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 3dtg_1_A DATA FIRST_RESID 6 DATA SEQUENCE LEFTVSANTN PATDAVRESI LANPGFGKYY TDHMVSIDYT VDEGWHNAQV DATA SEQUENCE IPYGPIQLDP SAIVLHYGQE IFEGLKAYRW ADGSIVSFRP EANAARLQSS DATA SEQUENCE ARRLAIPELP EEVFIESLRQ LIAVDEKWVP PAGGEESLYL RPFVIATEPG DATA SEQUENCE LGVRPSNEYR YLLIASPAGA YFKGGIKPVS VWLSHEYVRA SPGGTGAAKF DATA SEQUENCE GGNYAASLLA QAQAAEMGCD QVVWLDAIER RYVEEMGGMN LFFVFGSGGS DATA SEQUENCE ARLVTPELSG SLLPGITRDS LLQLATDAGF AVEERKIDVD EWQKKAGAGE DATA SEQUENCE ITEVFACGTA AVITPVSHVK HHDGEFTIAD GQPGEITMAL RDTLTGIQRG DATA SEQUENCE TFADTHGWMA RLN 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.896 176.870 0.043 0.000 1.165 6 L CA 0.000 54.847 54.840 0.012 0.000 0.813 6 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 7 E N 2.841 123.039 120.200 -0.004 0.000 2.174 7 E HA 0.406 4.740 4.350 -0.027 0.000 0.282 7 E C -1.439 175.157 176.600 -0.007 0.000 0.992 7 E CA -0.192 56.245 56.400 0.062 0.000 0.803 7 E CB 0.814 30.541 29.700 0.045 0.000 1.090 7 E HN 0.358 nan 8.360 nan 0.000 0.396 8 F N 1.261 121.219 119.950 0.013 0.000 2.404 8 F HA 0.241 4.750 4.527 -0.029 0.000 0.339 8 F C 1.019 176.825 175.800 0.010 0.000 1.105 8 F CA -0.483 57.524 58.000 0.012 0.000 1.087 8 F CB 1.377 40.377 39.000 -0.001 0.000 1.143 8 F HN 0.132 nan 8.300 nan 0.000 0.491 9 T N 0.096 114.748 114.554 0.165 0.000 2.895 9 T HA 0.768 5.102 4.350 -0.027 0.000 0.283 9 T C -0.764 174.002 174.700 0.110 0.000 1.014 9 T CA -0.840 61.323 62.100 0.105 0.000 1.037 9 T CB 1.602 70.507 68.868 0.061 0.000 1.006 9 T HN 0.286 nan 8.240 nan 0.000 0.468 10 V N 2.247 122.206 119.914 0.075 0.000 2.444 10 V HA 0.533 4.637 4.120 -0.027 0.000 0.294 10 V C -0.176 175.953 176.094 0.059 0.000 1.022 10 V CA -0.774 61.560 62.300 0.056 0.000 0.850 10 V CB 1.826 33.657 31.823 0.014 0.000 0.992 10 V HN 1.074 nan 8.190 nan 0.000 0.426 11 S N 3.942 119.691 115.700 0.082 0.000 2.601 11 S HA 0.651 5.105 4.470 -0.027 0.000 0.312 11 S C 0.362 175.058 174.600 0.160 0.000 1.107 11 S CA -0.395 57.862 58.200 0.095 0.000 1.129 11 S CB 1.292 64.542 63.200 0.083 0.000 0.982 11 S HN 1.018 nan 8.310 nan 0.000 0.469 12 A N 3.378 126.292 122.820 0.157 0.000 2.483 12 A HA 0.262 4.566 4.320 -0.027 0.000 0.238 12 A C 0.579 178.313 177.584 0.250 0.000 1.070 12 A CA -0.331 51.875 52.037 0.282 0.000 0.770 12 A CB 0.077 19.180 19.000 0.173 0.000 1.008 12 A HN 0.693 nan 8.150 nan 0.000 0.497 13 N N 1.309 120.175 118.700 0.278 0.000 2.442 13 N HA 0.070 4.794 4.740 -0.027 0.000 0.265 13 N C 0.778 176.318 175.510 0.050 0.000 1.138 13 N CA 0.359 53.398 53.050 -0.018 0.000 0.956 13 N CB 0.889 39.175 38.487 -0.335 0.000 1.067 13 N HN 0.525 nan 8.380 nan 0.000 0.474 14 T N 2.361 116.939 114.554 0.040 0.000 3.043 14 T HA -0.015 4.319 4.350 -0.027 0.000 0.263 14 T C 0.767 175.489 174.700 0.037 0.000 1.094 14 T CA 0.726 62.853 62.100 0.044 0.000 1.127 14 T CB -0.103 68.787 68.868 0.037 0.000 0.905 14 T HN 0.632 nan 8.240 nan 0.000 0.490 15 N N 1.694 120.412 118.700 0.029 0.000 2.723 15 N HA 0.182 4.906 4.740 -0.027 0.000 0.290 15 N C -2.857 172.677 175.510 0.041 0.000 1.882 15 N CA -1.335 51.736 53.050 0.034 0.000 0.851 15 N CB 1.215 39.720 38.487 0.031 0.000 1.234 15 N HN 0.163 nan 8.380 nan 0.000 0.491 16 P HA 0.187 nan 4.420 nan 0.000 0.274 16 P C -0.403 176.966 177.300 0.115 0.000 1.256 16 P CA -0.300 62.854 63.100 0.090 0.000 0.795 16 P CB 0.926 32.700 31.700 0.123 0.000 1.038 17 A N 1.183 124.119 122.820 0.194 0.000 2.498 17 A HA 0.336 4.639 4.320 -0.027 0.000 0.239 17 A C 0.989 178.605 177.584 0.055 0.000 1.068 17 A CA 0.100 52.230 52.037 0.155 0.000 0.766 17 A CB -0.899 18.273 19.000 0.286 0.000 1.003 17 A HN 0.674 nan 8.150 nan 0.000 0.497 18 T N 0.298 114.857 114.554 0.009 0.000 2.856 18 T HA 0.120 4.454 4.350 -0.027 0.000 0.306 18 T C 0.500 175.145 174.700 -0.092 0.000 1.062 18 T CA 0.208 62.291 62.100 -0.029 0.000 1.083 18 T CB 0.437 69.289 68.868 -0.026 0.000 0.984 18 T HN 0.599 nan 8.240 nan 0.000 0.542 19 D N 1.255 121.596 120.400 -0.097 0.000 2.182 19 D HA -0.099 4.525 4.640 -0.027 0.000 0.201 19 D C 2.257 178.464 176.300 -0.155 0.000 0.986 19 D CA 1.499 55.413 54.000 -0.144 0.000 0.847 19 D CB -0.604 40.134 40.800 -0.103 0.000 0.942 19 D HN 0.744 nan 8.370 nan 0.000 0.467 20 A N 0.933 123.686 122.820 -0.111 0.000 1.872 20 A HA -0.083 4.221 4.320 -0.027 0.000 0.214 20 A C 2.589 180.097 177.584 -0.127 0.000 1.187 20 A CA 0.894 52.870 52.037 -0.103 0.000 0.614 20 A CB -0.729 18.230 19.000 -0.068 0.000 0.826 20 A HN 0.126 nan 8.150 nan 0.000 0.442 21 V N 0.193 120.037 119.914 -0.117 0.000 2.295 21 V HA -0.259 3.844 4.120 -0.027 0.000 0.246 21 V C 2.672 178.635 176.094 -0.220 0.000 1.049 21 V CA 2.334 64.560 62.300 -0.124 0.000 1.024 21 V CB -0.801 30.988 31.823 -0.056 0.000 0.648 21 V HN 0.661 nan 8.190 nan 0.000 0.447 22 R N -0.141 120.167 120.500 -0.319 0.000 2.070 22 R HA -0.181 4.142 4.340 -0.027 0.000 0.233 22 R C 2.375 178.396 176.300 -0.465 0.000 1.137 22 R CA 1.755 57.484 56.100 -0.618 0.000 0.945 22 R CB -0.245 29.508 30.300 -0.912 0.000 0.845 22 R HN 0.458 nan 8.270 nan 0.000 0.430 23 E N 0.240 120.242 120.200 -0.329 0.000 2.118 23 E HA -0.183 4.150 4.350 -0.027 0.000 0.195 23 E C 1.899 178.381 176.600 -0.197 0.000 0.992 23 E CA 1.372 57.631 56.400 -0.235 0.000 0.804 23 E CB -0.333 29.265 29.700 -0.171 0.000 0.741 23 E HN 0.288 nan 8.360 nan 0.000 0.458 24 S N 0.452 116.036 115.700 -0.193 0.000 2.359 24 S HA -0.136 4.318 4.470 -0.027 0.000 0.224 24 S C 2.126 176.593 174.600 -0.222 0.000 1.035 24 S CA 0.988 59.086 58.200 -0.170 0.000 1.018 24 S CB -0.209 62.900 63.200 -0.152 0.000 0.876 24 S HN 0.186 nan 8.310 nan 0.000 0.448 25 I N 1.331 121.706 120.570 -0.325 0.000 2.179 25 I HA -0.189 3.965 4.170 -0.027 0.000 0.242 25 I C 2.151 178.122 176.117 -0.244 0.000 1.088 25 I CA 1.215 62.242 61.300 -0.456 0.000 1.357 25 I CB -0.399 37.284 38.000 -0.529 0.000 1.051 25 I HN 0.318 nan 8.210 nan 0.000 0.409 26 L N 0.411 121.521 121.223 -0.188 0.000 2.265 26 L HA -0.180 4.143 4.340 -0.027 0.000 0.215 26 L C 2.702 179.529 176.870 -0.071 0.000 1.117 26 L CA 1.017 55.796 54.840 -0.102 0.000 0.782 26 L CB -0.719 41.267 42.059 -0.122 0.000 0.914 26 L HN 0.257 nan 8.230 nan 0.000 0.441 27 A N -0.497 122.269 122.820 -0.091 0.000 1.930 27 A HA -0.064 4.240 4.320 -0.027 0.000 0.215 27 A C 0.960 178.524 177.584 -0.034 0.000 1.176 27 A CA 1.032 53.035 52.037 -0.057 0.000 0.632 27 A CB -0.172 18.790 19.000 -0.065 0.000 0.819 27 A HN 0.408 nan 8.150 nan 0.000 0.445 28 N N -0.880 117.791 118.700 -0.048 0.000 2.752 28 N HA 0.261 4.984 4.740 -0.027 0.000 0.260 28 N C -2.246 173.278 175.510 0.024 0.000 1.562 28 N CA -1.024 52.025 53.050 -0.002 0.000 0.788 28 N CB 1.803 40.292 38.487 0.004 0.000 1.192 28 N HN 0.146 nan 8.380 nan 0.000 0.503 29 P HA 0.135 nan 4.420 nan 0.000 0.221 29 P C 0.875 178.301 177.300 0.209 0.000 1.155 29 P CA 0.838 64.013 63.100 0.125 0.000 0.812 29 P CB 0.537 32.282 31.700 0.075 0.000 0.801 30 G N 0.878 109.765 108.800 0.145 0.000 2.552 30 G HA2 -0.261 3.683 3.960 -0.027 0.000 0.265 30 G HA3 -0.261 3.683 3.960 -0.027 0.000 0.265 30 G C -0.965 174.038 174.900 0.171 0.000 1.234 30 G CA 0.053 45.234 45.100 0.135 0.000 0.944 30 G HN 0.454 nan 8.290 nan 0.000 0.568 31 F N 0.877 120.818 119.950 -0.014 0.000 2.573 31 F HA 0.551 5.061 4.527 -0.028 0.000 0.316 31 F C 0.883 176.632 175.800 -0.085 0.000 1.148 31 F CA 0.884 58.863 58.000 -0.036 0.000 0.940 31 F CB 1.548 40.570 39.000 0.037 0.000 1.214 31 F HN 2.164 nan 8.300 nan 0.000 0.448 32 G N 4.228 112.437 108.800 -0.984 0.000 2.233 32 G HA2 -0.411 3.533 3.960 -0.027 0.000 0.270 32 G HA3 -0.411 3.533 3.960 -0.027 0.000 0.270 32 G C 0.868 175.507 174.900 -0.435 0.000 1.011 32 G CA 1.033 45.727 45.100 -0.676 0.000 0.762 32 G HN 0.789 nan 8.290 nan 0.000 0.511 33 K N -0.811 119.286 120.400 -0.505 0.000 2.141 33 K HA 0.303 4.606 4.320 -0.027 0.000 0.202 33 K C 0.627 176.606 176.600 -1.035 0.000 1.045 33 K CA 0.665 56.568 56.287 -0.640 0.000 0.971 33 K CB 0.095 32.218 32.500 -0.628 0.000 0.795 33 K HN 0.437 nan 8.250 nan 0.000 0.459 34 Y N -0.722 119.149 120.300 -0.714 0.000 2.487 34 Y HA 0.432 4.966 4.550 -0.028 0.000 0.337 34 Y C -0.668 174.517 175.900 -1.192 0.000 1.076 34 Y CA -1.048 56.596 58.100 -0.759 0.000 1.115 34 Y CB 1.253 39.548 38.460 -0.276 0.000 1.235 34 Y HN -0.147 nan 8.280 nan 0.000 0.468 35 Y N -0.806 119.303 120.300 -0.318 0.000 2.536 35 Y HA 0.468 5.002 4.550 -0.028 0.000 0.347 35 Y C 0.566 175.865 175.900 -1.001 0.000 1.000 35 Y CA -1.443 56.254 58.100 -0.671 0.000 1.051 35 Y CB 1.593 39.370 38.460 -1.138 0.000 1.259 35 Y HN 0.667 nan 8.280 nan 0.000 0.468 36 T N -2.905 111.053 114.554 -0.992 0.000 2.689 36 T HA 0.028 4.362 4.350 -0.027 0.000 0.308 36 T C 0.550 174.700 174.700 -0.916 0.000 1.021 36 T CA -0.255 60.827 62.100 -1.696 0.000 0.973 36 T CB 0.501 68.647 68.868 -1.203 0.000 1.113 36 T HN 0.621 nan 8.240 nan 0.000 0.522 37 D N -0.150 119.880 120.400 -0.616 0.000 2.269 37 D HA 0.051 4.675 4.640 -0.027 0.000 0.208 37 D C 0.460 176.568 176.300 -0.321 0.000 0.963 37 D CA 1.221 55.081 54.000 -0.233 0.000 0.864 37 D CB -0.021 40.777 40.800 -0.003 0.000 0.936 37 D HN 0.634 nan 8.370 nan 0.000 0.505 38 H N -1.340 117.706 119.070 -0.040 0.000 2.864 38 H HA 0.588 5.127 4.556 -0.028 0.000 0.354 38 H C 0.103 175.462 175.328 0.051 0.000 1.208 38 H CA -0.888 55.180 56.048 0.032 0.000 1.191 38 H CB 1.742 31.515 29.762 0.018 0.000 1.889 38 H HN -0.193 nan 8.280 nan 0.000 0.574 39 M N -0.742 118.971 119.600 0.188 0.000 2.644 39 M HA 0.673 5.136 4.480 -0.027 0.000 0.273 39 M C -1.863 174.471 176.300 0.056 0.000 1.253 39 M CA -1.130 54.226 55.300 0.093 0.000 0.852 39 M CB 2.120 34.746 32.600 0.044 0.000 1.708 39 M HN 0.251 nan 8.290 nan 0.000 0.471 40 V N 1.230 121.148 119.914 0.008 0.000 2.483 40 V HA 0.732 4.835 4.120 -0.027 0.000 0.295 40 V C -0.498 175.593 176.094 -0.004 0.000 1.035 40 V CA -0.339 61.997 62.300 0.060 0.000 0.896 40 V CB 1.717 33.610 31.823 0.117 0.000 0.986 40 V HN 0.888 nan 8.190 nan 0.000 0.447 41 S N 5.030 120.767 115.700 0.062 0.000 2.557 41 S HA 0.795 5.249 4.470 -0.027 0.000 0.291 41 S C -1.157 173.489 174.600 0.077 0.000 1.116 41 S CA -0.507 57.703 58.200 0.017 0.000 0.992 41 S CB 0.825 64.010 63.200 -0.024 0.000 1.028 41 S HN 0.538 nan 8.310 nan 0.000 0.484 42 I N 3.600 124.260 120.570 0.149 0.000 2.569 42 I HA 0.412 4.566 4.170 -0.027 0.000 0.290 42 I C -0.905 175.367 176.117 0.258 0.000 1.088 42 I CA -0.827 60.567 61.300 0.156 0.000 1.047 42 I CB 2.229 40.334 38.000 0.175 0.000 1.237 42 I HN 0.511 nan 8.210 nan 0.000 0.421 43 D N 4.143 124.561 120.400 0.031 0.000 2.277 43 D HA 0.371 4.994 4.640 -0.027 0.000 0.250 43 D C -1.346 174.861 176.300 -0.155 0.000 1.032 43 D CA -0.043 53.905 54.000 -0.086 0.000 0.947 43 D CB 2.616 43.213 40.800 -0.339 0.000 1.159 43 D HN 0.360 nan 8.370 nan 0.000 0.460 44 Y N 0.196 120.326 120.300 -0.283 0.000 2.433 44 Y HA 0.351 4.886 4.550 -0.024 0.000 0.337 44 Y C -0.969 174.857 175.900 -0.124 0.000 1.026 44 Y CA -0.475 57.364 58.100 -0.436 0.000 1.037 44 Y CB 1.648 39.385 38.460 -1.204 0.000 1.245 44 Y HN 0.372 nan 8.280 nan 0.000 0.443 45 T N 1.371 115.574 114.554 -0.586 0.000 2.903 45 T HA 0.390 4.723 4.350 -0.027 0.000 0.299 45 T C 0.291 174.584 174.700 -0.679 0.000 1.093 45 T CA -0.643 61.259 62.100 -0.331 0.000 1.002 45 T CB 1.241 70.040 68.868 -0.114 0.000 1.127 45 T HN 0.382 nan 8.240 nan 0.000 0.488 46 V N 1.118 120.867 119.914 -0.275 0.000 2.392 46 V HA -0.135 3.969 4.120 -0.027 0.000 0.249 46 V C 2.165 178.124 176.094 -0.224 0.000 1.059 46 V CA 2.067 64.257 62.300 -0.183 0.000 1.051 46 V CB -0.688 31.126 31.823 -0.015 0.000 0.658 46 V HN 0.876 nan 8.190 nan 0.000 0.455 47 D N -0.265 120.010 120.400 -0.208 0.000 2.194 47 D HA -0.077 4.546 4.640 -0.027 0.000 0.204 47 D C 2.074 178.234 176.300 -0.232 0.000 0.964 47 D CA 1.018 54.909 54.000 -0.181 0.000 0.846 47 D CB -0.016 40.695 40.800 -0.147 0.000 0.962 47 D HN 0.580 nan 8.370 nan 0.000 0.490 48 E N -0.078 119.920 120.200 -0.337 0.000 2.489 48 E HA 0.326 4.659 4.350 -0.027 0.000 0.204 48 E C 1.229 177.667 176.600 -0.271 0.000 1.006 48 E CA 0.204 56.381 56.400 -0.372 0.000 0.936 48 E CB 0.991 30.230 29.700 -0.769 0.000 1.002 48 E HN 0.142 nan 8.360 nan 0.000 0.488 49 G N 1.874 110.395 108.800 -0.465 0.000 2.564 49 G HA2 -0.309 3.635 3.960 -0.027 0.000 0.273 49 G HA3 -0.309 3.635 3.960 -0.027 0.000 0.273 49 G C -0.840 173.859 174.900 -0.335 0.000 1.242 49 G CA -0.116 44.651 45.100 -0.554 0.000 0.951 49 G HN 0.286 nan 8.290 nan 0.000 0.564 50 W N 3.032 124.401 121.300 0.114 0.000 2.304 50 W HA 0.631 5.272 4.660 -0.031 0.000 