y CA 2.180 60.286 58.100 0.011 0.000 1.164 127 Y CB -0.653 37.826 38.460 0.031 0.000 0.978 127 Y HN 0.184 nan 8.280 nan 0.000 0.513 128 A N 0.232 123.041 122.820 -0.018 0.000 1.902 128 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 128 A C 2.275 179.701 177.584 -0.264 0.000 1.181 128 A CA 1.787 53.695 52.037 -0.215 0.000 0.623 128 A CB -1.143 17.733 19.000 -0.206 0.000 0.818 128 A HN 0.562 nan 8.150 nan 0.000 0.443 129 L N -0.425 120.696 121.223 -0.170 0.000 2.131 129 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 129 L C 1.754 178.549 176.870 -0.124 0.000 1.092 129 L CA 1.298 56.059 54.840 -0.132 0.000 0.759 129 L CB -0.430 41.594 42.059 -0.059 0.000 0.903 129 L HN 0.326 nan 8.230 nan 0.000 0.435 130 D N -0.889 119.429 120.400 -0.137 0.000 2.234 130 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 130 D C 2.138 178.305 176.300 -0.221 0.000 0.962 130 D CA 0.717 54.630 54.000 -0.145 0.000 0.855 130 D CB 0.088 40.817 40.800 -0.118 0.000 0.951 130 D HN 0.199 nan 8.370 nan 0.000 0.500 131 Q N -0.465 119.135 119.800 -0.333 0.000 2.378 131 Q HA 0.108 4.447 4.340 -0.000 0.000 0.205 131 Q C 1.333 177.202 176.000 -0.218 0.000 0.954 131 Q CA 1.109 56.706 55.803 -0.344 0.000 0.901 131 Q CB 0.218 28.668 28.738 -0.481 0.000 0.981 131 Q HN 0.361 nan 8.270 nan 0.000 0.483 132 G N -1.698 106.988 108.800 -0.190 0.000 2.255 132 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.196 132 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.196 132 G C -0.165 174.649 174.900 -0.143 0.000 0.998 132 G CA -0.075 44.942 45.100 -0.137 0.000 0.656 132 G HN 0.153 nan 8.290 nan 0.000 0.490 133 V N 1.773 121.556 119.914 -0.219 0.000 2.617 133 V HA 0.194 4.314 4.120 -0.000 0.000 0.304 133 V C 1.028 177.020 176.094 -0.170 0.000 1.040 133 V CA 0.630 62.778 62.300 -0.253 0.000 1.149 133 V CB 1.163 32.664 31.823 -0.536 0.000 0.914 133 V HN 0.402 nan 8.190 nan 0.000 0.487 134 N N 4.610 123.246 118.700 -0.107 0.000 3.303 134 N HA 0.115 4.854 4.740 -0.000 0.000 0.304 134 N C -0.454 175.016 175.510 -0.067 0.000 1.302 134 N CA -0.166 52.842 53.050 -0.070 0.000 1.213 134 N CB -0.024 38.442 38.487 -0.035 0.000 1.481 134 N HN 0.494 nan 8.380 nan 0.000 0.546 135 V N 1.428 121.279 119.914 -0.105 0.000 2.529 135 V HA 0.097 4.217 4.120 -0.000 0.000 0.292 135 V C 1.529 177.569 176.094 -0.089 0.000 1.028 135 V CA 0.540 62.777 62.300 -0.105 0.000 1.074 135 V CB 0.701 32.422 31.823 -0.170 0.000 0.958 135 V HN 0.682 nan 8.190 nan 0.000 0.481 136 T N 0.724 115.239 114.554 -0.066 0.000 2.980 136 T HA 0.243 4.592 4.350 -0.000 0.000 0.252 136 T C 0.407 175.053 174.700 -0.090 0.000 0.962 136 T CA -0.131 61.932 62.100 -0.062 0.000 0.932 136 T CB 0.442 69.292 68.868 -0.029 0.000 1.188 136 T HN 0.525 nan 8.240 nan 0.000 0.500 137 Q N 0.913 120.657 119.800 -0.093 0.000 2.323 137 Q HA 0.670 5.010 4.340 -0.000 0.000 0.271 137 Q C -1.871 173.989 176.000 -0.233 0.000 1.048 137 Q CA -0.635 55.057 55.803 -0.184 0.000 0.792 137 Q CB 3.333 32.030 28.738 -0.068 0.000 1.280 137 Q HN 0.148 nan 8.270 nan 0.000 0.441 138 V N 3.788 123.442 119.914 -0.433 0.000 2.487 138 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 138 V C -1.094 174.657 176.094 -0.571 0.000 1.028 138 V CA -0.509 61.583 62.300 -0.347 0.000 0.860 138 V CB 1.078 32.733 31.823 -0.280 0.000 0.991 138 V HN 0.581 nan 8.190 nan 0.000 0.427 139 F N 3.953 123.822 119.950 -0.135 0.000 2.507 139 F HA 0.818 5.345 4.527 -0.000 0.000 0.325 139 F C -0.075 175.713 175.800 -0.021 0.000 1.116 139 F CA -0.822 57.085 58.000 -0.156 0.000 0.930 139 F CB 2.144 40.955 39.000 -0.315 0.000 1.146 139 F HN 0.320 nan 8.300 nan 0.000 0.447 140 V N 2.188 122.218 119.914 0.194 0.000 3.048 140 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 140 V C -1.802 174.447 176.094 0.258 0.000 1.214 140 V CA -0.573 61.864 62.300 0.228 0.000 0.984 140 V CB 2.415 34.375 31.823 0.229 0.000 1.054 140 V HN 0.786 nan 8.190 nan 0.000 0.430 141 D N 2.628 123.179 120.400 0.251 0.000 2.210 141 D HA 0.581 5.220 4.640 -0.000 0.000 0.249 141 D C -0.377 176.052 176.300 0.216 0.000 1.078 141 D CA 0.204 54.331 54.000 0.211 0.000 0.875 141 D CB 1.856 42.749 40.800 0.154 0.000 1.175 141 D HN 0.768 nan 8.370 nan 0.000 0.440 142 T N 1.744 116.408 114.554 0.184 0.000 2.940 142 T HA 0.373 4.723 4.350 -0.000 0.000 0.288 142 T C 1.129 175.883 174.700 0.091 0.000 1.033 142 T CA -0.428 61.760 62.100 0.147 0.000 1.033 142 T CB 1.347 70.326 68.868 0.185 0.000 1.079 142 T HN 0.263 nan 8.240 nan 0.000 0.496 143 V N 1.847 121.797 119.914 0.060 0.000 2.575 143 V HA 0.473 4.593 4.120 -0.000 0.000 0.242 143 V C 1.459 177.572 176.094 0.031 0.000 1.045 143 V CA 1.400 63.721 62.300 0.035 0.000 1.065 143 V