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 2q2w_1_D DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDXXXXXX DATA SEQUENCE XDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.629 174.700 -0.118 0.000 1.109 2 T CA 0.000 62.050 62.100 -0.084 0.000 1.349 2 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 3 L N 0.965 122.132 121.223 -0.093 0.000 2.585 3 L HA 0.421 4.761 4.340 0.000 0.000 0.226 3 L C 1.028 177.830 176.870 -0.114 0.000 1.113 3 L CA -0.278 54.496 54.840 -0.110 0.000 0.876 3 L CB -0.037 41.980 42.059 -0.070 0.000 1.072 3 L HN 0.259 nan 8.230 nan 0.000 0.468 4 K N 1.335 121.678 120.400 -0.095 0.000 2.511 4 K HA 0.038 4.358 4.320 0.000 0.000 0.280 4 K C 1.139 177.673 176.600 -0.110 0.000 1.008 4 K CA 1.003 57.237 56.287 -0.088 0.000 1.050 4 K CB 0.278 32.740 32.500 -0.064 0.000 0.889 4 K HN 0.255 nan 8.250 nan 0.000 0.484 5 G N 2.868 111.608 108.800 -0.101 0.000 2.168 5 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 5 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 5 G C -0.243 174.574 174.900 -0.138 0.000 0.997 5 G CA 0.310 45.347 45.100 -0.105 0.000 0.708 5 G HN 0.519 nan 8.290 nan 0.000 0.520 6 K N 0.276 120.582 120.400 -0.158 0.000 2.095 6 K HA 0.662 4.982 4.320 0.000 0.000 0.252 6 K C -0.053 176.442 176.600 -0.176 0.000 0.977 6 K CA -0.258 55.938 56.287 -0.153 0.000 0.900 6 K CB 1.413 33.823 32.500 -0.149 0.000 1.060 6 K HN 0.091 nan 8.250 nan 0.000 0.449 7 T N 0.889 115.350 114.554 -0.156 0.000 2.786 7 T HA 0.535 4.885 4.350 0.000 0.000 0.283 7 T C -0.688 173.931 174.700 -0.135 0.000 0.992 7 T CA -0.663 61.285 62.100 -0.252 0.000 0.954 7 T CB 1.377 70.098 68.868 -0.245 0.000 0.934 7 T HN 0.559 nan 8.240 nan 0.000 0.440 8 A N 3.597 126.325 122.820 -0.152 0.000 2.318 8 A HA 0.807 5.127 4.320 0.000 0.000 0.324 8 A C -0.646 176.885 177.584 -0.088 0.000 1.170 8 A CA -0.750 51.241 52.037 -0.076 0.000 0.810 8 A CB 0.775 19.748 19.000 -0.045 0.000 1.198 8 A HN 0.889 nan 8.150 nan 0.000 0.484 9 L N 3.753 124.927 121.223 -0.082 0.000 2.287 9 L HA 0.677 5.017 4.340 0.000 0.000 0.287 9 L C -1.351 175.472 176.870 -0.078 0.000 1.022 9 L CA -0.610 54.156 54.840 -0.123 0.000 0.814 9 L CB 1.361 43.261 42.059 -0.266 0.000 1.217 9 L HN 0.434 nan 8.230 nan 0.000 0.420 10 V N 3.320 123.200 119.914 -0.057 0.000 2.409 10 V HA 0.360 4.480 4.120 0.000 0.000 0.291 10 V C 0.464 176.539 176.094 -0.031 0.000 1.020 10 V CA -0.577 61.707 62.300 -0.027 0.000 0.848 10 V CB 1.581 33.401 31.823 -0.005 0.000 0.990 10 V HN 0.858 nan 8.190 nan 0.000 0.430 11 T N 0.830 115.372 114.554 -0.021 0.000 2.899 11 T HA 0.503 4.853 4.350 0.000 0.000 0.295 11 T C 1.044 175.735 174.700 -0.015 0.000 1.033 11 T CA 0.361 62.447 62.100 -0.024 0.000 1.084 11 T CB 1.251 70.123 68.868 0.008 0.000 0.979 11 T HN 1.990 nan 8.240 nan 0.000 0.532 12 G N 1.499 110.276 108.800 -0.038 0.000 2.338 12 G HA2 -0.218 3.742 3.960 0.000 0.000 0.296 12 G HA3 -0.218 3.742 3.960 0.000 0.000 0.296 12 G C 0.391 175.296 174.900 0.009 0.000 1.040 12 G CA 0.239 45.329 45.100 -0.017 0.000 1.004 12 G HN 1.669 nan 8.290 nan 0.000 0.509 13 S N -1.740 113.968 115.700 0.013 0.000 2.663 13 S HA 0.269 4.739 4.470 0.000 0.000 0.243 13 S C 1.645 176.271 174.600 0.043 0.000 1.009 13 S CA 0.840 59.058 58.200 0.030 0.000 0.988 13 S CB 0.485 63.702 63.200 0.028 0.000 0.896 13 S HN 1.090 nan 8.310 nan 0.000 0.502 14 T N -0.206 114.376 114.554 0.047 0.000 3.113 14 T HA 0.295 4.645 4.350 0.000 0.000 0.256 14 T C 0.738 175.449 174.700 0.019 0.000 1.131 14 T CA 0.526 62.643 62.100 0.029 0.000 1.074 14 T CB -0.452 68.432 68.868 0.027 0.000 0.944 14 T HN 0.687 nan 8.240 nan 0.000 0.516 15 S N -1.899 113.818 115.700 0.028 0.000 2.636 15 S HA 0.628 5.098 4.470 0.000 0.000 0.266 15 S C 0.601 175.216 174.600 0.025 0.000 1.147 15 S CA -0.398 57.816 58.200 0.024 0.000 0.815 15 S CB 1.000 64.215 63.200 0.026 0.000 1.119 15 S HN 1.210 nan 8.310 nan 0.000 0.470 16 G N 1.346 110.156 108.800 0.017 0.000 2.629 16 G HA2 -0.321 3.639 3.960 0.000 0.000 0.313 16 G HA3 -0.321 3.639 3.960 0.000 0.000 0.313 16 G C 0.793 175.703 174.900 0.017 0.000 1.217 16 G CA 0.655 45.763 45.100 0.013 0.000 0.994 16 G HN 1.293 nan 8.290 nan 0.000 0.549 17 I N 1.746 122.332 120.570 0.026 0.000 2.202 17 I HA -0.013 4.157 4.170 0.000 0.000 0.242 17 I C 3.165 179.301 176.117 0.032 0.000 1.091 17 I CA 1.777 63.097 61.300 0.032 0.000 1.368 17 I CB -0.873 37.153 38.000 0.043 0.000 1.058 17 I HN 0.596 nan 8.210 nan 0.000 0.410 18 G N 1.186 110.005 108.800 0.032 0.000 2.440 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 18 G C 1.645 176.562 174.900 0.028 0.000 1.154 18 G CA 0.633 45.750 45.100 0.028 0.000 0.767 18 G HN 0.227 nan 8.290 nan 0.000 0.552 19 L N 1.544 122.784 121.223 0.028 0.000 2.072 19 L HA 0.222 4.562 4.340 0.000 0.000 0.205 19 L C 2.804 179.695 176.870 0.035 0.000 1.079 19 L CA 2.193 57.051 54.840 0.030 0.000 0.752 19 L CB -1.087 40.987 42.059 0.025 0.000 0.906 19 L HN 0.165 nan 8.230 nan 0.000 0.436 20 G N -0.267 108.550 108.800 0.028 0.000 2.422 20 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 20 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 20 G C 1.641 176.560 174.900 0.032 0.000 1.146 20 G CA 1.163 46.279 45.100 0.027 0.000 0.769 20 G HN 0.467 nan 8.290 nan 0.000 0.547 21 I N 1.330 121.920 120.570 0.034 0.000 2.142 21 I HA -0.171 3.999 4.170 0.000 0.000 0.240 21 I C 3.310 179.445 176.117 0.031 0.000 1.078 21 I CA 1.084 62.405 61.300 0.035 0.000 1.343 21 I CB -0.295 37.725 38.000 0.034 0.000 1.046 21 I HN 0.235 nan 8.210 nan 0.000 0.405 22 A N 0.148 122.987 122.820 0.031 0.000 1.933 22 A HA -0.302 4.018 4.320 0.000 0.000 0.218 22 A C 2.301 179.914 177.584 0.048 0.000 1.175 22 A CA 2.032 54.088 52.037 0.031 0.000 0.628 22 A CB -0.776 18.242 19.000 0.031 0.000 0.814 22 A HN 0.549 nan 8.150 nan 0.000 0.444 23 Q N -0.321 119.519 119.800 0.067 0.000 2.096 23 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 23 Q C 1.839 177.849 176.000 0.017 0.000 0.982 23 Q CA 2.126 57.993 55.803 0.107 0.000 0.850 23 Q CB -0.271 28.545 28.738 0.130 0.000 0.901 23 Q HN 0.362 nan 8.270 nan 0.000 0.422 24 V N 0.419 120.335 119.914 0.004 0.000 2.358 24 V HA -0.221 3.899 4.120 0.000 0.000 0.246 24 V C 2.146 178.228 176.094 -0.019 0.000 1.047 24 V CA 1.117 63.405 62.300 -0.021 0.000 1.035 24 V CB -0.417 31.414 31.823 0.014 0.000 0.658 24 V HN 0.373 nan 8.190 nan 0.000 0.452 25 L N 0.296 121.520 121.223 0.002 0.000 2.131 25 L HA -0.058 4.282 4.340 0.000 0.000 0.210 25 L C 2.551 179.413 176.870 -0.014 0.000 1.092 25 L CA 2.103 56.941 54.840 -0.004 0.000 0.759 25 L CB -1.504 40.555 42.059 -0.001 0.000 0.903 25 L HN 0.309 nan 8.230 nan 0.000 0.435 26 A N -0.649 122.176 122.820 0.008 0.000 1.873 26 A HA -0.194 4.126 4.320 0.000 0.000 0.215 26 A C 2.461 180.044 177.584 -0.001 0.000 1.186 26 A CA 1.329 53.392 52.037 0.045 0.000 0.616 26 A CB -0.405 18.701 19.000 0.178 0.000 0.823 26 A HN 0.322 nan 8.150 nan 0.000 0.442 27 R N -0.415 120.005 120.500 -0.133 0.000 2.127 27 R HA -0.082 4.258 4.340 0.000 0.000 0.238 27 R C 2.080 178.330 176.300 -0.084 0.000 1.134 27 R CA 1.159 57.138 56.100 -0.203 0.000 0.975 27 R CB -0.406 29.709 30.300 -0.307 0.000 0.865 27 R HN 0.486 nan 8.270 nan 0.000 0.447 28 A N -0.123 122.663 122.820 -0.057 0.000 2.235 28 A HA 0.181 4.501 4.320 0.000 0.000 0.208 28 A C 1.385 178.945 177.584 -0.039 0.000 1.172 28 A CA 0.834 52.848 52.037 -0.038 0.000 0.786 28 A CB -0.203 18.783 19.000 -0.024 0.000 0.804 28 A HN 0.471 nan 8.150 nan 0.000 0.479 29 G N -2.253 106.526 108.800 -0.035 0.000 2.141 29 G HA2 0.104 4.064 3.960 0.000 0.000 0.242 29 G HA3 0.104 4.064 3.960 0.000 0.000 0.242 29 G C 0.361 175.223 174.900 -0.064 0.000 0.982 29 G CA 0.234 45.311 45.100 -0.039 0.000 0.662 29 G HN 1.571 nan 8.290 nan 0.000 0.527 30 A N 0.163 122.940 122.820 -0.072 0.000 2.388 30 A HA 0.604 4.924 4.320 0.000 0.000 0.257 30 A C 0.637 178.121 177.584 -0.166 0.000 1.095 30 A CA -0.308 51.658 52.037 -0.118 0.000 0.791 30 A CB 0.297 19.238 19.000 -0.098 0.000 1.029 30 A HN 0.378 nan 8.150 nan 0.000 0.489 31 N N 0.964 119.485 118.700 -0.298 0.000 2.454 31 N HA 0.165 4.905 4.740 0.000 0.000 0.254 31 N C -0.544 174.682 175.510 -0.474 0.000 1.228 31 N CA 0.350 53.086 53.050 -0.524 0.000 0.900 31 N CB 0.624 38.373 38.487 -1.229 0.000 1.089 31 N HN 0.399 nan 8.380 nan 0.000 0.449 32 I N 1.855 122.248 120.570 -0.294 0.000 2.465 32 I HA 0.255 4.425 4.170 0.000 0.000 0.291 32 I C -0.205 175.919 176.117 0.012 0.000 1.014 32 I CA -0.796 60.433 61.300 -0.119 0.000 1.093 32 I CB 