0.313 50 W C 1.063 177.633 176.519 0.084 0.000 1.323 50 W CA 0.623 58.043 57.345 0.124 0.000 1.223 50 W CB 0.495 30.011 29.460 0.093 0.000 1.237 50 W HN 0.857 nan 8.180 nan 0.000 0.535 51 H N 0.631 119.791 119.070 0.150 0.000 2.933 51 H HA 0.265 4.804 4.556 -0.028 0.000 0.310 51 H C -0.098 175.235 175.328 0.009 0.000 1.351 51 H CA -1.195 54.870 56.048 0.029 0.000 1.137 51 H CB 0.468 30.212 29.762 -0.030 0.000 1.853 51 H HN 0.350 nan 8.280 nan 0.000 0.539 52 N N -0.698 118.021 118.700 0.031 0.000 2.727 52 N HA -0.180 4.543 4.740 -0.027 0.000 0.249 52 N C -0.893 174.545 175.510 -0.121 0.000 1.048 52 N CA 0.774 53.802 53.050 -0.037 0.000 0.714 52 N CB -1.257 37.216 38.487 -0.024 0.000 0.959 52 N HN 0.938 nan 8.380 nan 0.000 0.544 53 A N 0.859 123.539 122.820 -0.233 0.000 2.440 53 A HA 0.496 4.800 4.320 -0.027 0.000 0.251 53 A C 0.477 177.893 177.584 -0.281 0.000 1.089 53 A CA 0.636 52.404 52.037 -0.448 0.000 0.779 53 A CB 0.378 18.682 19.000 -1.160 0.000 1.022 53 A HN 0.602 nan 8.150 nan 0.000 0.492 54 Q N 0.252 120.034 119.800 -0.030 0.000 2.633 54 Q HA 0.619 4.943 4.340 -0.027 0.000 0.289 54 Q C -1.824 174.317 176.000 0.235 0.000 0.940 54 Q CA -1.049 54.842 55.803 0.146 0.000 0.785 54 Q CB 1.612 30.389 28.738 0.064 0.000 1.467 54 Q HN 0.352 nan 8.270 nan 0.000 0.401 55 V N 2.504 122.534 119.914 0.193 0.000 2.357 55 V HA 0.583 4.686 4.120 -0.027 0.000 0.284 55 V C -0.086 176.086 176.094 0.130 0.000 1.018 55 V CA -0.369 62.010 62.300 0.132 0.000 0.841 55 V CB 0.753 32.603 31.823 0.045 0.000 0.991 55 V HN 0.709 nan 8.190 nan 0.000 0.437 56 I N 2.954 123.611 120.570 0.146 0.000 3.108 56 I HA 0.774 4.928 4.170 -0.027 0.000 0.312 56 I C -2.882 173.346 176.117 0.186 0.000 1.095 56 I CA -3.176 58.214 61.300 0.151 0.000 1.000 56 I CB 2.469 40.507 38.000 0.064 0.000 1.229 56 I HN 0.289 nan 8.210 nan 0.000 0.454 57 P HA 0.048 nan 4.420 nan 0.000 0.269 57 P C -1.338 175.949 177.300 -0.022 0.000 1.209 57 P CA 0.291 63.358 63.100 -0.056 0.000 0.776 57 P CB 0.142 31.809 31.700 -0.055 0.000 0.876 58 Y N 2.538 122.753 120.300 -0.142 0.000 2.526 58 Y HA 0.418 4.951 4.550 -0.028 0.000 0.330 58 Y C 0.787 176.638 175.900 -0.083 0.000 1.156 58 Y CA 1.468 59.506 58.100 -0.104 0.000 1.419 58 Y CB -0.081 38.305 38.460 -0.123 0.000 1.250 58 Y HN 0.603 nan 8.280 nan 0.000 0.540 59 G N 5.217 113.724 108.800 -0.487 0.000 2.451 59 G HA2 0.355 4.298 3.960 -0.027 0.000 0.292 59 G HA3 0.355 4.298 3.960 -0.027 0.000 0.292 59 G C -3.175 171.531 174.900 -0.325 0.000 1.427 59 G CA -1.455 43.487 45.100 -0.263 0.000 0.792 59 G HN 0.453 nan 8.290 nan 0.000 0.498 60 P HA 0.321 nan 4.420 nan 0.000 0.265 60 P C -0.157 177.061 177.300 -0.137 0.000 1.187 60 P CA -0.164 62.849 63.100 -0.144 0.000 0.766 60 P CB 0.518 32.172 31.700 -0.077 0.000 0.820 61 I N 1.926 122.423 120.570 -0.122 0.000 2.676 61 I HA 0.341 4.495 4.170 -0.027 0.000 0.309 61 I C 0.427 176.508 176.117 -0.059 0.000 0.990 61 I CA -0.572 60.671 61.300 -0.094 0.000 1.168 61 I CB 1.248 39.196 38.000 -0.086 0.000 1.343 61 I HN 0.387 nan 8.210 nan 0.000 0.482 62 Q N 3.679 123.452 119.800 -0.046 0.000 2.316 62 Q HA 0.733 5.057 4.340 -0.027 0.000 0.264 62 Q C -1.698 174.289 176.000 -0.022 0.000 0.987 62 Q CA -0.364 55.420 55.803 -0.031 0.000 0.852 62 Q CB 1.845 30.567 28.738 -0.026 0.000 1.287 62 Q HN 0.530 nan 8.270 nan 0.000 0.448 63 L N 2.287 123.500 121.223 -0.016 0.000 2.445 63 L HA 0.413 4.737 4.340 -0.027 0.000 0.262 63 L C -0.794 176.074 176.870 -0.003 0.000 0.974 63 L CA -0.992 53.843 54.840 -0.008 0.000 0.822 63 L CB 2.184 44.239 42.059 -0.005 0.000 1.339 63 L HN 0.701 nan 8.230 nan 0.000 0.409 64 D N 3.091 123.492 120.400 0.001 0.000 2.414 64 D HA 0.090 4.714 4.640 -0.027 0.000 0.242 64 D C -1.797 174.518 176.300 0.024 0.000 1.129 64 D CA -1.205 52.799 54.000 0.007 0.000 0.885 64 D CB 2.179 42.980 40.800 0.002 0.000 1.198 64 D HN 0.249 nan 8.370 nan 0.000 0.437 65 P HA -0.131 nan 4.420 nan 0.000 0.218 65 P C 0.950 178.344 177.300 0.158 0.000 1.146 65 P CA 1.121 64.258 63.100 0.061 0.000 0.813 65 P CB 0.136 31.863 31.700 0.044 0.000 0.778 66 S N -2.107 113.646 115.700 0.088 0.000 2.634 66 S HA 0.379 4.832 4.470 -0.027 0.000 0.221 66 S C 0.898 175.522 174.600 0.040 0.000 0.952 66 S CA -0.392 57.819 58.200 0.019 0.000 0.930 66 S CB -0.846 62.297 63.200 -0.095 0.000 0.780 66 S HN 0.105 nan 8.310 nan 0.000 0.498 67 A N 1.755 124.627 122.820 0.086 0.000 2.567 67 A HA 0.338 4.642 4.320 -0.027 0.000 0.240 67 A C 1.325 178.971 177.584 0.103 0.000 1.053 67 A CA -0.219 51.851 52.037 0.055 0.000 0.755 67 A CB -0.522 18.497 19.000 0.032 0.000 0.978 67 A HN 0.546 nan 8.150 nan 0.000 0.507 68 I N 3.019 123.622 120.570 0.055 0.000 2.236 68 I HA -0.251 3.903 4.170 -0.027 0.000 0.249 68 I C 2.299 178.474 176.117 0.097 0.000 1.102 68 I CA 1.776 63.131 61.300 0.092 0.000 1.365 68 I CB -0.293 37.763 38.000 0.094 0.000 1.051 68 I HN 0.612 nan 8.210 nan 0.000 0.420 69 V N 1.456 121.417 119.914 0.078 0.000 2.594 69 V HA -0.205 3.899 4.120 -0.027 0.000 0.253 69 V C 2.017 178.124 176.094 0.022 0.000 1.069 69 V CA 1.657 64.011 62.300 0.090 0.000 1.082 69 V CB -0.213 31.670 31.823 0.101 0.000 0.680 69 V HN 0.370 nan 8.190 nan 0.000 0.469 70 L N -0.879 120.321 121.223 -0.038 0.000 2.599 70 L HA 0.107 4.431 4.340 -0.027 0.000 0.230 70 L C 2.017 178.575 176.870 -0.521 0.000 1.141 70 L CA 0.545 55.251 54.840 -0.222 0.000 0.877 70 L CB -0.471 41.443 42.059 -0.242 0.000 1.009 70 L HN 0.459 nan 8.230 nan 0.000 0.447 71 H N -2.495 116.423 119.070 -0.254 0.000 2.573 71 H HA 0.144 4.683 4.556 -0.028 0.000 0.236 71 H C 0.513 175.546 175.328 -0.492 0.000 0.907 71 H CA 0.379 56.122 56.048 -0.509 0.000 1.058 71 H CB 0.827 30.015 29.762 -0.958 0.000 1.417 71 H HN 0.157 nan 8.280 nan 0.000 0.425 72 Y N 0.806 121.219 120.300 0.189 0.000 2.696 72 Y HA 0.361 4.894 4.550 -0.028 0.000 0.260 72 Y C 1.509 177.515 175.900 0.176 0.000 1.165 72 Y CA -0.362 57.831 58.100 0.155 0.000 1.189 72 Y CB 0.362 38.899 38.460 0.129 0.000 1.180 72 Y HN 0.264 nan 8.280 nan 0.000 0.538 73 G N 1.220 110.167 108.800 0.244 0.000 2.449 73 G HA2 -0.383 3.560 3.960 -0.027 0.000 0.304 73 G HA3 -0.383 3.560 3.960 -0.027 0.000 0.304 73 G C 0.391 175.529 174.900 0.396 0.000 0.962 73 G CA 0.536 45.796 45.100 0.267 0.000 0.943 73 G HN 0.524 nan 8.290 nan 0.000 0.514 74 Q N 0.437 120.435 119.800 0.330 0.000 2.402 74 Q HA 0.425 4.748 4.340 -0.027 0.000 0.238 74 Q C 0.495 176.708 176.000 0.356 0.000 1.126 74 Q CA 0.113 56.117 55.803 0.334 0.000 0.904 74 Q CB 0.050 28.952 28.738 0.274 0.000 1.357 74 Q HN 0.794 nan 8.270 nan 0.000 0.491 75 E N 4.042 124.505 120.200 0.438 0.000 2.407 75 E HA 0.559 4.893 4.350 -0.027 0.000 0.279 75 E C -0.989 175.912 176.600 0.501 0.000 1.012 75 E CA -0.963 55.689 56.400 0.420 0.000 0.800 75 E CB 1.168 31.082 29.700 0.355 0.000 1.276 75 E HN 0.367 nan 8.360 nan 0.000 0.452 76 I N -1.464 119.378 120.570 0.453 0.000 3.102 76 I HA 0.780 4.934 4.170 -0.027 0.000 0.310 76 I C -1.368 175.056 176.117 0.510 0.000 1.246 76 I CA -1.124 60.441 61.300 0.442 0.000 0.979 76 I CB 1.253 39.411 38.000 0.265 0.000 1.267 76 I HN 0.783 nan 8.210 nan 0.000 0.451 77 F N 0.240 120.337 119.950 0.245 0.000 2.745 77 F HA 0.913 5.430 4.527 -0.017 0.000 0.316 77 F C -1.008 174.909 175.800 0.195 0.000 1.155 77 F CA -0.546 57.592 58.000 0.231 0.000 0.937 77 F CB 1.387 40.472 39.000 0.142 0.000 1.361 77 F HN 0.540 nan 8.300 nan 0.000 0.472 78 E N -0.303 120.075 120.200 0.295 0.000 2.445 78 E HA 0.710 5.044 4.350 -0.027 0.000 0.273 78 E C -1.367 175.396 176.600 0.273 0.000 0.961 78 E CA -0.990 55.505 56.400 0.159 0.000 0.807 78 E CB 2.101 31.942 29.700 0.236 0.000 1.362 78 E HN 1.091 nan 8.360 nan 0.000 0.453 79 G N 0.963 109.864 108.800 0.168 0.000 2.608 79 G HA2 0.518 4.461 3.960 -0.027 0.000 0.285 79 G HA3 0.518 4.461 3.960 -0.027 0.000 0.285 79 G C -1.382 173.551 174.900 0.055 0.000 1.407 79 G CA -0.472 44.670 45.100 0.070 0.000 1.276 79 G HN 0.153 nan 8.290 nan 0.000 0.587 80 L N -1.054 120.093 121.223 -0.127 0.000 2.357 80 L HA 0.883 5.207 4.340 -0.027 0.000 0.244 80 L C -0.446 176.404 176.870 -0.033 0.000 1.115 80 L CA -1.932 52.936 54.840 0.046 0.000 0.919 80 L CB 0.712 42.846 42.059 0.126 0.000 1.532 80 L HN 0.426 nan 8.230 nan 0.000 0.416 81 K N -0.370 120.071 120.400 0.068 0.000 2.443 81 K HA 0.941 5.245 4.320 -0.027 0.000 0.251 81 K C -1.410 175.099 176.600 -0.151 0.000 0.972 81 K CA -0.765 55.462 56.287 -0.100 0.000 0.833 81 K CB 2.508 34.852 32.500 -0.259 0.000 1.317 81 K HN 0.958 nan 8.250 nan 0.000 0.441 82 A N 1.761 124.403 122.820 -0.296 0.000 2.355 82 A HA 0.707 5.011 4.320 -0.027 0.000 0.317 82 A C -1.660 175.743 177.584 -0.300 0.000 1.094 82 A CA -0.536 51.410 52.037 -0.152 0.000 0.764 82 A CB 0.412 19.366 19.000 -0.077 0.000 1.230 82 A HN 0.585 nan 8.150 nan 0.000 0.448 83 Y N 0.188 120.497 120.300 0.015 0.000 2.485 83 Y HA 0.662 5.195 4.550 -0.029 0.000 0.345 83 Y C 0.404 176.313 175.900 0.016 0.000 0.998 83 Y CA -0.817 57.319 58.100 0.059 0.000 1.059 83 Y CB 1.734 40.279 38.460 0.142 0.000 1.234 83 Y HN 0.767 nan 8.280 nan 0.000 0.461 84 R N 1.993 122.648 120.500 0.259 0.000 2.255 84 R HA 0.355 4.679 4.340 -0.027 0.000 0.326 84 R C -1.426 175.105 176.300 0.385 0.000 0.986 84 R CA -0.414 55.811 56.100 0.208 0.000 0.847 84 R CB 0.552 30.938 30.300 0.144 0.000 1.111 84 R HN 0.672 nan 8.270 nan 0.000 0.452 85 W N 2.121 123.468 121.300 0.078 0.000 2.390 85 W HA 0.425 5.068 4.660 -0.028 0.000 0.362 85 W C 1.077 177.613 176.519 0.028 0.000 1.206 85 W CA -0.855 56.519 57.345 0.048 0.000 1.355 85 W CB 0.874 30.359 29.460 0.042 0.000 1.278 85 W HN 0.796 nan 8.180 nan 0.000 0.653 86 A N 0.782 123.709 122.820 0.179 0.000 1.908 86 A HA -0.256 4.047 4.320 -0.027 0.000 0.218 86 A C 1.447 179.091 177.584 0.099 0.000 1.181 86 A CA 2.279 54.364 52.037 0.081 0.000 0.627 86 A CB -0.997 17.998 19.000 -0.009 0.000 0.818 86 A HN 0.636 nan 8.150 nan 0.000 0.445 87 D N -1.987 118.497 120.400 0.140 0.000 2.392 87 D HA 0.258 4.881 4.640 -0.027 0.000 0.228 87 D C 1.176 177.544 176.300 0.114 0.000 1.003 87 D CA 1.061 55.132 54.000 0.119 0.000 0.917 87 D CB -0.700 40.184 40.800 0.140 0.000 0.890 87 D HN 0.864 nan 8.370 nan 0.000 0.532 88 G N -0.235 108.644 108.800 0.130 0.000 2.176 88 G HA2 -0.297 3.646 3.960 -0.027 0.000 0.253 88 G HA3 -0.297 3.646 3.960 -0.027 0.000 0.253 88 G C 0.446 175.400 174.900 0.090 0.000 0.979 88 G CA 0.423 45.581 45.100 0.097 0.000 0.641 88 G HN 0.880 nan 8.290 nan 0.000 0.530 89 S N -0.301 115.469 115.700 0.117 0.000 2.603 89 S HA 0.722 5.176 4.470 -0.027 0.000 0.268 89 S C 0.153 174.747 174.600 -0.010 0.000 1.317 89 S CA -0.457 57.771 58.200 0.046 0.000 1.012 89 S CB 1.655 64.878 63.200 0.039 0.000 0.926 89 S HN 0.643 nan 8.310 nan 0.000 0.539 90 I N 2.132 122.659 120.570 -0.071 0.000 2.389 90 I HA 0.458 4.612 4.170 -0.027 0.000 0.288 90 I C -0.222 175.790 176.117 -0.176 0.000 0.999 90 I CA -0.917 60.329 61.300 -0.090 0.000 1.129 90 I CB 1.702 39.681 38.000 -0.035 0.000 1.288 90 I HN 0.715 nan 8.210 nan 0.000 0.444 91 V N 2.128 121.884 119.914 -0.263 0.000 3.158 91 V HA 0.795 4.899 4.120 -0.027 0.000 0.315 91 V C -0.461 175.632 176.094 -0.002 0.000 1.148 91 V CA -0.548 61.584 62.300 -0.280 0.000 1.042 91 V CB 1.969 33.346 31.823 -0.742 0.000 1.101 91 V HN 0.670 nan 8.190 nan 0.000 0.448 92 S N 0.227 115.960 115.700 0.055 0.000 2.570 92 S HA 0.714 5.168 4.470 -0.027 0.000 0.286 92 S C -1.418 173.352 174.600 0.283 0.000 1.099 92 S CA -0.481 57.858 58.200 0.232 0.000 0.913 92 S CB 1.544 64.821 63.200 0.128 0.000 1.085 92 S HN 1.033 nan 8.310 nan 0.000 0.480 93 F N 4.682 124.786 119.950 0.256 0.000 2.404 93 F HA 0.523 5.034 4.527 -0.026 0.000 0.358 93 F C 0.938 176.805 175.800 0.111 0.000 1.120 93 F CA -0.292 57.813 58.000 0.174 0.000 1.144 93 F CB 0.193 39.304 39.000 0.185 0.000 1.133 93 F HN 0.846 nan 8.300 nan 0.000 0.495 94 R N 4.746 124.983 120.500 -0.439 0.000 3.225 94 R HA -0.168 4.156 4.340 -0.027 0.000 0.245 94 R C -2.072 174.150 176.300 -0.130 0.000 0.928 94 R CA 0.550 56.412 56.100 -0.396 0.000 0.632 94 R CB -1.448 28.372 30.300 -0.799 0.000 1.038 94 R HN 0.536 nan 8.270 nan 0.000 0.461 95 P HA -0.151 nan 4.420 nan 0.000 0.220 95 P C 0.563 177.904 177.300 0.068 0.000 1.148 95 P CA 1.195 64.368 63.100 0.121 0.000 0.803 95 P CB 0.294 32.091 31.700 0.161 0.000 0.782 96 E N 0.670 120.864 120.200 -0.010 0.000 2.110 96 E HA -0.092 4.242 4.350 -0.027 0.000 0.193 96 E C 2.320 178.835 176.600 -0.143 0.000 0.988 96 E CA 1.523 57.883 56.400 -0.065 0.000 0.804 96 E CB -1.164 28.513 29.700 -0.039 0.000 0.745 96 E HN 0.230 nan 8.360 nan 0.000 0.458 97 A N 0.883 123.624 122.820 -0.132 0.000 1.898 97 A HA -0.212 