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 3mp5_1_F DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP XXQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.695 174.700 -0.008 0.000 1.109 28 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 28 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 29 L N 3.608 124.827 121.223 -0.008 0.000 2.453 29 L HA 0.368 4.708 4.340 0.000 0.000 0.272 29 L C -1.443 175.425 176.870 -0.005 0.000 1.182 29 L CA -1.387 53.449 54.840 -0.007 0.000 0.858 29 L CB 0.330 42.385 42.059 -0.007 0.000 1.120 29 L HN 0.534 nan 8.230 nan 0.000 0.474 30 P HA 0.079 nan 4.420 nan 0.000 0.271 30 P C -0.449 176.856 177.300 0.008 0.000 1.218 30 P CA -0.351 62.749 63.100 0.001 0.000 0.780 30 P CB 0.923 32.623 31.700 -0.001 0.000 0.901 31 K N 1.111 121.520 120.400 0.015 0.000 2.366 31 K HA -0.019 4.301 4.320 0.000 0.000 0.198 31 K C 1.041 177.672 176.600 0.052 0.000 1.044 31 K CA 0.804 57.106 56.287 0.025 0.000 0.973 31 K CB 0.010 32.522 32.500 0.020 0.000 0.767 31 K HN 0.544 nan 8.250 nan 0.000 0.475 32 R N -0.850 119.682 120.500 0.052 0.000 2.668 32 R HA 0.503 4.843 4.340 0.000 0.000 0.272 32 R C -1.461 174.855 176.300 0.027 0.000 1.019 32 R CA -0.871 55.276 56.100 0.079 0.000 0.894 32 R CB 1.484 31.875 30.300 0.151 0.000 1.228 32 R HN -0.249 nan 8.270 nan 0.000 0.460 33 V N 1.620 121.528 119.914 -0.011 0.000 2.735 33 V HA 0.433 4.553 4.120 0.000 0.000 0.310 33 V C -0.627 175.437 176.094 -0.050 0.000 1.061 33 V CA -0.909 61.374 62.300 -0.029 0.000 0.913 33 V CB 2.208 34.008 31.823 -0.038 0.000 1.005 33 V HN 0.709 nan 8.190 nan 0.000 0.428 34 K N 4.940 125.319 120.400 -0.035 0.000 2.292 34 K HA 0.506 4.826 4.320 0.000 0.000 0.270 34 K C -0.886 175.685 176.600 -0.048 0.000 1.062 34 K CA -0.389 55.875 56.287 -0.039 0.000 0.916 34 K CB 0.613 33.105 32.500 -0.014 0.000 1.166 34 K HN 0.624 nan 8.250 nan 0.000 0.458 35 I N 4.308 124.840 120.570 -0.063 0.000 2.441 35 I HA 0.071 4.241 4.170 0.000 0.000 0.287 35 I C -0.088 175.991 176.117 -0.064 0.000 1.049 35 I CA -0.762 60.500 61.300 -0.062 0.000 1.381 35 I CB 1.532 39.492 38.000 -0.067 0.000 1.409 35 I HN 0.208 nan 8.210 nan 0.000 0.523 36 V N 5.940 125.815 119.914 -0.064 0.000 2.294 36 V HA 0.139 4.259 4.120 0.000 0.000 0.272 36 V C 0.179 176.225 176.094 -0.080 0.000 1.027 36 V CA -0.626 61.634 62.300 -0.067 0.000 0.823 36 V CB 1.055 32.843 31.823 -0.059 0.000 1.030 36 V HN 0.627 nan 8.190 nan 0.000 0.457 37 E N 4.156 124.312 120.200 -0.073 0.000 2.265 37 E HA 0.158 4.508 4.350 0.000 0.000 0.272 37 E C 0.554 177.118 176.600 -0.060 0.000 1.067 37 E CA -0.013 56.347 56.400 -0.065 0.000 0.900 37 E CB 1.273 30.938 29.700 -0.059 0.000 1.017 37 E HN 0.538 nan 8.360 nan 0.000 0.431 38 V N 2.384 122.257 119.914 -0.069 0.000 3.528 38 V HA 0.387 4.507 4.120 0.000 0.000 0.294 38 V C 1.548 177.623 176.094 -0.032 0.000 1.404 38 V CA 0.500 62.765 62.300 -0.060 0.000 1.065 38 V CB 0.222 31.980 31.823 -0.109 0.000 0.904 38 V HN 0.583 nan 8.190 nan 0.000 0.435 39 G N 2.561 111.345 108.800 -0.027 0.000 2.574 39 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 39 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 39 G C 0.245 175.135 174.900 -0.016 0.000 1.173 39 G CA 1.732 46.820 45.100 -0.020 0.000 0.772 39 G HN 0.618 nan 8.290 nan 0.000 0.585 40 P HA -0.081 nan 4.420 nan 0.000 0.218 40 P C 1.739 179.028 177.300 -0.018 0.000 1.148 40 P CA 1.205 64.301 63.100 -0.007 0.000 0.822 40 P CB 0.047 31.755 31.700 0.014 0.000 0.784 41 M N 0.173 119.761 119.600 -0.021 0.000 2.348 41 M HA 0.027 4.507 4.480 0.000 0.000 0.206 41 M C 1.888 178.171 176.300 -0.029 0.000 1.286 41 M CA 1.358 56.638 55.300 -0.034 0.000 1.229 41 M CB -1.560 31.016 32.600 -0.040 0.000 1.052 41 M HN -0.199 nan 8.290 nan 0.000 0.466 42 D N -0.265 120.124 120.400 -0.017 0.000 2.271 42 D HA -0.124 4.516 4.640 0.000 0.000 0.207 42 D C 1.518 177.835 176.300 0.030 0.000 0.983 42 D CA 1.476 55.490 54.000 0.023 0.000 0.878 42 D CB 0.085 40.954 40.800 0.114 0.000 0.920 42 D HN 0.569 nan 8.370 nan 0.000 0.479 43 G N 0.732 109.535 108.800 0.005 0.000 2.499 43 G HA2 -0.136 3.824 3.960 0.000 0.000 0.213 43 G HA3 -0.136 3.824 3.960 0.000 0.000 0.213 43 G C 1.583 176.471 174.900 -0.020 0.000 1.230 43 G CA 0.188 45.282 45.100 -0.011 0.000 0.813 43 G HN 0.199 nan 8.290 nan 0.000 0.542 44 L N 1.277 122.485 121.223 -0.025 0.000 2.042 44 L HA -0.120 4.220 4.340 0.000 0.000 0.210 44 L C 2.815 179.673 176.870 -0.020 0.000 1.076 44 L CA 1.905 56.728 54.840 -0.029 0.000 0.749 44 L CB -1.476 40.563 42.059 -0.034 0.000 0.893 44 L HN 0.499 nan 8.230 nan 0.000 0.432 45 Q N 0.599 120.389 119.800 -0.017 0.000 2.062 45 Q HA -0.264 4.076 4.340 0.000 0.000 0.209 45 Q C 0.778 176.779 176.000 0.001 0.000 0.996 45 Q CA 2.406 58.203 55.803 -0.009 0.000 0.859 45 Q CB -0.080 28.645 28.738 -0.021 0.000 0.920 45 Q HN 0.479 nan 8.270 nan 0.000 0.415 46 N N 0.826 119.529 118.700 0.004 0.000 2.389 46 N HA 0.101 4.841 4.740 0.000 0.000 0.237 46 N C -1.350 174.158 175.510 -0.004 0.000 1.148 46 N CA 0.026 53.083 53.050 0.011 0.000 0.854 46 N CB 0.687 39.192 38.487 0.030 0.000 1.115 46 N HN 0.185 nan 8.380 nan 0.000 0.492 47 E N 0.278 120.471 120.200 -0.011 0.000 2.158 47 E HA 0.258 4.608 4.350 0.000 0.000 0.271 47 E C 0.432 177.023 176.600 -0.016 0.000 0.911 47 E CA -0.474 55.914 56.400 -0.020 0.000 0.767 47 E CB 0.829 30.510 29.700 -0.031 0.000 1.120 47 E HN -0.043 nan 8.360 nan 0.000 0.405 48 K N 2.046 122.436 120.400 -0.016 0.000 2.059 48 K HA -0.170 4.150 4.320 0.000 0.000 0.212 48 K C 0.310 176.901 176.600 -0.015 0.000 1.050 48 K CA 1.372 57.652 56.287 -0.012 0.000 0.927 48 K CB -0.240 32.251 32.500 -0.014 0.000 0.714 48 K HN 0.424 nan 8.250 nan 0.000 0.447 49 N N 0.373 119.059 118.700 -0.024 0.000 2.347 49 N HA 0.249 4.989 4.740 0.000 0.000 0.253 49 N C -0.238 175.255 175.510 -0.028 0.000 1.274 49 N CA -0.241 52.793 53.050 -0.027 0.000 0.941 49 N CB 0.539 39.003 38.487 -0.037 0.000 1.200 49 N HN 0.130 nan 8.380 nan 0.000 0.514 50 I N -2.225 118.327 120.570 -0.030 0.000 2.468 50 I HA 0.502 4.672 4.170 0.000 0.000 0.285 50 I C -0.318 175.775 176.117 -0.039 0.000 1.039 50 I CA -1.271 60.011 61.300 -0.031 0.000 1.074 50 I CB 1.329 39.316 38.000 -0.022 0.000 1.228 50 I HN 0.165 nan 8.210 nan 0.000 0.436 51 V N 2.384 122.269 119.914 -0.048 0.000 2.997 51 V HA 0.682 4.802 4.120 0.000 0.000 0.311 51 V C 0.809 176.879 176.094 -0.040 0.000 1.066 51 V CA -0.091 62.175 62.300 -0.056 0.000 1.039 51 V CB 1.319 33.094 31.823 -0.081 0.000 1.081 51 V HN 0.997 nan 8.190 nan 0.000 0.467 52 S N 1.945 117.626 115.700 -0.032 0.000 2.625 52 S HA 0.169 4.639 4.470 0.000 0.000 0.258 52 S C 0.985 175.576 174.600 -0.014 0.000 1.256 52 S CA 0.488 58.677 58.200 -0.019 0.000 0.983 52 S CB 0.470 63.667 63.200 -0.005 0.000 1.032 52 S HN 0.899 nan 8.310 nan 0.000 0.572 53 T N 2.392 116.941 114.554 -0.010 0.000 2.937 53 T HA 0.135 4.485 4.350 0.000 0.000 0.260 53 T C -0.901 173.811 174.700 0.019 0.000 1.051 53 T CA 0.887 62.983 62.100 -0.007 0.000 1.141 53 T CB -1.044 67.813 68.868 -0.019 0.000 0.879 53 T HN 0.655 nan 8.240 nan 0.000 0.459 54 P HA 0.028 nan 4.420 nan 0.000 0.219 54 P C 1.542 178.912 177.300 0.118 0.000 1.150 54 P CA 0.730 63.866 63.100 0.059 0.000 0.814 54 P CB -0.148 31.583 31.700 0.052 0.000 0.787 55 V N 1.331 121.316 119.914 0.119 0.000 2.244 55 V HA -0.218 3.902 4.120 0.000 0.000 0.244 55 V C 2.711 178.901 176.094 0.161 0.000 1.042 55 V CA 1.953 64.358 62.300 0.176 0.000 1.006 55 V CB -1.203 30.616 31.823 -0.006 0.000 0.641 55 V HN 0.090 nan 8.190 nan 0.000 0.446 56 K N -0.072 120.365 120.400 0.061 0.000 2.044 56 K HA -0.178 4.142 4.320 0.000 0.000 0.210 56 K C 2.039 178.689 176.600 0.084 0.000 1.049 56 K CA 1.958 58.273 56.287 0.047 0.000 0.927 56 K CB -0.420 32.085 32.500 0.007 0.000 0.713 56 K HN 0.404 nan 8.250 nan 0.000 0.443 57 I N 0.973 121.588 120.570 0.075 0.000 2.361 57 I HA -0.271 3.899 4.170 0.000 0.000 0.251 57 I C 2.537 178.711 176.117 0.096 0.000 1.133 57 I CA 1.111 62.452 61.300 0.068 0.000 1.413 57 I CB -0.206 37.819 38.000 0.041 