1.672 39.659 38.000 -0.022 0.000 1.267 32 I HN 0.052 nan 8.210 nan 0.000 0.431 33 V N 6.805 126.728 119.914 0.014 0.000 2.328 33 V HA 0.398 4.518 4.120 0.000 0.000 0.278 33 V C 0.426 176.532 176.094 0.021 0.000 1.021 33 V CA -0.610 61.734 62.300 0.074 0.000 0.838 33 V CB 1.424 33.260 31.823 0.021 0.000 0.999 33 V HN 0.451 nan 8.190 nan 0.000 0.447 34 L N 4.129 125.396 121.223 0.072 0.000 2.439 34 L HA 0.521 4.861 4.340 0.000 0.000 0.261 34 L C 0.134 177.023 176.870 0.030 0.000 1.153 34 L CA -0.076 54.821 54.840 0.095 0.000 0.808 34 L CB 1.040 43.213 42.059 0.190 0.000 1.126 34 L HN 0.800 nan 8.230 nan 0.000 0.460 35 N N 0.259 118.970 118.700 0.019 0.000 2.367 35 N HA 0.758 5.498 4.740 0.000 0.000 0.278 35 N C -0.872 174.592 175.510 -0.077 0.000 1.117 35 N CA 0.101 53.063 53.050 -0.147 0.000 0.867 35 N CB 2.313 40.711 38.487 -0.149 0.000 1.649 35 N HN 0.843 nan 8.380 nan 0.000 0.479 36 G N 0.329 109.032 108.800 -0.161 0.000 2.359 36 G HA2 0.211 4.171 3.960 0.000 0.000 0.293 36 G HA3 0.211 4.171 3.960 0.000 0.000 0.293 36 G C -1.870 172.938 174.900 -0.153 0.000 1.300 36 G CA -0.998 43.946 45.100 -0.260 0.000 0.888 36 G HN 0.321 nan 8.290 nan 0.000 0.541 37 F N 1.183 121.205 119.950 0.119 0.000 2.377 37 F HA 0.716 5.243 4.527 0.000 0.000 0.328 37 F C 1.207 177.041 175.800 0.056 0.000 1.094 37 F CA 0.691 58.741 58.000 0.083 0.000 1.093 37 F CB 1.307 40.338 39.000 0.051 0.000 1.214 37 F HN 1.787 nan 8.300 nan 0.000 0.518 38 G N 1.512 110.466 108.800 0.257 0.000 2.796 38 G HA2 -0.185 3.775 3.960 0.000 0.000 0.571 38 G HA3 -0.185 3.775 3.960 0.000 0.000 0.571 38 G C -0.862 174.052 174.900 0.024 0.000 1.370 38 G CA -0.945 44.221 45.100 0.110 0.000 0.856 38 G HN 0.766 nan 8.290 nan 0.000 0.538 39 D N 1.175 121.566 120.400 -0.015 0.000 2.479 39 D HA 0.179 4.819 4.640 0.000 0.000 0.257 39 D C 0.100 176.305 176.300 -0.160 0.000 1.230 39 D CA -0.448 53.510 54.000 -0.071 0.000 0.912 39 D CB 1.019 41.792 40.800 -0.044 0.000 1.130 39 D HN 0.193 nan 8.370 nan 0.000 0.515 40 P HA -0.013 nan 4.420 nan 0.000 0.236 40 P C 1.109 178.275 177.300 -0.224 0.000 1.177 40 P CA 0.303 63.121 63.100 -0.471 0.000 0.773 40 P CB 0.228 31.320 31.700 -1.013 0.000 0.878 41 A N 2.061 124.796 122.820 -0.140 0.000 1.882 41 A HA -0.198 4.122 4.320 0.000 0.000 0.220 41 A C 0.009 177.553 177.584 -0.067 0.000 1.253 41 A CA 2.689 54.677 52.037 -0.082 0.000 0.664 41 A CB -2.343 16.622 19.000 -0.058 0.000 0.838 41 A HN 0.228 nan 8.150 nan 0.000 0.460 42 P HA -0.089 nan 4.420 nan 0.000 0.215 42 P C 1.722 178.996 177.300 -0.044 0.000 1.153 42 P CA 1.976 65.049 63.100 -0.045 0.000 0.853 42 P CB -0.194 31.485 31.700 -0.035 0.000 0.788 43 A N -0.369 122.422 122.820 -0.049 0.000 1.877 43 A HA -0.154 4.167 4.320 0.000 0.000 0.216 43 A C 2.220 179.784 177.584 -0.033 0.000 1.186 43 A CA 1.386 53.403 52.037 -0.034 0.000 0.620 43 A CB -1.685 17.297 19.000 -0.030 0.000 0.822 43 A HN 0.105 nan 8.150 nan 0.000 0.443 44 L N -0.931 120.264 121.223 -0.046 0.000 2.187 44 L HA -0.215 4.125 4.340 0.000 0.000 0.213 44 L C 2.935 179.780 176.870 -0.042 0.000 1.100 44 L CA 0.980 55.802 54.840 -0.029 0.000 0.765 44 L CB -0.448 41.593 42.059 -0.029 0.000 0.904 44 L HN 0.489 nan 8.230 nan 0.000 0.437 45 A N -0.875 121.913 122.820 -0.054 0.000 1.935 45 A HA -0.095 4.225 4.320 0.000 0.000 0.214 45 A C 2.124 179.641 177.584 -0.112 0.000 1.178 45 A CA 0.551 52.546 52.037 -0.070 0.000 0.640 45 A CB -0.195 18.772 19.000 -0.056 0.000 0.825 45 A HN 0.258 nan 8.150 nan 0.000 0.447 46 E N -0.124 120.021 120.200 -0.092 0.000 2.273 46 E HA -0.183 4.167 4.350 0.000 0.000 0.198 46 E C 1.552 178.032 176.600 -0.200 0.000 1.002 46 E CA 1.017 57.352 56.400 -0.108 0.000 0.828 46 E CB -0.122 29.561 29.700 -0.029 0.000 0.747 46 E HN 0.549 nan 8.360 nan 0.000 0.491 47 I N -0.035 120.451 120.570 -0.140 0.000 2.726 47 I HA 0.001 4.171 4.170 0.000 0.000 0.243 47 I C 2.446 178.471 176.117 -0.154 0.000 1.082 47 I CA 0.709 61.956 61.300 -0.088 0.000 1.447 47 I CB -1.742 36.262 38.000 0.007 0.000 1.250 47 I HN -0.116 nan 8.210 nan 0.000 0.453 48 A N 2.168 124.932 122.820 -0.093 0.000 1.958 48 A HA -0.273 4.048 4.320 0.000 0.000 0.221 48 A C 2.324 179.849 177.584 -0.099 0.000 1.178 48 A CA 2.524 54.524 52.037 -0.062 0.000 0.642 48 A CB -0.986 17.992 19.000 -0.037 0.000 0.816 48 A HN 0.584 nan 8.150 nan 0.000 0.453 49 R N -1.156 119.232 120.500 -0.188 0.000 2.249 49 R HA -0.162 4.178 4.340 0.000 0.000 0.230 49 R C 1.000 177.194 176.300 -0.177 0.000 1.121 49 R CA 1.641 57.626 56.100 -0.192 0.000 0.997 49 R CB -0.803 29.370 30.300 -0.211 0.000 0.867 49 R HN 0.627 nan 8.270 nan 0.000 0.465 50 H N 0.492 119.564 119.070 0.002 0.000 2.543 50 H HA 0.182 4.738 4.556 0.000 0.000 0.269 50 H C 0.972 176.299 175.328 -0.001 0.000 1.005 50 H CA 0.513 56.561 56.048 0.000 0.000 1.146 50 H CB 0.132 29.893 29.762 -0.002 0.000 1.353 50 H HN 0.580 nan 8.280 nan 0.000 0.595 51 G N 0.625 109.461 108.800 0.061 0.000 2.248 51 G HA2 -0.208 3.752 3.960 0.000 0.000 0.263 51 G HA3 -0.208 3.752 3.960 0.000 0.000 0.263 51 G C -0.322 174.601 174.900 0.038 0.000 1.082 51 G CA 0.347 45.472 45.100 0.041 0.000 0.863 51 G HN 0.324 nan 8.290 nan 0.000 0.495 52 V N -0.304 119.633 119.914 0.038 0.000 3.078 52 V HA 0.654 4.774 4.120 0.000 0.000 0.311 52 V C -0.114 176.008 176.094 0.046 0.000 1.138 52 V CA -1.432 60.888 62.300 0.033 0.000 1.007 52 V CB 2.119 33.964 31.823 0.037 0.000 1.045 52 V HN 0.200 nan 8.190 nan 0.000 0.432 53 K N 2.436 122.879 120.400 0.072 0.000 2.297 53 K HA 0.731 5.051 4.320 0.000 0.000 0.286 53 K C -0.310 176.401 176.600 0.186 0.000 1.053 53 K CA 0.073 56.451 56.287 0.151 0.000 0.940 53 K CB 1.167 33.834 32.500 0.279 0.000 1.019 53 K HN 0.840 nan 8.250 nan 0.000 0.475 54 A N 2.570 125.496 122.820 0.178 0.000 2.435 54 A HA 0.720 5.040 4.320 0.000 0.000 0.304 54 A C -0.736 176.962 177.584 0.189 0.000 1.064 54 A CA -0.700 51.449 52.037 0.187 0.000 0.727 54 A CB 1.292 20.348 19.000 0.093 0.000 1.284 54 A HN 0.437 nan 8.150 nan 0.000 0.415 55 V N -0.712 119.333 119.914 0.218 0.000 3.160 55 V HA 0.840 4.960 4.120 0.000 0.000 0.310 55 V C -0.728 175.478 176.094 0.186 0.000 1.181 55 V CA -0.628 61.764 62.300 0.155 0.000 1.047 55 V CB 1.945 33.813 31.823 0.074 0.000 1.068 55 V HN 1.276 nan 8.190 nan 0.000 0.441 56 H N 1.494 120.591 119.070 0.045 0.000 2.974 56 H HA 0.531 5.087 4.556 0.000 0.000 0.366 56 H C -2.192 173.169 175.328 0.056 0.000 1.155 56 H CA -0.369 55.700 56.048 0.035 0.000 1.186 56 H CB 2.212 31.977 29.762 0.006 0.000 1.799 56 H HN 1.083 nan 8.280 nan 0.000 0.541 57 H N 6.025 124.669 119.070 -0.709 0.000 2.689 57 H HA 0.223 4.779 4.556 0.000 0.000 0.346 57 H C -2.397 172.469 175.328 -0.770 0.000 1.037 57 H CA -1.963 53.754 56.048 -0.552 0.000 1.234 57 H CB 2.935 32.528 29.762 -0.282 0.000 1.572 57 H HN 0.456 nan 8.280 nan 0.000 0.524 58 P HA 0.071 nan 4.420 nan 0.000 0.255 58 P C 0.100 177.228 177.300 -0.287 0.000 1.301 58 P CA -0.081 62.778 63.100 -0.403 0.000 0.817 58 P CB -0.242 31.379 31.700 -0.132 0.000 1.259 59 A N 1.319 124.036 122.820 -0.173 0.000 2.583 59 A HA -0.089 4.231 4.320 0.000 0.000 0.249 59 A C 0.420 177.969 177.584 -0.058 0.000 1.035 59 A CA 0.382 52.441 52.037 0.037 0.000 0.777 59 A CB -0.712 18.404 19.000 0.193 0.000 0.942 59 A HN 0.084 nan 8.150 nan 0.000 0.516 60 D N 2.649 123.136 120.400 0.146 0.000 2.358 60 D HA 0.184 4.824 4.640 0.000 0.000 0.258 60 D C 0.925 177.318 176.300 0.155 0.000 1.223 60 D CA -0.036 54.144 54.000 0.300 0.000 0.886 60 D CB 0.368 41.395 40.800 0.378 0.000 1.120 60 D HN 0.454 nan 8.370 nan 0.000 0.482 61 L N 2.882 124.177 121.223 0.121 0.000 2.552 61 L HA -0.079 4.261 4.340 0.000 0.000 0.227 61 L C 2.242 179.176 176.870 0.108 0.000 1.146 61 L CA 0.469 55.368 54.840 0.099 0.000 0.858 61 L CB -0.376 41.734 42.059 0.085 0.000 0.969 61 L HN 0.384 nan 8.230 nan 0.000 0.451 62 S N -1.955 113.817 115.700 0.120 0.000 2.453 62 S HA -0.106 4.364 4.470 0.000 0.000 0.231 62 S C 0.819 175.461 174.600 0.070 0.000 1.005 62 S CA 0.186 58.446 58.200 0.100 0.000 0.949 62 S CB -0.220 63.039 63.200 0.100 0.000 0.774 62 S HN 0.331 nan 8.310 nan 0.000 0.510 63 D N 1.228 121.667 120.400 0.064 0.000 2.359 63 D HA 0.326 4.966 4.640 0.000 0.000 0.230 63 D C 1.094 177.383 176.300 -0.018 0.000 1.118 63 D CA -0.469 53.549 54.000 0.030 0.000 0.844 63 D CB 1.640 42.471 40.800 0.053 0.000 1.059 63 D HN -0.026 nan 8.370 nan 0.000 0.493 64 V N 4.134 123.990 119.914 -0.096 0.000 2.490 64 V HA -0.215 3.905 4.120 0.000 0.000 0.250 64 V C 2.391 178.397 176.094 -0.147 0.000 1.061 64 