CB -1.075 30.756 31.823 0.013 0.000 0.717 143 V HN 0.832 nan 8.190 nan 0.000 0.467 144 G N 0.380 109.201 108.800 0.036 0.000 3.374 144 G HA2 0.533 4.493 3.960 -0.000 0.000 0.200 144 G HA3 0.533 4.493 3.960 -0.000 0.000 0.200 144 G C 0.352 175.284 174.900 0.054 0.000 1.801 144 G CA 0.058 45.179 45.100 0.035 0.000 0.842 144 G HN 0.786 nan 8.290 nan 0.000 0.688 145 M N 1.023 120.659 119.600 0.061 0.000 2.146 145 M HA 0.588 5.067 4.480 -0.000 0.000 0.357 145 M C -1.368 174.995 176.300 0.105 0.000 1.261 145 M CA -1.536 53.807 55.300 0.070 0.000 1.106 145 M CB 0.550 33.184 32.600 0.056 0.000 1.612 145 M HN 0.308 nan 8.290 nan 0.000 0.470 146 P HA 0.134 nan 4.420 nan 0.000 0.224 146 P C 1.568 178.929 177.300 0.102 0.000 1.157 146 P CA 1.683 64.864 63.100 0.134 0.000 0.799 146 P CB -0.012 31.755 31.700 0.111 0.000 0.809 147 E N 0.604 120.846 120.200 0.070 0.000 2.070 147 E HA -0.274 4.075 4.350 -0.000 0.000 0.197 147 E C 1.950 178.579 176.600 0.048 0.000 1.004 147 E CA 2.597 59.025 56.400 0.046 0.000 0.805 147 E CB -2.228 27.495 29.700 0.037 0.000 0.744 147 E HN 0.510 nan 8.360 nan 0.000 0.451 148 T N -2.575 112.022 114.554 0.073 0.000 2.812 148 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 148 T C 2.048 176.817 174.700 0.115 0.000 1.042 148 T CA 1.395 63.543 62.100 0.080 0.000 1.140 148 T CB -0.472 68.447 68.868 0.085 0.000 0.870 148 T HN 0.458 nan 8.240 nan 0.000 0.445 149 Y N 1.704 121.982 120.300 -0.036 0.000 2.314 149 Y HA 0.142 4.692 4.550 -0.000 0.000 0.293 149 Y C 2.665 178.505 175.900 -0.099 0.000 1.129 149 Y CA 0.758 58.783 58.100 -0.125 0.000 1.201 149 Y CB -0.588 37.756 38.460 -0.193 0.000 0.999 149 Y HN 0.294 nan 8.280 nan 0.000 0.541 150 Q N -0.328 119.413 119.800 -0.100 0.000 2.046 150 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 150 Q C 2.405 178.330 176.000 -0.125 0.000 0.975 150 Q CA 1.644 57.347 55.803 -0.166 0.000 0.836 150 Q CB -0.325 28.363 28.738 -0.084 0.000 0.896 150 Q HN 0.517 nan 8.270 nan 0.000 0.428 151 A N 0.561 123.345 122.820 -0.059 0.000 1.978 151 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 151 A C 2.234 179.789 177.584 -0.048 0.000 1.170 151 A CA 1.959 53.971 52.037 -0.042 0.000 0.636 151 A CB -0.939 18.052 19.000 -0.015 0.000 0.810 151 A HN 0.482 nan 8.150 nan 0.000 0.448 152 R N -0.409 120.063 120.500 -0.048 0.000 2.073 152 R HA 0.272 4.612 4.340 -0.000 0.000 0.229 152 R C 2.074 178.323 176.300 -0.085 0.000 1.120 152 R CA 1.398 57.476 56.100 -0.037 0.000 0.967 152 R CB -1.200 29.124 30.300 0.040 0.000 0.862 152 R HN 0.538 nan 8.270 nan 0.000 0.436 153 L N -0.228 120.904 121.223 -0.152 0.000 2.270 153 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 153 L C 2.771 179.633 176.870 -0.014 0.000 1.104 153 L CA 0.938 55.718 54.840 -0.101 0.000 0.804 153 L CB 0.148 42.056 42.059 -0.251 0.000 0.937 153 L HN 0.372 nan 8.230 nan 0.000 0.450 154 Q N -0.162 119.601 119.800 -0.061 0.000 2.187 154 Q HA -0.174 4.166 4.340 -0.000 0.000 0.199 154 Q C 2.083 178.057 176.000 -0.044 0.000 0.957 154 Q CA 1.435 57.217 55.803 -0.035 0.000 0.857 154 Q CB 0.100 28.806 28.738 -0.053 0.000 0.929 154 Q HN 0.407 nan 8.270 nan 0.000 0.453 155 Q N -1.145 118.612 119.800 -0.072 0.000 2.172 155 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 155 Q C 1.921 177.828 176.000 -0.154 0.000 0.964 155 Q CA 1.315 57.065 55.803 -0.088 0.000 0.855 155 Q CB 0.243 28.935 28.738 -0.076 0.000 0.918 155 Q HN 0.314 nan 8.270 nan 0.000 0.444 156 S N -0.078 115.479 115.700 -0.239 0.000 2.395 156 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 156 S C 0.096 174.225 174.600 -0.784 0.000 1.027 156 S CA 0.762 58.632 58.200 -0.549 0.000 0.965 156 S CB 0.168 62.958 63.200 -0.683 0.000 0.812 156 S HN 0.205 nan 8.310 nan 0.000 0.482 157 F N 0.545 120.456 119.950 -0.065 0.000 2.686 157 F HA 0.400 4.927 4.527 -0.000 0.000 0.365 157 F C -2.496 173.263 175.800 -0.067 0.000 1.196 157 F CA -2.175 55.786 58.000 -0.064 0.000 1.198 157 F CB 1.229 40.185 39.000 -0.073 0.000 1.454 157 F HN -0.060 nan 8.300 nan 0.000 0.539 158 P HA -0.013 nan 4.420 nan 0.000 0.226 158 P C 1.489 178.799 177.300 0.016 0.000 1.153 158 P CA 0.857 63.965 63.100 0.014 0.000 0.777 158 P CB 0.425 32.118 31.700 -0.012 0.000 0.794 159 G N -1.215 107.605 108.800 0.034 0.000 3.337 159 G HA2 0.220 4.180 3.960 -0.000 0.000 0.246 159 G HA3 0.220 4.180 3.960 -0.000 0.000 0.246 159 G C 0.132 175.032 174.900 -0.000 0.000 1.131 159 G CA 0.032 45.140 45.100 0.013 0.000 0.773 159 G HN 0.078 nan 8.290 nan 0.000 0.544 160 I N 0.668 121.239 120.570 0.002 0.000 2.474 160 I HA 0.419 4.588 4.170 -0.000 0.000 0.294 160 I C 0.229 176.297 176.117 -0.082 0.000 1.005 160 I CA -1.650 59.618 61.300 -0.052 0.000 