0.000 1.073 57 I HN 0.192 nan 8.210 nan 0.000 0.424 58 K N 1.071 121.559 120.400 0.147 0.000 2.031 58 K HA -0.193 4.128 4.320 0.000 0.000 0.205 58 K C 2.208 178.913 176.600 0.174 0.000 1.049 58 K CA 1.058 57.415 56.287 0.117 0.000 0.939 58 K CB -0.067 32.478 32.500 0.076 0.000 0.717 58 K HN 0.076 nan 8.250 nan 0.000 0.438 59 L N 1.910 123.335 121.223 0.338 0.000 1.990 59 L HA -0.197 4.143 4.340 0.000 0.000 0.213 59 L C 1.908 178.863 176.870 0.141 0.000 1.072 59 L CA 1.751 56.760 54.840 0.282 0.000 0.755 59 L CB -0.432 41.735 42.059 0.179 0.000 0.889 59 L HN 0.260 nan 8.230 nan 0.000 0.432 60 I N -0.541 120.097 120.570 0.114 0.000 2.226 60 I HA -0.273 3.897 4.170 0.000 0.000 0.245 60 I C 2.049 178.219 176.117 0.089 0.000 1.100 60 I CA 1.357 62.718 61.300 0.102 0.000 1.374 60 I CB -0.599 37.470 38.000 0.114 0.000 1.057 60 I HN 0.300 nan 8.210 nan 0.000 0.413 61 D N 0.697 121.149 120.400 0.088 0.000 2.117 61 D HA -0.166 4.474 4.640 0.000 0.000 0.197 61 D C 2.321 178.624 176.300 0.005 0.000 0.987 61 D CA 1.380 55.434 54.000 0.090 0.000 0.829 61 D CB -0.155 40.714 40.800 0.115 0.000 0.961 61 D HN 0.282 nan 8.370 nan 0.000 0.460 62 M N -0.140 119.466 119.600 0.010 0.000 2.086 62 M HA -0.116 4.364 4.480 0.000 0.000 0.261 62 M C 2.308 178.577 176.300 -0.052 0.000 1.067 62 M CA 1.077 56.366 55.300 -0.017 0.000 1.116 62 M CB -0.315 32.291 32.600 0.010 0.000 1.348 62 M HN 0.000 nan 8.290 nan 0.000 0.407 63 L N -0.473 120.732 121.223 -0.031 0.000 2.079 63 L HA -0.224 4.116 4.340 0.000 0.000 0.210 63 L C 2.548 179.328 176.870 -0.150 0.000 1.081 63 L CA 1.096 55.901 54.840 -0.059 0.000 0.752 63 L CB -0.756 41.289 42.059 -0.023 0.000 0.896 63 L HN 0.297 nan 8.230 nan 0.000 0.433 64 S N -0.580 114.980 115.700 -0.233 0.000 2.382 64 S HA -0.203 4.267 4.470 0.000 0.000 0.228 64 S C 1.860 176.070 174.600 -0.650 0.000 1.027 64 S CA 1.381 59.263 58.200 -0.530 0.000 0.991 64 S CB -0.181 62.493 63.200 -0.877 0.000 0.823 64 S HN 0.385 nan 8.310 nan 0.000 0.469 65 E N 2.115 122.056 120.200 -0.431 0.000 2.152 65 E HA 0.047 4.397 4.350 0.000 0.000 0.192 65 E C 1.938 178.471 176.600 -0.112 0.000 0.983 65 E CA 1.123 57.399 56.400 -0.206 0.000 0.818 65 E CB -0.520 29.148 29.700 -0.053 0.000 0.758 65 E HN 0.401 nan 8.360 nan 0.000 0.467 66 A N -0.615 122.142 122.820 -0.105 0.000 1.972 66 A HA 0.140 4.460 4.320 0.000 0.000 0.219 66 A C 2.005 179.550 177.584 -0.065 0.000 1.169 66 A CA 1.806 53.806 52.037 -0.062 0.000 0.635 66 A CB -0.535 18.435 19.000 -0.051 0.000 0.810 66 A HN 0.576 nan 8.150 nan 0.000 0.446 67 G N -2.992 105.747 108.800 -0.102 0.000 2.318 67 G HA2 -0.077 3.883 3.960 0.000 0.000 0.172 67 G HA3 -0.077 3.883 3.960 0.000 0.000 0.172 67 G C -0.036 174.806 174.900 -0.097 0.000 1.002 67 G CA -0.137 44.914 45.100 -0.081 0.000 0.697 67 G HN 0.238 nan 8.290 nan 0.000 0.483 68 L N 2.497 123.650 121.223 -0.116 0.000 2.593 68 L HA 0.165 4.505 4.340 0.000 0.000 0.287 68 L C 2.034 178.822 176.870 -0.138 0.000 1.243 68 L CA 1.650 56.418 54.840 -0.120 0.000 0.890 68 L CB 0.719 42.704 42.059 -0.123 0.000 1.134 68 L HN 0.546 nan 8.230 nan 0.000 0.502 69 S N 1.932 117.564 115.700 -0.113 0.000 2.548 69 S HA 0.122 4.592 4.470 0.000 0.000 0.215 69 S C 0.358 174.870 174.600 -0.147 0.000 0.976 69 S CA -0.043 58.095 58.200 -0.104 0.000 0.908 69 S CB 0.393 63.562 63.200 -0.051 0.000 0.781 69 S HN 0.463 nan 8.310 nan 0.000 0.519 70 V N 0.953 120.771 119.914 -0.160 0.000 2.752 70 V HA 0.612 4.732 4.120 0.000 0.000 0.302 70 V C -2.137 173.859 176.094 -0.164 0.000 1.133 70 V CA -1.081 61.115 62.300 -0.173 0.000 0.919 70 V CB 1.746 33.525 31.823 -0.074 0.000 1.026 70 V HN 0.396 nan 8.190 nan 0.000 0.429 71 I N 4.831 125.278 120.570 -0.206 0.000 2.447 71 I HA 0.479 4.649 4.170 0.000 0.000 0.287 71 I C 0.003 176.114 176.117 -0.009 0.000 1.023 71 I CA -0.485 60.757 61.300 -0.098 0.000 1.083 71 I CB 2.107 40.064 38.000 -0.072 0.000 1.245 71 I HN 0.631 nan 8.210 nan 0.000 0.434 72 E N 4.409 124.610 120.200 0.002 0.000 1.791 72 E HA 0.081 4.431 4.350 0.000 0.000 0.263 72 E C 0.630 177.255 176.600 0.041 0.000 1.213 72 E CA -0.046 56.371 56.400 0.027 0.000 0.991 72 E CB 0.574 30.273 29.700 -0.001 0.000 1.068 72 E HN 0.637 nan 8.360 nan 0.000 0.417 73 T N 1.649 116.257 114.554 0.090 0.000 2.555 73 T HA -0.151 4.199 4.350 0.000 0.000 0.264 73 T C 0.905 175.606 174.700 0.002 0.000 1.083 73 T CA 1.498 63.646 62.100 0.081 0.000 1.179 73 T CB -0.003 68.944 68.868 0.132 0.000 0.863 73 T HN 0.458 nan 8.240 nan 0.000 0.412 74 T N -0.585 113.942 114.554 -0.044 0.000 2.786 74 T HA 0.432 4.782 4.350 0.000 0.000 0.316 74 T C -1.821 172.754 174.700 -0.208 0.000 1.503 74 T CA -0.676 61.341 62.100 -0.139 0.000 1.019 74 T CB 1.799 70.542 68.868 -0.208 0.000 1.415 74 T HN 0.095 nan 8.240 nan 0.000 0.496 75 S N 1.758 117.337 115.700 -0.201 0.000 2.422 75 S HA 0.485 4.955 4.470 0.000 0.000 0.308 75 S C -0.097 174.305 174.600 -0.331 0.000 1.097 75 S CA -0.607 57.489 58.200 -0.172 0.000 1.099 75 S CB -0.436 62.697 63.200 -0.111 0.000 0.976 75 S HN 0.518 nan 8.310 nan 0.000 0.471 76 F N 4.756 124.564 119.950 -0.237 0.000 2.818 76 F HA 0.140 4.667 4.527 0.000 0.000 0.303 76 F C 1.323 176.849 175.800 -0.457 0.000 1.250 76 F CA 0.029 57.669 58.000 -0.600 0.000 1.409 76 F CB -0.565 38.245 39.000 -0.317 0.000 1.183 76 F HN 0.460 nan 8.300 nan 0.000 0.534 77 V N -0.414 119.390 119.914 -0.183 0.000 4.769 77 V HA 0.199 4.319 4.120 0.000 0.000 0.212 77 V C 0.574 176.642 176.094 -0.043 0.000 1.136 77 V CA 0.343 62.633 62.300 -0.016 0.000 0.980 77 V CB 1.138 33.005 31.823 0.072 0.000 1.137 77 V HN 0.236 nan 8.190 nan 0.000 0.341 78 S N -1.109 114.588 115.700 -0.005 0.000 2.572 78 S HA 0.544 5.015 4.470 0.000 0.000 0.274 78 S C -2.287 172.305 174.600 -0.014 0.000 1.150 78 S CA -0.835 57.348 58.200 -0.028 0.000 0.944 78 S CB 1.742 64.792 63.200 -0.249 0.000 1.071 78 S HN 0.494 nan 8.310 nan 0.000 0.479 79 P HA -0.144 nan 4.420 nan 0.000 0.221 79 P C 0.707 177.994 177.300 -0.021 0.000 1.141 79 P CA 1.164 64.270 63.100 0.010 0.000 0.794 79 P CB 0.117 31.810 31.700 -0.012 0.000 0.764 80 K N -1.254 119.076 120.400 -0.116 0.000 1.971 80 K HA -0.175 4.145 4.320 0.000 0.000 0.221 80 K C 1.991 178.590 176.600 -0.001 0.000 1.050 80 K CA 1.613 57.794 56.287 -0.177 0.000 0.967 80 K CB -0.692 31.495 32.500 -0.522 0.000 0.733 80 K HN 0.204 nan 8.250 nan 0.000 0.445 81 W N 0.419 121.743 121.300 0.040 0.000 2.443 81 W HA 0.124 4.784 4.660 0.000 0.000 0.296 81 W C 0.770 177.305 176.519 0.027 0.000 1.202 81 W CA 0.055 57.420 57.345 0.033 0.000 1.312 81 W CB -0.540 28.944 29.460 0.039 0.000 1.120 81 W HN -0.114 nan 8.180 nan 0.000 0.536 82 V N 4.058 124.116 119.914 0.240 0.000 2.380 82 V HA 0.268 4.389 4.120 0.000 0.000 0.286 82 V C -1.400 174.745 176.094 0.086 0.000 1.015 82 V CA -1.994 60.390 62.300 0.140 0.000 0.834 82 V CB 2.254 34.152 31.823 0.125 0.000 1.009 82 V HN -0.269 nan 8.190 nan 0.000 0.428 83 P HA -0.060 nan 4.420 nan 0.000 0.226 83 P C 0.985 178.291 177.300 0.009 0.000 1.161 83 P CA 0.762 63.878 63.100 0.026 0.000 0.804 83 P CB 0.569 32.280 31.700 0.019 0.000 0.829 84 Q N -0.806 119.001 119.800 0.013 0.000 2.308 84 Q HA -0.107 4.233 4.340 0.000 0.000 0.209 84 Q C 1.903 177.897 176.000 -0.010 0.000 0.985 84 Q CA 1.579 57.380 55.803 -0.004 0.000 0.881 84 Q CB -0.663 28.074 28.738 -0.002 0.000 0.917 84 Q HN 0.199 nan 8.270 nan 0.000 0.443 85 M N -1.395 118.211 119.600 0.010 0.000 2.333 85 M HA 0.271 4.751 4.480 0.000 0.000 0.257 85 M C 1.422 177.751 176.300 0.049 0.000 1.078 85 M CA 0.157 55.469 55.300 0.019 0.000 1.005 85 M CB 0.461 33.080 32.600 0.031 0.000 1.444 85 M HN 0.188 nan 8.290 nan 0.000 0.496 86 G N 0.804 109.603 108.800 -0.002 0.000 2.550 86 G HA2 -0.289 3.671 3.960 0.000 0.000 0.222 86 G HA3 -0.289 3.671 3.960 0.000 0.000 0.222 86 G C 0.954 175.621 174.900 -0.388 0.000 1.113 86 G CA 1.536 46.574 45.100 -0.104 0.000 0.748 86 G HN 0.628 nan 8.290 nan 0.000 0.585 87 D N 0.516 120.747 120.400 -0.281 0.000 2.349 87 D HA -0.011 4.629 4.640 0.000 0.000 0.224 87 D C 1.707 177.800 176.300 -0.344 0.000 1.029 