V CA 2.075 64.234 62.300 -0.235 0.000 1.064 64 V CB -0.763 30.835 31.823 -0.376 0.000 0.670 64 V HN 0.688 nan 8.190 nan 0.000 0.461 65 A N -0.707 122.070 122.820 -0.072 0.000 1.969 65 A HA -0.210 4.110 4.320 0.000 0.000 0.218 65 A C 2.210 179.794 177.584 -0.000 0.000 1.169 65 A CA 1.424 53.440 52.037 -0.035 0.000 0.635 65 A CB -0.346 18.647 19.000 -0.013 0.000 0.810 65 A HN 0.619 nan 8.150 nan 0.000 0.445 66 Q N -0.407 119.410 119.800 0.027 0.000 2.172 66 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 66 Q C 2.021 178.066 176.000 0.075 0.000 0.964 66 Q CA 1.211 57.065 55.803 0.085 0.000 0.855 66 Q CB -0.290 28.514 28.738 0.109 0.000 0.918 66 Q HN 0.742 nan 8.270 nan 0.000 0.444 67 I N 1.099 121.694 120.570 0.041 0.000 2.142 67 I HA -0.276 3.894 4.170 0.000 0.000 0.240 67 I C 2.043 178.227 176.117 0.112 0.000 1.078 67 I CA 1.353 62.703 61.300 0.083 0.000 1.343 67 I CB -0.510 37.504 38.000 0.023 0.000 1.046 67 I HN 0.222 nan 8.210 nan 0.000 0.405 68 E N 1.247 121.446 120.200 -0.002 0.000 2.108 68 E HA -0.298 4.052 4.350 0.000 0.000 0.203 68 E C 2.273 178.870 176.600 -0.004 0.000 1.022 68 E CA 1.727 58.124 56.400 -0.005 0.000 0.823 68 E CB -0.328 29.341 29.700 -0.052 0.000 0.744 68 E HN 0.568 nan 8.360 nan 0.000 0.456 69 A N 0.907 123.698 122.820 -0.047 0.000 1.972 69 A HA -0.159 4.161 4.320 0.000 0.000 0.219 69 A C 2.163 179.442 177.584 -0.509 0.000 1.169 69 A CA 1.203 53.145 52.037 -0.159 0.000 0.635 69 A CB -0.437 18.553 19.000 -0.017 0.000 0.810 69 A HN 0.256 nan 8.150 nan 0.000 0.446 70 L N -2.009 118.938 121.223 -0.461 0.000 2.072 70 L HA 0.055 4.395 4.340 0.000 0.000 0.205 70 L C 2.034 178.685 176.870 -0.365 0.000 1.079 70 L CA 1.868 56.353 54.840 -0.592 0.000 0.752 70 L CB -0.637 41.279 42.059 -0.237 0.000 0.906 70 L HN 0.286 nan 8.230 nan 0.000 0.436 71 F N -0.045 119.783 119.950 -0.202 0.000 2.234 71 F HA 0.083 4.610 4.527 0.000 0.000 0.296 71 F C 2.537 178.273 175.800 -0.108 0.000 1.089 71 F CA 1.066 58.996 58.000 -0.118 0.000 1.343 71 F CB -1.083 37.863 39.000 -0.090 0.000 1.040 71 F HN 0.169 nan 8.300 nan 0.000 0.498 72 A N 0.463 123.305 122.820 0.037 0.000 1.892 72 A HA -0.218 4.102 4.320 0.000 0.000 0.218 72 A C 2.272 179.813 177.584 -0.072 0.000 1.188 72 A CA 1.729 53.751 52.037 -0.025 0.000 0.631 72 A CB -1.130 17.845 19.000 -0.042 0.000 0.822 72 A HN 0.398 nan 8.150 nan 0.000 0.447 73 L N -0.712 120.421 121.223 -0.149 0.000 2.083 73 L HA -0.129 4.211 4.340 0.000 0.000 0.209 73 L C 2.614 179.415 176.870 -0.115 0.000 1.083 73 L CA 2.309 57.066 54.840 -0.139 0.000 0.752 73 L CB -1.181 40.775 42.059 -0.171 0.000 0.899 73 L HN 0.421 nan 8.230 nan 0.000 0.433 74 A N 0.013 122.768 122.820 -0.108 0.000 1.873 74 A HA -0.225 4.095 4.320 0.000 0.000 0.215 74 A C 2.035 179.638 177.584 0.032 0.000 1.186 74 A CA 1.615 53.642 52.037 -0.016 0.000 0.616 74 A CB -0.441 18.503 19.000 -0.092 0.000 0.823 74 A HN 0.563 nan 8.150 nan 0.000 0.442 75 E N -0.524 119.684 120.200 0.014 0.000 2.047 75 E HA -0.128 4.222 4.350 0.000 0.000 0.191 75 E C 2.337 178.931 176.600 -0.009 0.000 0.987 75 E CA 1.017 57.435 56.400 0.030 0.000 0.799 75 E CB -0.157 29.567 29.700 0.039 0.000 0.752 75 E HN 0.455 nan 8.360 nan 0.000 0.449 76 R N 0.448 120.922 120.500 -0.044 0.000 2.096 76 R HA -0.157 4.183 4.340 0.000 0.000 0.235 76 R C 2.162 178.381 176.300 -0.136 0.000 1.127 76 R CA 1.274 57.332 56.100 -0.070 0.000 0.968 76 R CB -0.055 30.206 30.300 -0.066 0.000 0.861 76 R HN 0.075 nan 8.270 nan 0.000 0.440 77 E N -0.522 119.545 120.200 -0.223 0.000 2.076 77 E HA -0.079 4.271 4.350 0.000 0.000 0.190 77 E C 0.629 176.845 176.600 -0.640 0.000 0.979 77 E CA 1.257 57.355 56.400 -0.503 0.000 0.807 77 E CB 0.207 29.479 29.700 -0.712 0.000 0.761 77 E HN 0.191 nan 8.360 nan 0.000 0.454 78 F N -2.434 117.503 119.950 -0.021 0.000 2.817 78 F HA 0.412 4.939 4.527 0.000 0.000 0.333 78 F C 1.393 177.186 175.800 -0.012 0.000 1.085 78 F CA 0.306 58.296 58.000 -0.017 0.000 1.170 78 F CB 1.394 40.381 39.000 -0.022 0.000 1.066 78 F HN 0.149 nan 8.300 nan 0.000 0.564 79 G N 0.151 109.031 108.800 0.134 0.000 2.176 79 G HA2 0.193 4.153 3.960 0.000 0.000 0.232 79 G HA3 0.193 4.153 3.960 0.000 0.000 0.232 79 G C 0.507 175.460 174.900 0.089 0.000 0.986 79 G CA -0.052 45.100 45.100 0.086 0.000 0.643 79 G HN 1.120 nan 8.290 nan 0.000 0.522 80 G N -2.315 106.554 108.800 0.117 0.000 2.350 80 G HA2 0.498 4.458 3.960 0.000 0.000 0.304 80 G HA3 0.498 4.458 3.960 0.000 0.000 0.304 80 G C -1.059 173.899 174.900 0.097 0.000 1.421 80 G CA 0.122 45.282 45.100 0.101 0.000 0.934 80 G HN 1.272 nan 8.290 nan 0.000 0.632 81 V N 1.708 121.679 119.914 0.095 0.000 2.383 81 V HA 0.315 4.436 4.120 0.000 0.000 0.275 81 V C 0.441 176.594 176.094 0.098 0.000 1.036 81 V CA -0.150 62.193 62.300 0.072 0.000 0.889 81 V CB 1.405 33.270 31.823 0.070 0.000 0.985 81 V HN 0.772 nan 8.190 nan 0.000 0.459 82 D N 3.921 124.381 120.400 0.100 0.000 2.201 82 D HA 0.143 4.783 4.640 0.000 0.000 0.209 82 D C 0.472 176.896 176.300 0.208 0.000 0.961 82 D CA 1.285 55.406 54.000 0.202 0.000 0.861 82 D CB 0.733 41.663 40.800 0.217 0.000 0.997 82 D HN 0.413 nan 8.370 nan 0.000 0.486 83 I N 1.561 122.209 120.570 0.131 0.000 2.410 83 I HA 0.206 4.376 4.170 0.000 0.000 0.286 83 I C -1.029 175.107 176.117 0.032 0.000 1.009 83 I CA -0.848 60.502 61.300 0.083 0.000 1.111 83 I CB 2.407 40.467 38.000 0.099 0.000 1.262 83 I HN -0.182 nan 8.210 nan 0.000 0.443 84 L N 8.574 129.811 121.223 0.023 0.000 2.305 84 L HA 0.584 4.924 4.340 0.000 0.000 0.284 84 L C -0.823 176.056 176.870 0.014 0.000 1.013 84 L CA -0.391 54.469 54.840 0.034 0.000 0.819 84 L CB 1.632 43.745 42.059 0.090 0.000 1.227 84 L HN 0.311 nan 8.230 nan 0.000 0.417 85 V N 5.214 125.134 119.914 0.010 0.000 2.334 85 V HA 0.448 4.568 4.120 0.000 0.000 0.281 85 V C -0.236 175.869 176.094 0.018 0.000 1.016 85 V CA -0.742 61.562 62.300 0.007 0.000 0.832 85 V CB 1.059 32.886 31.823 0.006 0.000 0.999 85 V HN 0.695 nan 8.190 nan 0.000 0.439 86 N N 4.048 122.760 118.700 0.019 0.000 2.469 86 N HA 0.168 4.909 4.740 0.000 0.000 0.239 86 N C 0.614 176.135 175.510 0.018 0.000 1.053 86 N CA 0.059 53.127 53.050 0.029 0.000 0.937 86 N CB 1.311 39.814 38.487 0.027 0.000 1.163 86 N HN 0.823 nan 8.380 nan 0.000 0.509 87 N N 1.531 120.245 118.700 0.024 0.000 2.474 87 N HA 0.086 4.826 4.740 0.000 0.000 0.224 87 N C 0.158 175.691 175.510 0.040 0.000 1.092 87 N CA -0.184 52.883 53.050 0.027 0.000 0.844 87 N CB 0.268 38.770 38.487 0.025 0.000 1.381 87 N HN 0.391 nan 8.380 nan 0.000 0.458 88 A N -0.157 122.687 122.820 0.039 0.000 2.520 88 A HA 0.527 4.847 4.320 0.000 0.000 0.235 88 A C 0.571 178.202 177.584 0.079 0.000 1.065 88 A CA 0.663 52.732 52.037 0.053 0.000 0.764 88 A CB -0.385 18.636 19.000 0.034 0.000 1.002 88 A HN 0.471 nan 8.150 nan 0.000 0.502 89 G N -0.376 108.491 108.800 0.111 0.000 2.692 89 G HA2 0.679 4.639 3.960 0.000 0.000 0.291 89 G HA3 0.679 4.639 3.960 0.000 0.000 0.291 89 G C -0.966 174.036 174.900 0.169 0.000 1.423 89 G CA -0.120 45.076 45.100 0.161 0.000 0.843 89 G HN 1.535 nan 8.290 nan 0.000 0.486 90 I N -2.407 118.287 120.570 0.205 0.000 3.004 90 I HA 0.812 4.982 4.170 0.000 0.000 0.305 90 I C -1.219 174.999 176.117 0.169 0.000 1.312 90 I CA -1.233 60.160 61.300 0.155 0.000 0.992 90 I CB 2.452 40.536 38.000 0.140 0.000 1.282 90 I HN 0.556 nan 8.210 nan 0.000 0.449 91 Q N 2.538 122.382 119.800 0.073 0.000 2.433 91 Q HA 0.596 4.936 4.340 0.000 0.000 0.279 91 Q C -1.692 174.384 176.000 0.126 0.000 1.105 91 Q CA -0.468 55.336 55.803 0.001 0.000 0.815 91 Q CB 1.740 30.357 28.738 -0.202 0.000 1.403 91 Q HN 0.780 nan 8.270 nan 0.000 0.435 92 H N 1.366 120.457 119.070 0.035 0.000 3.038 92 H HA 0.552 5.108 4.556 0.000 0.000 0.362 92 H C -1.699 173.603 175.328 -0.042 0.000 1.167 92 H CA -0.510 55.511 56.048 -0.045 0.000 1.197 92 H CB 1.558 31.237 29.762 -0.138 0.000 1.840 92 H HN 0.475 nan 8.280 nan 0.000 0.540 93 V N 3.296 122.847 119.914 -0.604 0.000 2.378 93 V HA 0.723 4.843 4.120 0.000 0.000 0.288 93 V C -0.279 175.588 176.094 -0.378 0.000 1.016 93 V CA -0.197 61.930 62.300 -0.289 0.000 0.840 93 V CB 0.767 32.497 31.823 -0.156 0.000 0.994 93 V HN 0.846 nan 8.190 nan 0.000 0.431 94 A N 6.560 129.320 122.820 -0.101 0.000 2.604 94 A HA 0.918 5.238 4.320 0.000 0.000 0.295 94 A C -3.211 174.498 177.584 0.208 0.000 1.067 94 A CA -1.506 50.524 52.037 -0.012 0.000 0.683 94 A CB 1.941 20.877 19.000 -0.107 0.000 1.281 94 A HN 0.572 nan 8.150 nan 0.000 0.407 95 P HA 0.115 nan 4.420 nan 0.000 0.267 95 P C 1.233 178.685 177.300 0.253 0.000 1.200 