4.091 4.320 -0.027 0.000 0.216 97 A C 1.810 179.286 177.584 -0.180 0.000 1.181 97 A CA 1.819 53.769 52.037 -0.145 0.000 0.620 97 A CB -0.653 18.258 19.000 -0.148 0.000 0.819 97 A HN 0.238 nan 8.150 nan 0.000 0.442 98 N N 0.442 119.036 118.700 -0.177 0.000 2.142 98 N HA -0.008 4.715 4.740 -0.027 0.000 0.186 98 N C 1.859 177.011 175.510 -0.597 0.000 1.023 98 N CA 1.401 54.322 53.050 -0.215 0.000 0.852 98 N CB -0.349 38.153 38.487 0.025 0.000 0.998 98 N HN 0.463 nan 8.380 nan 0.000 0.424 99 A N 0.895 123.119 122.820 -0.993 0.000 1.908 99 A HA -0.080 4.224 4.320 -0.027 0.000 0.218 99 A C 2.283 179.502 177.584 -0.608 0.000 1.181 99 A CA 1.940 53.168 52.037 -1.348 0.000 0.627 99 A CB -1.084 17.389 19.000 -0.878 0.000 0.818 99 A HN 0.346 nan 8.150 nan 0.000 0.445 100 A N -0.778 121.819 122.820 -0.372 0.000 1.930 100 A HA -0.102 4.202 4.320 -0.027 0.000 0.217 100 A C 2.243 179.714 177.584 -0.189 0.000 1.175 100 A CA 1.595 53.497 52.037 -0.225 0.000 0.627 100 A CB -0.415 18.491 19.000 -0.156 0.000 0.815 100 A HN 0.541 nan 8.150 nan 0.000 0.443 101 R N -0.954 119.430 120.500 -0.194 0.000 2.148 101 R HA -0.018 4.305 4.340 -0.027 0.000 0.223 101 R C 1.891 178.111 176.300 -0.132 0.000 1.088 101 R CA 1.061 57.078 56.100 -0.137 0.000 0.985 101 R CB -0.278 29.954 30.300 -0.112 0.000 0.880 101 R HN 0.421 nan 8.270 nan 0.000 0.451 102 L N 1.186 122.303 121.223 -0.177 0.000 2.141 102 L HA -0.133 4.191 4.340 -0.027 0.000 0.209 102 L C 1.822 178.638 176.870 -0.090 0.000 1.094 102 L CA 1.739 56.516 54.840 -0.106 0.000 0.763 102 L CB -0.174 41.826 42.059 -0.098 0.000 0.908 102 L HN 0.205 nan 8.230 nan 0.000 0.437 103 Q N -1.751 117.970 119.800 -0.131 0.000 2.230 103 Q HA -0.144 4.179 4.340 -0.027 0.000 0.202 103 Q C 2.352 178.305 176.000 -0.077 0.000 0.963 103 Q CA 1.362 57.106 55.803 -0.099 0.000 0.866 103 Q CB -0.137 28.534 28.738 -0.111 0.000 0.931 103 Q HN 0.582 nan 8.270 nan 0.000 0.452 104 S N -0.001 115.650 115.700 -0.081 0.000 2.371 104 S HA -0.098 4.356 4.470 -0.027 0.000 0.224 104 S C 2.035 176.601 174.600 -0.057 0.000 1.029 104 S CA 1.225 59.385 58.200 -0.066 0.000 0.978 104 S CB -0.044 63.116 63.200 -0.066 0.000 0.833 104 S HN 0.260 nan 8.310 nan 0.000 0.466 105 S N 1.602 117.271 115.700 -0.052 0.000 2.368 105 S HA 0.024 4.478 4.470 -0.027 0.000 0.225 105 S C 2.226 176.806 174.600 -0.033 0.000 1.030 105 S CA 1.070 59.251 58.200 -0.033 0.000 0.999 105 S CB -0.720 62.471 63.200 -0.014 0.000 0.844 105 S HN 0.710 nan 8.310 nan 0.000 0.459 106 A N 2.098 124.898 122.820 -0.032 0.000 1.883 106 A HA -0.150 4.153 4.320 -0.027 0.000 0.217 106 A C 2.162 179.705 177.584 -0.067 0.000 1.186 106 A CA 1.410 53.421 52.037 -0.043 0.000 0.624 106 A CB -0.504 18.466 19.000 -0.049 0.000 0.822 106 A HN 0.425 nan 8.150 nan 0.000 0.444 107 R N -1.282 119.179 120.500 -0.064 0.000 2.073 107 R HA -0.144 4.180 4.340 -0.027 0.000 0.234 107 R C 2.423 178.682 176.300 -0.069 0.000 1.134 107 R CA 1.624 57.687 56.100 -0.063 0.000 0.952 107 R CB -0.298 29.969 30.300 -0.054 0.000 0.850 107 R HN 0.422 nan 8.270 nan 0.000 0.433 108 R N 0.700 121.154 120.500 -0.077 0.000 2.152 108 R HA -0.035 4.288 4.340 -0.027 0.000 0.232 108 R C 1.199 177.416 176.300 -0.140 0.000 1.117 108 R CA 1.144 57.185 56.100 -0.098 0.000 0.981 108 R CB -0.045 30.195 30.300 -0.099 0.000 0.870 108 R HN 0.112 nan 8.270 nan 0.000 0.451 109 L N -0.066 121.073 121.223 -0.141 0.000 2.700 109 L HA 0.386 4.709 4.340 -0.027 0.000 0.234 109 L C 0.409 177.238 176.870 -0.068 0.000 1.156 109 L CA 0.560 55.302 54.840 -0.163 0.000 0.946 109 L CB -0.697 41.255 42.059 -0.179 0.000 1.216 109 L HN 0.351 nan 8.230 nan 0.000 0.493 110 A N 0.456 123.240 122.820 -0.061 0.000 2.822 110 A HA -0.234 4.069 4.320 -0.027 0.000 0.287 110 A C 0.354 177.910 177.584 -0.046 0.000 1.479 110 A CA 0.740 52.756 52.037 -0.036 0.000 0.779 110 A CB -2.348 16.651 19.000 -0.002 0.000 1.022 110 A HN 0.337 nan 8.150 nan 0.000 0.532 111 I N 1.160 121.656 120.570 -0.123 0.000 2.412 111 I HA 0.385 4.539 4.170 -0.027 0.000 0.296 111 I C -1.756 174.135 176.117 -0.376 0.000 0.987 111 I CA -2.571 58.523 61.300 -0.343 0.000 1.180 111 I CB 1.746 39.611 38.000 -0.225 0.000 1.340 111 I HN 0.157 nan 8.210 nan 0.000 0.455 112 P HA 0.043 nan 4.420 nan 0.000 0.265 112 P C -0.800 176.432 177.300 -0.113 0.000 1.193 112 P CA -0.024 62.821 63.100 -0.426 0.000 0.765 112 P CB 0.507 31.634 31.700 -0.955 0.000 0.823 113 E N 1.238 121.441 120.200 0.004 0.000 2.383 113 E HA 0.194 4.528 4.350 -0.027 0.000 0.264 113 E C -0.220 176.472 176.600 0.154 0.000 1.050 113 E CA -0.576 55.850 56.400 0.044 0.000 0.896 113 E CB 0.405 30.105 29.700 -0.001 0.000 0.982 113 E HN 0.334 nan 8.360 nan 0.000 0.424 114 L N 4.725 125.893 121.223 -0.092 0.000 2.275 114 L HA 0.357 4.681 4.340 -0.027 0.000 0.288 114 L C -2.523 174.188 176.870 -0.264 0.000 1.046 114 L CA -2.016 52.551 54.840 -0.455 0.000 0.805 114 L CB 0.941 42.508 42.059 -0.820 0.000 1.193 114 L HN 0.262 nan 8.230 nan 0.000 0.426 115 P HA 0.035 nan 4.420 nan 0.000 0.262 115 P C 0.071 177.311 177.300 -0.099 0.000 1.182 115 P CA 0.177 63.219 63.100 -0.096 0.000 0.761 115 P CB 0.483 32.157 31.700 -0.044 0.000 0.795 116 E N 1.871 122.024 120.200 -0.077 0.000 2.171 116 E HA -0.276 4.058 4.350 -0.027 0.000 0.197 116 E C 1.431 178.048 176.600 0.028 0.000 0.997 116 E CA 1.141 57.507 56.400 -0.057 0.000 0.810 116 E CB 0.022 29.671 29.700 -0.086 0.000 0.738 116 E HN 0.508 nan 8.360 nan 0.000 0.467 117 E N 0.603 120.810 120.200 0.011 0.000 2.150 117 E HA -0.111 4.222 4.350 -0.027 0.000 0.193 117 E C 1.923 178.548 176.600 0.042 0.000 0.985 117 E CA 0.569 56.987 56.400 0.031 0.000 0.814 117 E CB 0.044 29.759 29.700 0.024 0.000 0.752 117 E HN 0.036 nan 8.360 nan 0.000 0.466 118 V N 0.600 120.520 119.914 0.010 0.000 2.379 118 V HA -0.155 3.949 4.120 -0.027 0.000 0.245 118 V C 2.070 178.150 176.094 -0.023 0.000 1.044 118 V CA 1.673 63.973 62.300 0.000 0.000 1.036 118 V CB -0.671 31.066 31.823 -0.143 0.000 0.664 118 V HN 0.301 nan 8.190 nan 0.000 0.453 119 F N 1.013 120.830 119.950 -0.222 0.000 2.046 119 F HA -0.223 4.295 4.527 -0.015 0.000 0.297 119 F C 2.174 177.926 175.800 -0.080 0.000 1.123 119 F CA 2.016 59.891 58.000 -0.208 0.000 1.199 119 F CB -0.292 38.594 39.000 -0.191 0.000 0.972 119 F HN 0.039 nan 8.300 nan 0.000 0.474 120 I N 0.142 120.837 120.570 0.210 0.000 2.264 120 I HA -0.274 3.880 4.170 -0.027 0.000 0.248 120 I C 2.326 178.402 176.117 -0.068 0.000 1.111 120 I CA 1.740 63.089 61.300 0.082 0.000 1.382 120 I CB -0.592 37.473 38.000 0.109 0.000 1.060 120 I HN 0.236 nan 8.210 nan 0.000 0.418 121 E N 1.230 121.395 120.200 -0.059 0.000 2.106 121 E HA -0.190 4.144 4.350 -0.027 0.000 0.192 121 E C 2.249 178.645 176.600 -0.339 0.000 0.984 121 E CA 1.708 58.018 56.400 -0.149 0.000 0.806 121 E CB -0.148 29.537 29.700 -0.026 0.000 0.750 121 E HN 0.513 nan 8.360 nan 0.000 0.458 122 S N 0.019 115.587 115.700 -0.219 0.000 2.383 122 S HA -0.166 4.287 4.470 -0.027 0.000 0.229 122 S C 2.070 176.519 174.600 -0.251 0.000 1.030 122 S CA 1.232 59.307 58.200 -0.209 0.000 1.002 122 S CB -0.660 62.602 63.200 0.103 0.000 0.829 122 S HN 0.330 nan 8.310 nan 0.000 0.467 123 L N 0.939 122.007 121.223 -0.259 0.000 2.017 123 L HA -0.057 4.267 4.340 -0.027 0.000 0.208 123 L C 3.196 179.957 176.870 -0.183 0.000 1.073 123 L CA 1.503 56.211 54.840 -0.220 0.000 0.745 123 L CB -0.592 41.340 42.059 -0.210 0.000 0.894 123 L HN 0.294 nan 8.230 nan 0.000 0.432 124 R N -0.297 120.087 120.500 -0.194 0.000 2.096 124 R HA -0.139 4.184 4.340 -0.027 0.000 0.235 124 R C 2.350 178.527 176.300 -0.206 0.000 1.127 124 R CA 0.972 56.969 56.100 -0.171 0.000 0.968 124 R CB -0.305 29.900 30.300 -0.158 0.000 0.861 124 R HN 0.456 nan 8.270 nan 0.000 0.440 125 Q N 0.700 120.307 119.800 -0.321 0.000 2.050 125 Q HA -0.140 4.184 4.340 -0.027 0.000 0.202 125 Q C 2.234 178.106 176.000 -0.213 0.000 0.980 125 Q CA 1.064 56.662 55.803 -0.341 0.000 0.840 125 Q CB -0.332 28.022 28.738 -0.640 0.000 0.898 125 Q HN 0.205 nan 8.270 nan 0.000 0.424 126 L N 0.699 121.815 121.223 -0.178 0.000 2.056 126 L HA -0.099 4.225 4.340 -0.027 0.000 0.207 126 L C 2.129 178.951 176.870 -0.080 0.000 1.078 126 L CA 1.419 56.196 54.840 -0.106 0.000 0.749 126 L CB -0.516 41.492 42.059 -0.084 0.000 0.901 126 L HN 0.125 nan 8.230 nan 0.000 0.433 127 I N -0.505 120.016 120.570 -0.083 0.000 2.394 127 I HA -0.262 3.891 4.170 -0.027 0.000 0.251 127 I C 2.530 178.623 176.117 -0.040 0.000 1.136 127 I CA 0.958 62.231 61.300 -0.045 0.000 1.425 127 I CB -0.625 37.343 38.000 -0.052 0.000 1.079 127 I HN 0.359 nan 8.210 nan 0.000 0.425 128 A N 0.761 123.535 122.820 -0.077 0.000 1.940 128 A HA -0.180 4.123 4.320 -0.027 0.000 0.219 128 A C 2.339 179.884 177.584 -0.065 0.000 1.176 128 A CA 2.293 54.287 52.037 -0.072 0.000 0.631 128 A CB -0.812 18.129 19.000 -0.099 0.000 0.814 128 A HN 0.392 nan 8.150 nan 0.000 0.446 129 V N -4.040 115.814 119.914 -0.100 0.000 2.992 129 V HA 0.130 4.234 4.120 -0.027 0.000 0.250 129 V C 0.686 176.788 176.094 0.013 0.000 1.090 129 V CA 1.434 63.654 62.300 -0.134 0.000 1.101 129 V CB -0.189 31.375 31.823 -0.433 0.000 0.743 129 V HN 0.283 nan 8.190 nan 0.000 0.468 130 D N 0.811 121.253 120.400 0.070 0.000 2.559 130 D HA 0.127 4.751 4.640 -0.027 0.000 0.234 130 D C 1.676 178.122 176.300 0.243 0.000 1.226 130 D CA 0.685 54.826 54.000 0.235 0.000 0.830 130 D CB 0.694 41.582 40.800 0.146 0.000 1.028 130 D HN 0.827 nan 8.370 nan 0.000 0.492 131 E N 0.966 121.243 120.200 0.130 0.000 2.160 131 E HA -0.207 4.127 4.350 -0.027 0.000 0.195 131 E C 1.267 177.931 176.600 0.106 0.000 0.991 131 E CA 1.252 57.708 56.400 0.094 0.000 0.810 131 E CB -0.136 29.590 29.700 0.043 0.000 0.742 131 E HN 0.054 nan 8.360 nan 0.000 0.466 132 K N -0.481 119.982 120.400 0.104 0.000 2.515 132 K HA -0.091 4.212 4.320 -0.027 0.000 0.196 132 K C 0.683 177.236 176.600 -0.078 0.000 1.038 132 K CA 1.045 57.327 56.287 -0.008 0.000 0.967 132 K CB -0.161 32.297 32.500 -0.069 0.000 0.780 132 K HN 0.331 nan 8.250 nan 0.000 0.483 133 W N 0.771 122.065 121.300 -0.011 0.000 3.290 133 W HA 0.063 4.707 4.660 -0.027 0.000 0.287 133 W C 0.002 176.504 176.519 -0.027 0.000 1.288 133 W CA -0.251 57.080 57.345 -0.024 0.000 1.725 133 W CB 0.366 29.814 29.460 -0.020 0.000 1.103 133 W HN -0.312 nan 8.180 nan 0.000 0.670 134 V N 3.069 123.074 119.914 0.153 0.000 2.488 134 V HA 0.148 4.251 4.120 -0.027 0.000 0.277 134 V C -1.679 174.449 176.094 0.057 0.000 1.046 134 V CA -2.017 60.337 62.300 0.090 0.000 0.986 134 V CB 0.361 32.224 31.823 0.066 0.000 0.989 134 V HN -0.314 nan 8.190 nan 0.000 0.475 135 P HA 0.146 nan 4.420 nan 0.000 0.269 135 P C -2.546 174.787 177.300 0.054 0.000 1.217 135 P CA -0.805 62.320 63.100 0.042 0.000 0.783 135 P CB -0.187 31.544 31.700 0.052 0.000 0.898 136 P HA 0.054 nan 4.420 nan 0.000 0.269 136 P C -0.370 176.977 177.300 0.078 0.000 1.215 136 P CA 0.240 63.367 63.100 0.045 0.000 0.780 136 P CB 0.243 31.955 31.700 0.020 0.000 0.898 137 A N 2.342 125.217 122.820 0.092 0.000 2.409 137 A HA 0.441 4.745 4.320 -0.027 0.000 0.246 137 A C 1.234 178.861 177.584 0.071 0.000 1.099 137 A CA 0.373 52.482 52.037 0.120 0.000 0.789 137 A CB -1.278 17.795 19.000 0.122 0.000 1.053 137 A HN 0.866 nan 8.150 nan 0.000 0.503 138 G N -0.732 108.101 108.800 0.055 0.000 2.371 138 G HA2 0.273 4.216 3.960 -0.027 0.000 0.299 138 G HA3 0.273 4.216 3.960 -0.027 0.000 0.299 138 G C 0.543 175.455 174.900 0.020 0.000 1.014 138 G CA 0.952 46.053 45.100 0.003 0.000 1.097 138 G HN 2.130 nan 8.290 nan 0.000 0.512 139 G N -1.640 107.193 108.800 0.056 0.000 2.695 139 G HA2 0.668 4.612 3.960 -0.027 0.000 0.290 139 G HA3 0.668 4.612 3.960 -0.027 0.000 0.290 139 G C 0.247 175.196 174.900 0.081 0.000 1.410 139 G CA 0.032 45.165 45.100 0.055 0.000 0.844 139 G HN 0.172 nan 8.290 nan 0.000 0.478 140 E N -0.436 119.806 120.200 0.069 0.000 2.299 140 E HA 0.031 4.365 4.350 -0.027 0.000 0.193 140 E C 0.174 176.836 176.600 0.103 0.000 0.998 140 E CA 0.346 56.796 56.400 0.083 0.000 0.851 140 E CB 0.281 30.018 29.700 0.061 0.000 0.795 140 E HN 0.443 nan 8.360 nan 0.000 0.492 141 E N 0.761 121.014 120.200 0.088 0.000 2.408 141 E HA 0.228 4.562 4.350 -0.027 0.000 0.259 141 E C -0.354 176.296 176.600 0.084 0.000 1.110 141 E CA 0.042 56.491 56.400 0.082 0.000 0.929 141 E CB 1.282 31.018 29.700 0.060 0.000 0.971 141 E HN -0.093 nan 8.360 nan 0.000 0.438 142 S N 0.555 116.282 115.700 0.046 0.000 2.727 142 S HA 0.571 5.025 4.470 -0.027 0.000 0.278 142 S C -2.168 172.415 174.600 -0.029 0.000 1.186 142 S CA -0.831 57.339 58.200 -0.049 0.000 0.836 142 S CB 0.482 63.555 63.200 -0.213 0.000 1.186 142 S HN 0.271 nan 8.310 nan 0.000 0.499 143 