87 D CA 0.705 54.528 54.000 -0.294 0.000 0.879 87 D CB -0.946 39.767 40.800 -0.145 0.000 0.906 87 D HN 0.615 nan 8.370 nan 0.000 0.528 88 H N 0.156 119.119 119.070 -0.179 0.000 2.312 88 H HA -0.254 4.302 4.556 0.000 0.000 0.285 88 H C 1.487 176.617 175.328 -0.331 0.000 1.120 88 H CA 2.391 58.209 56.048 -0.384 0.000 1.179 88 H CB -1.534 27.851 29.762 -0.629 0.000 1.349 88 H HN 0.051 nan 8.280 nan 0.000 0.473 89 T N 1.272 115.867 114.554 0.069 0.000 2.595 89 T HA -0.180 4.170 4.350 0.000 0.000 0.264 89 T C 1.606 176.389 174.700 0.139 0.000 1.058 89 T CA 1.800 64.108 62.100 0.346 0.000 1.166 89 T CB -0.297 68.749 68.868 0.297 0.000 0.863 89 T HN 0.780 nan 8.240 nan 0.000 0.415 90 E N 1.665 121.877 120.200 0.020 0.000 2.505 90 E HA 0.015 4.365 4.350 0.000 0.000 0.197 90 E C 1.509 178.106 176.600 -0.006 0.000 1.111 90 E CA 0.259 56.663 56.400 0.007 0.000 0.887 90 E CB -0.304 29.384 29.700 -0.019 0.000 0.913 90 E HN 0.347 nan 8.360 nan 0.000 0.517 91 V N 0.546 120.453 119.914 -0.012 0.000 2.788 91 V HA -0.102 4.018 4.120 0.000 0.000 0.241 91 V C 2.031 178.127 176.094 0.003 0.000 1.083 91 V CA 0.632 62.920 62.300 -0.020 0.000 1.103 91 V CB -0.119 31.673 31.823 -0.052 0.000 0.800 91 V HN 0.221 nan 8.190 nan 0.000 0.476 92 L N 0.596 121.844 121.223 0.041 0.000 2.141 92 L HA -0.070 4.270 4.340 0.000 0.000 0.209 92 L C 2.212 179.106 176.870 0.041 0.000 1.094 92 L CA 1.944 56.831 54.840 0.078 0.000 0.763 92 L CB -0.710 41.494 42.059 0.241 0.000 0.908 92 L HN 0.210 nan 8.230 nan 0.000 0.437 93 K N -0.740 119.688 120.400 0.048 0.000 2.062 93 K HA 0.037 4.357 4.320 0.000 0.000 0.205 93 K C 2.025 178.619 176.600 -0.010 0.000 1.051 93 K CA 1.013 57.311 56.287 0.018 0.000 0.941 93 K CB -0.581 31.935 32.500 0.027 0.000 0.719 93 K HN 0.487 nan 8.250 nan 0.000 0.440 94 G N 2.906 111.702 108.800 -0.007 0.000 2.408 94 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 94 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 94 G C 0.983 175.868 174.900 -0.025 0.000 1.150 94 G CA 0.394 45.485 45.100 -0.014 0.000 0.776 94 G HN 0.374 nan 8.290 nan 0.000 0.542 95 I N -0.775 119.770 120.570 -0.041 0.000 2.754 95 I HA 0.269 4.439 4.170 0.000 0.000 0.285 95 I C 0.128 176.182 176.117 -0.104 0.000 1.166 95 I CA -0.715 60.549 61.300 -0.060 0.000 1.417 95 I CB 0.496 38.440 38.000 -0.093 0.000 1.382 95 I HN 0.094 nan 8.210 nan 0.000 0.588 96 Q N 4.013 123.793 119.800 -0.034 0.000 2.535 96 Q HA 0.263 4.604 4.340 0.000 0.000 0.228 96 Q C -0.781 175.151 176.000 -0.113 0.000 1.062 96 Q CA -0.311 55.478 55.803 -0.022 0.000 0.967 96 Q CB 0.513 29.316 28.738 0.107 0.000 1.273 96 Q HN 0.486 nan 8.270 nan 0.000 0.554 97 K N 1.982 122.338 120.400 -0.073 0.000 2.579 97 K HA 0.313 4.633 4.320 0.000 0.000 0.225 97 K C -1.158 175.557 176.600 0.191 0.000 0.992 97 K CA -0.264 56.001 56.287 -0.038 0.000 1.018 97 K CB 0.446 32.907 32.500 -0.066 0.000 1.249 97 K HN 0.339 nan 8.250 nan 0.000 0.489 98 F N 2.327 122.403 119.950 0.208 0.000 2.444 98 F HA 0.261 4.788 4.527 0.000 0.000 0.331 98 F C -1.344 174.551 175.800 0.157 0.000 1.167 98 F CA -1.814 56.288 58.000 0.170 0.000 1.262 98 F CB -0.222 38.885 39.000 0.178 0.000 1.196 98 F HN 0.268 nan 8.300 nan 0.000 0.583 99 P HA 0.230 nan 4.420 nan 0.000 0.272 99 P C 0.685 178.084 177.300 0.165 0.000 1.223 99 P CA 0.913 64.110 63.100 0.162 0.000 0.784 99 P CB 0.717 32.480 31.700 0.104 0.000 0.923 100 G N 1.860 110.727 108.800 0.112 0.000 3.639 100 G HA2 -0.332 3.628 3.960 0.000 0.000 0.224 100 G HA3 -0.332 3.628 3.960 0.000 0.000 0.224 100 G C 0.411 175.342 174.900 0.052 0.000 1.339 100 G CA 0.246 45.392 45.100 0.077 0.000 0.933 100 G HN 0.575 nan 8.290 nan 0.000 0.568 101 I N 2.450 123.052 120.570 0.052 0.000 2.845 101 I HA 0.030 4.200 4.170 0.000 0.000 0.296 101 I C 0.163 176.169 176.117 -0.185 0.000 1.216 101 I CA 0.174 61.408 61.300 -0.109 0.000 1.438 101 I CB 0.113 38.013 38.000 -0.167 0.000 1.342 101 I HN 0.255 nan 8.210 nan 0.000 0.577 102 N N 5.693 124.210 118.700 -0.305 0.000 2.405 102 N HA 0.341 5.081 4.740 0.000 0.000 0.299 102 N C -1.108 174.147 175.510 -0.425 0.000 1.075 102 N CA -0.414 52.519 53.050 -0.194 0.000 0.884 102 N CB 1.529 39.979 38.487 -0.060 0.000 1.194 102 N HN 0.378 nan 8.380 nan 0.000 0.491 103 Y N 0.966 121.303 120.300 0.061 0.000 2.658 103 Y HA 0.276 4.826 4.550 0.000 0.000 0.362 103 Y C -1.886 174.060 175.900 0.077 0.000 1.017 103 Y CA -1.688 56.450 58.100 0.064 0.000 1.134 103 Y CB 0.744 39.246 38.460 0.070 0.000 1.144 103 Y HN 0.316 nan 8.280 nan 0.000 0.655 104 P HA 0.169 nan 4.420 nan 0.000 0.269 104 P C -0.535 176.862 177.300 0.161 0.000 1.215 104 P CA 0.076 63.265 63.100 0.149 0.000 0.780 104 P CB 2.184 33.956 31.700 0.121 0.000 0.898 105 V N -0.022 120.003 119.914 0.186 0.000 2.808 105 V HA 0.371 4.491 4.120 0.000 0.000 0.308 105 V C -0.511 175.710 176.094 0.211 0.000 1.099 105 V CA -1.429 60.998 62.300 0.210 0.000 0.920 105 V CB 1.631 33.691 31.823 0.395 0.000 1.014 105 V HN 0.388 nan 8.190 nan 0.000 0.425 106 L N 4.857 126.161 121.223 0.136 0.000 2.485 106 L HA 0.601 4.941 4.340 0.000 0.000 0.279 106 L C 0.704 177.692 176.870 0.198 0.000 1.124 106 L CA 0.935 55.842 54.840 0.112 0.000 0.888 106 L CB 0.426 42.469 42.059 -0.027 0.000 1.217 106 L HN 1.085 nan 8.230 nan 0.000 0.464 107 T N 4.972 119.673 114.554 0.245 0.000 3.042 107 T HA 0.455 4.805 4.350 0.000 0.000 0.356 107 T C -1.626 173.252 174.700 0.296 0.000 1.233 107 T CA -1.472 60.794 62.100 0.278 0.000 1.038 107 T CB 0.740 69.786 68.868 0.298 0.000 1.089 107 T HN 0.562 nan 8.240 nan 0.000 0.531 108 P HA -0.179 nan 4.420 nan 0.000 0.205 108 P C 0.534 178.049 177.300 0.359 0.000 1.181 108 P CA 1.309 64.668 63.100 0.432 0.000 0.933 108 P CB -0.029 31.923 31.700 0.419 0.000 0.775 109 N N -0.960 117.903 118.700 0.271 0.000 2.431 109 N HA 0.124 4.865 4.740 0.000 0.000 0.289 109 N C 0.911 176.538 175.510 0.194 0.000 1.277 109 N CA -0.588 52.587 53.050 0.208 0.000 0.972 109 N CB -0.593 37.991 38.487 0.162 0.000 1.143 109 N HN -0.074 nan 8.380 nan 0.000 0.578 110 L N -1.556 119.754 121.223 0.144 0.000 2.341 110 L HA 0.251 4.591 4.340 0.000 0.000 0.214 110 L C 1.822 178.797 176.870 0.176 0.000 1.115 110 L CA 1.535 56.459 54.840 0.140 0.000 0.820 110 L CB -1.116 40.983 42.059 0.067 0.000 0.944 110 L HN 0.690 nan 8.230 nan 0.000 0.452 111 K N 0.025 120.500 120.400 0.125 0.000 2.001 111 K HA -0.008 4.313 4.320 0.000 0.000 0.208 111 K C 2.054 178.700 176.600 0.078 0.000 1.048 111 K CA 1.622 57.963 56.287 0.091 0.000 0.932 111 K CB -1.080 31.457 32.500 0.062 0.000 0.715 111 K HN 0.329 nan 8.250 nan 0.000 0.437 112 G N 0.051 108.905 108.800 0.091 0.000 2.469 112 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 112 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 112 G C 1.520 176.392 174.900 -0.047 0.000 1.150 112 G CA 1.028 46.158 45.100 0.050 0.000 0.763 112 G HN 0.428 nan 8.290 nan 0.000 0.561 113 F N 1.419 121.332 119.950 -0.061 0.000 2.250 113 F HA -0.025 4.503 4.527 0.000 0.000 0.301 113 F C 2.410 178.129 175.800 -0.135 0.000 1.077 113 F CA 1.818 59.764 58.000 -0.090 0.000 1.348 113 F CB 0.062 39.059 39.000 -0.006 0.000 1.040 113 F HN 0.212 nan 8.300 nan 0.000 0.509 114 E N 0.523 120.707 120.200 -0.027 0.000 2.028 114 E HA -0.076 4.274 4.350 0.000 0.000 0.190 114 E C 2.294 178.746 176.600 -0.247 0.000 0.984 114 E CA 1.462 57.803 56.400 -0.099 0.000 0.800 114 E CB -0.597 29.115 29.700 0.020 0.000 0.758 114 E HN 0.365 nan 8.360 nan 0.000 0.448 115 A N 0.447 123.123 122.820 -0.240 0.000 1.969 115 A HA -0.008 4.312 4.320 0.000 0.000 0.218 115 A C 2.302 179.531 177.584 -0.591 0.000 1.169 115 A CA 1.750 53.623 52.037 -0.272 0.000 0.635 115 A CB -0.718 18.213 19.000 -0.115 0.000 0.810 115 A HN 0.319 nan 8.150 nan 0.000 0.445 116 A N -0.385 121.845 122.820 -0.984 0.000 1.873 116 A HA 0.001 4.321 4.320 0.000 0.000 0.215 116 A C 2.172 179.348 177.584 -0.680 0.000 1.186 116 A CA 1.756 52.970 52.037 -1.371 0.000 0.616 116 A CB -0.943 17.363 19.000 -1.156 0.000 0.823 116 A HN 0.414 nan 8.150 nan 0.000 0.442 117 V N 0.044 119.565 119.914 -0.655 0.000 