1.113 160 I CB 1.006 38.950 38.000 -0.093 0.000 1.289 160 I HN 0.148 nan 8.210 nan 0.000 0.436 161 E N 5.647 125.773 120.200 -0.123 0.000 1.775 161 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 161 E C -0.420 176.024 176.600 -0.260 0.000 1.191 161 E CA -0.302 56.002 56.400 -0.161 0.000 1.048 161 E CB -0.206 29.405 29.700 -0.149 0.000 1.081 161 E HN 0.402 nan 8.360 nan 0.000 0.434 162 V N 2.576 122.362 119.914 -0.213 0.000 2.408 162 V HA 0.519 4.639 4.120 -0.000 0.000 0.267 162 V C 0.659 176.593 176.094 -0.267 0.000 1.047 162 V CA 0.008 62.155 62.300 -0.255 0.000 0.937 162 V CB 1.235 32.956 31.823 -0.169 0.000 0.999 162 V HN 0.680 nan 8.190 nan 0.000 0.472 163 T N 4.772 119.106 114.554 -0.368 0.000 2.841 163 T HA 0.563 4.912 4.350 -0.000 0.000 0.285 163 T C -1.187 173.418 174.700 -0.158 0.000 0.991 163 T CA -0.462 61.479 62.100 -0.265 0.000 0.966 163 T CB 1.499 70.190 68.868 -0.295 0.000 0.962 163 T HN 0.518 nan 8.240 nan 0.000 0.438 164 V N 4.023 123.910 119.914 -0.045 0.000 2.409 164 V HA 0.951 5.071 4.120 -0.000 0.000 0.291 164 V C -0.402 175.774 176.094 0.136 0.000 1.020 164 V CA -0.078 62.259 62.300 0.062 0.000 0.848 164 V CB 0.825 32.678 31.823 0.049 0.000 0.990 164 V HN 1.259 nan 8.190 nan 0.000 0.430 165 K N 4.641 125.164 120.400 0.205 0.000 2.468 165 K HA 0.914 5.234 4.320 -0.000 0.000 0.252 165 K C -0.196 176.512 176.600 0.180 0.000 0.932 165 K CA -0.206 56.201 56.287 0.199 0.000 0.794 165 K CB 1.736 34.391 32.500 0.259 0.000 1.241 165 K HN 1.869 nan 8.250 nan 0.000 0.428 166 A N 1.759 124.656 122.820 0.129 0.000 2.488 166 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 166 A C 0.720 178.353 177.584 0.083 0.000 1.083 166 A CA 1.030 53.127 52.037 0.100 0.000 0.768 166 A CB -0.394 18.649 19.000 0.073 0.000 1.017 166 A HN 1.276 nan 8.150 nan 0.000 0.496 167 K N 0.512 120.955 120.400 0.073 0.000 3.181 167 K HA -0.192 4.128 4.320 -0.000 0.000 0.269 167 K C 0.904 177.534 176.600 0.050 0.000 1.097 167 K CA 0.537 56.852 56.287 0.045 0.000 0.783 167 K CB -1.587 30.923 32.500 0.016 0.000 1.267 167 K HN 1.167 nan 8.250 nan 0.000 0.484 168 A N 0.880 123.773 122.820 0.121 0.000 1.897 168 A HA -0.190 4.129 4.320 -0.000 0.000 0.215 168 A C 1.505 179.179 177.584 0.150 0.000 1.181 168 A CA 1.899 54.065 52.037 0.216 0.000 0.620 168 A CB -0.318 18.886 19.000 0.341 0.000 0.821 168 A HN 0.764 nan 8.150 nan 0.000 0.443 169 D N 0.622 121.084 120.400 0.102 0.000 2.123 169 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 169 D C 1.718 178.021 176.300 0.006 0.000 0.992 169 D CA 1.505 55.543 54.000 0.063 0.000 0.833 169 D CB -0.410 40.417 40.800 0.046 0.000 0.954 169 D HN 0.386 nan 8.370 nan 0.000 0.455 170 A N -0.132 122.675 122.820 -0.023 0.000 1.969 170 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 170 A C 2.225 179.734 177.584 -0.125 0.000 1.169 170 A CA 0.798 52.801 52.037 -0.057 0.000 0.635 170 A CB -0.640 18.331 19.000 -0.048 0.000 0.810 170 A HN 0.289 nan 8.150 nan 0.000 0.445 171 L N -2.232 118.856 121.223 -0.225 0.000 2.168 171 L HA 0.101 4.441 4.340 -0.000 0.000 0.203 171 L C -0.037 176.458 176.870 -0.625 0.000 1.078 171 L CA 0.373 54.915 54.840 -0.497 0.000 0.780 171 L CB -0.049 41.543 42.059 -0.778 0.000 0.939 171 L HN 0.401 nan 8.230 nan 0.000 0.451 172 Y N -1.423 118.814 120.300 -0.104 0.000 2.393 172 Y HA 0.325 4.874 4.550 -0.000 0.000 0.341 172 Y C -1.784 174.043 175.900 -0.122 0.000 0.988 172 Y CA -2.737 55.247 58.100 -0.192 0.000 1.078 172 Y CB 0.344 38.569 38.460 -0.392 0.000 1.203 172 Y HN -0.188 nan 8.280 nan 0.000 0.453 173 P HA -0.127 nan 4.420 nan 0.000 0.225 173 P C 1.317 178.636 177.300 0.031 0.000 1.156 173 P CA 1.006 64.120 63.100 0.023 0.000 0.787 173 P CB 0.186 31.898 31.700 0.019 0.000 0.802 174 V N -3.265 116.666 119.914 0.029 0.000 2.488 174 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 174 V C 2.118 178.261 176.094 0.081 0.000 1.046 174 V CA 1.396 63.725 62.300 0.048 0.000 1.053 174 V CB -1.765 30.092 31.823 0.055 0.000 0.679 174 V HN -0.060 nan 8.190 nan 0.000 0.458 175 V N 2.207 122.183 119.914 0.103 0.000 2.358 175 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 175 V C 3.029 179.178 176.094 0.091 0.000 1.047 175 V CA 2.190 64.568 62.300 0.131 0.000 1.035 175 V CB -0.993 30.945 31.823 0.191 0.000 0.658 175 V HN 0.762 nan 8.190 nan 0.000 0.452 176 S N 1.405 117.145 115.700 0.067 0.000 2.402 176 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 176 S C 2.080 176.698 174.600 0.030 0.000 1.021 176 S CA 1.162 59.385 58.200 0.038 0.000 0.974 176 S CB -0.448 62.766 63.200 0.023 0.000 0.800 176 S HN 0.562 nan 8.310 nan 0.000 0.484 177 A N 1.889 124.729 122.820 0.033 0.000 1.930 177 A HA 0.398 4.718 