L N 3.043 124.212 121.223 -0.090 0.000 2.316 143 L HA 0.570 4.893 4.340 -0.027 0.000 0.280 143 L C -1.240 175.625 176.870 -0.009 0.000 1.006 143 L CA -0.439 54.391 54.840 -0.016 0.000 0.836 143 L CB 0.775 42.831 42.059 -0.005 0.000 1.221 143 L HN 0.742 nan 8.230 nan 0.000 0.418 144 Y N 5.529 125.774 120.300 -0.091 0.000 2.402 144 Y HA 0.485 5.018 4.550 -0.028 0.000 0.333 144 Y C -0.811 175.056 175.900 -0.055 0.000 1.076 144 Y CA -0.241 57.822 58.100 -0.063 0.000 1.299 144 Y CB 0.570 38.972 38.460 -0.097 0.000 1.197 144 Y HN 0.530 nan 8.280 nan 0.000 0.517 145 L N 7.378 128.303 121.223 -0.497 0.000 2.296 145 L HA 0.512 4.836 4.340 -0.027 0.000 0.286 145 L C -0.435 176.111 176.870 -0.539 0.000 1.023 145 L CA -1.043 53.575 54.840 -0.369 0.000 0.812 145 L CB 1.435 43.359 42.059 -0.225 0.000 1.223 145 L HN 0.487 nan 8.230 nan 0.000 0.421 146 R N 4.868 125.213 120.500 -0.258 0.000 2.352 146 R HA 0.474 4.797 4.340 -0.027 0.000 0.304 146 R C -2.862 173.516 176.300 0.130 0.000 1.104 146 R CA -2.009 54.034 56.100 -0.096 0.000 0.991 146 R CB 0.942 31.226 30.300 -0.027 0.000 1.140 146 R HN 0.173 nan 8.270 nan 0.000 0.540 147 P HA 0.395 nan 4.420 nan 0.000 0.290 147 P C -1.324 176.246 177.300 0.450 0.000 1.276 147 P CA -0.334 62.881 63.100 0.191 0.000 0.808 147 P CB 0.679 32.547 31.700 0.280 0.000 0.966 148 F N -0.127 119.803 119.950 -0.034 0.000 2.693 148 F HA 0.772 5.281 4.527 -0.030 0.000 0.309 148 F C -1.845 174.040 175.800 0.141 0.000 1.129 148 F CA -1.416 56.661 58.000 0.129 0.000 0.948 148 F CB 1.064 40.141 39.000 0.129 0.000 1.315 148 F HN -0.032 nan 8.300 nan 0.000 0.447 149 V N 3.138 123.243 119.914 0.318 0.000 2.638 149 V HA 0.638 4.741 4.120 -0.027 0.000 0.306 149 V C -0.327 175.966 176.094 0.331 0.000 1.052 149 V CA -0.747 61.723 62.300 0.283 0.000 0.885 149 V CB 1.844 33.880 31.823 0.356 0.000 0.999 149 V HN 0.840 nan 8.190 nan 0.000 0.424 150 I N 1.233 121.979 120.570 0.292 0.000 2.689 150 I HA 0.970 5.124 4.170 -0.027 0.000 0.299 150 I C 0.102 176.380 176.117 0.269 0.000 1.059 150 I CA -1.034 60.434 61.300 0.281 0.000 1.055 150 I CB 2.220 40.340 38.000 0.199 0.000 1.243 150 I HN 0.604 nan 8.210 nan 0.000 0.425 151 A N 3.146 126.076 122.820 0.183 0.000 2.354 151 A HA 0.506 4.809 4.320 -0.027 0.000 0.281 151 A C 0.866 178.386 177.584 -0.107 0.000 1.174 151 A CA 0.124 52.080 52.037 -0.136 0.000 0.828 151 A CB -0.057 18.890 19.000 -0.089 0.000 1.099 151 A HN 0.930 nan 8.150 nan 0.000 0.516 152 T N -0.379 114.067 114.554 -0.179 0.000 3.044 152 T HA 0.186 4.520 4.350 -0.027 0.000 0.260 152 T C 0.432 175.081 174.700 -0.084 0.000 1.019 152 T CA 0.027 62.079 62.100 -0.080 0.000 0.921 152 T CB -0.137 68.709 68.868 -0.037 0.000 1.053 152 T HN 0.692 nan 8.240 nan 0.000 0.533 153 E N 3.653 123.770 120.200 -0.139 0.000 2.344 153 E HA 0.198 4.532 4.350 -0.027 0.000 0.270 153 E C -2.190 174.383 176.600 -0.046 0.000 1.021 153 E CA -2.110 54.236 56.400 -0.089 0.000 0.887 153 E CB 0.897 30.531 29.700 -0.110 0.000 0.997 153 E HN 0.245 nan 8.360 nan 0.000 0.429 154 P HA 0.259 nan 4.420 nan 0.000 0.277 154 P C -0.499 176.787 177.300 -0.024 0.000 1.271 154 P CA -0.106 62.980 63.100 -0.024 0.000 0.795 154 P CB 0.782 32.469 31.700 -0.020 0.000 1.101 155 G N -0.368 108.409 108.800 -0.038 0.000 3.187 155 G HA2 -0.077 3.867 3.960 -0.027 0.000 0.682 155 G HA3 -0.077 3.867 3.960 -0.027 0.000 0.682 155 G C -0.031 174.857 174.900 -0.021 0.000 1.266 155 G CA -0.715 44.370 45.100 -0.025 0.000 0.902 155 G HN 0.394 nan 8.290 nan 0.000 0.589 156 L N 1.491 122.697 121.223 -0.028 0.000 2.592 156 L HA 0.284 4.608 4.340 -0.027 0.000 0.227 156 L C 1.916 178.896 176.870 0.183 0.000 1.127 156 L CA 0.534 55.384 54.840 0.018 0.000 0.884 156 L CB -0.056 41.962 42.059 -0.069 0.000 1.065 156 L HN 0.728 nan 8.230 nan 0.000 0.457 157 G N 0.313 109.170 108.800 0.095 0.000 2.442 157 G HA2 0.319 4.263 3.960 -0.027 0.000 0.249 157 G HA3 0.319 4.263 3.960 -0.027 0.000 0.249 157 G C -0.277 174.612 174.900 -0.018 0.000 1.263 157 G CA -0.281 44.839 45.100 0.033 0.000 0.846 157 G HN -0.105 nan 8.290 nan 0.000 0.555 158 V N 4.938 124.737 119.914 -0.192 0.000 2.389 158 V HA 0.554 4.658 4.120 -0.027 0.000 0.264 158 V C 0.370 176.362 176.094 -0.170 0.000 1.049 158 V CA -0.115 61.954 62.300 -0.385 0.000 0.932 158 V CB -0.244 31.277 31.823 -0.504 0.000 1.011 158 V HN 1.040 nan 8.190 nan 0.000 0.475 159 R N 4.895 125.338 120.500 -0.095 0.000 2.828 159 R HA 0.382 4.706 4.340 -0.027 0.000 0.280 159 R C -3.639 172.674 176.300 0.022 0.000 1.020 159 R CA -1.701 54.380 56.100 -0.031 0.000 0.855 159 R CB 0.219 30.509 30.300 -0.017 0.000 1.278 159 R HN 0.336 nan 8.270 nan 0.000 0.495 160 P HA 0.093 nan 4.420 nan 0.000 0.265 160 P C -0.207 177.149 177.300 0.093 0.000 1.193 160 P CA 0.110 63.269 63.100 0.097 0.000 0.765 160 P CB 0.633 32.392 31.700 0.097 0.000 0.823 161 S N 2.263 118.004 115.700 0.068 0.000 2.584 161 S HA 0.063 4.517 4.470 -0.027 0.000 0.270 161 S C 1.034 175.593 174.600 -0.067 0.000 1.346 161 S CA -0.181 57.932 58.200 -0.145 0.000 1.018 161 S CB 0.014 62.890 63.200 -0.539 0.000 0.899 161 S HN 0.319 nan 8.310 nan 0.000 0.542 162 N N 1.766 120.420 118.700 -0.077 0.000 2.205 162 N HA 0.200 4.924 4.740 -0.027 0.000 0.201 162 N C -0.850 174.729 175.510 0.115 0.000 1.128 162 N CA 0.171 53.280 53.050 0.099 0.000 0.867 162 N CB 0.531 39.057 38.487 0.064 0.000 0.996 162 N HN 0.664 nan 8.380 nan 0.000 0.503 163 E N -0.031 120.080 120.200 -0.148 0.000 2.272 163 E HA 0.402 4.735 4.350 -0.027 0.000 0.269 163 E C -1.302 175.104 176.600 -0.323 0.000 0.877 163 E CA -0.553 55.816 56.400 -0.051 0.000 0.755 163 E CB 1.955 31.620 29.700 -0.059 0.000 1.192 163 E HN -0.003 nan 8.360 nan 0.000 0.422 164 Y N 0.152 120.490 120.300 0.063 0.000 2.615 164 Y HA 0.511 5.047 4.550 -0.023 0.000 0.341 164 Y C -0.394 175.563 175.900 0.094 0.000 1.089 164 Y CA -1.071 57.054 58.100 0.042 0.000 1.049 164 Y CB 2.241 40.675 38.460 -0.044 0.000 1.296 164 Y HN 0.328 nan 8.280 nan 0.000 0.470 165 R N 1.417 122.107 120.500 0.317 0.000 2.532 165 R HA 0.402 4.726 4.340 -0.027 0.000 0.297 165 R C -2.150 174.307 176.300 0.262 0.000 0.984 165 R CA -0.776 55.474 56.100 0.250 0.000 0.884 165 R CB 1.268 31.613 30.300 0.074 0.000 1.182 165 R HN 0.771 nan 8.270 nan 0.000 0.442 166 Y N 5.512 125.931 120.300 0.198 0.000 2.320 166 Y HA 0.515 5.048 4.550 -0.028 0.000 0.334 166 Y C -1.471 174.301 175.900 -0.214 0.000 1.055 166 Y CA -0.396 57.685 58.100 -0.030 0.000 1.143 166 Y CB 0.867 39.242 38.460 -0.142 0.000 1.193 166 Y HN 0.504 nan 8.280 nan 0.000 0.477 167 L N 6.782 127.321 121.223 -1.141 0.000 2.370 167 L HA 0.555 4.878 4.340 -0.027 0.000 0.266 167 L C -1.626 174.604 176.870 -1.066 0.000 1.002 167 L CA -1.274 52.927 54.840 -1.065 0.000 0.818 167 L CB 2.208 43.535 42.059 -1.219 0.000 1.325 167 L HN 0.646 nan 8.230 nan 0.000 0.418 168 L N 4.605 125.506 121.223 -0.535 0.000 2.406 168 L HA 0.651 4.975 4.340 -0.027 0.000 0.270 168 L C -0.797 176.051 176.870 -0.037 0.000 0.982 168 L CA -0.182 54.499 54.840 -0.265 0.000 0.843 168 L CB 1.435 43.350 42.059 -0.240 0.000 1.225 168 L HN 0.472 nan 8.230 nan 0.000 0.412 169 I N 1.819 122.441 120.570 0.088 0.000 2.846 169 I HA 1.034 5.187 4.170 -0.027 0.000 0.307 169 I C -0.693 175.454 176.117 0.048 0.000 1.053 169 I CA -0.872 60.503 61.300 0.126 0.000 1.050 169 I CB 2.217 40.359 38.000 0.238 0.000 1.239 169 I HN 0.699 nan 8.210 nan 0.000 0.439 170 A N 2.545 125.379 122.820 0.023 0.000 2.401 170 A HA 0.788 5.092 4.320 -0.027 0.000 0.310 170 A C -0.791 176.770 177.584 -0.039 0.000 1.075 170 A CA -0.610 51.406 52.037 -0.034 0.000 0.746 170 A CB 1.788 20.736 19.000 -0.086 0.000 1.277 170 A HN 0.744 nan 8.150 nan 0.000 0.425 171 S N 2.002 117.682 115.700 -0.033 0.000 2.736 171 S HA 0.646 5.100 4.470 -0.027 0.000 0.285 171 S C -3.086 171.464 174.600 -0.083 0.000 1.163 171 S CA -1.191 56.923 58.200 -0.142 0.000 1.025 171 S CB 1.244 64.305 63.200 -0.230 0.000 1.030 171 S HN 0.391 nan 8.310 nan 0.000 0.486 172 P HA 0.228 nan 4.420 nan 0.000 0.264 172 P C -1.343 175.960 177.300 0.005 0.000 1.183 172 P CA 0.179 63.311 63.100 0.052 0.000 0.763 172 P CB 0.486 32.261 31.700 0.126 0.000 0.807 173 A N 3.003 125.853 122.820 0.050 0.000 2.356 173 A HA 0.682 4.985 4.320 -0.027 0.000 0.310 173 A C 0.845 178.512 177.584 0.139 0.000 1.075 173 A CA -0.026 52.078 52.037 0.112 0.000 0.746 173 A CB 1.481 20.603 19.000 0.203 0.000 1.221 173 A HN 0.555 nan 8.150 nan 0.000 0.443 174 G N 0.865 109.764 108.800 0.166 0.000 2.598 174 G HA2 0.532 4.476 3.960 -0.027 0.000 0.225 174 G HA3 0.532 4.476 3.960 -0.027 0.000 0.225 174 G C 0.406 175.382 174.900 0.126 0.000 1.631 174 G CA 0.659 45.833 45.100 0.124 0.000 0.821 174 G HN 1.762 nan 8.290 nan 0.000 0.610 175 A N -1.455 121.441 122.820 0.128 0.000 2.375 175 A HA 0.589 4.893 4.320 -0.027 0.000 0.295 175 A C -0.056 177.568 177.584 0.065 0.000 1.066 175 A CA -0.597 51.491 52.037 0.085 0.000 0.722 175 A CB 1.373 20.415 19.000 0.070 0.000 1.206 175 A HN 0.380 nan 8.150 nan 0.000 0.435 176 Y N 3.341 123.495 120.300 -0.244 0.000 2.133 176 Y HA 0.087 4.622 4.550 -0.025 0.000 0.287 176 Y C 0.311 176.084 175.900 -0.212 0.000 1.134 176 Y CA 1.064 58.861 58.100 -0.506 0.000 1.133 176 Y CB -0.151 37.715 38.460 -0.992 0.000 0.987 176 Y HN 0.555 nan 8.280 nan 0.000 0.502 177 F N 2.206 122.048 119.950 -0.181 0.000 2.410 177 F HA 0.219 4.729 4.527 -0.028 0.000 0.348 177 F C 0.578 176.307 175.800 -0.118 0.000 1.106 177 F CA -1.084 56.791 58.000 -0.208 0.000 1.163 177 F CB 0.600 39.550 39.000 -0.084 0.000 1.129 177 F HN -0.230 nan 8.300 nan 0.000 0.516 178 K N 3.000 123.450 120.400 0.083 0.000 2.253 178 K HA 0.180 4.484 4.320 -0.027 0.000 0.273 178 K C 0.779 177.399 176.600 0.032 0.000 1.118 178 K CA 0.672 56.976 56.287 0.029 0.000 1.100 178 K CB -0.148 32.346 32.500 -0.010 0.000 0.932 178 K HN 1.010 nan 8.250 nan 0.000 0.433 179 G N 1.487 110.315 108.800 0.046 0.000 3.033 179 G HA2 -0.161 3.782 3.960 -0.027 0.000 0.196 179 G HA3 -0.161 3.782 3.960 -0.027 0.000 0.196 179 G C 0.831 175.764 174.900 0.055 0.000 1.078 179 G CA 0.011 45.134 45.100 0.038 0.000 0.805 179 G HN 0.878 nan 8.290 nan 0.000 0.472 180 G N 1.131 109.984 108.800 0.089 0.000 4.430 180 G HA2 -0.364 3.580 3.960 -0.027 0.000 0.332 180 G HA3 -0.364 3.580 3.960 -0.027 0.000 0.332 180 G C 1.021 175.964 174.900 0.073 0.000 1.338 180 G CA 0.955 46.108 45.100 0.089 0.000 1.024 180 G HN 1.436 nan 8.290 nan 0.000 0.750 181 I N 1.786 122.385 120.570 0.048 0.000 3.205 181 I HA 0.350 4.504 4.170 -0.027 0.000 0.283 181 I C 0.351 176.486 176.117 0.031 0.000 1.157 181 I CA 0.542 61.863 61.300 0.035 0.000 1.675 181 I CB -0.331 37.684 38.000 0.025 0.000 1.241 181 I HN 0.045 nan 8.210 nan 0.000 0.669 182 K N 2.796 123.219 120.400 0.039 0.000 2.507 182 K HA 0.471 4.774 4.320 -0.027 0.000 0.251 182 K C -2.629 173.985 176.600 0.024 0.000 0.943 182 K CA -1.774 54.527 56.287 0.023 0.000 0.794 182 K CB 2.135 34.642 32.500 0.010 0.000 1.188 182 K HN -0.183 nan 8.250 nan 0.000 0.428 183 P HA 0.138 nan 4.420 nan 0.000 0.275 183 P C -0.503 176.789 177.300 -0.014 0.000 1.228 183 P CA -0.572 62.541 63.100 0.022 0.000 0.786 183 P CB 0.994 32.714 31.700 0.034 0.000 0.927 184 V N -0.517 119.380 119.914 -0.029 0.000 2.975 184 V HA 0.737 4.841 4.120 -0.027 0.000 0.318 184 V C 0.142 176.219 176.094 -0.029 0.000 1.077 184 V CA -0.893 61.358 62.300 -0.082 0.000 1.000 184 V CB 1.291 32.992 31.823 -0.203 0.000 1.066 184 V HN 0.710 nan 8.190 nan 0.000 0.452 185 S N 1.694 117.376 115.700 -0.029 0.000 2.608 185 S HA 0.877 5.331 4.470 -0.027 0.000 0.291 185 S C -0.298 174.303 174.600 0.001 0.000 1.146 185 S CA -0.160 58.055 58.200 0.024 0.000 1.043 185 S CB 1.376 64.618 63.200 0.069 0.000 1.037 185 S HN 2.120 nan 8.310 nan 0.000 0.520 186 V N -0.775 119.135 119.914 -0.007 0.000 2.823 186 V HA 0.704 4.807 4.120 -0.027 0.000 0.312 186 V C -0.964 175.155 176.094 0.043 0.000 1.072 186 V CA -1.006 61.300 62.300 0.010 0.000 0.937 186 V CB 1.678 33.514 31.823 0.021 0.000 1.013 186 V HN 1.095 nan 8.190 nan 0.000 0.430 187 W N 5.672 126.912 121.300 -0.099 0.000 2.417 187 W HA 0.640 5.284 4.660 -0.027 0.000 0.315 187 W C -1.702 174.779 176.519 -0.064 0.000 1.045 187 W CA -1.085 56.211 57.345 -0.080 0.000 1.221 187 W CB 1.815 31.236 29.460 -0.065 0.000 1.309 187 W HN 0.698 nan 8.180 nan 0.000 0.453 188 L N 5.911 126.668 121.223 -0.776 0.000 2.315 188 L HA 0.090 4.414 4.340 -0.027 0.000 0.283 188 L C 1.042 177.426 176.870 -0.809 0.000 1.089 188 L CA -0.137 54.360 54.840 -0.571 0.000 0.833 188 L CB 0.991 42.829 42.059 -0.369 0.000 1.170 188 L HN 0.360 nan 8.230 nan 0.000 0.442 189 S N 1.171 116.664 115.700 -0.346 0.000 2.481 