2.490 117 V HA -0.227 3.893 4.120 0.000 0.000 0.250 117 V C 2.995 178.918 176.094 -0.285 0.000 1.061 117 V CA 1.755 63.765 62.300 -0.483 0.000 1.064 117 V CB -1.356 30.119 31.823 -0.581 0.000 0.670 117 V HN 0.611 nan 8.190 nan 0.000 0.461 118 A N 0.483 123.140 122.820 -0.271 0.000 1.877 118 A HA -0.099 4.221 4.320 0.000 0.000 0.216 118 A C 2.255 179.774 177.584 -0.107 0.000 1.186 118 A CA 1.881 53.825 52.037 -0.155 0.000 0.620 118 A CB -0.798 18.125 19.000 -0.129 0.000 0.822 118 A HN 0.628 nan 8.150 nan 0.000 0.443 119 A N -1.665 121.085 122.820 -0.115 0.000 2.258 119 A HA 0.384 4.704 4.320 0.000 0.000 0.206 119 A C 1.746 179.326 177.584 -0.006 0.000 1.222 119 A CA 1.275 53.306 52.037 -0.009 0.000 0.822 119 A CB -1.288 17.787 19.000 0.124 0.000 0.804 119 A HN 2.013 nan 8.150 nan 0.000 0.483 120 G N -2.194 106.573 108.800 -0.056 0.000 2.157 120 G HA2 0.079 4.039 3.960 0.000 0.000 0.248 120 G HA3 0.079 4.039 3.960 0.000 0.000 0.248 120 G C 0.463 175.350 174.900 -0.022 0.000 0.979 120 G CA 0.168 45.248 45.100 -0.034 0.000 0.650 120 G HN 1.738 nan 8.290 nan 0.000 0.529 121 A N 0.104 122.897 122.820 -0.046 0.000 2.561 121 A HA 0.484 4.804 4.320 0.000 0.000 0.251 121 A C 1.127 178.700 177.584 -0.017 0.000 1.062 121 A CA 1.652 53.684 52.037 -0.008 0.000 0.761 121 A CB 0.147 19.103 19.000 -0.074 0.000 0.986 121 A HN 0.554 nan 8.150 nan 0.000 0.510 122 K N 0.900 121.326 120.400 0.044 0.000 2.358 122 K HA 0.143 4.463 4.320 0.000 0.000 0.197 122 K C 0.155 176.784 176.600 0.049 0.000 1.025 122 K CA 0.463 56.773 56.287 0.038 0.000 1.104 122 K CB 0.138 32.672 32.500 0.057 0.000 0.855 122 K HN 0.858 nan 8.250 nan 0.000 0.531 123 E N 0.238 120.483 120.200 0.075 0.000 2.451 123 E HA 0.109 4.459 4.350 0.000 0.000 0.295 123 E C -1.467 175.219 176.600 0.142 0.000 0.966 123 E CA -0.719 55.742 56.400 0.101 0.000 0.808 123 E CB 1.553 31.305 29.700 0.087 0.000 1.242 123 E HN 0.002 nan 8.360 nan 0.000 0.412 124 V N 0.060 120.084 119.914 0.183 0.000 3.166 124 V HA 0.884 5.005 4.120 0.000 0.000 0.317 124 V C -0.835 175.379 176.094 0.199 0.000 1.136 124 V CA -0.599 61.828 62.300 0.212 0.000 1.035 124 V CB 1.903 33.907 31.823 0.300 0.000 1.110 124 V HN 0.397 nan 8.190 nan 0.000 0.450 125 V N 2.554 122.578 119.914 0.183 0.000 2.612 125 V HA 0.509 4.629 4.120 0.000 0.000 0.301 125 V C -0.339 175.836 176.094 0.134 0.000 1.059 125 V CA -0.292 62.094 62.300 0.143 0.000 0.886 125 V CB 1.442 33.335 31.823 0.118 0.000 1.007 125 V HN 1.020 nan 8.190 nan 0.000 0.426 126 I N 2.363 122.969 120.570 0.060 0.000 2.437 126 I HA 0.833 5.003 4.170 0.000 0.000 0.298 126 I C -0.773 175.373 176.117 0.049 0.000 0.984 126 I CA -0.454 60.827 61.300 -0.031 0.000 1.214 126 I CB 1.650 39.337 38.000 -0.521 0.000 1.365 126 I HN 0.592 nan 8.210 nan 0.000 0.469 127 F N 4.057 123.997 119.950 -0.016 0.000 2.482 127 F HA 0.976 5.503 4.527 0.000 0.000 0.331 127 F C 0.029 176.055 175.800 0.378 0.000 1.115 127 F CA -0.797 57.281 58.000 0.130 0.000 0.955 127 F CB 1.189 40.208 39.000 0.031 0.000 1.136 127 F HN 0.705 nan 8.300 nan 0.000 0.452 128 G N 1.249 110.232 108.800 0.305 0.000 3.302 128 G HA2 0.898 4.858 3.960 0.000 0.000 0.170 128 G HA3 0.898 4.858 3.960 0.000 0.000 0.170 128 G C -1.475 173.590 174.900 0.275 0.000 1.119 128 G CA -0.483 44.794 45.100 0.294 0.000 0.826 128 G HN 1.441 nan 8.290 nan 0.000 0.646 129 A N -3.063 119.921 122.820 0.274 0.000 2.515 129 A HA 0.731 5.051 4.320 0.000 0.000 0.292 129 A C -0.320 177.376 177.584 0.187 0.000 1.065 129 A CA 0.565 52.706 52.037 0.172 0.000 0.641 129 A CB 0.455 19.564 19.000 0.182 0.000 1.306 129 A HN 2.022 nan 8.150 nan 0.000 0.441 130 A N -0.222 122.652 122.820 0.090 0.000 2.564 130 A HA 0.632 4.953 4.320 0.000 0.000 0.279 130 A C 0.549 178.183 177.584 0.084 0.000 1.232 130 A CA 0.927 53.023 52.037 0.098 0.000 0.950 130 A CB -0.339 18.686 19.000 0.043 0.000 1.138 130 A HN 1.789 nan 8.150 nan 0.000 0.526 131 S N -0.227 115.541 115.700 0.112 0.000 2.498 131 S HA 0.376 4.846 4.470 0.000 0.000 0.317 131 S C 0.560 175.285 174.600 0.208 0.000 1.090 131 S CA -0.497 57.794 58.200 0.151 0.000 1.089 131 S CB 0.811 64.113 63.200 0.170 0.000 0.997 131 S HN 0.298 nan 8.310 nan 0.000 0.470 132 E N 3.856 124.148 120.200 0.153 0.000 2.017 132 E HA -0.103 4.247 4.350 0.000 0.000 0.193 132 E C 1.879 178.562 176.600 0.137 0.000 0.997 132 E CA 1.087 57.561 56.400 0.124 0.000 0.804 132 E CB -0.240 29.508 29.700 0.079 0.000 0.757 132 E HN 0.615 nan 8.360 nan 0.000 0.448 133 L N 0.228 121.542 121.223 0.151 0.000 2.021 133 L HA -0.207 4.133 4.340 0.000 0.000 0.215 133 L C 2.473 179.482 176.870 0.231 0.000 1.074 133 L CA 1.597 56.516 54.840 0.131 0.000 0.760 133 L CB -1.248 40.912 42.059 0.168 0.000 0.889 133 L HN 0.138 nan 8.230 nan 0.000 0.433 134 F N 0.697 120.827 119.950 0.300 0.000 2.293 134 F HA -0.171 4.356 4.527 0.000 0.000 0.300 134 F C 2.418 178.326 175.800 0.180 0.000 1.086 134 F CA 1.520 59.739 58.000 0.365 0.000 1.375 134 F CB -0.155 38.969 39.000 0.207 0.000 1.045 134 F HN 0.024 nan 8.300 nan 0.000 0.516 135 T N 0.425 115.147 114.554 0.279 0.000 2.770 135 T HA -0.150 4.200 4.350 0.000 0.000 0.263 135 T C 1.881 176.567 174.700 -0.022 0.000 1.039 135 T CA 1.598 63.775 62.100 0.129 0.000 1.142 135 T CB -0.147 68.791 68.868 0.116 0.000 0.868 135 T HN 0.197 nan 8.240 nan 0.000 0.435 136 K N 1.080 121.467 120.400 -0.022 0.000 1.991 136 K HA -0.102 4.218 4.320 0.000 0.000 0.212 136 K C 2.315 178.838 176.600 -0.128 0.000 1.049 136 K CA 1.290 57.533 56.287 -0.072 0.000 0.932 136 K CB -0.164 32.296 32.500 -0.067 0.000 0.717 136 K HN 0.005 nan 8.250 nan 0.000 0.441 137 K N 0.929 121.225 120.400 -0.172 0.000 2.362 137 K HA -0.090 4.230 4.320 0.000 0.000 0.202 137 K C 1.342 177.802 176.600 -0.233 0.000 1.045 137 K CA 0.893 57.047 56.287 -0.221 0.000 0.936 137 K CB -0.193 32.147 32.500 -0.266 0.000 0.747 137 K HN 0.187 nan 8.250 nan 0.000 0.467 138 N N -0.215 118.340 118.700 -0.240 0.000 1.746 138 N HA 0.034 4.774 4.740 0.000 0.000 0.227 138 N C 1.586 177.006 175.510 -0.151 0.000 1.154 138 N CA 0.823 53.747 53.050 -0.211 0.000 1.033 138 N CB -0.197 38.170 38.487 -0.200 0.000 1.387 138 N HN 0.010 nan 8.380 nan 0.000 0.443 139 I N -1.324 119.176 120.570 -0.116 0.000 2.315 139 I HA -0.129 4.042 4.170 0.000 0.000 0.251 139 I C 0.167 176.233 176.117 -0.086 0.000 1.125 139 I CA 1.747 62.992 61.300 -0.091 0.000 1.392 139 I CB -0.592 37.333 38.000 -0.126 0.000 1.065 139 I HN 0.524 nan 8.210 nan 0.000 0.424 140 N N -1.272 117.370 118.700 -0.095 0.000 2.999 140 N HA -0.135 4.605 4.740 0.000 0.000 0.242 140 N C -0.790 174.679 175.510 -0.067 0.000 1.016 140 N CA 0.455 53.458 53.050 -0.079 0.000 0.894 140 N CB -0.997 37.449 38.487 -0.068 0.000 1.113 140 N HN 0.532 nan 8.380 nan 0.000 0.555 141 C N 1.259 120.510 119.300 -0.082 0.000 2.437 141 C HA 0.496 4.956 4.460 0.000 0.000 0.307 141 C C 0.878 175.821 174.990 -0.078 0.000 1.093 141 C CA -0.784 58.184 59.018 -0.083 0.000 1.463 141 C CB 0.202 27.873 27.740 -0.115 0.000 1.926 141 C HN 0.459 nan 8.230 nan 0.000 0.420 142 S N 1.801 117.476 115.700 -0.042 0.000 2.734 142 S HA -0.106 4.364 4.470 0.000 0.000 0.330 142 S C 1.504 176.107 174.600 0.005 0.000 1.230 142 S CA 0.238 58.432 58.200 -0.010 0.000 1.009 142 S CB 0.175 63.375 63.200 0.000 0.000 0.685 142 S HN 0.586 nan 8.310 nan 0.000 0.468 143 I N 2.489 123.094 120.570 0.058 0.000 2.143 143 I HA -0.271 3.900 4.170 0.000 0.000 0.245 143 I C 2.526 178.783 176.117 0.233 0.000 1.068 143 I CA 2.261 63.644 61.300 0.138 0.000 1.326 143 I CB -0.522 37.593 38.000 0.190 0.000 1.028 143 I HN 0.768 nan 8.210 nan 0.000 0.412 144 E N 1.206 121.496 120.200 0.150 0.000 2.150 144 E HA -0.206 4.144 4.350 0.000 0.000 0.193 144 E C 1.933 178.599 176.600 0.108 0.000 0.985 144 E CA 1.390 57.870 56.400 0.134 0.000 0.814 144 E CB -0.025 29.697 29.700 0.037 0.000 0.752 144 E HN 0.509 nan 8.360 nan 0.000 0.466 145 E N -0.201 120.012 120.200 0.022 0.000 2.076 145 E HA -0.115 4.235 4.350 0.000 0.000 0.190 145 E C 2.119 178.620 176.600 -0.165 0.000 0.979 145 E CA 1.095 57.463 56.400 -0.052 0.000 