4.320 -0.000 0.000 0.217 177 A C 2.468 180.076 177.584 0.039 0.000 1.175 177 A CA 1.485 53.536 52.037 0.024 0.000 0.627 177 A CB -1.300 17.706 19.000 0.011 0.000 0.815 177 A HN 0.861 nan 8.150 nan 0.000 0.443 178 A N -1.034 121.823 122.820 0.061 0.000 2.014 178 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 178 A C 2.372 179.980 177.584 0.040 0.000 1.163 178 A CA 1.801 53.884 52.037 0.078 0.000 0.652 178 A CB -0.645 18.424 19.000 0.114 0.000 0.808 178 A HN 0.509 nan 8.150 nan 0.000 0.449 179 S N -0.614 115.100 115.700 0.025 0.000 2.387 179 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 179 S C 1.817 176.401 174.600 -0.027 0.000 1.026 179 S CA 1.165 59.363 58.200 -0.004 0.000 0.972 179 S CB -0.425 62.778 63.200 0.004 0.000 0.814 179 S HN 0.464 nan 8.310 nan 0.000 0.477 180 I N 0.639 121.199 120.570 -0.017 0.000 2.193 180 I HA -0.139 4.031 4.170 -0.000 0.000 0.240 180 I C 2.707 178.774 176.117 -0.084 0.000 1.084 180 I CA 0.942 62.222 61.300 -0.034 0.000 1.365 180 I CB -0.503 37.499 38.000 0.002 0.000 1.064 180 I HN 0.436 nan 8.210 nan 0.000 0.410 181 C N 0.739 120.017 119.300 -0.035 0.000 2.401 181 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 181 C C 3.117 177.996 174.990 -0.185 0.000 1.233 181 C CA 1.294 60.260 59.018 -0.087 0.000 1.753 181 C CB -1.101 26.668 27.740 0.048 0.000 2.029 181 C HN 0.576 nan 8.230 nan 0.000 0.478 182 A N 0.027 122.787 122.820 -0.100 0.000 1.929 182 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 182 A C 2.354 179.856 177.584 -0.137 0.000 1.176 182 A CA 2.370 54.346 52.037 -0.101 0.000 0.628 182 A CB -0.877 18.074 19.000 -0.082 0.000 0.816 182 A HN 0.677 nan 8.150 nan 0.000 0.444 183 K N -0.566 119.753 120.400 -0.135 0.000 2.057 183 K HA 0.075 4.395 4.320 -0.000 0.000 0.206 183 K C 2.197 178.692 176.600 -0.175 0.000 1.050 183 K CA 1.504 57.713 56.287 -0.129 0.000 0.935 183 K CB -1.569 30.874 32.500 -0.095 0.000 0.715 183 K HN 0.465 nan 8.250 nan 0.000 0.439 184 V N 0.658 120.416 119.914 -0.259 0.000 2.343 184 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 184 V C 2.671 178.558 176.094 -0.346 0.000 1.051 184 V CA 2.319 64.409 62.300 -0.350 0.000 1.036 184 V CB -0.569 30.921 31.823 -0.555 0.000 0.654 184 V HN 0.642 nan 8.190 nan 0.000 0.451 185 A N 0.021 122.630 122.820 -0.352 0.000 1.930 185 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 185 A C 2.367 179.867 177.584 -0.141 0.000 1.175 185 A CA 1.961 53.851 52.037 -0.245 0.000 0.627 185 A CB -0.622 18.262 19.000 -0.193 0.000 0.815 185 A HN 0.624 nan 8.150 nan 0.000 0.443 186 R N -0.383 120.037 120.500 -0.132 0.000 2.066 186 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 186 R C 2.036 178.278 176.300 -0.097 0.000 1.131 186 R CA 1.955 57.993 56.100 -0.104 0.000 0.955 186 R CB -0.799 29.429 30.300 -0.119 0.000 0.851 186 R HN 0.496 nan 8.270 nan 0.000 0.432 187 D N 0.018 120.351 120.400 -0.112 0.000 2.178 187 D HA -0.210 4.430 4.640 -0.000 0.000 0.201 187 D C 1.826 178.081 176.300 -0.076 0.000 0.980 187 D CA 1.318 55.262 54.000 -0.093 0.000 0.842 187 D CB -0.420 40.321 40.800 -0.098 0.000 0.948 187 D HN 0.417 nan 8.370 nan 0.000 0.472 188 Q N -0.611 119.133 119.800 -0.093 0.000 2.230 188 Q HA 0.221 4.560 4.340 -0.000 0.000 0.202 188 Q C 2.213 178.199 176.000 -0.022 0.000 0.963 188 Q CA 1.520 57.281 55.803 -0.069 0.000 0.866 188 Q CB -0.143 28.532 28.738 -0.105 0.000 0.931 188 Q HN 0.513 nan 8.270 nan 0.000 0.452 189 A N -0.348 122.469 122.820 -0.006 0.000 1.872 189 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 189 A C 2.114 179.790 177.584 0.153 0.000 1.187 189 A CA 1.532 53.615 52.037 0.076 0.000 0.614 189 A CB -0.982 18.068 19.000 0.083 0.000 0.826 189 A HN 0.391 nan 8.150 nan 0.000 0.442 190 V N -2.199 117.755 119.914 0.066 0.000 2.515 190 V HA -0.013 4.107 4.120 -0.000 0.000 0.250 190 V C 2.512 178.625 176.094 0.031 0.000 1.058 190 V CA 2.402 64.726 62.300 0.040 0.000 1.064 190 V CB -1.648 30.154 31.823 -0.034 0.000 0.675 190 V HN 0.545 nan 8.190 nan 0.000 0.461 191 K N 0.831 121.241 120.400 0.017 0.000 2.217 191 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 191 K C 2.180 178.795 176.600 0.026 0.000 1.051 191 K CA 1.675 57.968 56.287 0.009 0.000 0.952 191 K CB -0.922 31.573 32.500 -0.008 0.000 0.736 191 K HN 0.788 nan 8.250 nan 0.000 0.453 192 K N -0.948 119.476 120.400 0.039 0.000 2.374 192 K HA 0.281 4.601 4.320 -0.000 0.000 0.202 192 K C 0.101 176.709 176.600 0.014 0.000 1.040 192 K CA -0.271 56.029 56.287 0.021 0.000 1.085 192 K CB -0.653 31.847 32.500 0.001 0.000 0.873 192 K HN 0.565 nan 8.250 nan 0.000 0.539 193 W N 1.752 122.953 121.300 -0.165 0.000 2.257 193 W HA 0.128 4.787 4.660 -0.000 0.000 0.337 193 W C 