189 S HA -0.016 4.437 4.470 -0.027 0.000 0.282 189 S C 0.889 175.528 174.600 0.066 0.000 1.243 189 S CA -0.230 57.964 58.200 -0.009 0.000 1.078 189 S CB 0.085 63.344 63.200 0.098 0.000 0.916 189 S HN 0.632 nan 8.310 nan 0.000 0.495 190 H N 3.413 122.515 119.070 0.053 0.000 2.465 190 H HA 0.260 4.800 4.556 -0.027 0.000 0.289 190 H C 1.766 177.087 175.328 -0.012 0.000 1.022 190 H CA 1.511 57.561 56.048 0.002 0.000 1.340 190 H CB 0.309 30.097 29.762 0.043 0.000 1.437 190 H HN 0.733 nan 8.280 nan 0.000 0.539 191 E N -1.084 119.127 120.200 0.018 0.000 2.364 191 E HA 0.027 4.361 4.350 -0.027 0.000 0.196 191 E C -0.667 175.669 176.600 -0.440 0.000 0.990 191 E CA -0.020 56.205 56.400 -0.291 0.000 0.886 191 E CB 0.454 29.893 29.700 -0.435 0.000 0.866 191 E HN 0.355 nan 8.360 nan 0.000 0.493 192 Y N -0.514 119.913 120.300 0.212 0.000 2.562 192 Y HA 0.398 4.931 4.550 -0.028 0.000 0.343 192 Y C -0.159 175.994 175.900 0.421 0.000 1.025 192 Y CA -1.277 57.005 58.100 0.303 0.000 1.082 192 Y CB 1.813 40.525 38.460 0.420 0.000 1.264 192 Y HN -0.217 nan 8.280 nan 0.000 0.478 193 V N -0.460 119.739 119.914 0.476 0.000 2.823 193 V HA 0.591 4.694 4.120 -0.027 0.000 0.312 193 V C 0.306 176.263 176.094 -0.229 0.000 1.072 193 V CA -1.192 61.256 62.300 0.247 0.000 0.937 193 V CB 2.021 33.908 31.823 0.105 0.000 1.013 193 V HN 0.907 nan 8.190 nan 0.000 0.430 194 R N 2.508 122.555 120.500 -0.756 0.000 2.200 194 R HA 0.733 5.057 4.340 -0.027 0.000 0.208 194 R C 0.522 176.515 176.300 -0.512 0.000 1.033 194 R CA 0.786 56.172 56.100 -1.190 0.000 1.000 194 R CB 0.216 29.410 30.300 -1.842 0.000 0.906 194 R HN 1.458 nan 8.270 nan 0.000 0.462 195 A N 0.383 123.032 122.820 -0.285 0.000 2.522 195 A HA 0.503 4.806 4.320 -0.027 0.000 0.291 195 A C -1.309 176.232 177.584 -0.072 0.000 1.039 195 A CA -0.384 51.568 52.037 -0.142 0.000 0.643 195 A CB 0.945 19.865 19.000 -0.133 0.000 1.310 195 A HN 0.319 nan 8.150 nan 0.000 0.436 196 S N -0.526 115.151 115.700 -0.037 0.000 2.618 196 S HA 0.888 5.341 4.470 -0.027 0.000 0.277 196 S C -3.279 171.312 174.600 -0.014 0.000 1.138 196 S CA -1.528 56.662 58.200 -0.016 0.000 0.844 196 S CB 1.313 64.512 63.200 -0.003 0.000 1.127 196 S HN 0.499 nan 8.310 nan 0.000 0.474 197 P HA 0.333 nan 4.420 nan 0.000 0.264 197 P C 0.904 178.197 177.300 -0.012 0.000 1.183 197 P CA 1.567 64.659 63.100 -0.012 0.000 0.763 197 P CB 0.075 31.769 31.700 -0.009 0.000 0.807 198 G N 1.613 110.404 108.800 -0.017 0.000 2.136 198 G HA2 -0.100 3.844 3.960 -0.027 0.000 0.242 198 G HA3 -0.100 3.844 3.960 -0.027 0.000 0.242 198 G C 0.514 175.404 174.900 -0.016 0.000 0.989 198 G CA -0.174 44.916 45.100 -0.017 0.000 0.682 198 G HN 0.892 nan 8.290 nan 0.000 0.522 199 G N -1.329 107.461 108.800 -0.017 0.000 2.990 199 G HA2 0.694 4.637 3.960 -0.027 0.000 0.208 199 G HA3 0.694 4.637 3.960 -0.027 0.000 0.208 199 G C 0.855 175.745 174.900 -0.017 0.000 1.334 199 G CA 0.874 45.968 45.100 -0.011 0.000 1.024 199 G HN 1.080 nan 8.290 nan 0.000 0.574 200 T N -2.807 111.751 114.554 0.007 0.000 3.214 200 T HA 0.306 4.639 4.350 -0.027 0.000 0.264 200 T C 1.856 176.582 174.700 0.043 0.000 1.012 200 T CA 0.786 62.894 62.100 0.014 0.000 0.901 200 T CB 0.701 69.598 68.868 0.050 0.000 1.070 200 T HN 0.635 nan 8.240 nan 0.000 0.561 201 G N 1.603 110.401 108.800 -0.003 0.000 2.462 201 G HA2 0.014 3.958 3.960 -0.027 0.000 0.220 201 G HA3 0.014 3.958 3.960 -0.027 0.000 0.220 201 G C 1.477 176.364 174.900 -0.020 0.000 1.121 201 G CA 0.487 45.566 45.100 -0.035 0.000 0.758 201 G HN 0.723 nan 8.290 nan 0.000 0.559 202 A N -0.435 122.377 122.820 -0.015 0.000 2.251 202 A HA 0.737 5.041 4.320 -0.027 0.000 0.209 202 A C 1.227 178.807 177.584 -0.008 0.000 1.187 202 A CA 0.875 52.902 52.037 -0.015 0.000 0.823 202 A CB -0.068 18.917 19.000 -0.025 0.000 0.846 202 A HN 0.692 nan 8.150 nan 0.000 0.486 203 A N -0.229 122.601 122.820 0.017 0.000 2.325 203 A HA 0.620 4.923 4.320 -0.027 0.000 0.333 203 A C 0.007 177.637 177.584 0.078 0.000 1.155 203 A CA -0.634 51.421 52.037 0.030 0.000 0.814 203 A CB 0.549 19.562 19.000 0.022 0.000 1.206 203 A HN 0.193 nan 8.150 nan 0.000 0.482 204 K N 1.713 122.108 120.400 -0.010 0.000 2.150 204 K HA 0.314 4.618 4.320 -0.027 0.000 0.261 204 K C -1.398 175.216 176.600 0.023 0.000 1.127 204 K CA 0.091 56.278 56.287 -0.166 0.000 0.989 204 K CB -0.192 31.989 32.500 -0.532 0.000 1.475 204 K HN 0.510 nan 8.250 nan 0.000 0.391 205 F N 1.827 121.857 119.950 0.135 0.000 2.493 205 F HA 0.411 4.923 4.527 -0.025 0.000 0.329 205 F C 0.985 177.049 175.800 0.442 0.000 1.126 205 F CA -1.127 57.029 58.000 0.260 0.000 0.937 205 F CB 1.412 40.499 39.000 0.144 0.000 1.146 205 F HN 0.407 nan 8.300 nan 0.000 0.442 206 G N 3.606 112.466 108.800 0.101 0.000 2.503 206 G HA2 -0.275 3.668 3.960 -0.027 0.000 0.221 206 G HA3 -0.275 3.668 3.960 -0.027 0.000 0.221 206 G C 1.556 176.207 174.900 -0.415 0.000 1.131 206 G CA 0.892 45.954 45.100 -0.064 0.000 0.756 206 G HN 1.038 nan 8.290 nan 0.000 0.572 207 G N 1.001 108.982 108.800 -1.365 0.000 2.442 207 G HA2 -0.289 3.655 3.960 -0.027 0.000 0.219 207 G HA3 -0.289 3.655 3.960 -0.027 0.000 0.219 207 G C 1.748 176.401 174.900 -0.411 0.000 1.141 207 G CA 1.165 45.698 45.100 -0.946 0.000 0.763 207 G HN 0.428 nan 8.290 nan 0.000 0.554 208 N N 0.073 118.563 118.700 -0.350 0.000 2.104 208 N HA -0.109 4.615 4.740 -0.027 0.000 0.190 208 N C 1.844 177.211 175.510 -0.239 0.000 1.024 208 N CA 1.137 54.078 53.050 -0.181 0.000 0.853 208 N CB -0.472 37.928 38.487 -0.145 0.000 1.008 208 N HN 0.492 nan 8.380 nan 0.000 0.424 209 Y N 0.937 121.205 120.300 -0.054 0.000 2.263 209 Y HA 0.072 4.604 4.550 -0.030 0.000 0.292 209 Y C 2.405 178.297 175.900 -0.013 0.000 1.130 209 Y CA 0.897 59.002 58.100 0.008 0.000 1.179 209 Y CB -0.501 37.977 38.460 0.031 0.000 0.998 209 Y HN 0.024 nan 8.280 nan 0.000 0.532 210 A N 0.179 123.040 122.820 0.067 0.000 1.933 210 A HA -0.155 4.149 4.320 -0.027 0.000 0.218 210 A C 2.374 179.962 177.584 0.007 0.000 1.175 210 A CA 1.767 53.817 52.037 0.023 0.000 0.628 210 A CB -1.152 17.836 19.000 -0.020 0.000 0.814 210 A HN 0.394 nan 8.150 nan 0.000 0.444 211 A N 0.047 122.854 122.820 -0.021 0.000 2.067 211 A HA 0.008 4.312 4.320 -0.027 0.000 0.219 211 A C 2.286 179.856 177.584 -0.023 0.000 1.158 211 A CA 1.905 53.926 52.037 -0.025 0.000 0.661 211 A CB -0.638 18.339 19.000 -0.039 0.000 0.801 211 A HN 0.997 nan 8.150 nan 0.000 0.452 212 S N -0.692 115.019 115.700 0.019 0.000 2.575 212 S HA 0.165 4.619 4.470 -0.027 0.000 0.215 212 S C 1.609 176.288 174.600 0.131 0.000 0.966 212 S CA 0.340 58.642 58.200 0.170 0.000 0.911 212 S CB -0.545 62.836 63.200 0.302 0.000 0.780 212 S HN 0.441 nan 8.310 nan 0.000 0.514 213 L N 0.781 122.037 121.223 0.055 0.000 2.042 213 L HA -0.091 4.233 4.340 -0.027 0.000 0.210 213 L C 2.543 179.395 176.870 -0.030 0.000 1.076 213 L CA 1.435 56.296 54.840 0.035 0.000 0.749 213 L CB -0.723 41.351 42.059 0.025 0.000 0.893 213 L HN 0.347 nan 8.230 nan 0.000 0.432 214 L N -0.498 120.647 121.223 -0.130 0.000 2.093 214 L HA -0.176 4.147 4.340 -0.027 0.000 0.208 214 L C 2.874 179.608 176.870 -0.227 0.000 1.085 214 L CA 1.042 55.764 54.840 -0.197 0.000 0.755 214 L CB -0.635 41.241 42.059 -0.305 0.000 0.904 214 L HN 0.259 nan 8.230 nan 0.000 0.435 215 A N -0.398 122.221 122.820 -0.335 0.000 1.933 215 A HA -0.275 4.029 4.320 -0.027 0.000 0.218 215 A C 2.178 179.762 177.584 -0.002 0.000 1.175 215 A CA 1.853 53.842 52.037 -0.079 0.000 0.628 215 A CB -0.430 18.611 19.000 0.070 0.000 0.814 215 A HN 0.410 nan 8.150 nan 0.000 0.444 216 Q N 0.005 119.803 119.800 -0.003 0.000 2.083 216 Q HA 0.066 4.390 4.340 -0.027 0.000 0.198 216 Q C 1.999 177.995 176.000 -0.008 0.000 0.969 216 Q CA 2.075 57.882 55.803 0.007 0.000 0.838 216 Q CB -0.692 28.082 28.738 0.060 0.000 0.900 216 Q HN 0.500 nan 8.270 nan 0.000 0.436 217 A N 0.458 123.271 122.820 -0.012 0.000 1.908 217 A HA -0.273 4.031 4.320 -0.027 0.000 0.218 217 A C 2.100 179.655 177.584 -0.048 0.000 1.181 217 A CA 1.819 53.841 52.037 -0.024 0.000 0.627 217 A CB -0.808 18.181 19.000 -0.018 0.000 0.818 217 A HN 0.627 nan 8.150 nan 0.000 0.445 218 Q N -0.722 119.059 119.800 -0.033 0.000 2.119 218 Q HA -0.073 4.250 4.340 -0.027 0.000 0.201 218 Q C 2.166 178.010 176.000 -0.260 0.000 0.972 218 Q CA 1.322 57.070 55.803 -0.092 0.000 0.847 218 Q CB -0.332 28.436 28.738 0.051 0.000 0.903 218 Q HN 0.618 nan 8.270 nan 0.000 0.433 219 A N 0.869 123.603 122.820 -0.144 0.000 1.883 219 A HA -0.157 4.147 4.320 -0.027 0.000 0.217 219 A C 2.294 179.784 177.584 -0.156 0.000 1.186 219 A CA 1.777 53.737 52.037 -0.129 0.000 0.624 219 A CB -1.064 17.971 19.000 0.058 0.000 0.822 219 A HN 0.552 nan 8.150 nan 0.000 0.444 220 A N -0.104 122.651 122.820 -0.108 0.000 1.933 220 A HA -0.170 4.134 4.320 -0.027 0.000 0.218 220 A C 1.848 179.354 177.584 -0.130 0.000 1.175 220 A CA 1.641 53.620 52.037 -0.098 0.000 0.628 220 A CB -0.561 18.398 19.000 -0.069 0.000 0.814 220 A HN 0.660 nan 8.150 nan 0.000 0.444 221 E N -0.800 119.305 120.200 -0.159 0.000 2.268 221 E HA -0.073 4.261 4.350 -0.027 0.000 0.195 221 E C 1.178 177.638 176.600 -0.232 0.000 0.995 221 E CA 0.703 57.003 56.400 -0.166 0.000 0.836 221 E CB -0.114 29.498 29.700 -0.146 0.000 0.763 221 E HN 0.428 nan 8.360 nan 0.000 0.491 222 M N -0.597 118.793 119.600 -0.349 0.000 2.563 222 M HA 0.154 4.617 4.480 -0.027 0.000 0.231 222 M C 1.053 177.219 176.300 -0.223 0.000 1.136 222 M CA 0.447 55.487 55.300 -0.433 0.000 1.026 222 M CB 0.107 32.137 32.600 -0.951 0.000 1.597 222 M HN 0.239 nan 8.290 nan 0.000 0.495 223 G N 0.593 109.301 108.800 -0.153 0.000 2.137 223 G HA2 -0.206 3.738 3.960 -0.027 0.000 0.237 223 G HA3 -0.206 3.738 3.960 -0.027 0.000 0.237 223 G C 0.000 174.874 174.900 -0.044 0.000 1.002 223 G CA 0.003 45.052 45.100 -0.085 0.000 0.702 223 G HN 0.490 nan 8.290 nan 0.000 0.515 224 C N -0.176 119.099 119.300 -0.041 0.000 2.562 224 C HA 0.647 5.091 4.460 -0.027 0.000 0.332 224 C C 1.401 176.371 174.990 -0.033 0.000 1.201 224 C CA -0.403 58.618 59.018 0.005 0.000 1.803 224 C CB 1.709 29.505 27.740 0.093 0.000 2.328 224 C HN 0.416 nan 8.230 nan 0.000 0.500 225 D N -0.035 120.335 120.400 -0.050 0.000 2.137 225 D HA 0.004 4.627 4.640 -0.027 0.000 0.202 225 D C 0.447 176.680 176.300 -0.111 0.000 0.970 225 D CA 1.363 55.299 54.000 -0.107 0.000 0.837 225 D CB 0.237 40.937 40.800 -0.167 0.000 0.981 225 D HN 0.561 nan 8.370 nan 0.000 0.475 226 Q N 0.043 119.796 119.800 -0.079 0.000 2.456 226 Q HA 0.410 4.733 4.340 -0.027 0.000 0.283 226 Q C -0.846 175.145 176.000 -0.015 0.000 1.084 226 Q CA -0.738 55.032 55.803 -0.055 0.000 0.801 226 Q CB 3.020 31.708 28.738 -0.083 0.000 1.434 226 Q HN -0.073 nan 8.270 nan 0.000 0.419 227 V N 1.081 120.956 119.914 -0.064 0.000 2.567 227 V HA 0.505 4.609 4.120 -0.027 0.000 0.289 227 V C -0.775 175.121 176.094 -0.330 0.000 1.049 227 V CA -0.378 61.814 62.300 -0.180 0.000 0.969 227 V CB 1.577 33.179 31.823 -0.368 0.000 0.995 227 V HN 0.533 nan 8.190 nan 0.000 0.471 228 V N 6.449 126.176 119.914 -0.312 0.000 2.555 228 V HA 0.482 4.586 4.120 -0.027 0.000 0.302 228 V C -0.814 175.118 176.094 -0.270 0.000 1.038 228 V CA -0.675 61.502 62.300 -0.204 0.000 0.887 228 V CB 1.887 33.741 31.823 0.051 0.000 0.991 228 V HN 0.988 nan 8.190 nan 0.000 0.434 229 W N 4.910 126.279 121.300 0.115 0.000 2.376 229 W HA 0.709 5.356 4.660 -0.022 0.000 0.322 229 W C -0.318 176.255 176.519 0.090 0.000 1.160 229 W CA -0.484 56.919 57.345 0.096 0.000 1.218 229 W CB 0.822 30.331 29.460 0.081 0.000 1.205 229 W HN 0.282 nan 8.180 nan 0.000 0.559 230 L N 3.419 124.839 121.223 0.329 0.000 2.342 230 L HA 0.298 4.622 4.340 -0.027 0.000 0.271 230 L C 0.412 177.396 176.870 0.190 0.000 1.008 230 L CA -1.322 53.641 54.840 0.204 0.000 0.818 230 L CB 1.175 43.297 42.059 0.106 0.000 1.296 230 L HN 0.475 nan 8.230 nan 0.000 0.427 231 D N 1.637 122.137 120.400 0.167 0.000 2.506 231 D HA -0.076 4.548 4.640 -0.027 0.000 0.234 231 D C 0.708 177.067 176.300 0.098 0.000 1.143 231 D CA 0.111 54.195 54.000 0.140 0.000 0.871 231 D CB 1.751 42.667 40.800 0.193 0.000 1.190 231 D HN 0.652 nan 8.370 nan 0.000 0.459 232 A N 3.470 126.332 122.820 0.070 0.000 2.168 232 A HA -0.050 4.254 4.320 -0.027 0.000 0.215 232 A C 2.025 179.628 177.584 0.032 0.000 1.152 232 A CA 0.347 52.411 52.037 0.045 0.000 0.716 232 A CB -0.231 18.786 19.000 0.028 0.000 0.794 232 A HN 0.635 nan 8.150 nan 0.000 0.465 233 I N -0.318 120.281 120.570 0.047 0.000 2.368 233 I HA -0.057 4.097 4.170 -0.027 0.000 0.238 233 I C 1.920 178.059 176.117 0.037 0.000 1.076 233 I CA 1.216 62.541 61.300 0.041 0.000 1.397 233 I CB -1.502 36.530 38.000 0.053 0.000 1.141 233 I HN 0.390 nan 8.210 