0.807 145 E CB -0.185 29.477 29.700 -0.063 0.000 0.761 145 E HN 0.364 nan 8.360 nan 0.000 0.454 146 S N 1.115 116.650 115.700 -0.274 0.000 2.402 146 S HA -0.187 4.283 4.470 0.000 0.000 0.233 146 S C 1.735 175.702 174.600 -1.055 0.000 1.030 146 S CA 0.969 58.758 58.200 -0.685 0.000 1.003 146 S CB -0.671 62.083 63.200 -0.744 0.000 0.813 146 S HN 0.169 nan 8.310 nan 0.000 0.477 147 F N 2.277 121.930 119.950 -0.495 0.000 2.699 147 F HA 0.130 4.657 4.527 0.000 0.000 0.298 147 F C 2.643 178.308 175.800 -0.224 0.000 1.154 147 F CA 0.499 58.295 58.000 -0.340 0.000 1.457 147 F CB -0.397 38.487 39.000 -0.194 0.000 1.106 147 F HN 0.274 nan 8.300 nan 0.000 0.585 148 Q N -0.022 119.711 119.800 -0.112 0.000 2.020 148 Q HA -0.158 4.183 4.340 0.000 0.000 0.198 148 Q C 2.334 178.280 176.000 -0.090 0.000 0.974 148 Q CA 1.183 56.946 55.803 -0.068 0.000 0.829 148 Q CB -0.285 28.408 28.738 -0.074 0.000 0.894 148 Q HN 0.322 nan 8.270 nan 0.000 0.433 149 R N 0.487 120.869 120.500 -0.196 0.000 2.081 149 R HA -0.125 4.215 4.340 0.000 0.000 0.235 149 R C 2.029 178.337 176.300 0.014 0.000 1.131 149 R CA 1.320 57.339 56.100 -0.137 0.000 0.960 149 R CB -0.200 29.965 30.300 -0.225 0.000 0.856 149 R HN 0.258 nan 8.270 nan 0.000 0.436 150 F N 0.472 120.365 119.950 -0.094 0.000 2.171 150 F HA -0.232 4.295 4.527 0.000 0.000 0.300 150 F C 2.465 178.228 175.800 -0.060 0.000 1.090 150 F CA 0.479 58.427 58.000 -0.086 0.000 1.293 150 F CB -0.232 38.668 39.000 -0.167 0.000 1.013 150 F HN 0.235 nan 8.300 nan 0.000 0.486 151 D N 0.953 121.438 120.400 0.142 0.000 2.097 151 D HA -0.185 4.455 4.640 0.000 0.000 0.195 151 D C 2.292 178.596 176.300 0.007 0.000 0.989 151 D CA 1.343 55.383 54.000 0.067 0.000 0.827 151 D CB -0.087 40.740 40.800 0.046 0.000 0.966 151 D HN 0.214 nan 8.370 nan 0.000 0.456 152 A N 0.866 123.681 122.820 -0.008 0.000 1.948 152 A HA -0.183 4.137 4.320 0.000 0.000 0.220 152 A C 2.504 180.009 177.584 -0.132 0.000 1.177 152 A CA 1.384 53.392 52.037 -0.049 0.000 0.636 152 A CB -0.756 18.223 19.000 -0.035 0.000 0.815 152 A HN 0.397 nan 8.150 nan 0.000 0.449 153 I N -0.728 119.745 120.570 -0.162 0.000 2.353 153 I HA -0.195 3.975 4.170 0.000 0.000 0.248 153 I C 2.320 178.210 176.117 -0.377 0.000 1.119 153 I CA 0.653 61.703 61.300 -0.416 0.000 1.417 153 I CB -0.405 37.427 38.000 -0.280 0.000 1.078 153 I HN 0.291 nan 8.210 nan 0.000 0.421 154 L N 0.891 122.030 121.223 -0.140 0.000 1.932 154 L HA -0.229 4.111 4.340 0.000 0.000 0.217 154 L C 2.611 179.443 176.870 -0.063 0.000 1.077 154 L CA 1.766 56.567 54.840 -0.063 0.000 0.765 154 L CB -0.733 41.332 42.059 0.009 0.000 0.888 154 L HN 0.102 nan 8.230 nan 0.000 0.433 155 K N 0.143 120.515 120.400 -0.046 0.000 2.113 155 K HA -0.198 4.122 4.320 0.000 0.000 0.208 155 K C 2.166 178.746 176.600 -0.032 0.000 1.047 155 K CA 1.422 57.693 56.287 -0.027 0.000 0.928 155 K CB -0.424 32.065 32.500 -0.019 0.000 0.716 155 K HN 0.361 nan 8.250 nan 0.000 0.446 156 A N 1.591 124.357 122.820 -0.089 0.000 1.908 156 A HA -0.157 4.164 4.320 0.000 0.000 0.218 156 A C 2.390 179.994 177.584 0.033 0.000 1.181 156 A CA 1.964 53.959 52.037 -0.070 0.000 0.627 156 A CB -0.694 18.168 19.000 -0.230 0.000 0.818 156 A HN 0.357 nan 8.150 nan 0.000 0.445 157 A N -1.005 121.802 122.820 -0.022 0.000 1.968 157 A HA -0.113 4.208 4.320 0.000 0.000 0.217 157 A C 2.040 179.689 177.584 0.109 0.000 1.169 157 A CA 1.305 53.448 52.037 0.176 0.000 0.638 157 A CB -0.433 18.659 19.000 0.152 0.000 0.812 157 A HN 0.646 nan 8.150 nan 0.000 0.446 158 Q N 0.203 120.032 119.800 0.049 0.000 2.291 158 Q HA -0.099 4.241 4.340 0.000 0.000 0.205 158 Q C 2.061 178.084 176.000 0.038 0.000 0.970 158 Q CA 1.488 57.312 55.803 0.036 0.000 0.876 158 Q CB -0.146 28.602 28.738 0.017 0.000 0.935 158 Q HN 0.825 nan 8.270 nan 0.000 0.455 159 S N -0.947 114.783 115.700 0.049 0.000 2.524 159 S HA 0.239 4.709 4.470 0.000 0.000 0.216 159 S C 1.421 176.056 174.600 0.059 0.000 0.987 159 S CA 0.215 58.443 58.200 0.046 0.000 0.909 159 S CB 0.601 63.827 63.200 0.043 0.000 0.781 159 S HN 0.251 nan 8.310 nan 0.000 0.521 160 A N 1.117 123.990 122.820 0.088 0.000 2.574 160 A HA 0.505 4.825 4.320 0.000 0.000 0.283 160 A C 0.410 178.034 177.584 0.066 0.000 1.270 160 A CA -0.547 51.542 52.037 0.087 0.000 0.945 160 A CB -0.624 18.462 19.000 0.143 0.000 1.127 160 A HN 0.352 nan 8.150 nan 0.000 0.522 161 N N -0.390 118.341 118.700 0.052 0.000 2.701 161 N HA -0.170 4.570 4.740 0.000 0.000 0.250 161 N C -0.563 174.969 175.510 0.036 0.000 1.046 161 N CA 1.090 54.159 53.050 0.033 0.000 0.733 161 N CB -1.340 37.158 38.487 0.018 0.000 0.973 161 N HN 0.653 nan 8.380 nan 0.000 0.541 162 I N 0.417 121.031 120.570 0.074 0.000 2.330 162 I HA 0.143 4.313 4.170 0.000 0.000 0.289 162 I C 0.531 176.695 176.117 0.079 0.000 1.001 162 I CA -0.730 60.624 61.300 0.090 0.000 1.193 162 I CB 1.056 39.163 38.000 0.178 0.000 1.345 162 I HN 0.155 nan 8.210 nan 0.000 0.461 163 S N 6.015 121.722 115.700 0.011 0.000 2.572 163 S HA 0.476 4.946 4.470 0.000 0.000 0.279 163 S C -0.281 174.369 174.600 0.084 0.000 1.341 163 S CA -0.712 57.462 58.200 -0.043 0.000 1.043 163 S CB 1.432 64.461 63.200 -0.286 0.000 0.887 163 S HN 0.331 nan 8.310 nan 0.000 0.516 164 V N 2.697 122.709 119.914 0.164 0.000 2.604 164 V HA 0.586 4.706 4.120 0.000 0.000 0.305 164 V C 0.140 176.441 176.094 0.345 0.000 1.043 164 V CA -0.874 61.562 62.300 0.228 0.000 0.888 164 V CB 1.720 33.644 31.823 0.168 0.000 0.995 164 V HN 0.965 nan 8.190 nan 0.000 0.429 165 R N 1.879 122.541 120.500 0.270 0.000 2.494 165 R HA 0.681 5.022 4.340 0.000 0.000 0.305 165 R C 0.009 176.345 176.300 0.061 0.000 0.959 165 R CA -0.296 55.913 56.100 0.182 0.000 0.864 165 R CB 1.815 32.224 30.300 0.182 0.000 1.159 165 R HN 0.948 nan 8.270 nan 0.000 0.446 166 G N 1.809 110.574 108.800 -0.059 0.000 2.462 166 G HA2 0.348 4.308 3.960 0.000 0.000 0.319 166 G HA3 0.348 4.308 3.960 0.000 0.000 0.319 166 G C -1.890 172.814 174.900 -0.327 0.000 1.171 166 G CA -0.238 44.656 45.100 -0.343 0.000 0.920 166 G HN 0.572 nan 8.290 nan 0.000 0.499 167 Y N 0.258 120.203 120.300 -0.592 0.000 2.401 167 Y HA 0.474 5.024 4.550 0.000 0.000 0.330 167 Y C -1.171 174.554 175.900 -0.292 0.000 1.071 167 Y CA -0.936 56.989 58.100 -0.293 0.000 1.049 167 Y CB 2.004 40.437 38.460 -0.046 0.000 1.239 167 Y HN 0.427 nan 8.280 nan 0.000 0.437 168 V N 5.858 125.479 119.914 -0.489 0.000 2.313 168 V HA 0.391 4.511 4.120 0.000 0.000 0.278 168 V C -0.134 175.803 176.094 -0.261 0.000 1.017 168 V CA -0.594 61.574 62.300 -0.220 0.000 0.823 168 V CB 0.931 32.657 31.823 -0.160 0.000 1.010 168 V HN 0.878 nan 8.190 nan 0.000 0.443 169 S N 2.266 117.966 115.700 0.001 0.000 2.603 169 S HA 0.248 4.718 4.470 0.000 0.000 0.268 169 S C 0.803 175.234 174.600 -0.282 0.000 1.317 169 S CA -0.309 57.838 58.200 -0.090 0.000 1.012 169 S CB 0.663 63.839 63.200 -0.040 0.000 0.926 169 S HN 1.011 nan 8.310 nan 0.000 0.539 170 C N 0.263 119.342 119.300 -0.369 0.000 4.432 170 C HA -0.192 4.268 4.460 0.000 0.000 0.294 170 C C 1.881 176.746 174.990 -0.208 0.000 1.398 170 C CA 0.037 58.855 59.018 -0.334 0.000 1.988 170 C CB -2.887 24.610 27.740 -0.406 0.000 1.251 170 C HN 1.012 nan 8.230 nan 0.000 0.791 171 A N -0.622 122.077 122.820 -0.201 0.000 2.019 171 A HA 0.097 4.417 4.320 0.000 0.000 0.219 171 A C 1.516 179.024 177.584 -0.127 0.000 1.164 171 A CA 1.817 53.762 52.037 -0.154 0.000 0.644 171 A CB -0.139 18.754 19.000 -0.179 0.000 0.805 171 A HN 0.803 nan 8.150 nan 0.000 0.449 172 L N -1.269 119.869 121.223 -0.141 0.000 3.066 172 L HA 0.470 4.810 4.340 0.000 0.000 0.265 172 L C 0.595 177.392 176.870 -0.122 0.000 1.232 172 L CA 0.169 54.938 54.840 -0.118 0.000 1.031 172 L CB -0.012 41.979 42.059 -0.113 0.000 1.379 172 L HN 0.473 nan 8.230 nan 0.000 0.563 173 G N -0.370 108.353 108.800 -0.128 0.000 2.316 173 G HA2 0.027 3.987 3.960 0.000 0.000 0.468 173 G HA3 0.027 3.987 3.960 0.000 0.000 0.468 173 G C -1.742 173.068 174.900 -0.149 0.000 1.523 173 G CA -0.603 44.425 45.100 -0.120 0.000 0.972 173 G HN -0.017 nan 8.290 nan 0.000 0.667 174 C N 3.116 122.348 