95 P CA -0.063 63.140 63.100 0.171 0.000 0.772 95 P CB 0.733 32.495 31.700 0.104 0.000 0.855 96 V N 2.777 122.817 119.914 0.209 0.000 2.317 96 V HA -0.260 3.860 4.120 0.000 0.000 0.251 96 V C 1.944 178.126 176.094 0.147 0.000 1.065 96 V CA 2.515 64.917 62.300 0.170 0.000 1.049 96 V CB -0.882 30.969 31.823 0.046 0.000 0.651 96 V HN 0.729 nan 8.190 nan 0.000 0.450 97 E N -0.850 119.409 120.200 0.098 0.000 2.482 97 E HA -0.191 4.159 4.350 0.000 0.000 0.196 97 E C 1.564 178.216 176.600 0.086 0.000 1.047 97 E CA 0.850 57.289 56.400 0.065 0.000 0.869 97 E CB 0.000 29.720 29.700 0.033 0.000 0.836 97 E HN 0.708 nan 8.360 nan 0.000 0.520 98 Q N -0.315 119.562 119.800 0.129 0.000 2.171 98 Q HA 0.279 4.619 4.340 0.000 0.000 0.218 98 Q C -0.873 175.217 176.000 0.150 0.000 0.822 98 Q CA -0.359 55.510 55.803 0.110 0.000 0.987 98 Q CB 0.388 29.172 28.738 0.078 0.000 1.144 98 Q HN 0.150 nan 8.270 nan 0.000 0.494 99 F N 2.393 122.396 119.950 0.089 0.000 2.472 99 F HA 0.275 4.802 4.527 0.000 0.000 0.364 99 F C -1.950 173.908 175.800 0.096 0.000 1.090 99 F CA -2.486 55.599 58.000 0.143 0.000 1.188 99 F CB 0.765 39.868 39.000 0.172 0.000 1.105 99 F HN -0.032 nan 8.300 nan 0.000 0.536 100 P HA 0.009 nan 4.420 nan 0.000 0.271 100 P C 0.276 177.695 177.300 0.199 0.000 1.216 100 P CA -0.314 62.814 63.100 0.046 0.000 0.771 100 P CB 0.713 32.326 31.700 -0.146 0.000 0.864 101 L N 2.801 124.114 121.223 0.150 0.000 2.156 101 L HA -0.120 4.220 4.340 0.000 0.000 0.208 101 L C 2.105 179.102 176.870 0.212 0.000 1.095 101 L CA 1.695 56.643 54.840 0.180 0.000 0.770 101 L CB -1.627 40.483 42.059 0.084 0.000 0.914 101 L HN 0.527 nan 8.230 nan 0.000 0.439 102 E N -1.444 118.832 120.200 0.127 0.000 2.150 102 E HA -0.175 4.175 4.350 0.000 0.000 0.193 102 E C 2.232 178.903 176.600 0.117 0.000 0.985 102 E CA 1.302 57.764 56.400 0.103 0.000 0.814 102 E CB -0.367 29.360 29.700 0.044 0.000 0.752 102 E HN 0.298 nan 8.360 nan 0.000 0.466 103 S N 0.689 116.453 115.700 0.106 0.000 2.357 103 S HA -0.167 4.303 4.470 0.000 0.000 0.221 103 S C 1.584 176.392 174.600 0.346 0.000 1.031 103 S CA 0.871 59.127 58.200 0.094 0.000 0.982 103 S CB -0.692 62.363 63.200 -0.241 0.000 0.853 103 S HN 0.659 nan 8.310 nan 0.000 0.458 104 W N 2.445 123.951 121.300 0.343 0.000 2.302 104 W HA -0.222 4.438 4.660 -0.000 0.000 0.320 104 W C 1.325 177.905 176.519 0.103 0.000 1.241 104 W CA 2.277 59.739 57.345 0.194 0.000 1.264 104 W CB -0.866 28.643 29.460 0.081 0.000 1.154 104 W HN 0.364 nan 8.180 nan 0.000 0.483 105 D N 0.330 120.896 120.400 0.276 0.000 2.117 105 D HA -0.197 4.443 4.640 0.000 0.000 0.197 105 D C 1.898 178.218 176.300 0.035 0.000 0.987 105 D CA 2.067 56.155 54.000 0.147 0.000 0.829 105 D CB -0.417 40.499 40.800 0.194 0.000 0.961 105 D HN 0.127 nan 8.370 nan 0.000 0.460 106 K N 1.036 121.469 120.400 0.055 0.000 2.031 106 K HA -0.004 4.316 4.320 0.000 0.000 0.205 106 K C 2.097 178.712 176.600 0.024 0.000 1.049 106 K CA 0.712 57.027 56.287 0.046 0.000 0.939 106 K CB -0.571 31.965 32.500 0.058 0.000 0.717 106 K HN 0.079 nan 8.250 nan 0.000 0.438 107 I N 0.934 121.514 120.570 0.017 0.000 2.151 107 I HA -0.314 3.856 4.170 0.000 0.000 0.243 107 I C 1.968 178.004 176.117 -0.135 0.000 1.080 107 I CA 0.986 62.279 61.300 -0.011 0.000 1.339 107 I CB -0.385 37.638 38.000 0.039 0.000 1.039 107 I HN 0.165 nan 8.210 nan 0.000 0.409 108 I N 1.023 121.423 120.570 -0.285 0.000 2.179 108 I HA -0.267 3.903 4.170 0.000 0.000 0.242 108 I C 2.902 178.952 176.117 -0.111 0.000 1.088 108 I CA 1.796 62.918 61.300 -0.296 0.000 1.357 108 I CB -1.647 36.105 38.000 -0.413 0.000 1.051 108 I HN 0.203 nan 8.210 nan 0.000 0.409 109 A N 0.768 123.565 122.820 -0.039 0.000 1.883 109 A HA -0.204 4.116 4.320 0.000 0.000 0.217 109 A C 2.317 179.939 177.584 0.063 0.000 1.186 109 A CA 1.549 53.611 52.037 0.043 0.000 0.624 109 A CB -0.790 18.249 19.000 0.065 0.000 0.822 109 A HN 0.375 nan 8.150 nan 0.000 0.444 110 L N 0.056 121.309 121.223 0.050 0.000 2.102 110 L HA -0.008 4.332 4.340 0.000 0.000 0.202 110 L C 1.650 178.548 176.870 0.047 0.000 1.076 110 L CA 1.900 56.784 54.840 0.073 0.000 0.761 110 L CB -1.439 40.678 42.059 0.096 0.000 0.921 110 L HN 0.414 nan 8.230 nan 0.000 0.444 111 N N -0.474 118.230 118.700 0.007 0.000 2.354 111 N HA -0.111 4.629 4.740 0.000 0.000 0.179 111 N C 1.630 177.098 175.510 -0.070 0.000 1.021 111 N CA 0.979 54.005 53.050 -0.039 0.000 0.887 111 N CB 0.671 39.099 38.487 -0.099 0.000 0.974 111 N HN 0.260 nan 8.380 nan 0.000 0.437 112 L N 0.224 121.406 121.223 -0.069 0.000 2.488 112 L HA 0.246 4.586 4.340 0.000 0.000 0.186 112 L C 2.030 178.888 176.870 -0.019 0.000 1.124 112 L CA 1.239 56.037 54.840 -0.070 0.000 0.838 112 L CB -0.716 41.274 42.059 -0.116 0.000 1.107 112 L HN -0.186 nan 8.230 nan 0.000 0.494 113 S N 0.468 116.172 115.700 0.007 0.000 2.383 113 S HA -0.033 4.437 4.470 0.000 0.000 0.227 113 S C 2.053 176.724 174.600 0.117 0.000 1.026 113 S CA 0.949 59.177 58.200 0.047 0.000 0.981 113 S CB -0.549 62.719 63.200 0.113 0.000 0.818 113 S HN 0.587 nan 8.310 nan 0.000 0.472 114 A N 1.423 124.345 122.820 0.171 0.000 1.948 114 A HA -0.107 4.213 4.320 0.000 0.000 0.220 114 A C 2.294 179.935 177.584 0.095 0.000 1.177 114 A CA 1.719 53.865 52.037 0.182 0.000 0.636 114 A CB -0.956 18.122 19.000 0.129 0.000 0.815 114 A HN 0.367 nan 8.150 nan 0.000 0.449 115 V N -1.106 118.839 119.914 0.051 0.000 2.307 115 V HA -0.233 3.887 4.120 0.000 0.000 0.245 115 V C 2.297 178.393 176.094 0.003 0.000 1.045 115 V CA 2.049 64.364 62.300 0.025 0.000 1.024 115 V CB -1.086 30.741 31.823 0.008 0.000 0.651 115 V HN 0.689 nan 8.190 nan 0.000 0.449 116 F N 0.915 120.763 119.950 -0.170 0.000 2.134 116 F HA -0.176 4.351 4.527 0.000 0.000 0.299 116 F C 2.506 178.153 175.800 -0.254 0.000 1.097 116 F CA 1.852 59.709 58.000 -0.238 0.000 1.264 116 F CB -0.604 38.199 39.000 -0.329 0.000 1.001 116 F HN 0.246 nan 8.300 nan 0.000 0.479 117 H N 0.018 118.858 119.070 -0.383 0.000 2.299 117 H HA 0.010 4.566 4.556 0.000 0.000 0.302 117 H C 2.592 177.607 175.328 -0.522 0.000 1.078 117 H CA 1.292 57.006 56.048 -0.556 0.000 1.323 117 H CB -1.246 28.348 29.762 -0.280 0.000 1.381 117 H HN 0.431 nan 8.280 nan 0.000 0.498 118 G N 0.591 109.262 108.800 -0.215 0.000 2.529 118 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 118 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 118 G C 1.836 176.544 174.900 -0.321 0.000 1.177 118 G CA 1.987 46.925 45.100 -0.271 0.000 0.773 118 G HN 0.369 nan 8.290 nan 0.000 0.573 119 T N 1.061 115.496 114.554 -0.199 0.000 2.635 119 T HA -0.213 4.138 4.350 0.000 0.000 0.267 119 T C 2.378 176.931 174.700 -0.245 0.000 1.040 119 T CA 1.857 63.857 62.100 -0.167 0.000 1.156 119 T CB -0.250 68.556 68.868 -0.103 0.000 0.863 119 T HN 0.635 nan 8.240 nan 0.000 0.430 120 R N 1.222 121.495 120.500 -0.378 0.000 2.148 120 R HA 0.071 4.411 4.340 0.000 0.000 0.227 120 R C 2.170 178.269 176.300 -0.336 0.000 1.103 120 R CA 1.163 57.047 56.100 -0.359 0.000 0.983 120 R CB -0.625 29.353 30.300 -0.537 0.000 0.874 120 R HN 0.354 nan 8.270 nan 0.000 0.451 121 L N 0.401 121.336 121.223 -0.479 0.000 2.240 121 L HA 0.124 4.464 4.340 0.000 0.000 0.211 121 L C 2.584 179.270 176.870 -0.307 0.000 1.106 121 L CA 0.928 55.464 54.840 -0.507 0.000 0.793 121 L CB -0.181 41.324 42.059 -0.924 0.000 0.927 121 L HN 0.335 nan 8.230 nan 0.000 0.446 122 A N -0.569 122.117 122.820 -0.222 0.000 2.044 122 A HA -0.017 4.303 4.320 0.000 0.000 0.213 122 A C 2.058 179.640 177.584 -0.005 0.000 1.169 122 A CA 0.277 52.332 52.037 0.031 0.000 0.724 122 A CB -0.264 18.839 19.000 0.171 0.000 0.840 122 A HN 0.213 nan 8.150 nan 0.000 0.463 123 L N 0.864 122.051 121.223 -0.060 0.000 1.990 123 L HA -0.074 4.266 4.340 0.000 0.000 0.213 123 L C -0.764 176.087 176.870 -0.033 0.000 1.072 123 L CA 2.518 57.327 54.840 -0.052 0.000 0.755 123 L CB -1.452 40.565 42.059 -0.069 0.000 0.889 123 L HN 0.138 nan 8.230 nan 0.000 0.432 124 P HA -0.123 nan 4.420 nan 0.000 0.216 124 P C 1.611 178.911 177.300 -0.000 0.000 1.153 124 P CA 1.851 64.939 63.100 -0.021 0.000 0.858 124 P CB -0.374 31.309 31.700 -0.028 0.000 0.789 125 G N -0.912 107.896 108.800 0.013 0.000 2.418 125 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 125 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 125 G C 1.461 176.389 174.900 0.048 0.000 1.158 125 G CA 0.933 46.054 45.100 0.036 0.000 0.771 125 G HN 0.206 nan 8.290 nan 0.000 0.545 126 M N -0.062 119.563 119.600 0.042 0.000 2.117 126 M HA -0.003 4.477 4.480 0.000 0.000 0.262 126 M C 2.773 179.089 176.300 