nan 0.000 0.430 234 E N 0.554 120.792 120.200 0.063 0.000 2.472 234 E HA 0.083 4.416 4.350 -0.027 0.000 0.196 234 E C -0.127 176.452 176.600 -0.035 0.000 1.033 234 E CA -0.216 56.197 56.400 0.021 0.000 0.886 234 E CB 0.376 30.107 29.700 0.051 0.000 0.944 234 E HN 0.206 nan 8.360 nan 0.000 0.492 235 R N 0.421 120.912 120.500 -0.015 0.000 3.525 235 R HA -0.235 4.089 4.340 -0.027 0.000 0.276 235 R C 0.899 177.149 176.300 -0.082 0.000 1.116 235 R CA 0.818 56.894 56.100 -0.041 0.000 0.745 235 R CB -1.855 28.394 30.300 -0.085 0.000 1.185 235 R HN 0.293 nan 8.270 nan 0.000 0.454 236 R N -0.631 119.783 120.500 -0.144 0.000 2.551 236 R HA 0.106 4.429 4.340 -0.027 0.000 0.202 236 R C -0.185 175.905 176.300 -0.349 0.000 0.861 236 R CA 0.167 56.081 56.100 -0.310 0.000 1.018 236 R CB 0.654 30.635 30.300 -0.532 0.000 1.435 236 R HN 0.116 nan 8.270 nan 0.000 0.659 237 Y N 1.460 121.771 120.300 0.018 0.000 2.316 237 Y HA 0.230 4.767 4.550 -0.023 0.000 0.331 237 Y C 0.300 176.230 175.900 0.050 0.000 1.083 237 Y CA -0.704 57.405 58.100 0.014 0.000 1.206 237 Y CB 1.488 39.944 38.460 -0.006 0.000 1.195 237 Y HN -0.277 nan 8.280 nan 0.000 0.497 238 V N 4.634 124.667 119.914 0.200 0.000 2.572 238 V HA -0.004 4.100 4.120 -0.027 0.000 0.291 238 V C 0.349 176.547 176.094 0.174 0.000 1.039 238 V CA 0.289 62.708 62.300 0.198 0.000 1.055 238 V CB 0.839 32.778 31.823 0.193 0.000 0.969 238 V HN 0.940 nan 8.190 nan 0.000 0.482 239 E N 2.842 123.161 120.200 0.198 0.000 2.357 239 E HA 0.303 4.637 4.350 -0.027 0.000 0.190 239 E C -0.171 176.526 176.600 0.161 0.000 1.022 239 E CA -0.202 56.295 56.400 0.162 0.000 1.068 239 E CB 0.686 30.492 29.700 0.176 0.000 1.465 239 E HN 0.794 nan 8.360 nan 0.000 0.503 240 E N 0.150 120.507 120.200 0.262 0.000 2.446 240 E HA 0.410 4.743 4.350 -0.027 0.000 0.276 240 E C -1.182 175.605 176.600 0.312 0.000 0.969 240 E CA -0.607 55.951 56.400 0.263 0.000 0.800 240 E CB 2.498 32.363 29.700 0.275 0.000 1.341 240 E HN -0.012 nan 8.360 nan 0.000 0.460 241 M N 1.927 121.677 119.600 0.249 0.000 2.044 241 M HA 0.361 4.825 4.480 -0.027 0.000 0.333 241 M C 0.350 176.821 176.300 0.286 0.000 1.004 241 M CA 0.317 55.732 55.300 0.192 0.000 0.954 241 M CB 0.230 32.927 32.600 0.162 0.000 1.468 241 M HN 0.818 nan 8.290 nan 0.000 0.414 242 G N 3.705 112.680 108.800 0.291 0.000 2.622 242 G HA2 -0.312 3.632 3.960 -0.027 0.000 0.307 242 G HA3 -0.312 3.632 3.960 -0.027 0.000 0.307 242 G C 0.346 175.549 174.900 0.504 0.000 1.226 242 G CA 0.075 45.447 45.100 0.453 0.000 0.997 242 G HN 1.114 nan 8.290 nan 0.000 0.551 243 G N -0.595 108.471 108.800 0.443 0.000 4.125 243 G HA2 0.582 4.526 3.960 -0.027 0.000 0.301 243 G HA3 0.582 4.526 3.960 -0.027 0.000 0.301 243 G C 0.027 175.108 174.900 0.301 0.000 1.273 243 G CA 0.266 45.602 45.100 0.392 0.000 1.095 243 G HN 0.545 nan 8.290 nan 0.000 0.582 244 M N 0.026 119.794 119.600 0.279 0.000 2.446 244 M HA 0.288 4.751 4.480 -0.027 0.000 0.294 244 M C -0.754 175.666 176.300 0.201 0.000 1.158 244 M CA -0.727 54.710 55.300 0.229 0.000 0.899 244 M CB 2.485 35.237 32.600 0.254 0.000 1.687 244 M HN 0.022 nan 8.290 nan 0.000 0.455 245 N N 1.122 119.928 118.700 0.176 0.000 2.424 245 N HA 0.626 5.349 4.740 -0.027 0.000 0.257 245 N C -1.366 174.199 175.510 0.092 0.000 1.250 245 N CA -0.256 52.864 53.050 0.117 0.000 0.946 245 N CB 0.827 39.378 38.487 0.106 0.000 1.175 245 N HN 0.422 nan 8.380 nan 0.000 0.477 246 L N 1.132 122.314 121.223 -0.068 0.000 2.354 246 L HA 0.574 4.898 4.340 -0.027 0.000 0.269 246 L C -1.207 175.376 176.870 -0.477 0.000 1.005 246 L CA -0.624 54.080 54.840 -0.227 0.000 0.819 246 L CB 1.112 43.004 42.059 -0.279 0.000 1.311 246 L HN 0.412 nan 8.230 nan 0.000 0.423 247 F N 1.179 120.653 119.950 -0.794 0.000 2.563 247 F HA 0.581 5.091 4.527 -0.027 0.000 0.316 247 F C -0.627 174.635 175.800 -0.896 0.000 1.076 247 F CA -0.459 57.075 58.000 -0.777 0.000 0.921 247 F CB 1.934 40.200 39.000 -1.224 0.000 1.209 247 F HN 0.062 nan 8.300 nan 0.000 0.462 248 F N 1.930 121.789 119.950 -0.151 0.000 2.507 248 F HA 0.633 5.142 4.527 -0.030 0.000 0.325 248 F C -0.534 175.332 175.800 0.110 0.000 1.116 248 F CA -1.182 56.763 58.000 -0.092 0.000 0.930 248 F CB 1.731 40.687 39.000 -0.073 0.000 1.146 248 F HN -0.031 nan 8.300 nan 0.000 0.447 249 V N 4.364 124.391 119.914 0.188 0.000 2.370 249 V HA 0.341 4.444 4.120 -0.027 0.000 0.279 249 V C -0.550 175.641 176.094 0.162 0.000 1.029 249 V CA -0.788 61.635 62.300 0.204 0.000 0.870 249 V CB 0.870 32.761 31.823 0.113 0.000 0.984 249 V HN 0.518 nan 8.190 nan 0.000 0.451 250 F N 3.581 123.570 119.950 0.066 0.000 2.411 250 F HA 0.718 5.229 4.527 -0.027 0.000 0.352 250 F C 1.049 176.882 175.800 0.056 0.000 1.123 250 F CA 0.566 58.605 58.000 0.065 0.000 1.044 250 F CB 1.657 40.690 39.000 0.053 0.000 1.135 250 F HN 0.838 nan 8.300 nan 0.000 0.461 251 G N 1.883 110.792 108.800 0.183 0.000 2.584 251 G HA2 0.038 3.982 3.960 -0.027 0.000 0.229 251 G HA3 0.038 3.982 3.960 -0.027 0.000 0.229 251 G C -0.566 174.398 174.900 0.107 0.000 1.320 251 G CA -0.197 44.987 45.100 0.140 0.000 0.891 251 G HN 0.954 nan 8.290 nan 0.000 0.573 252 S N -2.403 113.364 115.700 0.111 0.000 2.703 252 S HA 0.793 5.246 4.470 -0.027 0.000 0.273 252 S C 0.686 175.374 174.600 0.148 0.000 1.178 252 S CA 1.230 59.492 58.200 0.103 0.000 0.838 252 S CB 0.795 64.045 63.200 0.083 0.000 1.178 252 S HN 3.095 nan 8.310 nan 0.000 0.494 253 G N 0.563 109.460 108.800 0.161 0.000 2.697 253 G HA2 -0.041 3.903 3.960 -0.027 0.000 0.240 253 G HA3 -0.041 3.903 3.960 -0.027 0.000 0.240 253 G C 0.932 176.022 174.900 0.317 0.000 1.346 253 G CA 0.272 45.483 45.100 0.185 0.000 0.887 253 G HN 1.798 nan 8.290 nan 0.000 0.569 254 G N -0.690 108.236 108.800 0.209 0.000 2.509 254 G HA2 0.185 4.129 3.960 -0.027 0.000 0.218 254 G HA3 0.185 4.129 3.960 -0.027 0.000 0.218 254 G C 1.955 176.975 174.900 0.199 0.000 1.124 254 G CA 1.898 47.082 45.100 0.139 0.000 0.776 254 G HN 1.982 nan 8.290 nan 0.000 0.547 255 S N -0.198 115.626 115.700 0.208 0.000 2.593 255 S HA 0.587 5.041 4.470 -0.027 0.000 0.217 255 S C 1.310 176.056 174.600 0.242 0.000 0.966 255 S CA 0.365 58.675 58.200 0.184 0.000 0.914 255 S CB 0.124 63.396 63.200 0.120 0.000 0.776 255 S HN 0.537 nan 8.310 nan 0.000 0.523 256 A N 2.481 125.491 122.820 0.318 0.000 2.492 256 A HA 0.478 4.782 4.320 -0.027 0.000 0.236 256 A C 0.593 178.312 177.584 0.225 0.000 1.078 256 A CA -0.450 51.716 52.037 0.215 0.000 0.773 256 A CB 0.090 19.130 19.000 0.066 0.000 1.023 256 A HN 0.802 nan 8.150 nan 0.000 0.504 257 R N 0.111 120.708 120.500 0.161 0.000 2.750 257 R HA 0.743 5.067 4.340 -0.027 0.000 0.281 257 R C -2.009 174.379 176.300 0.147 0.000 0.972 257 R CA -0.827 55.357 56.100 0.141 0.000 0.912 257 R CB 0.931 31.273 30.300 0.070 0.000 1.187 257 R HN 0.352 nan 8.270 nan 0.000 0.464 258 L N 2.236 123.544 121.223 0.142 0.000 2.329 258 L HA 0.536 4.860 4.340 -0.027 0.000 0.279 258 L C -0.724 176.247 176.870 0.168 0.000 1.014 258 L CA -0.749 54.219 54.840 0.213 0.000 0.814 258 L CB 2.211 44.430 42.059 0.267 0.000 1.257 258 L HN 0.498 nan 8.230 nan 0.000 0.424 259 V N 1.470 121.510 119.914 0.210 0.000 2.604 259 V HA 0.757 4.861 4.120 -0.027 0.000 0.305 259 V C -0.259 175.875 176.094 0.067 0.000 1.043 259 V CA -0.474 61.870 62.300 0.074 0.000 0.888 259 V CB 2.089 33.907 31.823 -0.009 0.000 0.995 259 V HN 0.791 nan 8.190 nan 0.000 0.429 260 T N 5.641 120.123 114.554 -0.121 0.000 2.933 260 T HA 0.544 4.878 4.350 -0.027 0.000 0.305 260 T C -3.000 171.574 174.700 -0.209 0.000 1.092 260 T CA -1.756 60.153 62.100 -0.319 0.000 1.008 260 T CB 2.296 70.602 68.868 -0.936 0.000 1.102 260 T HN 0.385 nan 8.240 nan 0.000 0.469 261 P HA 0.058 nan 4.420 nan 0.000 0.264 261 P C -0.185 177.041 177.300 -0.124 0.000 1.179 261 P CA 0.014 63.048 63.100 -0.110 0.000 0.763 261 P CB 0.370 32.040 31.700 -0.050 0.000 0.806 262 E N 4.516 124.650 120.200 -0.112 0.000 2.371 262 E HA 0.047 4.380 4.350 -0.027 0.000 0.257 262 E C -0.507 176.046 176.600 -0.078 0.000 1.134 262 E CA -0.297 56.045 56.400 -0.096 0.000 0.919 262 E CB 0.338 29.979 29.700 -0.099 0.000 1.025 262 E HN 0.353 nan 8.360 nan 0.000 0.438 263 L N 3.311 124.497 121.223 -0.062 0.000 2.382 263 L HA 0.003 4.327 4.340 -0.027 0.000 0.259 263 L C 1.671 178.510 176.870 -0.051 0.000 1.291 263 L CA -0.022 54.789 54.840 -0.048 0.000 1.176 263 L CB -0.422 41.615 42.059 -0.037 0.000 1.373 263 L HN 0.611 nan 8.230 nan 0.000 0.426 264 S N 0.357 116.023 115.700 -0.056 0.000 2.383 264 S HA -0.109 4.345 4.470 -0.027 0.000 0.229 264 S C 1.501 176.074 174.600 -0.045 0.000 1.030 264 S CA 1.092 59.257 58.200 -0.058 0.000 1.002 264 S CB 0.039 63.203 63.200 -0.060 0.000 0.829 264 S HN 0.798 nan 8.310 nan 0.000 0.467 265 G N -0.063 108.714 108.800 -0.038 0.000 2.977 265 G HA2 -0.144 3.800 3.960 -0.027 0.000 0.211 265 G HA3 -0.144 3.800 3.960 -0.027 0.000 0.211 265 G C 0.947 175.829 174.900 -0.031 0.000 0.994 265 G CA 0.595 45.675 45.100 -0.033 0.000 0.795 265 G HN 1.132 nan 8.290 nan 0.000 0.518 266 S N -0.623 115.058 115.700 -0.031 0.000 2.520 266 S HA 0.548 5.002 4.470 -0.027 0.000 0.219 266 S C 0.737 175.314 174.600 -0.038 0.000 1.028 266 S CA 0.021 58.200 58.200 -0.034 0.000 0.921 266 S CB 0.558 63.738 63.200 -0.034 0.000 0.844 266 S HN 0.560 nan 8.310 nan 0.000 0.495 267 L N 3.051 124.256 121.223 -0.029 0.000 2.426 267 L HA 0.355 4.679 4.340 -0.027 0.000 0.271 267 L C -0.114 176.745 176.870 -0.017 0.000 1.169 267 L CA -0.419 54.408 54.840 -0.021 0.000 0.836 267 L CB 0.918 42.966 42.059 -0.019 0.000 1.112 267 L HN 0.323 nan 8.230 nan 0.000 0.465 268 L N 7.423 128.642 121.223 -0.005 0.000 2.278 268 L HA 0.389 4.713 4.340 -0.027 0.000 0.287 268 L C -2.156 174.721 176.870 0.013 0.000 1.072 268 L CA -1.664 53.179 54.840 0.005 0.000 0.819 268 L CB 0.890 42.963 42.059 0.023 0.000 1.176 268 L HN 0.515 nan 8.230 nan 0.000 0.435 269 P HA 0.095 nan 4.420 nan 0.000 0.264 269 P C 0.184 177.497 177.300 0.021 0.000 1.537 269 P CA -0.067 63.037 63.100 0.005 0.000 1.189 269 P CB 0.145 31.839 31.700 -0.010 0.000 1.687 270 G N 2.305 111.134 108.800 0.049 0.000 2.441 270 G HA2 0.062 4.006 3.960 -0.027 0.000 0.243 270 G HA3 0.062 4.006 3.960 -0.027 0.000 0.243 270 G C 1.021 175.962 174.900 0.068 0.000 1.281 270 G CA -0.451 44.693 45.100 0.074 0.000 0.854 270 G HN 0.368 nan 8.290 nan 0.000 0.560 271 I N 1.086 121.692 120.570 0.061 0.000 2.500 271 I HA -0.117 4.036 4.170 -0.027 0.000 0.252 271 I C 2.785 178.947 176.117 0.074 0.000 1.142 271 I CA 1.017 62.337 61.300 0.033 0.000 1.451 271 I CB -0.074 37.941 38.000 0.025 0.000 1.093 271 I HN 0.489 nan 8.210 nan 0.000 0.430 272 T N 0.470 115.099 114.554 0.124 0.000 2.777 272 T HA -0.186 4.148 4.350 -0.027 0.000 0.266 272 T C 1.987 176.779 174.700 0.153 0.000 1.040 272 T CA 1.160 63.333 62.100 0.122 0.000 1.141 272 T CB -0.268 68.668 68.868 0.113 0.000 0.868 272 T HN 0.322 nan 8.240 nan 0.000 0.444 273 R N 1.273 121.911 120.500 0.230 0.000 2.080 273 R HA -0.166 4.157 4.340 -0.027 0.000 0.236 273 R C 2.303 178.795 176.300 0.319 0.000 1.137 273 R CA 1.989 58.328 56.100 0.399 0.000 0.943 273 R CB -0.539 29.931 30.300 0.284 0.000 0.846 273 R HN 0.370 nan 8.270 nan 0.000 0.431 274 D N -0.406 120.090 120.400 0.160 0.000 2.123 274 D HA -0.131 4.493 4.640 -0.027 0.000 0.196 274 D C 1.561 177.912 176.300 0.085 0.000 0.992 274 D CA 1.705 55.767 54.000 0.103 0.000 0.833 274 D CB 0.106 40.921 40.800 0.024 0.000 0.954 274 D HN 0.266 nan 8.370 nan 0.000 0.455 275 S N 0.359 116.053 115.700 -0.010 0.000 2.356 275 S HA -0.089 4.365 4.470 -0.027 0.000 0.223 275 S C 2.224 176.906 174.600 0.137 0.000 1.032 275 S CA 0.503 58.634 58.200 -0.114 0.000 1.005 275 S CB -0.238 62.784 63.200 -0.296 0.000 0.867 275 S HN 0.315 nan 8.310 nan 0.000 0.449 276 L N 0.985 122.272 121.223 0.107 0.000 2.131 276 L HA -0.067 4.257 4.340 -0.027 0.000 0.210 276 L C 2.221 179.171 176.870 0.134 0.000 1.092 276 L CA 0.844 55.716 54.840 0.053 0.000 0.759 276 L CB -0.519 41.413 42.059 -0.211 0.000 0.903 276 L HN 0.284 nan 8.230 nan 0.000 0.435 277 L N -0.665 120.707 121.223 0.250 0.000 2.046 277 L HA -0.243 4.081 4.340 -0.027 0.000 0.208 277 L C 2.688 179.697 176.870 0.231 0.000 1.077 277 L CA 1.095 56.112 54.840 0.294 0.000 0.747 277 L CB -0.316 41.915 42.059 0.287 0.000 0.896 277 L HN 0.296 nan 8.230 nan 0.000 0.432 278 Q N 0.368 120.304 119.800 0.227 0.000 2.046 278 Q HA -0.163 4.161 4.340 -0.027 0.000 0.200 278 Q C 2.151 178.301 176.000 0.249 0.000 0.975 278 Q CA 1.667 57.596 55.803 0.209 0.000 0.836 278 Q CB -0.268 28.599 28.738 0.214 0.000 0.896 278 Q HN 0.432 nan 8.270 nan 0.000 0.428 279 L N -0.174 121.240 121.223 0.319 0.000 2.083 279 L HA -0.139 