119.300 -0.114 0.000 2.561 174 C HA 0.904 5.364 4.460 0.000 0.000 0.319 174 C C -1.002 173.921 174.990 -0.111 0.000 1.198 174 C CA -1.546 57.393 59.018 -0.132 0.000 1.665 174 C CB 1.746 29.468 27.740 -0.031 0.000 2.258 174 C HN 0.685 nan 8.230 nan 0.000 0.493 175 P HA -0.016 nan 4.420 nan 0.000 0.233 175 P C 0.479 177.715 177.300 -0.106 0.000 1.167 175 P CA 1.440 64.414 63.100 -0.210 0.000 0.770 175 P CB 0.117 31.612 31.700 -0.341 0.000 0.837 176 Y N 0.596 120.965 120.300 0.115 0.000 2.333 176 Y HA 0.158 4.708 4.550 0.000 0.000 0.287 176 Y C 2.650 178.586 175.900 0.059 0.000 1.149 176 Y CA -0.032 58.121 58.100 0.087 0.000 1.193 176 Y CB -0.421 38.104 38.460 0.108 0.000 1.175 176 Y HN -0.155 nan 8.280 nan 0.000 0.518 177 E N 0.433 120.773 120.200 0.232 0.000 2.285 177 E HA 0.082 4.432 4.350 0.000 0.000 0.194 177 E C 1.480 178.121 176.600 0.068 0.000 0.997 177 E CA 0.595 57.072 56.400 0.128 0.000 0.845 177 E CB -0.035 29.732 29.700 0.112 0.000 0.782 177 E HN 0.598 nan 8.360 nan 0.000 0.491 178 G N 2.298 111.124 108.800 0.043 0.000 2.609 178 G HA2 -0.388 3.572 3.960 0.000 0.000 0.288 178 G HA3 -0.388 3.572 3.960 0.000 0.000 0.288 178 G C 0.095 174.983 174.900 -0.021 0.000 1.211 178 G CA 0.149 45.249 45.100 0.001 0.000 0.963 178 G HN 0.243 nan 8.290 nan 0.000 0.541 179 K N 1.441 121.831 120.400 -0.016 0.000 2.395 179 K HA 0.296 4.616 4.320 0.000 0.000 0.283 179 K C 0.035 176.625 176.600 -0.018 0.000 1.068 179 K CA -0.085 56.188 56.287 -0.025 0.000 1.039 179 K CB -0.155 32.334 32.500 -0.018 0.000 0.924 179 K HN 0.281 nan 8.250 nan 0.000 0.468 180 I N 3.290 123.841 120.570 -0.031 0.000 2.336 180 I HA 0.012 4.182 4.170 0.000 0.000 0.292 180 I C 0.554 176.658 176.117 -0.023 0.000 0.991 180 I CA -0.269 61.017 61.300 -0.024 0.000 1.227 180 I CB 1.286 39.262 38.000 -0.041 0.000 1.366 180 I HN 0.568 nan 8.210 nan 0.000 0.466 181 S N 8.409 124.103 115.700 -0.011 0.000 2.515 181 S HA 0.122 4.592 4.470 0.000 0.000 0.285 181 S C -1.374 173.217 174.600 -0.015 0.000 1.265 181 S CA -0.696 57.498 58.200 -0.011 0.000 1.079 181 S CB 0.616 63.814 63.200 -0.003 0.000 0.877 181 S HN 0.375 nan 8.310 nan 0.000 0.493 182 P HA -0.092 nan 4.420 nan 0.000 0.216 182 P C 1.375 178.665 177.300 -0.017 0.000 1.150 182 P CA 1.553 64.639 63.100 -0.024 0.000 0.837 182 P CB -0.014 31.670 31.700 -0.026 0.000 0.786 183 A N -0.371 122.442 122.820 -0.012 0.000 1.908 183 A HA -0.248 4.072 4.320 0.000 0.000 0.218 183 A C 2.267 179.851 177.584 -0.001 0.000 1.181 183 A CA 2.130 54.162 52.037 -0.008 0.000 0.627 183 A CB -1.086 17.910 19.000 -0.007 0.000 0.818 183 A HN 0.047 nan 8.150 nan 0.000 0.445 184 K N -0.130 120.273 120.400 0.004 0.000 2.057 184 K HA -0.040 4.281 4.320 0.000 0.000 0.206 184 K C 1.689 178.308 176.600 0.031 0.000 1.050 184 K CA 1.710 58.008 56.287 0.018 0.000 0.935 184 K CB -0.684 31.829 32.500 0.023 0.000 0.715 184 K HN 0.209 nan 8.250 nan 0.000 0.439 185 V N 0.970 120.893 119.914 0.016 0.000 2.343 185 V HA -0.236 3.884 4.120 0.000 0.000 0.247 185 V C 2.343 178.454 176.094 0.028 0.000 1.051 185 V CA 1.917 64.228 62.300 0.017 0.000 1.036 185 V CB -1.004 30.805 31.823 -0.024 0.000 0.654 185 V HN 0.443 nan 8.190 nan 0.000 0.451 186 A N -0.275 122.551 122.820 0.009 0.000 1.883 186 A HA -0.298 4.023 4.320 0.000 0.000 0.217 186 A C 2.311 179.910 177.584 0.025 0.000 1.186 186 A CA 2.151 54.191 52.037 0.005 0.000 0.624 186 A CB -0.554 18.441 19.000 -0.010 0.000 0.822 186 A HN 0.623 nan 8.150 nan 0.000 0.444 187 E N -0.259 119.953 120.200 0.020 0.000 2.038 187 E HA -0.156 4.194 4.350 0.000 0.000 0.195 187 E C 1.961 178.576 176.600 0.025 0.000 1.000 187 E CA 1.699 58.103 56.400 0.007 0.000 0.803 187 E CB -0.185 29.509 29.700 -0.010 0.000 0.750 187 E HN 0.302 nan 8.360 nan 0.000 0.448 188 V N 0.884 120.852 119.914 0.089 0.000 2.287 188 V HA -0.292 3.828 4.120 0.000 0.000 0.248 188 V C 2.443 178.777 176.094 0.400 0.000 1.053 188 V CA 2.262 64.703 62.300 0.234 0.000 1.027 188 V CB -0.882 31.151 31.823 0.350 0.000 0.646 188 V HN 0.398 nan 8.190 nan 0.000 0.447 189 T N -0.295 114.424 114.554 0.276 0.000 2.674 189 T HA -0.243 4.107 4.350 0.000 0.000 0.265 189 T C 2.004 176.871 174.700 0.278 0.000 1.039 189 T CA 1.920 64.178 62.100 0.263 0.000 1.150 189 T CB -0.306 68.605 68.868 0.072 0.000 0.864 189 T HN 0.360 nan 8.240 nan 0.000 0.427 190 K N 1.601 122.093 120.400 0.153 0.000 2.127 190 K HA -0.166 4.154 4.320 0.000 0.000 0.208 190 K C 2.078 178.786 176.600 0.180 0.000 1.047 190 K CA 1.626 57.997 56.287 0.141 0.000 0.927 190 K CB -0.329 32.209 32.500 0.062 0.000 0.716 190 K HN 0.086 nan 8.250 nan 0.000 0.450 191 K N -0.142 120.317 120.400 0.098 0.000 2.002 191 K HA -0.071 4.249 4.320 0.000 0.000 0.209 191 K C 1.834 178.508 176.600 0.122 0.000 1.048 191 K CA 1.864 58.121 56.287 -0.050 0.000 0.930 191 K CB -0.727 31.471 32.500 -0.505 0.000 0.714 191 K HN 0.190 nan 8.250 nan 0.000 0.438 192 F N -0.376 119.730 119.950 0.261 0.000 2.065 192 F HA -0.215 4.312 4.527 0.000 0.000 0.298 192 F C 2.309 178.228 175.800 0.198 0.000 1.112 192 F CA 2.039 60.207 58.000 0.280 0.000 1.212 192 F CB -0.947 38.195 39.000 0.237 0.000 0.975 192 F HN 0.140 nan 8.300 nan 0.000 0.476 193 Y N 1.207 121.676 120.300 0.283 0.000 2.081 193 Y HA -0.381 4.169 4.550 0.000 0.000 0.280 193 Y C 2.796 178.768 175.900 0.119 0.000 1.163 193 Y CA 2.185 60.380 58.100 0.159 0.000 1.135 193 Y CB -0.557 37.964 38.460 0.102 0.000 0.970 193 Y HN 0.106 nan 8.280 nan 0.000 0.498 194 S N -0.015 115.757 115.700 0.120 0.000 2.399 194 S HA -0.258 4.212 4.470 0.000 0.000 0.231 194 S C 1.795 176.379 174.600 -0.027 0.000 1.022 194 S CA 1.666 59.865 58.200 -0.003 0.000 0.983 194 S CB -0.677 62.555 63.200 0.053 0.000 0.803 194 S HN 0.562 nan 8.310 nan 0.000 0.480 195 M N 1.068 120.687 119.600 0.032 0.000 2.686 195 M HA 0.171 4.652 4.480 0.000 0.000 0.246 195 M C 1.810 178.130 176.300 0.035 0.000 1.096 195 M CA 0.842 56.167 55.300 0.041 0.000 1.076 195 M CB -0.062 32.591 32.600 0.088 0.000 1.504 195 M HN 0.718 nan 8.290 nan 0.000 0.524 196 G N -0.886 107.914 108.800 -0.001 0.000 2.905 196 G HA2 -0.173 3.787 3.960 0.000 0.000 0.196 196 G HA3 -0.173 3.787 3.960 0.000 0.000 0.196 196 G C 0.114 175.045 174.900 0.051 0.000 1.044 196 G CA -0.558 44.541 45.100 -0.001 0.000 0.778 196 G HN 0.380 nan 8.290 nan 0.000 0.474 197 C N 2.188 121.576 119.300 0.147 0.000 2.502 197 C HA 0.312 4.772 4.460 0.000 0.000 0.404 197 C C 1.708 176.843 174.990 0.241 0.000 1.409 197 C CA 1.164 60.322 59.018 0.234 0.000 1.648 197 C CB -0.988 26.917 27.740 0.274 0.000 2.571 197 C HN 0.684 nan 8.230 nan 0.000 0.601 198 Y N -0.131 120.234 120.300 0.108 0.000 2.462 198 Y HA 0.415 4.965 4.550 0.000 0.000 0.261 198 Y C 0.482 176.489 175.900 0.180 0.000 1.146 198 Y CA -0.111 58.070 58.100 0.136 0.000 1.283 198 Y CB -0.205 38.307 38.460 0.086 0.000 1.090 198 Y HN 0.767 nan 8.280 nan 0.000 0.526 199 E N 0.703 120.625 120.200 -0.464 0.000 2.481 199 E HA 0.444 4.794 4.350 0.000 0.000 0.301 199 E C -2.226 174.213 176.600 -0.270 0.000 0.948 199 E CA -0.652 55.453 56.400 -0.492 0.000 0.804 199 E CB 1.241 30.360 29.700 -0.968 0.000 1.265 199 E HN 0.155 nan 8.360 nan 0.000 0.406 200 I N 2.901 123.362 120.570 -0.181 0.000 2.389 200 I HA 0.263 4.433 4.170 0.000 0.000 0.288 200 I C 0.075 176.059 176.117 -0.221 0.000 0.999 200 I CA -0.414 60.760 61.300 -0.210 0.000 1.129 200 I CB 1.738 39.627 38.000 -0.185 0.000 1.288 200 I HN 0.349 nan 8.210 nan 0.000 0.444 201 S N 6.763 122.322 115.700 -0.234 0.000 2.513 201 S HA 0.639 5.109 4.470 0.000 0.000 0.276 201 S C -0.392 173.949 174.600 -0.432 0.000 1.254 201 S CA -0.546 57.510 58.200 -0.241 0.000 1.053 201 S CB 0.285 63.423 63.200 -0.104 0.000 0.958 201 S HN 0.468 nan 8.310 nan 0.000 0.491 202 L N 4.738 125.763 121.223 -0.329 0.000 2.264 202 L HA 0.580 4.920 4.340 0.000 0.000 0.289 202 L C 0.842 177.487 176.870 -0.375 0.000 1.044 202 L CA -0.664 53.965 54.840 -0.352 0.000 0.807 202 L CB 1.157 43.091 42.059 -0.208 0.000 1.192 202 L HN 0.759 nan 8.230 nan 0.000 0.425 203 G N 0.700 109.172 108.800 -0.546 0.000 2.415 203 G HA2 0.369 