0.027 0.000 1.065 126 M CA 1.199 56.525 55.300 0.044 0.000 1.114 126 M CB -0.234 32.365 32.600 -0.001 0.000 1.361 126 M HN 0.119 nan 8.290 nan 0.000 0.408 127 R N 0.270 120.772 120.500 0.003 0.000 2.073 127 R HA -0.096 4.244 4.340 0.000 0.000 0.234 127 R C 2.366 178.678 176.300 0.019 0.000 1.134 127 R CA 1.631 57.731 56.100 0.000 0.000 0.952 127 R CB -0.721 29.572 30.300 -0.012 0.000 0.850 127 R HN 0.383 nan 8.270 nan 0.000 0.433 128 A N 1.140 123.974 122.820 0.023 0.000 1.972 128 A HA -0.147 4.173 4.320 0.000 0.000 0.219 128 A C 1.926 179.535 177.584 0.041 0.000 1.169 128 A CA 1.221 53.274 52.037 0.026 0.000 0.635 128 A CB -0.254 18.759 19.000 0.022 0.000 0.810 128 A HN 0.222 nan 8.150 nan 0.000 0.446 129 R N -1.620 118.918 120.500 0.062 0.000 2.317 129 R HA 0.066 4.406 4.340 0.000 0.000 0.208 129 R C 0.359 176.728 176.300 0.115 0.000 0.914 129 R CA 0.394 56.543 56.100 0.082 0.000 1.060 129 R CB -0.070 30.289 30.300 0.098 0.000 1.015 129 R HN 0.578 nan 8.270 nan 0.000 0.498 130 N N -0.257 118.502 118.700 0.099 0.000 2.740 130 N HA -0.229 4.511 4.740 0.000 0.000 0.248 130 N C -1.766 173.867 175.510 0.205 0.000 1.062 130 N CA 0.980 54.092 53.050 0.103 0.000 0.704 130 N CB -0.716 37.818 38.487 0.078 0.000 0.968 130 N HN 0.449 nan 8.380 nan 0.000 0.547 131 W N -0.961 120.326 121.300 -0.021 0.000 3.954 131 W HA 0.548 5.208 4.660 0.000 0.000 0.268 131 W C -0.670 175.832 176.519 -0.028 0.000 1.285 131 W CA 0.173 57.502 57.345 -0.028 0.000 1.240 131 W CB 0.638 30.081 29.460 -0.029 0.000 1.247 131 W HN 0.485 nan 8.180 nan 0.000 0.553 132 G N 3.750 112.076 108.800 -0.790 0.000 2.556 132 G HA2 0.634 4.594 3.960 0.000 0.000 0.294 132 G HA3 0.634 4.594 3.960 0.000 0.000 0.294 132 G C -2.224 172.175 174.900 -0.835 0.000 1.516 132 G CA -1.175 43.583 45.100 -0.571 0.000 0.824 132 G HN 0.262 nan 8.290 nan 0.000 0.535 133 R N 0.410 120.612 120.500 -0.497 0.000 2.538 133 R HA 0.534 4.874 4.340 0.000 0.000 0.292 133 R C -1.122 175.075 176.300 -0.170 0.000 1.008 133 R CA -0.689 55.195 56.100 -0.360 0.000 0.896 133 R CB 1.912 32.040 30.300 -0.287 0.000 1.187 133 R HN 0.515 nan 8.270 nan 0.000 0.440 134 I N 4.372 124.849 120.570 -0.156 0.000 2.436 134 I HA 0.440 4.610 4.170 0.000 0.000 0.289 134 I C -0.506 175.552 176.117 -0.098 0.000 1.010 134 I CA -0.846 60.398 61.300 -0.093 0.000 1.098 134 I CB 1.718 39.670 38.000 -0.080 0.000 1.266 134 I HN 0.375 nan 8.210 nan 0.000 0.434 135 I N 5.700 126.231 120.570 -0.066 0.000 2.439 135 I HA 0.278 4.448 4.170 0.000 0.000 0.285 135 I C -0.477 175.614 176.117 -0.044 0.000 1.021 135 I CA -0.210 61.048 61.300 -0.069 0.000 1.091 135 I CB 1.459 39.423 38.000 -0.059 0.000 1.242 135 I HN 0.453 nan 8.210 nan 0.000 0.439 136 N N 6.706 125.373 118.700 -0.054 0.000 2.414 136 N HA 0.382 5.122 4.740 0.000 0.000 0.256 136 N C -0.750 174.739 175.510 -0.036 0.000 1.029 136 N CA -0.720 52.305 53.050 -0.040 0.000 0.948 136 N CB 1.114 39.571 38.487 -0.050 0.000 1.102 136 N HN 0.348 nan 8.380 nan 0.000 0.496 137 I N 2.717 123.277 120.570 -0.017 0.000 2.406 137 I HA 0.094 4.264 4.170 0.000 0.000 0.293 137 I C 1.061 177.161 176.117 -0.028 0.000 1.101 137 I CA 0.088 61.382 61.300 -0.009 0.000 1.334 137 I CB -0.714 37.295 38.000 0.014 0.000 1.421 137 I HN 0.611 nan 8.210 nan 0.000 0.513 138 A N 5.144 127.934 122.820 -0.050 0.000 3.750 138 A HA 0.751 5.071 4.320 0.000 0.000 0.188 138 A C 0.496 178.029 177.584 -0.085 0.000 1.870 138 A CA 0.085 52.067 52.037 -0.092 0.000 1.748 138 A CB 0.491 19.423 19.000 -0.114 0.000 1.266 138 A HN 0.593 nan 8.150 nan 0.000 0.382 139 S N -3.415 112.213 115.700 -0.119 0.000 2.622 139 S HA 0.300 4.770 4.470 0.000 0.000 0.275 139 S C 0.510 174.960 174.600 -0.250 0.000 1.112 139 S CA 0.065 58.182 58.200 -0.138 0.000 0.837 139 S CB 0.744 63.931 63.200 -0.023 0.000 1.082 139 S HN 1.719 nan 8.310 nan 0.000 0.456 140 V N 1.355 120.995 119.914 -0.456 0.000 2.568 140 V HA -0.075 4.045 4.120 0.000 0.000 0.253 140 V C 1.743 177.528 176.094 -0.515 0.000 1.072 140 V CA 1.931 63.852 62.300 -0.633 0.000 1.084 140 V CB -1.164 29.893 31.823 -1.277 0.000 0.676 140 V HN 0.899 nan 8.190 nan 0.000 0.469 141 H N 1.130 120.044 119.070 -0.260 0.000 2.556 141 H HA 0.224 4.780 4.556 0.000 0.000 0.268 141 H C 2.168 177.470 175.328 -0.043 0.000 0.996 141 H CA 0.840 56.856 56.048 -0.053 0.000 1.157 141 H CB -0.073 29.747 29.762 0.096 0.000 1.355 141 H HN 0.616 nan 8.280 nan 0.000 0.597 142 G N -0.483 108.230 108.800 -0.145 0.000 2.985 142 G HA2 0.111 4.071 3.960 0.000 0.000 0.209 142 G HA3 0.111 4.071 3.960 0.000 0.000 0.209 142 G C 1.348 175.747 174.900 -0.834 0.000 1.165 142 G CA -0.040 44.833 45.100 -0.378 0.000 0.776 142 G HN 0.293 nan 8.290 nan 0.000 0.541 143 L N -0.608 120.320 121.223 -0.491 0.000 2.806 143 L HA 0.299 4.639 4.340 0.000 0.000 0.242 143 L C 0.459 177.333 176.870 0.007 0.000 1.068 143 L CA 0.033 54.683 54.840 -0.316 0.000 0.923 143 L CB 0.803 42.762 42.059 -0.167 0.000 1.364 143 L HN 0.094 nan 8.230 nan 0.000 0.511 144 V N -3.369 116.640 119.914 0.158 0.000 3.141 144 V HA 0.921 5.041 4.120 0.000 0.000 0.312 144 V C -0.076 176.278 176.094 0.434 0.000 1.157 144 V CA -0.564 61.912 62.300 0.293 0.000 1.041 144 V CB 1.171 33.139 31.823 0.242 0.000 1.071 144 V HN -0.006 nan 8.190 nan 0.000 0.441 145 G N 0.028 109.028 108.800 0.335 0.000 2.462 145 G HA2 0.666 4.626 3.960 0.000 0.000 0.319 145 G HA3 0.666 4.626 3.960 0.000 0.000 0.319 145 G C -0.660 174.459 174.900 0.365 0.000 1.171 145 G CA -0.513 44.757 45.100 0.284 0.000 0.920 145 G HN 0.989 nan 8.290 nan 0.000 0.499 146 S N -1.231 114.611 115.700 0.236 0.000 2.569 146 S HA 0.640 5.110 4.470 0.000 0.000 0.280 146 S C 0.141 174.811 174.600 0.117 0.000 1.111 146 S CA -0.626 57.712 58.200 0.231 0.000 0.887 146 S CB 1.727 65.112 63.200 0.308 0.000 1.095 146 S HN 1.039 nan 8.310 nan 0.000 0.476 147 T N -0.382 114.244 114.554 0.120 0.000 2.926 147 T HA 0.491 4.841 4.350 0.000 0.000 0.307 147 T C 1.344 176.102 174.700 0.096 0.000 1.059 147 T CA 0.382 62.541 62.100 0.097 0.000 1.122 147 T CB 0.459 69.380 68.868 0.089 0.000 0.972 147 T HN 1.545 nan 8.240 nan 0.000 0.545 148 G N 2.077 110.947 108.800 0.117 0.000 2.199 148 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 148 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 148 G C 0.325 175.366 174.900 0.234 0.000 0.982 148 G CA 0.266 45.457 45.100 0.152 0.000 0.632 148 G HN 0.800 nan 8.290 nan 0.000 0.529 149 K N 0.322 120.820 120.400 0.162 0.000 3.045 149 K HA 0.641 4.961 4.320 0.000 0.000 0.211 149 K C 1.911 178.575 176.600 0.107 0.000 1.141 149 K CA 0.254 56.632 56.287 0.150 0.000 1.036 149 K CB 0.799 33.273 32.500 -0.045 0.000 0.851 149 K HN 0.340 nan 8.250 nan 0.000 0.462 150 A N 1.483 124.342 122.820 0.065 0.000 1.859 150 A HA -0.243 4.078 4.320 0.000 0.000 0.217 150 A C 2.325 179.850 177.584 -0.099 0.000 1.198 150 A CA 2.437 54.439 52.037 -0.059 0.000 0.629 150 A CB -0.547 18.362 19.000 -0.152 0.000 0.830 150 A HN 0.442 nan 8.150 nan 0.000 0.446 151 A N -2.248 120.365 122.820 -0.346 0.000 1.898 151 A HA -0.053 4.268 4.320 0.000 0.000 0.216 151 A C 2.180 179.596 177.584 -0.281 0.000 1.181 151 A CA 1.622 53.325 52.037 -0.558 0.000 0.620 151 A CB -0.789 17.919 19.000 -0.487 0.000 0.819 151 A HN 0.717 nan 8.150 nan 0.000 0.442 152 Y N 0.481 120.697 120.300 -0.139 0.000 2.114 152 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 152 Y C 2.435 178.290 175.900 -0.075 0.000 1.143 152 Y CA 2.108 60.156 58.100 -0.086 0.000 1.135 152 Y CB -0.208 38.231 38.460 -0.033 0.000 0.980 152 Y HN 0.076 nan 8.280 nan 0.000 0.499 153 V N 0.415 120.339 119.914 0.017 0.000 2.332 153 V HA -0.379 3.741 4.120 0.000 0.000 0.248 153 V C 2.586 178.663 176.094 -0.029 0.000 1.055 153 V CA 1.790 64.107 62.300 0.028 0.000 1.038 153 V CB -1.585 30.249 31.823 0.019 0.000 0.651 153 V HN 0.590 nan 8.190 nan 0.000 0.450 154 A N 0.030 122.775 122.820 -0.124 0.000 1.858 154 A HA -0.123 4.197 4.320 0.000 0.000 0.216 154 A C 2.470 179.965 177.584 -0.149 0.000 1.190 154 A CA 2.228 54.183 52.037 -0.136 0.000 0.617 154 A CB -0.972 17.953 19.000 -0.125 0.000 0.827 154 A HN 0.571 nan 8.150 nan 0.000 0.443 155 A N -0.220 122.446 122.820 -0.256 0.000 1.859 155 A HA -0.210 4.110 4.320 0.000 0.000 0.217 155 A C 2.109 179.571 177.584 -0.203 0.000 1.198 155 A CA 2.101 53.991 52.037 -0.244 0.000 0.629 155 A CB -0.474 18.351 19.000 -0.292 0.000 0.830 155 A HN 0.365 nan 8.150 nan 0.000 0.446 156 K N -0.731 119.499 120.400 -0.283 0.000 2.057 156 K HA -0.163 4.157 4.320 0.000 0.000 0.207 156 K C 1.840 178.372 176.600 -0.113 0.000 1.049 156 K CA 1.924 58.059 56.287 -0.254 0.000 0.931 156 K CB -0.841 31.418 32.500 -0.401 0.000 0.714 156 K HN 0.715 nan 8.250 nan 0.000 0.440 157 H N -0.023 118.964 119.070 -0.139 0.000 2.319 157 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 157 H C 2.149 177.425 175.328 -0.086 0.000 1.097 157 H CA 1.965 57.961 56.048 -0.086 0.000 1.285 157 H CB -0.706 29.024 29.762 -0.054 0.000 1.368 157 H HN 0.407 nan 8.280 nan 0.000 0.495 158 G N 0.024 108.837 108.800 0.021 0.000 2.476 158 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 158 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 158 G C 1.896 176.761 174.900 -0.059 0.000 1.164 158 G CA 1.534 46.613 45.100 -0.035 0.000 0.768 158 G HN 0.326 nan 8.290 nan 0.000 0.560 159 V N 0.495 120.362 119.914 -0.079 0.000 2.252 159 V HA -0.235 3.885 4.120 0.000 0.000 0.249 159 V C 3.042 179.089 176.094 -0.080 0.000 1.056 159 V CA 1.786 64.037 62.300 -0.081 0.000 1.022 159 V CB -0.767 30.996 31.823 -0.101 0.000 0.641 159 V HN 0.263 nan 8.190 nan 0.000 0.445 160 V N 0.768 120.624 119.914 -0.097 0.000 2.282 160 V HA -0.256 3.864 4.120 0.000 0.000 0.249 160 V C 2.569 178.621 176.094 -0.070 0.000 1.057 160 V CA 2.446 64.686 62.300 -0.099 0.000 1.032 160 V CB -1.378 30.356 31.823 -0.148 0.000 0.645 160 V HN 0.641 nan 8.190 nan 0.000 0.447 161 G N -0.643 108.124 108.800 -0.055 0.000 2.394 161 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 161 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 161 G C 1.550 176.423 174.900 -0.044 0.000 1.165 161 G CA 0.882 45.958 45.100 -0.041 0.000 0.784 161 G HN 0.446 nan 8.290 nan 0.000 0.535 162 L N 1.266 122.459 121.223 -0.049 0.000 2.079 162 L HA -0.019 4.321 4.340 0.000 0.000 0.210 162 L C 2.767 179.613 176.870 -0.041 0.000 1.081 162 L CA 2.509 57.323 54.840 -0.043 0.000 0.752 162 L CB -0.998 41.038 42.059 -0.037 0.000 0.896 162 L HN 0.169 nan 8.230 nan 0.000 0.433 163 T N -0.206 114.317 114.554 -0.052 0.000 2.720 163 T HA -0.208 4.142 4.350 0.000 0.000 0.268 163 T C 1.809 176.472 174.700 -0.061 0.000 1.037 163 T CA 1.937 64.000 62.100 -0.062 0.000 1.144 163 T CB -0.167 68.656 68.868 -0.076 0.000 0.864 163 T HN 0.419 nan 8.240 nan 0.000 0.444 164 K N 0.661 121.030 120.400 -0.052 0.000 2.009 164 K HA -0.058 4.262 4.320 0.000 0.000 0.210 164 K C 2.350 178.926 176.600 -0.040 0.000 1.049 164 K CA 1.101 57.362 56.287 -0.044 0.000 0.929 164 K CB -0.703 31.777 32.500 -0.033 0.000 0.714 164 K HN 0.120 nan 8.250 nan 0.000 0.440 165 V N 1.371 121.263 119.914 -0.036 0.000 2.252 165 V HA -0.261 3.859 4.120 0.000 0.000 0.249 165 V C 2.310 178.384 176.094 -0.033 0.000 1.056 165 V CA 1.812 64.093 62.300 -0.032 0.000 1.022 165 V CB -0.477 31.328 31.823 -0.030 0.000 0.641 165 V HN 0.125 nan 8.190 nan 0.000 0.445 166 V N 0.692 120.584 119.914 -0.036 0.000 2.453 166 V HA -0.106 4.014 4.120 0.000 0.000 0.247 166 V C 2.604 178.662 176.094 -0.059 0.000 1.048 166 V CA 1.899 64.174 62.300 -0.041 0.000 1.049 166 V CB -1.314 30.485 31.823 -0.040 0.000 0.672 166 V HN 0.616 nan 8.190 nan 0.000 0.457 167 G N -0.056 108.704 108.800 -0.066 0.000 2.422 167 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 167 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 167 G C 1.573 176.436 174.900 -0.061 0.000 1.146 167 G CA 0.782 45.836 45.100 -0.077 0.000 0.769 167 G HN 0.464 nan 8.290 nan 0.000 0.547 168 L N 0.099 121.294 121.223 -0.046 0.000 2.027 168 L HA -0.029 4.311 4.340 0.000 0.000 0.206 168 L C 2.841 179.689 176.870 -0.036 0.000 1.074 168 L CA 1.260 56.079 54.840 -0.036 0.000 0.745 168 L CB -0.443 41.600 42.059 -0.028 0.000 0.898 168 L HN 0.278 nan 8.230 nan 0.000 0.433 169 E N -0.503 119.676 120.200 -0.036 0.000 2.268 169 E HA -0.149 4.201 4.350 0.000 0.000 0.195 169 E C 1.618 178.194 176.600 -0.041 0.000 0.995 169 E CA 1.589 57.969 56.400 -0.032 0.000 0.836 169 E CB -0.055 29.630 29.700 -0.026 0.000 0.763 169 E HN 0.568 nan 8.360 nan 0.000 0.491 170 T N -2.636 111.886 114.554 -0.054 0.000 3.092 170 T HA 0.447 4.797 4.350 0.000 0.000 0.258 170 T C 1.769 176.428 174.700 -0.068 0.000 1.031 170 T CA 0.227 62.287 62.100 -0.066 0.000 0.925 170 T CB 0.595 69.409 68.868 -0.090 0.000 1.036 170 T HN 0.103 nan 8.240 nan 0.000 0.544 171 A N 2.820 125.606 122.820 -0.056 0.000 1.903 171 A HA -0.151 4.169 4.320 0.000 0.000 0.219 171 A C 2.461 180.018 177.584 -0.044 0.000 1.191 171 A CA 2.315 54.322 52.037 -0.050 0.000 0.638 171 A CB -1.572 17.406 19.000 -0.036 0.000 0.823 171 A HN 0.729 nan 8.150 nan 0.000 0.451 172 T N -1.703 112.829 114.554 -0.036 0.000 3.317 172 T HA 0.332 4.682 4.350 0.000 0.000 0.250 172 T C 0.527 175.208 174.700 -0.033 0.000 1.106 172 T CA 0.532 62.615 62.100 -0.029 0.000 0.986 172 T CB -0.860 67.996 68.868 -0.020 0.000 1.010 172 T HN 0.712 nan 8.240 nan 0.000 0.560 173 S N 0.333 116.003 115.700 -0.050 0.000 2.715 173 S HA 0.485 4.955 4.470 0.000 0.000 0.307 173 S C 0.369 174.922 174.600 -0.080 0.000 1.119 173 S CA -1.071 57.097 58.200 -0.054 0.000 0.937 173 S CB 1.086 64.249 63.200 -0.061 0.000 1.150 173 S HN 0.076 nan 8.310 nan 0.000 0.521 174 N N 0.249 118.900 118.700 -0.080 0.000 2.485 174 N HA 0.126 4.866 4.740 0.000 0.000 0.199 174 N C -0.464 174.838 175.510 -0.347 0.000 1.236 174 N CA 0.200 53.158 53.050 -0.153 0.000 0.852 174 N CB -0.305 38.166 38.487 -0.028 0.000 1.018 174 N HN 0.398 nan 8.380 nan 0.000 0.457 175 V N 0.940 120.695 119.914 -0.265 0.000 2.394 175 V HA 0.316 4.436 4.120 0.000 0.000 0.282 175 V C 0.589 176.522 176.094 -0.268 0.000 1.031 175 V CA -0.747 61.362 62.300 -0.318 0.000 0.881 175 V CB 1.378 33.078 31.823 -0.205 0.000 0.982 175 V HN 0.191 nan 8.190 nan 0.000 0.451 176 T N 1.311 115.672 114.554 -0.323 0.000 2.918 176 T HA 0.611 4.961 4.350 0.000 0.000 0.286 176 T C -0.645 173.925 174.700 -0.217 0.000 1.026 176 T CA -0.730 61.221 62.100 -0.247 0.000 1.031 176 T CB 1.699 70.412 68.868 -0.258 0.000 1.046 176 T HN 0.729 nan 8.240 nan 0.000 0.479 177 C N 3.718 122.912 119.300 -0.176 0.000 2.397 177 C HA 0.772 5.232 4.460 0.000 0.000 0.325 177 C C -1.007 173.884 174.990 -0.166 0.000 1.201 177 C CA -0.439 58.488 59.018 -0.152 0.000 1.377 177 C CB -0.333 27.339 27.740 -0.113 0.000 2.038 177 C HN 0.982 nan 8.230 nan 0.000 0.457 178 N N 2.549 121.139 118.700 -0.184 0.000 2.571 178 N HA 0.795 5.535 4.740 0.000 0.000 0.273 178 N C -1.085 174.323 175.510 -0.169 0.000 1.340 178 N CA -0.386 52.532 53.050 -0.221 0.000 0.789 178 N CB 2.208 40.475 38.487 -0.366 0.000 1.514 178 N HN 0.845 nan 8.380 nan 0.000 0.499 179 A N 0.465 123.188 122.820 -0.162 0.000 2.380 179 A HA 0.814 5.134 4.320 0.000 0.000 0.315 179 A C -0.756 176.783 177.584 -0.076 0.000 1.101 179 A CA -0.550 51.425 52.037 -0.103 0.000 0.771 179 A CB 0.837 19.786 19.000 -0.085 0.000 1.287 179 A HN 0.570 nan 8.150 nan 0.000 0.436 180 I N 0.397 120.949 120.570 -0.030 0.000 2.433 180 I HA 0.308 4.478 4.170 0.000 0.000 0.292 180 I C -0.949 175.172 176.117 0.006 0.000 1.001 180 I CA -0.407 60.910 61.300 0.027 0.000 1.119 180 I CB 1.959 39.989 38.000 0.050 0.000 1.289 180 I HN 0.543 nan 8.210 nan 0.000 0.438 181 C N 7.117 126.424 119.300 0.012 0.000 2.248 181 C HA 0.377 4.837 4.460 0.000 0.000 0.320 181 C C -2.329 172.625 174.990 -0.059 0.000 1.065 181 C CA -1.654 57.333 59.018 -0.052 0.000 1.558 181 C CB -0.544 27.143 27.740 -0.088 0.000 1.787 181 C HN 0.407 nan 8.230 nan 0.000 0.426 182 P HA 0.281 nan 4.420 nan 0.000 0.275 182 P C 0.557 177.775 177.300 -0.137 0.000 1.227 182 P CA 0.628 63.714 63.100 -0.023 0.000 0.781 182 P CB 0.921 32.642 31.700 0.035 0.000 0.906 183 G N 1.157 109.926 108.800 -0.052 0.000 2.935 183 G HA2 0.064 4.024 3.960 0.000 0.000 0.157 183 G HA3 0.064 4.024 3.960 0.000 0.000 0.157 183 G C -0.982 173.998 174.900 0.133 0.000 1.712 183 G CA -0.617 44.445 45.100 -0.063 0.000 1.071 183 G HN 0.410 nan 8.290 nan 0.000 0.539 184 W N -0.033 121.484 121.300 0.362 0.000 2.303 184 W HA 0.456 5.115 4.660 -0.000 0.000 0.318 184 W C -0.323 176.459 176.519 0.439 0.000 1.362 184 W CA -0.216 57.371 57.345 0.404 0.000 1.234 184 W CB 0.868 30.571 29.460 0.406 0.000 1.248 184 W HN 0.032 nan 8.180 nan 0.000 0.546 185 V N 6.026 126.298 119.914 0.596 0.000 2.540 185 V HA 0.179 4.299 4.120 0.000 0.000 0.302 185 V C -0.271 175.914 176.094 0.152 0.000 1.035 185 V CA -1.325 61.190 62.300 0.358 0.000 0.873 185 V CB 1.550 33.478 31.823 0.176 0.000 0.992 185 V HN 0.215 nan 8.190 nan 0.000 0.428 186 L N 6.222 127.319 121.223 -0.210 0.000 2.704 186 L HA 0.262 4.603 4.340 0.000 0.000 0.279 186 L C 0.820 177.568 176.870 -0.203 0.000 