4.185 4.340 -0.027 0.000 0.209 279 L C 2.401 179.416 176.870 0.241 0.000 1.083 279 L CA 0.984 55.998 54.840 0.291 0.000 0.752 279 L CB -0.783 41.455 42.059 0.299 0.000 0.899 279 L HN 0.337 nan 8.230 nan 0.000 0.433 280 A N -0.324 122.657 122.820 0.268 0.000 1.908 280 A HA -0.216 4.087 4.320 -0.027 0.000 0.218 280 A C 2.359 180.127 177.584 0.308 0.000 1.181 280 A CA 2.442 54.715 52.037 0.393 0.000 0.627 280 A CB -0.914 18.293 19.000 0.344 0.000 0.818 280 A HN 0.380 nan 8.150 nan 0.000 0.445 281 T N 0.152 114.836 114.554 0.217 0.000 2.777 281 T HA -0.111 4.223 4.350 -0.027 0.000 0.266 281 T C 1.476 176.226 174.700 0.082 0.000 1.040 281 T CA 1.464 63.650 62.100 0.143 0.000 1.141 281 T CB -0.421 68.525 68.868 0.130 0.000 0.868 281 T HN 0.461 nan 8.240 nan 0.000 0.444 282 D N 1.497 121.960 120.400 0.105 0.000 2.149 282 D HA -0.023 4.601 4.640 -0.027 0.000 0.198 282 D C 2.211 178.491 176.300 -0.032 0.000 0.990 282 D CA 1.139 55.173 54.000 0.058 0.000 0.839 282 D CB -0.362 40.502 40.800 0.106 0.000 0.948 282 D HN 0.429 nan 8.370 nan 0.000 0.460 283 A N -0.520 122.261 122.820 -0.064 0.000 2.066 283 A HA 0.316 4.620 4.320 -0.027 0.000 0.218 283 A C 1.887 179.218 177.584 -0.422 0.000 1.157 283 A CA 1.641 53.524 52.037 -0.257 0.000 0.670 283 A CB -0.061 18.750 19.000 -0.315 0.000 0.804 283 A HN 0.315 nan 8.150 nan 0.000 0.453 284 G N -2.755 105.874 108.800 -0.285 0.000 2.192 284 G HA2 -0.153 3.791 3.960 -0.027 0.000 0.193 284 G HA3 -0.153 3.791 3.960 -0.027 0.000 0.193 284 G C -0.071 174.727 174.900 -0.171 0.000 0.999 284 G CA -0.130 44.831 45.100 -0.231 0.000 0.659 284 G HN 0.259 nan 8.290 nan 0.000 0.503 285 F N 1.808 121.792 119.950 0.058 0.000 2.418 285 F HA 0.677 5.186 4.527 -0.029 0.000 0.341 285 F C 1.002 176.844 175.800 0.070 0.000 1.120 285 F CA -0.410 57.633 58.000 0.071 0.000 1.232 285 F CB 1.020 40.076 39.000 0.094 0.000 1.175 285 F HN 0.297 nan 8.300 nan 0.000 0.569 286 A N 2.461 125.444 122.820 0.271 0.000 2.363 286 A HA 0.649 4.953 4.320 -0.027 0.000 0.270 286 A C -0.454 177.226 177.584 0.160 0.000 1.121 286 A CA -0.478 51.654 52.037 0.158 0.000 0.800 286 A CB 0.272 19.333 19.000 0.100 0.000 1.052 286 A HN 0.787 nan 8.150 nan 0.000 0.493 287 V N -0.053 119.938 119.914 0.127 0.000 2.960 287 V HA 0.924 5.028 4.120 -0.027 0.000 0.315 287 V C -0.545 175.583 176.094 0.056 0.000 1.087 287 V CA -0.681 61.693 62.300 0.125 0.000 0.982 287 V CB 1.667 33.593 31.823 0.172 0.000 1.039 287 V HN 1.036 nan 8.190 nan 0.000 0.437 288 E N 0.731 120.950 120.200 0.031 0.000 2.321 288 E HA 0.404 4.737 4.350 -0.027 0.000 0.281 288 E C -1.408 175.164 176.600 -0.047 0.000 0.910 288 E CA -0.499 55.885 56.400 -0.027 0.000 0.770 288 E CB 2.340 31.988 29.700 -0.086 0.000 1.225 288 E HN 0.886 nan 8.360 nan 0.000 0.417 289 E N 4.900 125.068 120.200 -0.054 0.000 2.070 289 E HA 0.319 4.653 4.350 -0.027 0.000 0.261 289 E C -0.362 176.181 176.600 -0.095 0.000 0.926 289 E CA -0.403 55.949 56.400 -0.079 0.000 0.760 289 E CB 1.032 30.696 29.700 -0.060 0.000 1.133 289 E HN 0.440 nan 8.360 nan 0.000 0.420 290 R N 0.921 121.351 120.500 -0.118 0.000 2.846 290 R HA 0.499 4.823 4.340 -0.027 0.000 0.263 290 R C -0.823 175.387 176.300 -0.150 0.000 1.080 290 R CA -1.105 54.916 56.100 -0.131 0.000 0.961 290 R CB 1.307 31.530 30.300 -0.128 0.000 1.231 290 R HN -0.030 nan 8.270 nan 0.000 0.465 291 K N 0.663 120.954 120.400 -0.182 0.000 2.218 291 K HA 0.414 4.717 4.320 -0.027 0.000 0.276 291 K C -0.645 175.916 176.600 -0.065 0.000 1.022 291 K CA -0.411 55.752 56.287 -0.206 0.000 0.946 291 K CB 1.143 33.307 32.500 -0.559 0.000 1.000 291 K HN 0.499 nan 8.250 nan 0.000 0.468 292 I N 2.519 123.107 120.570 0.029 0.000 2.548 292 I HA 0.141 4.295 4.170 -0.027 0.000 0.287 292 I C -1.411 174.746 176.117 0.066 0.000 1.103 292 I CA -0.698 60.576 61.300 -0.043 0.000 1.049 292 I CB 1.461 39.225 38.000 -0.393 0.000 1.232 292 I HN 0.712 nan 8.210 nan 0.000 0.429 293 D N 6.012 126.447 120.400 0.058 0.000 2.387 293 D HA 0.227 4.851 4.640 -0.027 0.000 0.255 293 D C 1.014 177.322 176.300 0.013 0.000 1.081 293 D CA -0.611 53.357 54.000 -0.053 0.000 0.994 293 D CB 1.612 42.245 40.800 -0.278 0.000 1.127 293 D HN 0.255 nan 8.370 nan 0.000 0.513 294 V N 0.341 120.253 119.914 -0.003 0.000 2.324 294 V HA -0.275 3.828 4.120 -0.027 0.000 0.250 294 V C 2.017 178.082 176.094 -0.048 0.000 1.060 294 V CA 2.384 64.687 62.300 0.005 0.000 1.042 294 V CB -0.812 30.873 31.823 -0.229 0.000 0.650 294 V HN 0.720 nan 8.190 nan 0.000 0.450 295 D N 0.120 120.471 120.400 -0.082 0.000 2.092 295 D HA -0.250 4.374 4.640 -0.027 0.000 0.193 295 D C 2.265 178.531 176.300 -0.056 0.000 0.994 295 D CA 1.992 55.945 54.000 -0.078 0.000 0.828 295 D CB -0.143 40.618 40.800 -0.066 0.000 0.963 295 D HN 0.653 nan 8.370 nan 0.000 0.450 296 E N -1.159 119.032 120.200 -0.015 0.000 2.110 296 E HA -0.182 4.152 4.350 -0.027 0.000 0.193 296 E C 2.092 178.718 176.600 0.043 0.000 0.988 296 E CA 0.805 57.211 56.400 0.009 0.000 0.804 296 E CB -0.381 29.332 29.700 0.021 0.000 0.745 296 E HN 0.361 nan 8.360 nan 0.000 0.458 297 W N 2.107 123.308 121.300 -0.166 0.000 2.332 297 W HA -0.229 4.416 4.660 -0.024 0.000 0.321 297 W C 2.253 178.582 176.519 -0.317 0.000 1.219 297 W CA 2.052 59.316 57.345 -0.135 0.000 1.277 297 W CB -1.033 28.442 29.460 0.024 0.000 1.161 297 W HN 0.219 nan 8.180 nan 0.000 0.476 298 Q N 0.387 119.915 119.800 -0.454 0.000 2.084 298 Q HA -0.273 4.050 4.340 -0.027 0.000 0.202 298 Q C 2.285 177.914 176.000 -0.620 0.000 0.978 298 Q CA 2.371 57.420 55.803 -1.257 0.000 0.844 298 Q CB -0.297 27.867 28.738 -0.956 0.000 0.898 298 Q HN 0.070 nan 8.270 nan 0.000 0.426 299 K N 0.727 120.949 120.400 -0.296 0.000 2.009 299 K HA -0.157 4.146 4.320 -0.027 0.000 0.210 299 K C 1.786 178.318 176.600 -0.113 0.000 1.049 299 K CA 1.923 58.113 56.287 -0.163 0.000 0.929 299 K CB -0.005 32.443 32.500 -0.087 0.000 0.714 299 K HN 0.089 nan 8.250 nan 0.000 0.440 300 K N -0.315 120.042 120.400 -0.072 0.000 2.217 300 K HA 0.013 4.317 4.320 -0.027 0.000 0.202 300 K C 2.102 178.670 176.600 -0.052 0.000 1.051 300 K CA 0.891 57.151 56.287 -0.045 0.000 0.952 300 K CB -0.086 32.390 32.500 -0.039 0.000 0.736 300 K HN 0.253 nan 8.250 nan 0.000 0.453 301 A N 1.370 124.167 122.820 -0.038 0.000 1.855 301 A HA -0.074 4.229 4.320 -0.027 0.000 0.215 301 A C 2.439 180.029 177.584 0.010 0.000 1.191 301 A CA 1.852 53.920 52.037 0.052 0.000 0.613 301 A CB -1.197 17.918 19.000 0.192 0.000 0.829 301 A HN 0.391 nan 8.150 nan 0.000 0.442 302 G N -0.608 108.140 108.800 -0.087 0.000 2.422 302 G HA2 0.024 3.968 3.960 -0.027 0.000 0.218 302 G HA3 0.024 3.968 3.960 -0.027 0.000 0.218 302 G C 1.659 176.549 174.900 -0.017 0.000 1.146 302 G CA 1.372 46.444 45.100 -0.045 0.000 0.769 302 G HN 0.809 nan 8.290 nan 0.000 0.547 303 A N -0.372 122.431 122.820 -0.027 0.000 2.015 303 A HA 0.394 4.698 4.320 -0.027 0.000 0.219 303 A C 2.213 179.803 177.584 0.011 0.000 1.163 303 A CA 1.751 53.785 52.037 -0.006 0.000 0.646 303 A CB -0.459 18.538 19.000 -0.006 0.000 0.806 303 A HN 1.647 nan 8.150 nan 0.000 0.448 304 G N -1.273 107.534 108.800 0.012 0.000 2.179 304 G HA2 -0.259 3.684 3.960 -0.027 0.000 0.220 304 G HA3 -0.259 3.684 3.960 -0.027 0.000 0.220 304 G C 0.713 175.623 174.900 0.017 0.000 0.990 304 G CA 0.872 45.986 45.100 0.024 0.000 0.646 304 G HN 0.561 nan 8.290 nan 0.000 0.517 305 E N -0.279 119.921 120.200 0.000 0.000 2.072 305 E HA 0.127 4.461 4.350 -0.027 0.000 0.190 305 E C 1.061 177.592 176.600 -0.114 0.000 0.982 305 E CA 0.279 56.683 56.400 0.007 0.000 0.803 305 E CB -0.026 29.708 29.700 0.057 0.000 0.755 305 E HN 0.586 nan 8.360 nan 0.000 0.453 306 I N 2.223 122.656 120.570 -0.229 0.000 2.294 306 I HA -0.001 4.152 4.170 -0.027 0.000 0.295 306 I C 1.180 177.258 176.117 -0.064 0.000 1.098 306 I CA -0.123 60.975 61.300 -0.336 0.000 1.277 306 I CB 1.303 39.117 38.000 -0.310 0.000 1.434 306 I HN 0.187 nan 8.210 nan 0.000 0.498 307 T N 1.728 116.266 114.554 -0.028 0.000 3.035 307 T HA 0.179 4.512 4.350 -0.027 0.000 0.259 307 T C 0.494 175.236 174.700 0.071 0.000 1.078 307 T CA 0.283 62.407 62.100 0.040 0.000 1.132 307 T CB 0.101 68.998 68.868 0.048 0.000 0.900 307 T HN 0.589 nan 8.240 nan 0.000 0.480 308 E N -0.226 120.017 120.200 0.071 0.000 2.412 308 E HA 0.677 5.011 4.350 -0.027 0.000 0.279 308 E C -1.964 174.678 176.600 0.071 0.000 0.984 308 E CA -1.165 55.298 56.400 0.104 0.000 0.788 308 E CB 2.766 32.543 29.700 0.128 0.000 1.277 308 E HN -0.019 nan 8.360 nan 0.000 0.455 309 V N 1.698 121.651 119.914 0.064 0.000 2.808 309 V HA 0.656 4.760 4.120 -0.027 0.000 0.308 309 V C -1.282 174.824 176.094 0.019 0.000 1.099 309 V CA -0.865 61.345 62.300 -0.150 0.000 0.920 309 V CB 1.255 32.972 31.823 -0.177 0.000 1.014 309 V HN 0.709 nan 8.190 nan 0.000 0.425 310 F N 1.989 121.865 119.950 -0.122 0.000 2.645 310 F HA 1.000 5.511 4.527 -0.028 0.000 0.310 310 F C -0.341 175.472 175.800 0.022 0.000 1.102 310 F CA -1.038 56.948 58.000 -0.024 0.000 0.952 310 F CB 1.517 40.514 39.000 -0.005 0.000 1.326 310 F HN 0.652 nan 8.300 nan 0.000 0.456 311 A N 0.871 123.902 122.820 0.353 0.000 2.311 311 A HA 0.890 5.193 4.320 -0.027 0.000 0.334 311 A C -0.734 177.100 177.584 0.417 0.000 1.139 311 A CA -0.256 51.958 52.037 0.295 0.000 0.830 311 A CB 0.960 20.116 19.000 0.259 0.000 1.234 311 A HN 1.732 nan 8.150 nan 0.000 0.483 312 C N -0.685 118.825 119.300 0.349 0.000 2.888 312 C HA 1.045 5.488 4.460 -0.027 0.000 0.308 312 C C 0.048 175.155 174.990 0.195 0.000 1.213 312 C CA 0.050 59.239 59.018 0.285 0.000 1.461 312 C CB 0.976 28.923 27.740 0.346 0.000 1.934 312 C HN 2.075 nan 8.230 nan 0.000 0.474 313 G N 1.060 109.928 108.800 0.115 0.000 2.519 313 G HA2 0.493 4.436 3.960 -0.027 0.000 0.292 313 G HA3 0.493 4.436 3.960 -0.027 0.000 0.292 313 G C -0.043 174.871 174.900 0.024 0.000 1.507 313 G CA 0.293 45.436 45.100 0.071 0.000 0.806 313 G HN 0.828 nan 8.290 nan 0.000 0.523 314 T N 1.088 115.675 114.554 0.055 0.000 2.624 314 T HA -0.166 4.168 4.350 -0.027 0.000 0.268 314 T C 2.829 177.541 174.700 0.020 0.000 1.041 314 T CA 3.167 65.323 62.100 0.093 0.000 1.159 314 T CB -0.493 68.499 68.868 0.207 0.000 0.863 314 T HN 1.051 nan 8.240 nan 0.000 0.434 315 A N 1.317 124.044 122.820 -0.154 0.000 1.859 315 A HA 0.071 4.374 4.320 -0.027 0.000 0.217 315 A C 2.502 179.910 177.584 -0.294 0.000 1.198 315 A CA 2.197 53.986 52.037 -0.414 0.000 0.629 315 A CB -1.083 17.184 19.000 -1.221 0.000 0.830 315 A HN 0.562 nan 8.150 nan 0.000 0.446 316 A N -2.452 120.191 122.820 -0.295 0.000 2.195 316 A HA 0.431 4.735 4.320 -0.027 0.000 0.210 316 A C 1.484 179.041 177.584 -0.046 0.000 1.165 316 A CA 1.141 53.081 52.037 -0.162 0.000 0.806 316 A CB -0.286 18.571 19.000 -0.239 0.000 0.847 316 A HN 1.106 nan 8.150 nan 0.000 0.482 317 V N -1.891 118.001 119.914 -0.037 0.000 0.631 317 V HA -0.330 3.774 4.120 -0.027 0.000 0.092 317 V C 0.491 176.592 176.094 0.011 0.000 1.502 317 V CA 2.010 64.301 62.300 -0.015 0.000 3.284 317 V CB -1.451 30.357 31.823 -0.024 0.000 0.547 317 V HN 0.516 nan 8.190 nan 0.000 0.554 318 I N 0.224 120.796 120.570 0.004 0.000 2.569 318 I HA 0.564 4.718 4.170 -0.027 0.000 0.290 318 I C -0.677 175.488 176.117 0.079 0.000 1.088 318 I CA -0.152 61.156 61.300 0.015 0.000 1.047 318 I CB 2.228 40.105 38.000 -0.205 0.000 1.237 318 I HN 0.375 nan 8.210 nan 0.000 0.421 319 T N 6.376 121.046 114.554 0.193 0.000 2.840 319 T HA 0.407 4.741 4.350 -0.027 0.000 0.287 319 T C -2.654 172.176 174.700 0.216 0.000 0.991 319 T CA -1.392 60.851 62.100 0.238 0.000 0.964 319 T CB 1.939 71.063 68.868 0.426 0.000 0.954 319 T HN 0.189 nan 8.240 nan 0.000 0.438 320 P HA 0.327 nan 4.420 nan 0.000 0.275 320 P C -0.936 176.437 177.300 0.123 0.000 1.228 320 P CA -0.474 62.713 63.100 0.145 0.000 0.786 320 P CB 0.643 32.395 31.700 0.087 0.000 0.927 321 V N 2.538 122.528 119.914 0.127 0.000 2.384 321 V HA 0.223 4.327 4.120 -0.027 0.000 0.287 321 V C 1.009 177.165 176.094 0.104 0.000 1.020 321 V CA 0.215 62.575 62.300 0.100 0.000 0.850 321 V CB 1.287 33.175 31.823 0.109 0.000 0.987 321 V HN 0.712 nan 8.190 nan 0.000 0.436 322 S N 2.617 118.366 115.700 0.082 0.000 2.524 322 S HA 0.246 4.699 4.470 -0.027 0.000 0.222 322 S C 0.270 174.931 174.600 0.102 0.000 1.040 322 S CA 0.028 58.282 58.200 0.089 0.000 0.915 322 S CB 0.138 63.378 63.200 0.067 0.000 0.831 322 S HN 0.771 nan 8.310 nan 0.000 0.492 323 H N 0.107 119.125 119.070 -0.086 0.000 2.806 323 H HA 0.748 5.287 4.556 -0.027 0.000 0.367 323 H C -1.723 173.419 175.328 -0.311 0.000 1.136 323 H CA -0.551 55.383 56.048 -0.191 0.000 1.178 323 H CB 2.118 31.802 29.762 -0.130 0.000 1.718 323 H HN 0.073 nan 8.280 nan 0.000 0.540 324 V N 4.464 123.721 