4.329 3.960 0.000 0.000 0.327 203 G HA3 0.369 4.329 3.960 0.000 0.000 0.327 203 G C -1.091 173.611 174.900 -0.329 0.000 1.182 203 G CA -0.202 44.633 45.100 -0.442 0.000 0.924 203 G HN 0.558 nan 8.290 nan 0.000 0.470 204 D N 1.713 121.934 120.400 -0.299 0.000 2.590 204 D HA 0.136 4.776 4.640 0.000 0.000 0.280 204 D C 1.970 178.050 176.300 -0.367 0.000 1.197 204 D CA -0.121 53.730 54.000 -0.248 0.000 0.967 204 D CB 0.336 41.053 40.800 -0.138 0.000 0.987 204 D HN 0.316 nan 8.370 nan 0.000 0.508 205 T N -0.481 113.785 114.554 -0.479 0.000 2.822 205 T HA -0.210 4.140 4.350 0.000 0.000 0.270 205 T C 1.785 176.290 174.700 -0.325 0.000 1.064 205 T CA 1.227 62.913 62.100 -0.689 0.000 1.131 205 T CB -0.454 68.191 68.868 -0.371 0.000 0.858 205 T HN 0.522 nan 8.240 nan 0.000 0.483 206 I N -2.027 118.461 120.570 -0.136 0.000 3.956 206 I HA 0.543 4.713 4.170 0.000 0.000 0.333 206 I C 1.662 177.870 176.117 0.152 0.000 1.302 206 I CA -0.108 61.220 61.300 0.047 0.000 1.122 206 I CB -0.855 37.147 38.000 0.002 0.000 1.013 206 I HN 0.302 nan 8.210 nan 0.000 0.405 207 G N 2.744 111.595 108.800 0.085 0.000 2.321 207 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 207 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 207 G C 0.833 175.751 174.900 0.031 0.000 1.018 207 G CA 0.754 45.940 45.100 0.143 0.000 0.855 207 G HN 0.652 nan 8.290 nan 0.000 0.507 208 V N -2.371 117.433 119.914 -0.184 0.000 3.406 208 V HA 0.516 4.636 4.120 0.000 0.000 0.263 208 V C 1.653 177.585 176.094 -0.270 0.000 1.172 208 V CA 0.807 62.829 62.300 -0.464 0.000 1.140 208 V CB -0.380 31.192 31.823 -0.418 0.000 0.784 208 V HN 1.023 nan 8.190 nan 0.000 0.467 209 G N 1.538 110.247 108.800 -0.152 0.000 2.491 209 G HA2 0.462 4.422 3.960 0.000 0.000 0.242 209 G HA3 0.462 4.422 3.960 0.000 0.000 0.242 209 G C 0.060 174.914 174.900 -0.076 0.000 1.266 209 G CA 0.722 45.758 45.100 -0.106 0.000 0.844 209 G HN 0.699 nan 8.290 nan 0.000 0.571 210 T N 0.164 114.679 114.554 -0.064 0.000 2.926 210 T HA 0.547 4.897 4.350 0.000 0.000 0.289 210 T C -2.000 172.681 174.700 -0.032 0.000 1.054 210 T CA -1.641 60.434 62.100 -0.040 0.000 1.015 210 T CB 2.261 71.104 68.868 -0.042 0.000 1.167 210 T HN 0.135 nan 8.240 nan 0.000 0.526 211 P HA -0.091 nan 4.420 nan 0.000 0.216 211 P C 1.743 179.029 177.300 -0.023 0.000 1.154 211 P CA 1.608 64.697 63.100 -0.018 0.000 0.865 211 P CB -0.343 31.350 31.700 -0.011 0.000 0.789 212 G N -0.615 108.170 108.800 -0.025 0.000 2.403 212 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 212 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 212 G C 1.358 176.239 174.900 -0.032 0.000 1.154 212 G CA 0.341 45.426 45.100 -0.026 0.000 0.784 212 G HN 0.145 nan 8.290 nan 0.000 0.538 213 I N 0.655 121.201 120.570 -0.039 0.000 2.394 213 I HA -0.047 4.123 4.170 0.000 0.000 0.251 213 I C 2.492 178.580 176.117 -0.048 0.000 1.136 213 I CA 0.979 62.251 61.300 -0.047 0.000 1.425 213 I CB -0.798 37.167 38.000 -0.059 0.000 1.079 213 I HN 0.231 nan 8.210 nan 0.000 0.425 214 M N 1.336 120.909 119.600 -0.045 0.000 2.123 214 M HA -0.173 4.307 4.480 0.000 0.000 0.263 214 M C 2.228 178.503 176.300 -0.041 0.000 1.069 214 M CA 1.837 57.110 55.300 -0.045 0.000 1.133 214 M CB -0.530 32.048 32.600 -0.038 0.000 1.356 214 M HN 0.028 nan 8.290 nan 0.000 0.415 215 K N -0.334 120.046 120.400 -0.034 0.000 2.057 215 K HA -0.189 4.131 4.320 0.000 0.000 0.207 215 K C 1.510 178.091 176.600 -0.033 0.000 1.049 215 K CA 1.914 58.183 56.287 -0.031 0.000 0.931 215 K CB -0.270 32.215 32.500 -0.025 0.000 0.714 215 K HN 0.381 nan 8.250 nan 0.000 0.440 216 D N 0.609 120.989 120.400 -0.032 0.000 2.117 216 D HA -0.196 4.444 4.640 0.000 0.000 0.197 216 D C 1.891 178.170 176.300 -0.035 0.000 0.987 216 D CA 0.932 54.913 54.000 -0.031 0.000 0.829 216 D CB -0.102 40.680 40.800 -0.030 0.000 0.961 216 D HN 0.260 nan 8.370 nan 0.000 0.460 217 M N 0.758 120.333 119.600 -0.042 0.000 2.067 217 M HA -0.129 4.351 4.480 0.000 0.000 0.260 217 M C 2.197 178.468 176.300 -0.049 0.000 1.069 217 M CA 1.203 56.474 55.300 -0.047 0.000 1.117 217 M CB -0.685 31.879 32.600 -0.059 0.000 1.334 217 M HN -0.007 nan 8.290 nan 0.000 0.407 218 L N -0.638 120.555 121.223 -0.051 0.000 2.083 218 L HA -0.208 4.133 4.340 0.000 0.000 0.209 218 L C 2.654 179.496 176.870 -0.047 0.000 1.083 218 L CA 1.315 56.123 54.840 -0.053 0.000 0.752 218 L CB -0.775 41.254 42.059 -0.050 0.000 0.899 218 L HN 0.399 nan 8.230 nan 0.000 0.433 219 S N -0.335 115.341 115.700 -0.040 0.000 2.359 219 S HA -0.229 4.241 4.470 0.000 0.000 0.224 219 S C 2.098 176.677 174.600 -0.035 0.000 1.035 219 S CA 1.505 59.684 58.200 -0.035 0.000 1.018 219 S CB -0.077 63.106 63.200 -0.029 0.000 0.876 219 S HN 0.483 nan 8.310 nan 0.000 0.448 220 A N 0.546 123.345 122.820 -0.033 0.000 1.898 220 A HA 0.021 4.341 4.320 0.000 0.000 0.216 220 A C 2.294 179.857 177.584 -0.035 0.000 1.181 220 A CA 1.604 53.623 52.037 -0.030 0.000 0.620 220 A CB -0.888 18.097 19.000 -0.026 0.000 0.819 220 A HN 0.444 nan 8.150 nan 0.000 0.442 221 V N -0.048 119.840 119.914 -0.043 0.000 2.407 221 V HA -0.313 3.807 4.120 0.000 0.000 0.248 221 V C 2.558 178.611 176.094 -0.067 0.000 1.055 221 V CA 2.204 64.473 62.300 -0.052 0.000 1.049 221 V CB -0.797 30.989 31.823 -0.062 0.000 0.662 221 V HN 0.573 nan 8.190 nan 0.000 0.455 222 M N -0.716 118.845 119.600 -0.065 0.000 2.374 222 M HA -0.156 4.324 4.480 0.000 0.000 0.264 222 M C 2.283 178.546 176.300 -0.062 0.000 1.067 222 M CA 1.281 56.539 55.300 -0.071 0.000 1.103 222 M CB -0.321 32.244 32.600 -0.058 0.000 1.402 222 M HN 0.338 nan 8.290 nan 0.000 0.444 223 Q N 0.271 120.042 119.800 -0.048 0.000 2.167 223 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 223 Q C 1.676 177.652 176.000 -0.040 0.000 0.970 223 Q CA 1.181 56.962 55.803 -0.037 0.000 0.855 223 Q CB -0.141 28.580 28.738 -0.027 0.000 0.911 223 Q HN 0.569 nan 8.270 nan 0.000 0.438 224 E N -0.128 120.043 120.200 -0.049 0.000 2.201 224 E HA 0.096 4.447 4.350 0.000 0.000 0.193 224 E C 0.326 176.868 176.600 -0.097 0.000 0.957 224 E CA 0.237 56.609 56.400 -0.046 0.000 0.858 224 E CB 0.789 30.473 29.700 -0.026 0.000 0.816 224 E HN 0.013 nan 8.360 nan 0.000 0.475 225 V N 4.373 124.191 119.914 -0.161 0.000 2.540 225 V HA 0.247 4.367 4.120 0.000 0.000 0.302 225 V C -2.399 173.509 176.094 -0.311 0.000 1.035 225 V CA -2.157 59.938 62.300 -0.342 0.000 0.873 225 V CB 1.868 33.478 31.823 -0.355 0.000 0.992 225 V HN -0.004 nan 8.190 nan 0.000 0.428 226 P HA -0.010 nan 4.420 nan 0.000 0.262 226 P C 0.775 177.970 177.300 -0.175 0.000 1.182 226 P CA -0.054 62.919 63.100 -0.212 0.000 0.761 226 P CB 1.040 32.644 31.700 -0.160 0.000 0.795 227 L N 4.851 126.010 121.223 -0.107 0.000 2.051 227 L HA -0.230 4.110 4.340 0.000 0.000 0.214 227 L C 2.401 179.227 176.870 -0.073 0.000 1.076 227 L CA 2.502 57.292 54.840 -0.084 0.000 0.758 227 L CB -1.516 40.510 42.059 -0.056 0.000 0.890 227 L HN 0.506 nan 8.230 nan 0.000 0.433 228 A N -1.452 121.338 122.820 -0.050 0.000 2.216 228 A HA 0.147 4.468 4.320 0.000 0.000 0.214 228 A C 2.025 179.587 177.584 -0.037 0.000 1.160 228 A CA 1.197 53.218 52.037 -0.027 0.000 0.725 228 A CB -0.800 18.204 19.000 0.007 0.000 0.784 228 A HN 0.495 nan 8.150 nan 0.000 0.472 229 A N -1.313 121.462 122.820 -0.076 0.000 2.430 229 A HA 0.563 4.883 4.320 0.000 0.000 0.243 229 A C 0.116 177.615 177.584 -0.141 0.000 1.254 229 A CA -0.137 51.842 52.037 -0.096 0.000 0.914 229 A CB -0.005 18.957 19.000 -0.064 0.000 0.998 229 A HN 0.283 nan 8.150 nan 0.000 0.515 230 L N -0.310 120.836 121.223 -0.128 0.000 2.344 230 L HA 0.817 5.158 4.340 0.000 0.000 0.272 230 L C 0.267 177.069 176.870 -0.114 0.000 1.035 230 L CA -0.287 54.476 54.840 -0.128 0.000 0.807 230 L CB 1.512 43.502 42.059 -0.116 0.000 1.237 230 L HN 0.208 nan 8.230 nan 0.000 0.442 231 A N 1.580 124.328 122.820 -0.120 0.000 2.556 231 A HA 0.857 5.177 4.320 0.000 0.000 0.294 231 A C -1.626 175.902 177.584 -0.094 0.000 1.091 231 A CA -0.582 51.397 52.037 -0.097 0.000 0.704 231 A CB 1.938 20.879 19.000 -0.100 0.000 1.300 231 A HN 0.377 nan 8.150 nan 0.000 0.406 