1.147 186 L CA 0.869 55.377 54.840 -0.555 0.000 0.994 186 L CB -0.177 41.500 42.059 -0.636 0.000 1.332 186 L HN 0.975 nan 8.230 nan 0.000 0.471 187 T N 2.638 117.122 114.554 -0.118 0.000 2.944 187 T HA 0.496 4.846 4.350 0.000 0.000 0.284 187 T C -1.628 173.045 174.700 -0.046 0.000 1.010 187 T CA -1.631 60.444 62.100 -0.041 0.000 1.025 187 T CB 1.231 70.108 68.868 0.015 0.000 1.079 187 T HN 0.400 nan 8.240 nan 0.000 0.516 188 P HA -0.117 nan 4.420 nan 0.000 0.217 188 P C 1.510 178.815 177.300 0.007 0.000 1.148 188 P CA 0.609 63.704 63.100 -0.009 0.000 0.828 188 P CB 0.096 31.799 31.700 0.006 0.000 0.783 189 L N -0.672 120.565 121.223 0.023 0.000 2.179 189 L HA -0.041 4.299 4.340 0.000 0.000 0.208 189 L C 2.507 179.415 176.870 0.064 0.000 1.096 189 L CA 1.213 56.079 54.840 0.042 0.000 0.779 189 L CB -0.856 41.232 42.059 0.048 0.000 0.922 189 L HN -0.248 nan 8.230 nan 0.000 0.443 190 V N -0.820 119.136 119.914 0.070 0.000 2.270 190 V HA -0.284 3.836 4.120 0.000 0.000 0.245 190 V C 2.520 178.639 176.094 0.041 0.000 1.043 190 V CA 1.670 64.040 62.300 0.116 0.000 1.014 190 V CB -0.558 31.343 31.823 0.130 0.000 0.645 190 V HN 0.476 nan 8.190 nan 0.000 0.447 191 Q N 0.478 120.256 119.800 -0.037 0.000 2.133 191 Q HA -0.279 4.061 4.340 0.000 0.000 0.208 191 Q C 2.079 178.083 176.000 0.006 0.000 0.991 191 Q CA 2.102 57.884 55.803 -0.034 0.000 0.867 191 Q CB -0.346 28.361 28.738 -0.052 0.000 0.911 191 Q HN 0.462 nan 8.270 nan 0.000 0.417 192 K N -0.229 120.181 120.400 0.018 0.000 2.057 192 K HA -0.070 4.250 4.320 0.000 0.000 0.206 192 K C 2.054 178.677 176.600 0.038 0.000 1.050 192 K CA 1.475 57.777 56.287 0.025 0.000 0.935 192 K CB -0.112 32.404 32.500 0.027 0.000 0.715 192 K HN 0.344 nan 8.250 nan 0.000 0.439 193 Q N -0.045 119.790 119.800 0.059 0.000 2.045 193 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 193 Q C 2.107 178.144 176.000 0.062 0.000 0.991 193 Q CA 2.021 57.869 55.803 0.076 0.000 0.851 193 Q CB -0.330 28.485 28.738 0.128 0.000 0.911 193 Q HN 0.293 nan 8.270 nan 0.000 0.418 194 I N 1.073 121.681 120.570 0.062 0.000 2.053 194 I HA -0.289 3.882 4.170 0.000 0.000 0.236 194 I C 0.823 176.959 176.117 0.032 0.000 1.038 194 I CA 0.933 62.264 61.300 0.052 0.000 1.304 194 I CB -0.497 37.539 38.000 0.059 0.000 1.023 194 I HN 0.235 nan 8.210 nan 0.000 0.395 204 P HA 0.057 nan 4.420 nan 0.000 0.226 204 P C 1.289 178.573 177.300 -0.026 0.000 1.153 204 P CA 0.664 63.759 63.100 -0.009 0.000 0.777 204 P CB 0.303 32.007 31.700 0.006 0.000 0.794 205 L N -1.026 120.156 121.223 -0.068 0.000 2.056 205 L HA -0.170 4.170 4.340 0.000 0.000 0.207 205 L C 2.603 179.341 176.870 -0.220 0.000 1.078 205 L CA 1.231 55.978 54.840 -0.155 0.000 0.749 205 L CB -0.929 41.019 42.059 -0.185 0.000 0.901 205 L HN -0.071 nan 8.230 nan 0.000 0.433 206 Q N 0.395 120.111 119.800 -0.141 0.000 2.119 206 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 206 Q C 2.214 178.181 176.000 -0.055 0.000 0.972 206 Q CA 1.826 57.571 55.803 -0.097 0.000 0.847 206 Q CB -0.321 28.382 28.738 -0.058 0.000 0.903 206 Q HN 0.430 nan 8.270 nan 0.000 0.433 207 A N 0.408 123.202 122.820 -0.044 0.000 1.865 207 A HA -0.297 4.024 4.320 0.000 0.000 0.217 207 A C 2.086 179.646 177.584 -0.040 0.000 1.191 207 A CA 1.967 53.989 52.037 -0.024 0.000 0.623 207 A CB -0.879 18.122 19.000 0.001 0.000 0.826 207 A HN 0.592 nan 8.150 nan 0.000 0.444 208 Q N -1.502 118.279 119.800 -0.032 0.000 2.061 208 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 208 Q C 2.023 177.947 176.000 -0.126 0.000 0.984 208 Q CA 2.149 57.915 55.803 -0.062 0.000 0.846 208 Q CB -0.267 28.466 28.738 -0.008 0.000 0.902 208 Q HN 0.759 nan 8.270 nan 0.000 0.421 209 H N 0.685 119.626 119.070 -0.214 0.000 2.357 209 H HA -0.084 4.472 4.556 0.000 0.000 0.301 209 H C 1.673 176.873 175.328 -0.214 0.000 1.082 209 H CA 1.513 57.429 56.048 -0.219 0.000 1.342 209 H CB -0.332 29.343 29.762 -0.145 0.000 1.389 209 H HN 0.413 nan 8.280 nan 0.000 0.511 210 D N 0.118 120.498 120.400 -0.034 0.000 2.116 210 D HA -0.143 4.497 4.640 0.000 0.000 0.193 210 D C 2.271 178.484 176.300 -0.145 0.000 0.998 210 D CA 0.620 54.577 54.000 -0.072 0.000 0.836 210 D CB -0.300 40.475 40.800 -0.043 0.000 0.951 210 D HN 0.122 nan 8.370 nan 0.000 0.449 211 L N 0.258 121.339 121.223 -0.236 0.000 2.042 211 L HA -0.100 4.240 4.340 0.000 0.000 0.210 211 L C 2.313 178.769 176.870 -0.690 0.000 1.076 211 L CA 1.378 55.941 54.840 -0.461 0.000 0.749 211 L CB -0.855 40.811 42.059 -0.655 0.000 0.893 211 L HN 0.153 nan 8.230 nan 0.000 0.432 212 L N -2.212 118.604 121.223 -0.677 0.000 2.408 212 L HA 0.102 4.442 4.340 0.000 0.000 0.215 212 L C 2.542 179.187 176.870 -0.376 0.000 1.081 212 L CA 0.713 55.157 54.840 -0.660 0.000 0.840 212 L CB -0.855 40.803 42.059 -0.668 0.000 1.002 212 L HN 0.148 nan 8.230 nan 0.000 0.468 213 A N 1.221 123.851 122.820 -0.315 0.000 1.903 213 A HA -0.312 4.008 4.320 0.000 0.000 0.219 213 A C 2.265 179.722 177.584 -0.211 0.000 1.191 213 A CA 2.463 54.346 52.037 -0.257 0.000 0.638 213 A CB -0.573 18.311 19.000 -0.194 0.000 0.823 213 A HN 0.556 nan 8.150 nan 0.000 0.451 214 E N -1.047 119.045 120.200 -0.179 0.000 2.047 214 E HA -0.196 4.154 4.350 0.000 0.000 0.191 214 E C 1.660 178.099 176.600 -0.268 0.000 0.987 214 E CA 1.354 57.656 56.400 -0.164 0.000 0.799 214 E CB -0.027 29.615 29.700 -0.097 0.000 0.752 214 E HN 0.420 nan 8.360 nan 0.000 0.449 215 K N -0.232 119.935 120.400 -0.387 0.000 2.335 215 K HA 0.077 4.397 4.320 0.000 0.000 0.195 215 K C 0.440 176.569 176.600 -0.786 0.000 1.058 215 K CA 0.229 56.010 56.287 -0.843 0.000 0.988 215 K CB 0.582 32.193 32.500 -1.482 0.000 0.880 215 K HN 0.100 nan 8.250 nan 0.000 0.513 216 Q N 1.511 121.091 119.800 -0.367 0.000 2.508 216 Q HA 0.187 4.528 4.340 0.000 0.000 0.247 216 Q C -2.224 173.701 176.000 -0.126 0.000 1.047 216 Q CA -1.948 53.788 55.803 -0.113 0.000 0.783 216 Q CB 1.580 30.371 28.738 0.089 0.000 1.172 216 Q HN -0.170 nan 8.270 nan 0.000 0.515 217 P HA -0.213 nan 4.420 nan 0.000 0.218 217 P C 0.846 178.083 177.300 -0.105 0.000 1.146 217 P CA 1.437 64.473 63.100 -0.107 0.000 0.813 217 P CB 0.252 31.913 31.700 -0.065 0.000 0.778 218 S N -0.903 114.754 115.700 -0.071 0.000 2.522 218 S HA -0.037 4.433 4.470 0.000 0.000 0.227 218 S C 1.197 175.727 174.600 -0.116 0.000 0.986 218 S CA 0.315 58.476 58.200 -0.064 0.000 0.929 218 S CB -1.277 61.917 63.200 -0.011 0.000 0.769 218 S HN 0.114 nan 8.310 nan 0.000 0.529 219 L N -0.702 120.399 121.223 -0.203 0.000 4.179 219 L HA -0.221 4.120 4.340 0.000 0.000 0.418 219 L C 0.270 177.023 176.870 -0.195 0.000 1.168 219 L CA 0.364 55.001 54.840 -0.338 0.000 0.972 219 L CB -2.709 38.958 42.059 -0.654 0.000 2.005 219 L HN 0.593 nan 8.230 nan 0.000 0.935 220 A N -0.734 122.003 122.820 -0.138 0.000 2.414 220 A HA 0.806 5.126 4.320 0.000 0.000 0.306 220 A C -0.449 177.121 177.584 -0.023 0.000 1.054 220 A CA -0.444 51.557 52.037 -0.059 0.000 0.724 220 A CB 0.824 19.853 19.000 0.048 0.000 1.267 220 A HN 0.067 nan 8.150 nan 0.000 0.418 221 F N 1.167 121.198 119.950 0.135 0.000 2.459 221 F HA 0.331 4.858 4.527 0.000 0.000 0.346 221 F C 0.885 176.814 175.800 0.215 0.000 1.128 221 F CA 0.059 58.168 58.000 0.183 0.000 1.268 221 F CB 1.093 40.183 39.000 0.149 0.000 1.161 221 F HN 0.309 nan 8.300 nan 0.000 0.583 222 V N 1.701 121.903 119.914 0.480 0.000 2.715 222 V HA 0.177 4.297 4.120 0.000 0.000 0.299 222 V C 0.342 176.596 176.094 0.267 0.000 1.054 222 V CA -0.444 62.109 62.300 0.422 0.000 1.077 222 V CB 1.151 33.177 31.823 0.338 0.000 0.972 222 V HN 0.865 nan 8.190 nan 0.000 0.484 223 T N 2.247 116.822 114.554 0.035 0.000 2.925 223 T HA 0.431 4.781 4.350 0.000 0.000 0.285 223 T C -1.994 172.654 174.700 -0.087 0.000 1.021 223 T CA -2.139 59.858 62.100 -0.173 0.000 1.042 223 T CB 1.978 70.577 68.868 -0.450 0.000 1.037 223 T HN 0.381 nan 8.240 nan 0.000 0.481 224 P HA -0.135 nan 4.420 nan 0.000 0.216 224 P C 1.575 178.874 177.300 -0.001 0.000 1.150 224 P CA 0.986 64.086 63.100 -0.000 0.000 0.837 224 P CB 0.120 31.817 31.700 -0.005 0.000 0.786 225 E N -1.164 119.006 120.200 -0.051 0.000 2.110 225 E HA -0.231 4.119 4.350 0.000 0.000 0.193 225 E C 1.799 178.428 176.600 0.048 0.000 0.988 225 E CA 1.408 57.796 56.400 -0.020 0.000 0.804 225 E CB -1.605 28.074 29.700 -0.036 0.000 0.745 225 E HN 0.420 nan 8.360 nan 0.000 0.458 226 H N 1.199 120.307 119.070 0.062 0.000 2.353 226 H HA -0.027 4.529 4.556 0.000 0.000 0.298 226 H C 2.420 177.791 175.328 0.073 0.000 1.103 226 H CA 1.200 57.288 56.048 0.067 0.000 1.293 226 H CB -0.484 29.323 