0.623 176.945 176.519 -0.329 0.000 1.321 193 W CA 0.810 57.990 57.345 -0.274 0.000 1.267 193 W CB 0.607 29.819 29.460 -0.414 0.000 1.187 193 W HN 0.388 nan 8.180 nan 0.000 0.565 194 Q N 4.921 124.348 119.800 -0.620 0.000 2.348 194 Q HA 0.276 4.616 4.340 -0.000 0.000 0.265 194 Q C -1.141 174.530 176.000 -0.548 0.000 0.998 194 Q CA -0.794 54.755 55.803 -0.424 0.000 0.831 194 Q CB 0.561 29.091 28.738 -0.347 0.000 1.251 194 Q HN 0.320 nan 8.270 nan 0.000 0.456 195 F N 1.979 121.924 119.950 -0.009 0.000 2.429 195 F HA 0.128 4.655 4.527 -0.000 0.000 0.348 195 F C 0.449 176.274 175.800 0.043 0.000 1.109 195 F CA -0.478 57.616 58.000 0.158 0.000 1.232 195 F CB 0.921 40.043 39.000 0.204 0.000 1.157 195 F HN 0.233 nan 8.300 nan 0.000 0.564 196 V N 2.693 122.768 119.914 0.269 0.000 2.223 196 V HA 0.502 4.621 4.120 -0.000 0.000 0.249 196 V C 0.156 176.341 176.094 0.153 0.000 1.233 196 V CA 0.274 62.660 62.300 0.143 0.000 1.131 196 V CB -0.921 30.965 31.823 0.106 0.000 1.298 196 V HN 0.875 nan 8.190 nan 0.000 0.498 208 S N -0.107 115.557 115.700 -0.060 0.000 2.377 208 S HA 0.411 4.881 4.470 -0.000 0.000 0.223 208 S C 1.957 176.494 174.600 -0.105 0.000 1.030 208 S CA 2.084 60.261 58.200 -0.039 0.000 0.970 208 S CB 0.241 63.462 63.200 0.036 0.000 0.830 208 S HN 2.398 nan 8.310 nan 0.000 0.473 209 G N -0.437 108.268 108.800 -0.159 0.000 3.033 209 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.196 209 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.196 209 G C -0.050 174.661 174.900 -0.315 0.000 1.078 209 G CA -0.270 44.643 45.100 -0.312 0.000 0.805 209 G HN 0.458 nan 8.290 nan 0.000 0.472 210 Y N 2.236 122.456 120.300 -0.133 0.000 2.550 210 Y HA 0.265 4.815 4.550 -0.000 0.000 0.343 210 Y C -0.573 175.289 175.900 -0.063 0.000 1.245 210 Y CA -0.218 57.834 58.100 -0.081 0.000 1.462 210 Y CB 0.697 39.129 38.460 -0.046 0.000 1.340 210 Y HN 0.088 nan 8.280 nan 0.000 0.604 211 P HA -0.142 nan 4.420 nan 0.000 0.215 211 P C -0.345 177.002 177.300 0.078 0.000 1.157 211 P CA 1.509 64.668 63.100 0.100 0.000 0.863 211 P CB 0.249 32.047 31.700 0.162 0.000 0.787 212 N N 1.263 120.013 118.700 0.083 0.000 3.034 212 N HA 0.111 4.850 4.740 -0.000 0.000 0.265 212 N C -0.639 174.895 175.510 0.040 0.000 1.166 212 N CA 0.385 53.464 53.050 0.048 0.000 1.081 212 N CB -0.573 37.931 38.487 0.029 0.000 1.378 212 N HN 0.167 nan 8.380 nan 0.000 0.520 213 D N 0.647 121.072 120.400 0.043 0.000 2.857 213 D HA 0.229 4.869 4.640 -0.000 0.000 0.227 213 D C -1.957 174.366 176.300 0.038 0.000 1.192 213 D CA -1.642 52.379 54.000 0.036 0.000 0.857 213 D CB 3.069 43.892 40.800 0.038 0.000 1.645 213 D HN 0.014 nan 8.370 nan 0.000 0.482 214 P HA -0.122 nan 4.420 nan 0.000 0.216 214 P C 1.187 178.522 177.300 0.059 0.000 1.153 214 P CA 1.533 64.658 63.100 0.042 0.000 0.848 214 P CB 0.262 31.982 31.700 0.034 0.000 0.787 215 K N 0.343 120.777 120.400 0.056 0.000 2.148 215 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 215 K C 2.156 178.821 176.600 0.108 0.000 1.050 215 K CA 2.173 58.507 56.287 0.078 0.000 0.942 215 K CB -2.126 30.405 32.500 0.052 0.000 0.724 215 K HN 0.495 nan 8.250 nan 0.000 0.446 216 T N -1.231 113.360 114.554 0.062 0.000 2.732 216 T HA -0.078 4.272 4.350 -0.000 0.000 0.261 216 T C 2.182 176.953 174.700 0.118 0.000 1.040 216 T CA 1.501 63.631 62.100 0.050 0.000 1.145 216 T CB -0.161 68.688 68.868 -0.033 0.000 0.866 216 T HN 0.388 nan 8.240 nan 0.000 0.427 217 K N 1.483 121.936 120.400 0.089 0.000 2.209 217 K HA 0.217 4.537 4.320 -0.000 0.000 0.204 217 K C 2.256 178.930 176.600 0.123 0.000 1.048 217 K CA 1.053 57.395 56.287 0.091 0.000 0.940 217 K CB -0.624 31.916 32.500 0.067 0.000 0.729 217 K HN 0.513 nan 8.250 nan 0.000 0.451 218 A N -0.886 122.019 122.820 0.142 0.000 1.975 218 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 218 A C 1.890 179.593 177.584 0.199 0.000 1.170 218 A CA 0.636 52.758 52.037 0.141 0.000 0.656 218 A CB -0.805 18.266 19.000 0.117 0.000 0.821 218 A HN 0.612 nan 8.150 nan 0.000 0.449 219 W N 0.475 121.815 121.300 0.066 0.000 2.363 219 W HA -0.145 4.515 4.660 -0.000 0.000 0.296 219 W C 1.490 178.116 176.519 0.178 0.000 1.212 219 W CA 1.722 59.131 57.345 0.106 0.000 1.260 219 W CB -0.175 29.292 29.460 0.013 0.000 1.131 219 W HN 0.257 nan 8.180 nan 0.000 0.530 220 L N 1.058 122.489 121.223 0.347 0.000 2.083 220 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 220 L C 2.524 179.567 176.870 0.287 0.000 1.083 220 L CA 1.638 56.660 54.840 0.303 0.000 0.752 220 L CB -0.856 41.304 42.059 0.169 0.000 0.899 220 L HN -0.150 nan 8.230 nan 0.000 0.433 221 K N -0.524 119.974 120.400 0.162 0.000 2.057 221 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 221 K