119.914 -1.094 0.000 2.588 324 V HA 0.421 4.525 4.120 -0.027 0.000 0.304 324 V C -0.509 175.042 176.094 -0.906 0.000 1.042 324 V CA -0.890 60.767 62.300 -1.072 0.000 0.877 324 V CB 1.679 32.402 31.823 -1.833 0.000 0.996 324 V HN 0.718 nan 8.190 nan 0.000 0.425 325 K N 3.454 123.598 120.400 -0.427 0.000 2.427 325 K HA 0.773 5.077 4.320 -0.027 0.000 0.252 325 K C -1.130 175.350 176.600 -0.200 0.000 0.931 325 K CA -0.588 55.601 56.287 -0.163 0.000 0.793 325 K CB 1.895 34.480 32.500 0.141 0.000 1.211 325 K HN 1.095 nan 8.250 nan 0.000 0.426 326 H N -1.157 117.697 119.070 -0.361 0.000 2.960 326 H HA 0.227 4.767 4.556 -0.026 0.000 0.323 326 H C 0.544 175.653 175.328 -0.365 0.000 1.326 326 H CA -0.902 54.705 56.048 -0.735 0.000 1.124 326 H CB 0.658 30.133 29.762 -0.478 0.000 1.853 326 H HN 0.585 nan 8.280 nan 0.000 0.536 327 H N -0.043 118.814 119.070 -0.355 0.000 2.431 327 H HA -0.140 4.400 4.556 -0.027 0.000 0.297 327 H C -0.284 174.929 175.328 -0.192 0.000 1.115 327 H CA 2.249 58.189 56.048 -0.179 0.000 1.277 327 H CB 0.238 29.772 29.762 -0.379 0.000 1.372 327 H HN 0.729 nan 8.280 nan 0.000 0.516 328 D N -0.796 119.484 120.400 -0.199 0.000 2.501 328 D HA 0.268 4.892 4.640 -0.027 0.000 0.224 328 D C 0.605 176.646 176.300 -0.432 0.000 1.202 328 D CA 0.465 54.339 54.000 -0.209 0.000 0.829 328 D CB 1.415 42.286 40.800 0.118 0.000 1.023 328 D HN 0.438 nan 8.370 nan 0.000 0.499 329 G N 0.924 109.164 108.800 -0.934 0.000 2.320 329 G HA2 0.319 4.262 3.960 -0.027 0.000 0.296 329 G HA3 0.319 4.262 3.960 -0.027 0.000 0.296 329 G C -1.914 172.718 174.900 -0.447 0.000 1.306 329 G CA -0.660 44.110 45.100 -0.549 0.000 0.836 329 G HN 0.013 nan 8.290 nan 0.000 0.517 330 E N -1.096 119.048 120.200 -0.093 0.000 2.388 330 E HA 0.603 4.937 4.350 -0.027 0.000 0.289 330 E C -1.700 174.936 176.600 0.061 0.000 0.944 330 E CA -0.906 55.433 56.400 -0.102 0.000 0.792 330 E CB 1.782 31.429 29.700 -0.089 0.000 1.239 330 E HN 1.098 nan 8.360 nan 0.000 0.412 331 F N -0.477 119.290 119.950 -0.305 0.000 2.693 331 F HA 0.646 5.156 4.527 -0.028 0.000 0.309 331 F C -1.121 174.558 175.800 -0.202 0.000 1.129 331 F CA -0.813 57.080 58.000 -0.180 0.000 0.948 331 F CB 1.459 40.369 39.000 -0.150 0.000 1.315 331 F HN 0.135 nan 8.300 nan 0.000 0.447 332 T N 2.304 116.954 114.554 0.160 0.000 2.925 332 T HA 0.645 4.979 4.350 -0.027 0.000 0.285 332 T C -0.317 174.509 174.700 0.211 0.000 1.021 332 T CA -0.524 61.688 62.100 0.188 0.000 1.042 332 T CB 1.513 70.529 68.868 0.246 0.000 1.037 332 T HN 0.555 nan 8.240 nan 0.000 0.481 333 I N 2.689 123.361 120.570 0.170 0.000 2.304 333 I HA 0.474 4.628 4.170 -0.027 0.000 0.291 333 I C 1.042 177.248 176.117 0.148 0.000 1.018 333 I CA -0.285 61.140 61.300 0.209 0.000 1.260 333 I CB 0.441 38.576 38.000 0.224 0.000 1.390 333 I HN 0.982 nan 8.210 nan 0.000 0.475 334 A N 6.091 128.991 122.820 0.133 0.000 5.483 334 A HA -0.332 3.971 4.320 -0.027 0.000 0.309 334 A C 1.120 178.753 177.584 0.082 0.000 1.898 334 A CA 1.576 53.670 52.037 0.095 0.000 0.716 334 A CB -1.313 17.737 19.000 0.084 0.000 1.309 334 A HN 0.929 nan 8.150 nan 0.000 0.380 335 D N 0.246 120.685 120.400 0.065 0.000 2.328 335 D HA 0.404 5.028 4.640 -0.027 0.000 0.221 335 D C 1.330 177.657 176.300 0.045 0.000 1.072 335 D CA 1.379 55.409 54.000 0.050 0.000 0.850 335 D CB -0.441 40.382 40.800 0.039 0.000 0.922 335 D HN 2.314 nan 8.370 nan 0.000 0.516 336 G N -0.459 108.377 108.800 0.059 0.000 2.179 336 G HA2 -0.265 3.679 3.960 -0.027 0.000 0.260 336 G HA3 -0.265 3.679 3.960 -0.027 0.000 0.260 336 G C 0.097 175.020 174.900 0.038 0.000 0.977 336 G CA 0.069 45.198 45.100 0.049 0.000 0.641 336 G HN 0.399 nan 8.290 nan 0.000 0.533 337 Q N -0.116 119.709 119.800 0.042 0.000 2.241 337 Q HA 0.503 4.827 4.340 -0.027 0.000 0.262 337 Q C -2.551 173.475 176.000 0.044 0.000 1.014 337 Q CA -1.908 53.916 55.803 0.035 0.000 0.885 337 Q CB 1.195 29.951 28.738 0.028 0.000 1.311 337 Q HN 0.124 nan 8.270 nan 0.000 0.461 338 P HA 0.026 nan 4.420 nan 0.000 0.264 338 P C -0.168 177.154 177.300 0.036 0.000 1.193 338 P CA 0.326 63.449 63.100 0.038 0.000 0.763 338 P CB 0.348 32.061 31.700 0.023 0.000 0.810 339 G N 2.317 111.145 108.800 0.046 0.000 2.572 339 G HA2 0.031 3.975 3.960 -0.027 0.000 0.261 339 G HA3 0.031 3.975 3.960 -0.027 0.000 0.261 339 G C 0.669 175.582 174.900 0.021 0.000 1.197 339 G CA -0.393 44.733 45.100 0.044 0.000 0.870 339 G HN 0.475 nan 8.290 nan 0.000 0.548 340 E N -0.108 120.109 120.200 0.028 0.000 2.038 340 E HA -0.173 4.161 4.350 -0.027 0.000 0.195 340 E C 2.424 179.031 176.600 0.012 0.000 1.000 340 E CA 0.960 57.376 56.400 0.027 0.000 0.803 340 E CB -0.072 29.655 29.700 0.046 0.000 0.750 340 E HN 0.398 nan 8.360 nan 0.000 0.448 341 I N 1.285 121.854 120.570 -0.002 0.000 2.226 341 I HA -0.209 3.944 4.170 -0.027 0.000 0.245 341 I C 2.333 178.382 176.117 -0.112 0.000 1.100 341 I CA 1.388 62.654 61.300 -0.057 0.000 1.374 341 I CB -1.583 36.324 38.000 -0.155 0.000 1.057 341 I HN 0.132 nan 8.210 nan 0.000 0.413 342 T N 1.302 115.788 114.554 -0.114 0.000 2.665 342 T HA -0.180 4.153 4.350 -0.027 0.000 0.268 342 T C 1.934 176.449 174.700 -0.308 0.000 1.035 342 T CA 1.430 63.330 62.100 -0.333 0.000 1.151 342 T CB -0.107 68.675 68.868 -0.143 0.000 0.862 342 T HN 0.141 nan 8.240 nan 0.000 0.438 343 M N 0.701 120.218 119.600 -0.138 0.000 2.288 343 M HA 0.204 4.668 4.480 -0.027 0.000 0.266 343 M C 2.766 179.032 176.300 -0.057 0.000 1.072 343 M CA 0.788 56.035 55.300 -0.089 0.000 1.132 343 M CB -1.447 31.134 32.600 -0.033 0.000 1.386 343 M HN 0.295 nan 8.290 nan 0.000 0.432 344 A N 0.654 123.454 122.820 -0.033 0.000 1.877 344 A HA -0.106 4.198 4.320 -0.027 0.000 0.216 344 A C 2.290 179.877 177.584 0.004 0.000 1.186 344 A CA 1.273 53.319 52.037 0.015 0.000 0.620 344 A CB -0.889 18.154 19.000 0.071 0.000 0.822 344 A HN 0.450 nan 8.150 nan 0.000 0.443 345 L N -1.278 119.915 121.223 -0.050 0.000 2.093 345 L HA -0.133 4.190 4.340 -0.027 0.000 0.208 345 L C 2.789 179.604 176.870 -0.092 0.000 1.085 345 L CA 1.542 56.343 54.840 -0.065 0.000 0.755 345 L CB -0.418 41.540 42.059 -0.167 0.000 0.904 345 L HN 0.443 nan 8.230 nan 0.000 0.435 346 R N 0.165 120.573 120.500 -0.153 0.000 2.075 346 R HA -0.163 4.161 4.340 -0.027 0.000 0.232 346 R C 1.805 178.097 176.300 -0.014 0.000 1.126 346 R CA 1.630 57.662 56.100 -0.114 0.000 0.963 346 R CB -0.046 30.173 30.300 -0.135 0.000 0.858 346 R HN 0.317 nan 8.270 nan 0.000 0.435 347 D N -0.622 119.796 120.400 0.029 0.000 2.144 347 D HA -0.099 4.525 4.640 -0.027 0.000 0.200 347 D C 1.659 178.120 176.300 0.267 0.000 0.978 347 D CA 1.490 55.562 54.000 0.121 0.000 0.833 347 D CB -0.199 40.682 40.800 0.136 0.000 0.961 347 D HN 0.248 nan 8.370 nan 0.000 0.470 348 T N 1.334 116.011 114.554 0.205 0.000 2.737 348 T HA -0.107 4.227 4.350 -0.027 0.000 0.265 348 T C 1.901 176.768 174.700 0.278 0.000 1.038 348 T CA 0.398 62.651 62.100 0.256 0.000 1.144 348 T CB -0.265 68.649 68.868 0.075 0.000 0.866 348 T HN 0.020 nan 8.240 nan 0.000 0.434 349 L N 1.933 123.242 121.223 0.144 0.000 2.017 349 L HA -0.093 4.231 4.340 -0.027 0.000 0.208 349 L C 2.717 179.592 176.870 0.009 0.000 1.073 349 L CA 2.378 57.269 54.840 0.085 0.000 0.745 349 L CB -1.433 40.609 42.059 -0.029 0.000 0.894 349 L HN 0.437 nan 8.230 nan 0.000 0.432 350 T N -3.715 110.837 114.554 -0.003 0.000 2.867 350 T HA -0.052 4.282 4.350 -0.027 0.000 0.268 350 T C 1.961 176.623 174.700 -0.065 0.000 1.057 350 T CA 0.824 62.898 62.100 -0.042 0.000 1.136 350 T CB -1.362 67.498 68.868 -0.013 0.000 0.874 350 T HN 0.399 nan 8.240 nan 0.000 0.466 351 G N 1.598 110.387 108.800 -0.018 0.000 2.418 351 G HA2 -0.045 3.899 3.960 -0.027 0.000 0.217 351 G HA3 -0.045 3.899 3.960 -0.027 0.000 0.217 351 G C 1.525 176.322 174.900 -0.171 0.000 1.158 351 G CA 0.738 45.651 45.100 -0.312 0.000 0.771 351 G HN 0.567 nan 8.290 nan 0.000 0.545 352 I N 0.316 120.960 120.570 0.124 0.000 2.252 352 I HA -0.206 3.948 4.170 -0.027 0.000 0.245 352 I C 3.014 179.227 176.117 0.160 0.000 1.102 352 I CA 1.161 62.574 61.300 0.189 0.000 1.385 352 I CB -0.296 37.922 38.000 0.363 0.000 1.064 352 I HN 0.233 nan 8.210 nan 0.000 0.414 353 Q N 0.499 120.313 119.800 0.023 0.000 2.170 353 Q HA -0.164 4.160 4.340 -0.027 0.000 0.203 353 Q C 2.040 178.007 176.000 -0.055 0.000 0.976 353 Q CA 1.229 56.921 55.803 -0.185 0.000 0.858 353 Q CB -0.125 28.248 28.738 -0.608 0.000 0.907 353 Q HN 0.493 nan 8.270 nan 0.000 0.433 354 R N -0.774 119.692 120.500 -0.057 0.000 2.310 354 R HA 0.095 4.418 4.340 -0.027 0.000 0.202 354 R C 0.995 176.987 176.300 -0.514 0.000 0.933 354 R CA 0.540 56.629 56.100 -0.018 0.000 1.054 354 R CB 0.473 30.716 30.300 -0.095 0.000 0.985 354 R HN 0.374 nan 8.270 nan 0.000 0.489 355 G N 0.227 108.604 108.800 -0.705 0.000 2.176 355 G HA2 -0.302 3.642 3.960 -0.027 0.000 0.253 355 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.253 355 G C 0.882 175.320 174.900 -0.770 0.000 0.979 355 G CA 0.701 44.937 45.100 -1.441 0.000 0.641 355 G HN 0.334 nan 8.290 nan 0.000 0.530 356 T N 0.086 114.290 114.554 -0.584 0.000 2.770 356 T HA 0.264 4.598 4.350 -0.027 0.000 0.263 356 T C 0.811 175.250 174.700 -0.434 0.000 1.039 356 T CA 1.282 63.032 62.100 -0.583 0.000 1.142 356 T CB -0.032 68.323 68.868 -0.855 0.000 0.868 356 T HN 0.274 nan 8.240 nan 0.000 0.435 357 F N 0.906 120.774 119.950 -0.137 0.000 2.470 357 F HA 0.708 5.219 4.527 -0.028 0.000 0.329 357 F C 0.554 176.300 175.800 -0.089 0.000 1.072 357 F CA -2.747 55.199 58.000 -0.091 0.000 0.989 357 F CB 0.359 39.331 39.000 -0.046 0.000 1.193 357 F HN -0.007 nan 8.300 nan 0.000 0.481 358 A N 0.937 123.836 122.820 0.133 0.000 2.540 358 A HA 0.156 4.460 4.320 -0.027 0.000 0.239 358 A C -0.044 177.552 177.584 0.021 0.000 1.061 358 A CA -0.089 51.965 52.037 0.029 0.000 0.758 358 A CB -0.361 18.628 19.000 -0.019 0.000 0.991 358 A HN 0.684 nan 8.150 nan 0.000 0.502 359 D N 2.238 122.650 120.400 0.020 0.000 2.564 359 D HA 0.188 4.812 4.640 -0.027 0.000 0.226 359 D C 1.562 177.770 176.300 -0.153 0.000 1.149 359 D CA 0.454 54.459 54.000 0.008 0.000 0.994 359 D CB -0.006 40.890 40.800 0.161 0.000 1.029 359 D HN 0.534 nan 8.370 nan 0.000 0.517 360 T N -0.583 113.778 114.554 -0.322 0.000 2.929 360 T HA -0.176 4.157 4.350 -0.027 0.000 0.271 360 T C 1.183 175.530 174.700 -0.588 0.000 1.085 360 T CA 0.965 62.794 62.100 -0.452 0.000 1.125 360 T CB -0.240 68.291 68.868 -0.560 0.000 0.874 360 T HN 0.389 nan 8.240 nan 0.000 0.494 361 H N 0.851 119.615 119.070 -0.509 0.000 2.529 361 H HA 0.384 4.926 4.556 -0.024 0.000 0.277 361 H C 1.857 176.946 175.328 -0.398 0.000 1.004 361 H CA 0.013 55.691 56.048 -0.616 0.000 1.167 361 H CB -0.119 28.843 29.762 -1.333 0.000 1.445 361 H HN 0.581 nan 8.280 nan 0.000 0.554 362 G N 1.290 110.001 108.800 -0.148 0.000 2.305 362 G HA2 -0.256 3.687 3.960 -0.027 0.000 0.287 362 G HA3 -0.256 3.687 3.960 -0.027 0.000 0.287 362 G C 0.660 175.648 174.900 0.147 0.000 1.036 362 G CA 0.447 45.558 45.100 0.017 0.000 0.887 362 G HN 0.417 nan 8.290 nan 0.000 0.505 363 W N -0.830 120.515 121.300 0.075 0.000 2.476 363 W HA 0.291 4.935 4.660 -0.027 0.000 0.281 363 W C 1.529 178.013 176.519 -0.057 0.000 1.230 363 W CA 0.328 57.636 57.345 -0.060 0.000 1.287 363 W CB -0.411 28.991 29.460 -0.097 0.000 1.108 363 W HN 0.246 nan 8.180 nan 0.000 0.567 364 M N 0.577 120.364 119.600 0.312 0.000 2.200 364 M HA 0.387 4.851 4.480 -0.027 0.000 0.355 364 M C 0.151 176.495 176.300 0.072 0.000 1.283 364 M CA -0.587 54.834 55.300 0.201 0.000 1.124 364 M CB 0.050 32.813 32.600 0.272 0.000 1.625 364 M HN -0.155 nan 8.290 nan 0.000 0.463 365 A N 3.843 126.667 122.820 0.006 0.000 2.365 365 A HA 0.714 5.017 4.320 -0.027 0.000 0.318 365 A C -0.242 177.290 177.584 -0.086 0.000 1.091 365 A CA -0.876 51.150 52.037 -0.019 0.000 0.763 365 A CB 1.294 20.300 19.000 0.010 0.000 1.248 365 A HN 0.847 nan 8.150 nan 0.000 0.442 366 R N 1.992 122.440 120.500 -0.087 0.000 2.438 366 R HA 0.514 4.838 4.340 -0.027 0.000 0.287 366 R C -0.355 175.899 176.300 -0.076 0.000 1.077 366 R CA -0.229 55.802 56.100 -0.114 0.000 1.034 366 R CB 0.331 30.582 30.300 -0.081 0.000 0.993 366 R HN 0.791 nan 8.270 nan 0.000 0.459 367 L N 2.316 123.488 121.223 -0.085 0.000 2.515 367 L HA 0.217 4.540 4.340 -0.027 0.000 0.202 367 L C 0.265 177.096 176.870 -0.065 0.000 1.056 367 L CA -0.371 54.428 54.840 -0.068 0.000 0.847 367 L CB -0.252 41.768 42.059 -0.065 0.000 1.131 367 L HN 0.731 nan 8.230 nan 0.000 0.484 368 N N 0.000 118.664 118.700 -0.060 0.000 1.763 368 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 368 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 368 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667