29.762 0.076 0.000 1.372 226 H HN 0.155 nan 8.280 nan 0.000 0.501 227 L N -0.500 120.833 121.223 0.183 0.000 2.072 227 L HA -0.017 4.323 4.340 0.000 0.000 0.205 227 L C 2.829 179.767 176.870 0.113 0.000 1.079 227 L CA 0.938 55.861 54.840 0.140 0.000 0.752 227 L CB -0.742 41.382 42.059 0.108 0.000 0.906 227 L HN 0.297 nan 8.230 nan 0.000 0.436 228 G N -0.247 108.607 108.800 0.090 0.000 2.440 228 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 228 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 228 G C 1.459 176.415 174.900 0.094 0.000 1.154 228 G CA 0.502 45.647 45.100 0.074 0.000 0.767 228 G HN 0.276 nan 8.290 nan 0.000 0.552 229 E N 0.194 120.463 120.200 0.114 0.000 2.110 229 E HA -0.035 4.315 4.350 0.000 0.000 0.193 229 E C 2.531 179.237 176.600 0.176 0.000 0.988 229 E CA 0.262 56.740 56.400 0.131 0.000 0.804 229 E CB -0.371 29.408 29.700 0.131 0.000 0.745 229 E HN 0.419 nan 8.360 nan 0.000 0.458 230 L N 0.660 121.992 121.223 0.180 0.000 2.017 230 L HA -0.168 4.172 4.340 0.000 0.000 0.208 230 L C 2.435 179.442 176.870 0.230 0.000 1.073 230 L CA 0.926 55.906 54.840 0.233 0.000 0.745 230 L CB -0.216 41.969 42.059 0.210 0.000 0.894 230 L HN 0.001 nan 8.230 nan 0.000 0.432 231 V N 0.044 120.045 119.914 0.144 0.000 2.282 231 V HA -0.345 3.775 4.120 0.000 0.000 0.249 231 V C 2.446 178.597 176.094 0.095 0.000 1.057 231 V CA 1.923 64.278 62.300 0.092 0.000 1.032 231 V CB -0.547 31.313 31.823 0.062 0.000 0.645 231 V HN 0.399 nan 8.190 nan 0.000 0.447 232 L N -0.399 120.891 121.223 0.110 0.000 2.042 232 L HA -0.205 4.135 4.340 0.000 0.000 0.210 232 L C 2.184 179.121 176.870 0.111 0.000 1.076 232 L CA 2.169 57.067 54.840 0.097 0.000 0.749 232 L CB -0.819 41.294 42.059 0.091 0.000 0.893 232 L HN 0.373 nan 8.230 nan 0.000 0.432 233 F N -0.381 119.611 119.950 0.070 0.000 2.095 233 F HA -0.244 4.283 4.527 0.000 0.000 0.298 233 F C 2.090 177.931 175.800 0.069 0.000 1.104 233 F CA 1.857 59.909 58.000 0.087 0.000 1.232 233 F CB -0.375 38.704 39.000 0.132 0.000 0.987 233 F HN 0.038 nan 8.300 nan 0.000 0.475 234 L N -0.613 120.624 121.223 0.024 0.000 2.191 234 L HA -0.272 4.069 4.340 0.000 0.000 0.212 234 L C 2.311 179.083 176.870 -0.162 0.000 1.103 234 L CA 0.988 55.754 54.840 -0.123 0.000 0.769 234 L CB -0.832 41.182 42.059 -0.074 0.000 0.908 234 L HN 0.314 nan 8.230 nan 0.000 0.438 235 C N -0.908 118.354 119.300 -0.062 0.000 2.539 235 C HA 0.022 4.482 4.460 0.000 0.000 0.268 235 C C 1.944 176.992 174.990 0.096 0.000 1.395 235 C CA -0.098 58.954 59.018 0.057 0.000 1.757 235 C CB -1.116 26.715 27.740 0.152 0.000 1.851 235 C HN 0.577 nan 8.230 nan 0.000 0.545 236 S N 0.627 116.274 115.700 -0.089 0.000 2.624 236 S HA 0.152 4.622 4.470 0.000 0.000 0.263 236 S C 0.774 175.314 174.600 -0.100 0.000 1.287 236 S CA -0.149 57.990 58.200 -0.100 0.000 0.990 236 S CB 0.710 63.779 63.200 -0.219 0.000 0.950 236 S HN 0.481 nan 8.310 nan 0.000 0.561 237 E N 0.721 120.893 120.200 -0.046 0.000 2.130 237 E HA -0.152 4.198 4.350 0.000 0.000 0.196 237 E C 2.145 178.704 176.600 -0.069 0.000 0.998 237 E CA 1.378 57.770 56.400 -0.015 0.000 0.806 237 E CB -0.536 29.165 29.700 0.001 0.000 0.738 237 E HN 0.809 nan 8.360 nan 0.000 0.459 238 A N 0.007 122.735 122.820 -0.153 0.000 2.121 238 A HA -0.015 4.305 4.320 0.000 0.000 0.218 238 A C 2.086 179.549 177.584 -0.202 0.000 1.154 238 A CA 1.260 53.218 52.037 -0.132 0.000 0.679 238 A CB -0.321 18.645 19.000 -0.055 0.000 0.795 238 A HN 0.336 nan 8.150 nan 0.000 0.458 239 G N -0.249 108.315 108.800 -0.394 0.000 3.141 239 G HA2 0.163 4.123 3.960 0.000 0.000 0.218 239 G HA3 0.163 4.123 3.960 0.000 0.000 0.218 239 G C 1.476 176.287 174.900 -0.147 0.000 1.170 239 G CA 0.909 45.856 45.100 -0.255 0.000 0.769 239 G HN 0.680 nan 8.290 nan 0.000 0.546 240 S N 0.260 115.902 115.700 -0.098 0.000 2.400 240 S HA -0.133 4.337 4.470 0.000 0.000 0.232 240 S C 1.725 176.285 174.600 -0.067 0.000 1.025 240 S CA 1.035 59.190 58.200 -0.076 0.000 0.993 240 S CB -0.047 63.139 63.200 -0.023 0.000 0.808 240 S HN 0.281 nan 8.310 nan 0.000 0.478 241 Q N 0.676 120.461 119.800 -0.026 0.000 2.179 241 Q HA 0.399 4.739 4.340 0.000 0.000 0.213 241 Q C -0.462 175.543 176.000 0.007 0.000 0.833 241 Q CA -0.064 55.734 55.803 -0.009 0.000 0.990 241 Q CB 0.758 29.508 28.738 0.019 0.000 1.132 241 Q HN 0.432 nan 8.270 nan 0.000 0.493 242 V N 2.870 122.775 119.914 -0.014 0.000 2.415 242 V HA 0.187 4.307 4.120 0.000 0.000 0.267 242 V C 0.211 176.224 176.094 -0.134 0.000 1.042 242 V CA 0.239 62.507 62.300 -0.054 0.000 1.000 242 V CB -0.018 31.691 31.823 -0.189 0.000 1.015 242 V HN 0.155 nan 8.190 nan 0.000 0.478 243 R N 3.397 123.840 120.500 -0.096 0.000 2.533 243 R HA 0.577 4.917 4.340 0.000 0.000 0.288 243 R C 0.652 176.898 176.300 -0.090 0.000 1.039 243 R CA -0.420 55.614 56.100 -0.110 0.000 0.909 243 R CB 1.871 32.122 30.300 -0.082 0.000 1.195 243 R HN 0.852 nan 8.270 nan 0.000 0.438 244 G N 1.107 109.840 108.800 -0.111 0.000 2.221 244 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 244 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 244 G C -0.040 174.814 174.900 -0.077 0.000 1.041 244 G CA 0.381 45.430 45.100 -0.086 0.000 0.807 244 G HN 0.820 nan 8.290 nan 0.000 0.502 245 A N -0.779 121.963 122.820 -0.131 0.000 2.299 245 A HA 1.047 5.367 4.320 0.000 0.000 0.332 245 A C 0.379 177.898 177.584 -0.108 0.000 1.131 245 A CA 0.211 52.193 52.037 -0.092 0.000 0.844 245 A CB 1.753 20.647 19.000 -0.177 0.000 1.251 245 A HN 2.100 nan 8.150 nan 0.000 0.486 246 A N 0.812 123.657 122.820 0.042 0.000 2.545 246 A HA 0.551 4.871 4.320 0.000 0.000 0.300 246 A C -1.611 176.110 177.584 0.229 0.000 1.252 246 A CA -0.292 51.771 52.037 0.043 0.000 0.753 246 A CB 0.139 19.133 19.000 -0.010 0.000 1.144 246 A HN 0.643 nan 8.150 nan 0.000 0.457 247 W N 3.580 124.861 121.300 -0.031 0.000 2.332 247 W HA 0.322 4.983 4.660 0.000 0.000 0.306 247 W C 0.079 176.577 176.519 -0.035 0.000 1.149 247 W CA -1.377 55.952 57.345 -0.026 0.000 1.271 247 W CB 0.666 30.120 29.460 -0.009 0.000 1.243 247 W HN 0.741 nan 8.180 nan 0.000 0.459 248 N N 2.057 120.839 118.700 0.137 0.000 2.444 248 N HA 0.293 5.033 4.740 0.000 0.000 0.271 248 N C -1.092 174.447 175.510 0.049 0.000 1.069 248 N CA -0.334 52.747 53.050 0.052 0.000 0.965 248 N CB 1.739 40.227 38.487 0.002 0.000 1.092 248 N HN 0.074 nan 8.380 nan 0.000 0.476 249 V N 2.383 122.331 119.914 0.057 0.000 2.326 249 V HA 0.227 4.347 4.120 0.000 0.000 0.281 249 V C -0.230 175.917 176.094 0.089 0.000 1.015 249 V CA -0.530 61.811 62.300 0.068 0.000 0.823 249 V CB 0.762 32.643 31.823 0.097 0.000 1.009 249 V HN 0.932 nan 8.190 nan 0.000 0.436 250 D N 2.590 123.055 120.400 0.109 0.000 2.583 250 D HA 0.127 4.767 4.640 0.000 0.000 0.282 250 D C 1.129 177.574 176.300 0.241 0.000 1.485 250 D CA 0.393 54.502 54.000 0.181 0.000 0.834 250 D CB 0.032 40.916 40.800 0.140 0.000 1.258 250 D HN 0.811 nan 8.370 nan 0.000 0.470 251 G N 0.401 109.295 108.800 0.156 0.000 2.203 251 G HA2 0.011 3.971 3.960 0.000 0.000 0.263 251 G HA3 0.011 3.971 3.960 0.000 0.000 0.263 251 G C 1.285 176.243 174.900 0.097 0.000 1.012 251 G CA 0.956 46.127 45.100 0.118 0.000 0.749 251 G HN 1.531 nan 8.290 nan 0.000 0.512 252 G N -2.250 106.617 108.800 0.111 0.000 2.175 252 G HA2 -0.319 3.642 3.960 0.000 0.000 0.244 252 G HA3 -0.319 3.642 3.960 0.000 0.000 0.244 252 G C 1.290 176.282 174.900 0.154 0.000 0.982 252 G CA 0.909 46.064 45.100 0.091 0.000 0.641 252 G HN 1.105 nan 8.290 nan 0.000 0.527 253 W N 1.081 122.389 121.300 0.013 0.000 2.290 253 W HA -0.167 4.492 4.660 -0.000 0.000 0.328 253 W C 2.221 178.742 176.519 0.003 0.000 1.272 253 W CA 2.275 59.628 57.345 0.015 0.000 1.262 253 W CB -0.862 28.605 29.460 0.012 0.000 1.151 253 W HN 0.347 nan 8.180 nan 0.000 0.473 254 L N 0.557 121.988 121.223 0.348 0.000 2.362 254 L HA -0.095 4.245 4.340 0.000 0.000 0.219 254 L C 2.548 179.490 176.870 0.119 0.000 1.134 254 L CA 0.887 55.845 54.840 0.198 0.000 0.807 254 L CB -1.231 40.882 42.059 0.089 0.000 0.927 254 L HN -0.048 nan 8.230 nan 0.000 0.447 255 A N 0.005 122.882 122.820 0.095 0.000 2.119 255 A HA -0.068 4.252 4.320 0.000 0.000 0.217 255 A C 1.167 178.775 177.584 0.041 0.000 1.153 255 A CA 0.462 52.528 52.037 0.049 0.000 0.692 255 A CB -0.239 18.780 19.000 0.032 0.000 0.799 255 A HN 0.583 nan 8.150 nan 0.000 0.458 256 Q N 0.000 119.831 119.800 0.052 0.000 2.315 256 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 256 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 256 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481