C 1.893 178.488 176.600 -0.009 0.000 1.050 221 K CA 0.977 57.314 56.287 0.084 0.000 0.935 221 K CB -0.346 32.194 32.500 0.065 0.000 0.715 221 K HN 0.344 nan 8.250 nan 0.000 0.439 222 E N 0.536 120.701 120.200 -0.059 0.000 2.482 222 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 222 E C 0.189 176.489 176.600 -0.499 0.000 1.047 222 E CA 0.645 56.915 56.400 -0.217 0.000 0.869 222 E CB 0.178 29.770 29.700 -0.181 0.000 0.836 222 E HN 0.398 nan 8.360 nan 0.000 0.520 223 H N -1.822 117.040 119.070 -0.348 0.000 2.916 223 H HA 0.208 4.763 4.556 -0.000 0.000 0.262 223 H C -0.259 174.992 175.328 -0.129 0.000 1.178 223 H CA -0.276 55.560 56.048 -0.353 0.000 1.090 223 H CB 1.066 30.348 29.762 -0.800 0.000 1.657 223 H HN -0.131 nan 8.280 nan 0.000 0.601 224 V N 1.345 121.228 119.914 -0.051 0.000 2.686 224 V HA 0.173 4.293 4.120 -0.000 0.000 0.295 224 V C -0.072 175.903 176.094 -0.198 0.000 1.055 224 V CA 0.082 62.239 62.300 -0.238 0.000 1.050 224 V CB 1.457 33.179 31.823 -0.168 0.000 0.984 224 V HN 0.297 nan 8.190 nan 0.000 0.482 225 E N 6.287 126.345 120.200 -0.236 0.000 2.275 225 E HA 0.423 4.773 4.350 -0.000 0.000 0.270 225 E C -2.331 174.214 176.600 -0.092 0.000 0.882 225 E CA -1.804 54.539 56.400 -0.096 0.000 0.758 225 E CB 2.536 32.246 29.700 0.017 0.000 1.195 225 E HN 0.451 nan 8.360 nan 0.000 0.419 226 P HA -0.036 nan 4.420 nan 0.000 0.230 226 P C 0.970 178.221 177.300 -0.081 0.000 1.158 226 P CA 0.508 63.568 63.100 -0.067 0.000 0.769 226 P CB 0.495 32.163 31.700 -0.054 0.000 0.807 227 V N -2.197 117.660 119.914 -0.095 0.000 2.602 227 V HA 0.054 4.174 4.120 -0.000 0.000 0.235 227 V C 1.822 177.749 176.094 -0.278 0.000 1.087 227 V CA 1.044 63.199 62.300 -0.242 0.000 1.117 227 V CB -1.138 30.463 31.823 -0.369 0.000 0.820 227 V HN -0.090 nan 8.190 nan 0.000 0.490 228 F N 0.750 120.716 119.950 0.026 0.000 2.512 228 F HA 0.429 4.956 4.527 -0.000 0.000 0.296 228 F C 1.939 177.825 175.800 0.144 0.000 1.110 228 F CA 1.101 59.150 58.000 0.082 0.000 1.446 228 F CB -0.115 38.940 39.000 0.093 0.000 1.092 228 F HN 0.361 nan 8.300 nan 0.000 0.554 229 G N 0.540 109.436 108.800 0.160 0.000 4.951 229 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.295 229 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.295 229 G C -0.081 174.599 174.900 -0.367 0.000 1.540 229 G CA 0.045 45.091 45.100 -0.090 0.000 1.044 229 G HN 0.128 nan 8.290 nan 0.000 0.731 230 F N 3.057 123.220 119.950 0.355 0.000 2.620 230 F HA 0.705 5.232 4.527 -0.000 0.000 0.320 230 F C -1.776 174.247 175.800 0.372 0.000 1.069 230 F CA -1.423 56.703 58.000 0.210 0.000 0.953 230 F CB 1.667 40.600 39.000 -0.112 0.000 1.322 230 F HN 0.309 nan 8.300 nan 0.000 0.479 231 P HA 0.114 nan 4.420 nan 0.000 0.274 231 P C -0.192 177.441 177.300 0.556 0.000 1.260 231 P CA -0.186 63.208 63.100 0.490 0.000 0.793 231 P CB 0.753 32.751 31.700 0.496 0.000 1.048 232 Q N -0.815 119.292 119.800 0.511 0.000 2.364 232 Q HA -0.132 4.208 4.340 -0.000 0.000 0.209 232 Q C 1.735 177.982 176.000 0.410 0.000 0.977 232 Q CA 1.015 57.103 55.803 0.475 0.000 0.885 232 Q CB -0.465 28.509 28.738 0.394 0.000 0.941 232 Q HN 0.479 nan 8.270 nan 0.000 0.464 233 F N 0.591 120.653 119.950 0.187 0.000 2.333 233 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 233 F C 0.516 176.147 175.800 -0.281 0.000 1.083 233 F CA 0.153 57.982 58.000 -0.285 0.000 1.395 233 F CB 0.540 39.294 39.000 -0.410 0.000 1.056 233 F HN -0.251 nan 8.300 nan 0.000 0.529 234 V N 1.698 121.549 119.914 -0.105 0.000 2.465 234 V HA 0.215 4.335 4.120 -0.000 0.000 0.279 234 V C -0.031 175.874 176.094 -0.315 0.000 1.045 234 V CA -0.691 61.401 62.300 -0.347 0.000 0.938 234 V CB 1.317 32.914 31.823 -0.377 0.000 0.986 234 V HN -0.004 nan 8.190 nan 0.000 0.467 235 R N 3.219 123.428 120.500 -0.485 0.000 2.248 235 R HA 0.307 4.647 4.340 -0.000 0.000 0.337 235 R C 0.437 176.670 176.300 -0.111 0.000 1.085 235 R CA -0.042 55.852 56.100 -0.344 0.000 0.934 235 R CB 0.067 29.850 30.300 -0.861 0.000 1.034 235 R HN 0.663 nan 8.270 nan 0.000 0.465 236 F N 0.345 120.308 119.950 0.021 0.000 2.216 236 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 236 F C 2.366 178.273 175.800 0.178 0.000 1.085 236 F CA 1.439 59.512 58.000 0.123 0.000 1.326 236 F CB 0.079 39.167 39.000 0.147 0.000 1.027 236 F HN 0.516 nan 8.300 nan 0.000 0.497 237 S N -1.442 114.500 115.700 0.404 0.000 2.469 237 S HA -0.188 4.281 4.470 -0.000 0.000 0.238 237 S C 0.698 175.527 174.600 0.383 0.000 0.998 237 S CA 0.133 58.555 58.200 0.369 0.000 0.957 237 S CB -0.738 62.682 63.200 0.367 0.000 0.764 237 S HN 0.287 nan 8.310 nan 0.000 0.514 238 W N 1.955 123.253 121.300 -0.004 0.000 2.216 238 W HA 0.352 5.011 4.660 -0.000 0.000 0.326 238 W C 2.077 178.586 176.519 -0.017 0.000 1.319 238 W CA -0.407 56.918 57.345 -0.033 0.000 1.213 238 W CB 0.601 30.010 29.460 -0.086 0.000 1.171 238 W HN 0.352 nan 8.180 nan 0.000 0.557 239 R N 1.031 121.573 120.500 0.070 0.000 2.105 239 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 239 R C 1.846 178.195 176.300 0.081 0.000 1.135 239 R CA 2.342 58.471 56.100 0.049 0.000 0.967 239 R CB -1.704 28.587 30.300 -0.014 0.000 0.861 239 R HN 0.628 nan 8.270 nan 0.000 0.442 240 T N 0.378 114.992 114.554 0.100 0.000 2.684 240 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 240 T C 2.363 177.097 174.700 0.057 0.000 1.036 240 T CA 1.763 63.910 62.100 0.079 0.000 1.148 240 T CB -0.485 68.434 68.868 0.087 0.000 0.863 240 T HN 0.680 nan 8.240 nan 0.000 0.436 241 A N 1.074 123.914 122.820 0.033 0.000 1.930 241 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 241 A C 2.674 180.346 177.584 0.147 0.000 1.176 241 A CA 1.650 53.664 52.037 -0.038 0.000 0.632 241 A CB -1.267 17.582 19.000 -0.252 0.000 0.819 241 A HN 0.568 nan 8.150 nan 0.000 0.445 242 Q N -0.305 119.589 119.800 0.158 0.000 2.084 242 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 242 Q C 2.252 178.348 176.000 0.160 0.000 0.978 242 Q CA 2.585 58.498 55.803 0.184 0.000 0.844 242 Q CB -1.874 26.954 28.738 0.150 0.000 0.898 242 Q HN 0.938 nan 8.270 nan 0.000 0.426 243 T N -1.425 113.205 114.554 0.127 0.000 2.770 243 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 243 T C 1.986 176.759 174.700 0.123 0.000 1.039 243 T CA 1.172 63.336 62.100 0.107 0.000 1.142 243 T CB -0.381 68.535 68.868 0.080 0.000 0.868 243 T HN 0.485 nan 8.240 nan 0.000 0.435 244 I N 0.447 121.109 120.570 0.153 0.000 2.454 244 I HA -0.026 4.143 4.170 -0.000 0.000 0.254 244 I C 2.204 178.433 176.117 0.186 0.000 1.156 244 I CA 0.943 62.351 61.300 0.180 0.000 1.433 244 I CB -0.099 38.040 38.000 0.231 0.000 1.082 244 I HN 0.246 nan 8.210 nan 0.000 0.432 245 L N 0.828 122.183 121.223 0.221 0.000 2.109 245 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 245 L C 2.938 179.877 176.870 0.115 0.000 1.086 245 L CA 1.586 56.530 54.840 0.174 0.000 0.760 245 L CB -0.788 41.432 42.059 0.269 0.000 0.910 245 L HN 0.335 nan 8.230 nan 0.000 0.437 246 E N 0.564 120.833 120.200 0.116 0.000 2.268 246 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 246 E C 2.135 178.771 176.600 0.060 0.000 0.995 246 E CA 1.583 58.035 56.400 0.086 0.000 0.836 246 E CB -0.598 29.154 29.700 0.085 0.000 0.763 246 E HN 0.603 nan 8.360 nan 0.000 0.491 247 K N 0.297 120.732 120.400 0.059 0.000 2.161 247 K HA 0.211 4.531 4.320 -0.000 0.000 0.205 247 K C 2.126 178.742 176.600 0.025 0.000 1.035 247 K CA 1.060 57.372 56.287 0.041 0.000 0.970 247 K CB -0.165 32.363 32.500 0.046 0.000 0.866 247 K HN 0.308 nan 8.250 nan 0.000 0.461 248 E N 0.262 120.476 120.200 0.023 0.000 2.299 248 E HA 0.281 4.631 4.350 -0.000 0.000 0.193 248 E C 0.486 177.067 176.600 -0.033 0.000 0.998 248 E CA 0.693 57.089 56.400 -0.006 0.000 0.851 248 E CB 0.597 30.292 29.700 -0.009 0.000 0.795 248 E HN 0.633 nan 8.360 nan 0.000 0.492 249 A N 0.307 123.112 122.820 -0.025 0.000 2.354 249 A HA 0.673 4.993 4.320 -0.000 0.000 0.321 249 A C -0.069 177.507 177.584 -0.015 0.000 1.125 249 A CA -0.217 51.799 52.037 -0.036 0.000 0.799 249 A CB 0.577 19.550 19.000 -0.045 0.000 1.293 249 A HN 0.122 nan 8.150 nan 0.000 0.452 250 E N 0.818 120.999 120.200 -0.032 0.000 2.415 250 E HA 0.335 4.685 4.350 -0.000 0.000 0.262 250 E C -0.639 175.950 176.600 -0.019 0.000 1.038 250 E CA 0.230 56.609 56.400 -0.035 0.000 0.921 250 E CB -0.219 29.443 29.700 -0.064 0.000 0.950 250 E HN 0.653 nan 8.360 nan 0.000 0.438 251 D N 0.161 120.552 120.400 -0.015 0.000 2.417 251 D HA 0.334 4.974 4.640 -0.000 0.000 0.250 251 D C -0.547 175.733 176.300 -0.033 0.000 1.166 251 D CA 0.200 54.199 54.000 -0.001 0.000 0.881 251 D CB 1.476 42.277 40.800 0.001 0.000 1.164 251 D HN 0.327 nan 8.370 nan 0.000 0.467 252 V N 4.099 124.006 119.914 -0.012 0.000 2.487 252 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 252 V C -1.027 175.012 176.094 -0.092 0.000 1.028 252 V CA -0.632 61.603 62.300 -0.109 0.000 0.860 252 V CB 1.130 32.869 31.823 -0.140 0.000 0.991 252 V HN 0.379 nan 8.190 nan 0.000 0.427 253 I N 6.945 127.392 120.570 -0.205 0.000 2.378 253 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 253 I C -0.606 175.382 176.117 -0.215 0.000 0.992 253 I CA -0.030 61.215 61.300 -0.092 0.000 1.154 253 I CB 1.430 39.405 38.000 -0.041 0.000 1.315 253 I HN 0.535 nan 8.210 nan 0.000 0.448 254 W N 3.463 124.766 121.300 0.005 0.000 2.578 254 W HA 0.442 5.102 4.660 -0.000 0.000 0.364 254 W C 1.607 178.130 176.519 0.005 0.000 1.144 254 W CA -0.561 56.786 57.345 0.004 0.000 1.242 254 W CB 0.579 30.044 29.460 0.008 0.000 1.382 254 W HN 0.571 nan 8.180 nan 0.000 0.625 255 E N 0.500 120.859 120.200 0.265 0.000 2.130 255 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 255 E C 1.434 178.110 176.600 0.127 0.000 0.998 255 E CA 2.138 58.628 56.400 0.150 0.000 0.806 255 E CB 0.023 29.803 29.700 0.133 0.000 0.738 255 E HN 0.608 nan 8.360 nan 0.000 0.459 256 D N -0.475 120.014 120.400 0.148 0.000 2.262 256 D HA -0.045 4.595 4.640 -0.000 0.000 0.212 256 D C 1.334 177.695 176.300 0.102 0.000 0.964 256 D CA 0.079 54.136 54.000 0.094 0.000 0.875 256 D CB -0.215 40.616 40.800 0.053 0.000 0.996 256 D HN -0.047 nan 8.370 nan 0.000 0.497 286 R N -0.405 120.199 120.500 0.174 0.000 2.119 286 R HA 0.064 4.404 4.340 -0.000 0.000 0.222 286 R C 2.033 178.394 176.300 0.102 0.000 1.088 286 R CA 2.287 58.457 56.100 0.116 0.000 0.984 286 R CB -1.267 29.079 30.300 0.077 0.000 0.884 286 R HN 1.019 nan 8.270 nan 0.000 0.447 287 Y N 0.514 120.782 120.300 -0.053 0.000 2.114 287 Y HA -0.168 4.382 4.550 0.001 0.000 0.284 287 Y C 1.994 177.760 175.900 -0.224 0.000 1.143 287 Y CA 2.248 60.222 58.100 -0.210 0.000 1.135 287 Y CB -0.303 37.913 38.460 -0.408 0.000 0.980 287 Y HN 0.219 nan 8.280 nan 0.000 0.499 288 F N -0.251 119.785 119.950 0.143 0.000 2.102 288 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 288 F C 2.786 178.567 175.800 -0.031 0.000 1.105 288 F CA 1.801 59.830 58.000 0.049 0.000 1.239 288 F CB -1.338 37.731 39.000 0.115 0.000 0.991 288 F HN 0.166 nan 8.300 nan 0.000 0.474 289 L N 0.493 121.817 121.223 0.168 0.000 2.046 289 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 289 L C 2.349 179.225 176.870 0.010 0.000 1.077 289 L CA 2.698 57.585 54.840 0.078 0.000 0.747 289 L CB -2.157 39.946 42.059 0.073 0.000 0.896 289 L HN 0.340 nan 8.230 nan 0.000 0.432 290 E N -0.071 120.108 120.200 -0.035 0.000 2.204 290 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 290 E C 2.248 178.779 176.600 -0.116 0.000 0.989 290 E CA 1.187 57.541 56.400 -0.076 0.000 0.824 290 E CB -0.558 29.082 29.700 -0.099 0.000 0.756 290 E HN 0.829 nan 8.360 nan 0.000 0.477 291 R N -1.595 118.803 120.500 -0.170 0.000 2.388 291 R HA 0.344 4.684 4.340 -0.000 0.000 0.247 291 R C 1.656 177.914 176.300 -0.070 0.000 0.931 291 R CA 0.476 56.471 56.100 -0.176 0.000 1.082 291 R CB 0.454 30.545 30.300 -0.350 0.000 1.135 291 R HN 0.489 nan 8.270 nan 0.000 0.525 292 G N 1.126 109.910 108.800 -0.027 0.000 2.302 292 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.263 292 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.263 292 G C 0.224 175.147 174.900 0.037 0.000 0.995 292 G CA 0.061 45.164 45.100 0.004 0.000 0.622 292 G HN 0.230 nan 8.290 nan 0.000 0.538 293 L N 0.675 121.943 121.223 0.075 0.000 2.499 293 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 293 L C 0.458 177.403 176.870 0.126 0.000 1.195 293 L CA 0.335 55.258 54.840 0.139 0.000 0.882 293 L CB 0.817 43.051 42.059 0.292 0.000 1.133 293 L HN 0.280 nan 8.230 nan 0.000 0.483 294 E N 2.024 122.257 120.200 0.055 0.000 2.292 294 E HA 0.541 4.891 4.350 -0.000 0.000 0.272 294 E C -0.408 176.171 176.600 -0.036 0.000 0.881 294 E CA -0.323 56.080 56.400 0.005 0.000 0.754 294 E CB 1.750 31.454 29.700 0.008 0.000 1.201 294 E HN 0.590 nan 8.360 nan 0.000 0.425 295 S N 2.050 117.700 115.700 -0.083 0.000 2.546 295 S HA 0.423 4.893 4.470 -0.000 0.000 0.290 295 S C 0.397 174.966 174.600 -0.051 0.000 1.290 295 S CA 0.330 58.474 58.200 -0.093 0.000 1.069 295 S CB 0.042 63.175 63.200 -0.112 0.000 0.846 295 S HN 0.650 nan 8.310 nan 0.000 0.495 296 A N 3.414 126.209 122.820 -0.042 0.000 2.409 296 A HA 0.530 4.850 4.320 -0.000 0.000 0.267 296 A C 1.416 178.984 177.584 -0.026 0.000 1.127 296 A CA 0.288 52.309 52.037 -0.027 0.000 0.795 296 A CB -0.185 18.803 19.000 -0.019 0.000 1.061 296 A HN 1.143 nan 8.150 nan 0.000 0.502 297 T N -0.188 114.354 114.554 -0.021 0.000 3.045 297 T HA 0.292 4.641 4.350 -0.000 0.000 0.239 297 T C 0.855 175.546 174.700 -0.015 0.000 1.008 297 T CA 0.938 63.026 62.100 -0.019 0.000 1.143 297 T CB -0.015 68.843 68.868 -0.018 0.000 0.894 297 T HN 0.495 nan 8.240 nan 0.000 0.451 298 S N -0.476 115.215 115.700 -0.014 0.000 2.697 298 S HA 0.827 5.297 4.470 -0.000 0.000 0.289 298 S C -0.427 174.166 174.600 -0.011 0.000 1.149 298 S CA -0.428 57.765 58.200 -0.012 0.000 0.850 298 S CB 1.267 64.460 63.200 -0.011 0.000 1.151 298 S HN 0.726 nan 8.310 nan 0.000 0.491 299 L N 0.000 121.217 121.223 -0.010 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 299 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 299 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502