232 V N 1.352 121.231 119.914 -0.058 0.000 2.604 232 V HA 0.487 4.607 4.120 0.000 0.000 0.305 232 V C -0.834 175.284 176.094 0.040 0.000 1.043 232 V CA -0.333 61.945 62.300 -0.038 0.000 0.888 232 V CB 1.728 33.531 31.823 -0.033 0.000 0.995 232 V HN 0.966 nan 8.190 nan 0.000 0.429 233 H N 4.968 123.989 119.070 -0.081 0.000 2.887 233 H HA 0.479 5.035 4.556 0.000 0.000 0.300 233 H C -1.070 174.261 175.328 0.005 0.000 1.038 233 H CA -0.637 55.410 56.048 -0.003 0.000 1.352 233 H CB 0.826 30.618 29.762 0.049 0.000 1.473 233 H HN 0.715 nan 8.280 nan 0.000 0.503 234 C N 4.441 123.908 119.300 0.279 0.000 2.355 234 C HA 0.312 4.772 4.460 0.000 0.000 0.332 234 C C 0.265 175.436 174.990 0.302 0.000 1.255 234 C CA -0.643 58.477 59.018 0.169 0.000 1.792 234 C CB 0.437 28.238 27.740 0.100 0.000 2.300 234 C HN 0.840 nan 8.230 nan 0.000 0.515 235 H N 0.590 119.688 119.070 0.047 0.000 2.467 235 H HA 0.113 4.669 4.556 0.000 0.000 0.331 235 H C -0.186 175.182 175.328 0.067 0.000 1.120 235 H CA -0.141 55.942 56.048 0.058 0.000 1.270 235 H CB 1.478 31.256 29.762 0.027 0.000 1.466 235 H HN 0.646 nan 8.280 nan 0.000 0.504 236 D N 1.375 121.843 120.400 0.113 0.000 2.336 236 D HA 0.007 4.647 4.640 0.000 0.000 0.228 236 D C 1.136 177.474 176.300 0.064 0.000 1.120 236 D CA 0.150 54.196 54.000 0.077 0.000 0.839 236 D CB 0.220 41.037 40.800 0.028 0.000 0.932 236 D HN 0.523 nan 8.370 nan 0.000 0.509 237 T N -0.553 114.063 114.554 0.103 0.000 2.721 237 T HA -0.235 4.115 4.350 0.000 0.000 0.268 237 T C 1.014 175.658 174.700 -0.093 0.000 1.038 237 T CA 1.355 63.473 62.100 0.030 0.000 1.145 237 T CB -0.252 68.703 68.868 0.144 0.000 0.858 237 T HN 0.390 nan 8.240 nan 0.000 0.459 238 Y N -0.173 120.138 120.300 0.018 0.000 2.507 238 Y HA 0.430 4.980 4.550 0.000 0.000 0.254 238 Y C 1.686 177.590 175.900 0.007 0.000 1.171 238 Y CA -0.249 57.857 58.100 0.010 0.000 1.238 238 Y CB 0.556 39.020 38.460 0.008 0.000 1.148 238 Y HN 0.295 nan 8.280 nan 0.000 0.525 239 G N 0.352 109.219 108.800 0.112 0.000 2.143 239 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 239 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 239 G C 0.723 175.667 174.900 0.074 0.000 0.991 239 G CA 0.351 45.493 45.100 0.069 0.000 0.689 239 G HN 0.349 nan 8.290 nan 0.000 0.522 240 Q N -0.968 118.889 119.800 0.094 0.000 2.217 240 Q HA 0.512 4.852 4.340 0.000 0.000 0.217 240 Q C 2.401 178.434 176.000 0.056 0.000 0.844 240 Q CA 0.784 56.626 55.803 0.065 0.000 0.957 240 Q CB 0.361 29.133 28.738 0.056 0.000 1.127 240 Q HN 0.768 nan 8.270 nan 0.000 0.503 241 A N 1.349 124.211 122.820 0.070 0.000 1.865 241 A HA -0.191 4.130 4.320 0.000 0.000 0.217 241 A C 2.035 179.651 177.584 0.052 0.000 1.191 241 A CA 1.429 53.509 52.037 0.071 0.000 0.623 241 A CB -0.488 18.563 19.000 0.084 0.000 0.826 241 A HN 0.305 nan 8.150 nan 0.000 0.444 242 L N -0.638 120.612 121.223 0.044 0.000 2.072 242 L HA 0.046 4.386 4.340 0.000 0.000 0.205 242 L C 2.763 179.651 176.870 0.029 0.000 1.079 242 L CA 1.928 56.790 54.840 0.037 0.000 0.752 242 L CB -0.811 41.271 42.059 0.038 0.000 0.906 242 L HN 0.364 nan 8.230 nan 0.000 0.436 243 A N -0.462 122.375 122.820 0.028 0.000 1.877 243 A HA -0.260 4.060 4.320 0.000 0.000 0.216 243 A C 2.104 179.695 177.584 0.013 0.000 1.186 243 A CA 2.173 54.222 52.037 0.019 0.000 0.620 243 A CB -0.977 18.035 19.000 0.019 0.000 0.822 243 A HN 0.659 nan 8.150 nan 0.000 0.443 244 N N -0.918 117.790 118.700 0.014 0.000 2.166 244 N HA -0.111 4.629 4.740 0.000 0.000 0.186 244 N C 1.578 177.089 175.510 0.003 0.000 1.019 244 N CA 1.588 54.641 53.050 0.004 0.000 0.856 244 N CB -0.220 38.269 38.487 0.004 0.000 0.993 244 N HN 0.460 nan 8.380 nan 0.000 0.426 245 T N 1.810 116.371 114.554 0.013 0.000 2.821 245 T HA -0.052 4.298 4.350 0.000 0.000 0.267 245 T C 1.815 176.516 174.700 0.001 0.000 1.046 245 T CA 0.420 62.526 62.100 0.009 0.000 1.139 245 T CB -0.134 68.745 68.868 0.019 0.000 0.871 245 T HN 0.172 nan 8.240 nan 0.000 0.454 246 L N 0.735 121.961 121.223 0.005 0.000 2.046 246 L HA -0.048 4.292 4.340 0.000 0.000 0.208 246 L C 2.358 179.225 176.870 -0.005 0.000 1.077 246 L CA 1.927 56.768 54.840 0.001 0.000 0.747 246 L CB -0.768 41.295 42.059 0.006 0.000 0.896 246 L HN 0.304 nan 8.230 nan 0.000 0.432 247 M N 0.409 120.005 119.600 -0.006 0.000 2.117 247 M HA -0.133 4.347 4.480 0.000 0.000 0.262 247 M C 2.259 178.549 176.300 -0.017 0.000 1.065 247 M CA 2.189 57.482 55.300 -0.011 0.000 1.114 247 M CB -0.759 31.833 32.600 -0.013 0.000 1.361 247 M HN 0.264 nan 8.290 nan 0.000 0.408 248 A N 0.023 122.832 122.820 -0.018 0.000 1.908 248 A HA -0.137 4.183 4.320 0.000 0.000 0.218 248 A C 2.207 179.777 177.584 -0.023 0.000 1.181 248 A CA 1.892 53.914 52.037 -0.025 0.000 0.627 248 A CB -1.182 17.802 19.000 -0.026 0.000 0.818 248 A HN 0.594 nan 8.150 nan 0.000 0.445 249 L N -0.852 120.360 121.223 -0.018 0.000 2.083 249 L HA -0.255 4.085 4.340 0.000 0.000 0.209 249 L C 2.826 179.687 176.870 -0.016 0.000 1.083 249 L CA 1.547 56.377 54.840 -0.016 0.000 0.752 249 L CB -0.649 41.403 42.059 -0.012 0.000 0.899 249 L HN 0.517 nan 8.230 nan 0.000 0.433 250 Q N -0.825 118.966 119.800 -0.014 0.000 2.224 250 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 250 Q C 2.085 178.076 176.000 -0.017 0.000 0.970 250 Q CA 0.998 56.792 55.803 -0.014 0.000 0.865 250 Q CB 0.000 28.731 28.738 -0.012 0.000 0.922 250 Q HN 0.486 nan 8.270 nan 0.000 0.445 251 M N -1.430 118.158 119.600 -0.020 0.000 2.595 251 M HA 0.078 4.558 4.480 0.000 0.000 0.248 251 M C 1.081 177.366 176.300 -0.026 0.000 1.119 251 M CA 1.077 56.362 55.300 -0.024 0.000 1.079 251 M CB 0.470 33.053 32.600 -0.029 0.000 1.472 251 M HN 0.459 nan 8.290 nan 0.000 0.501 252 G N 0.141 108.927 108.800 -0.024 0.000 2.184 252 G HA2 -0.174 3.786 3.960 0.000 0.000 0.206 252 G HA3 -0.174 3.786 3.960 0.000 0.000 0.206 252 G C 0.132 175.015 174.900 -0.028 0.000 0.995 252 G CA -0.176 44.910 45.100 -0.024 0.000 0.651 252 G HN 0.276 nan 8.290 nan 0.000 0.511 253 V N 2.010 121.905 119.914 -0.033 0.000 2.655 253 V HA 0.436 4.556 4.120 0.000 0.000 0.300 253 V C 1.509 177.585 176.094 -0.030 0.000 1.044 253 V CA 1.314 63.591 62.300 -0.039 0.000 1.095 253 V CB 1.548 33.345 31.823 -0.044 0.000 0.952 253 V HN 0.987 nan 8.190 nan 0.000 0.485 254 S N 2.416 118.098 115.700 -0.031 0.000 2.701 254 S HA 0.266 4.736 4.470 0.000 0.000 0.242 254 S C -0.185 174.399 174.600 -0.026 0.000 1.025 254 S CA -0.100 58.087 58.200 -0.022 0.000 1.016 254 S CB 0.818 64.011 63.200 -0.011 0.000 0.977 254 S HN 0.717 nan 8.310 nan 0.000 0.546 255 V N 1.211 121.103 119.914 -0.036 0.000 2.531 255 V HA 0.818 4.938 4.120 0.000 0.000 0.301 255 V C -1.488 174.580 176.094 -0.043 0.000 1.034 255 V CA -0.544 61.732 62.300 -0.041 0.000 0.865 255 V CB 1.765 33.559 31.823 -0.048 0.000 0.995 255 V HN 0.215 nan 8.190 nan 0.000 0.424 256 V N 5.372 125.261 119.914 -0.041 0.000 2.656 256 V HA 0.599 4.719 4.120 0.000 0.000 0.307 256 V C -0.964 175.098 176.094 -0.053 0.000 1.051 256 V CA -0.666 61.612 62.300 -0.037 0.000 0.893 256 V CB 2.157 33.966 31.823 -0.024 0.000 0.999 256 V HN 0.927 nan 8.190 nan 0.000 0.426 257 D N 2.613 122.971 120.400 -0.070 0.000 2.177 257 D HA 0.757 5.397 4.640 0.000 0.000 0.247 257 D C -0.118 176.101 176.300 -0.135 0.000 1.063 257 D CA 0.081 53.987 54.000 -0.156 0.000 0.867 257 D CB 1.844 42.436 40.800 -0.346 0.000 1.168 257 D HN 0.791 nan 8.370 nan 0.000 0.445 258 S N -0.369 115.256 115.700 -0.125 0.000 2.587 258 S HA 0.557 5.027 4.470 0.000 0.000 0.269 258 S C -0.846 173.721 174.600 -0.055 0.000 1.154 258 S CA -1.026 57.139 58.200 -0.059 0.000 0.824 258 S CB 1.675 64.860 63.200 -0.024 0.000 1.118 258 S HN 0.187 nan 8.310 nan 0.000 0.462 259 S N 0.487 116.171 115.700 -0.026 0.000 2.525 259 S HA 0.537 5.007 4.470 0.000 0.000 0.290 259 S C 1.295 175.881 174.600 -0.023 0.000 1.152 259 S CA -0.519 57.666 58.200 -0.026 0.000 1.072 259 S CB 0.798 63.986 63.200 -0.021 0.000 1.027 259 S HN 0.823 nan 8.310 nan 0.000 0.500 260 V N 4.050 123.951 119.914 -0.021 0.000 2.220 260 V HA -0.218 3.902 4.120 0.000 0.000 0.250 260 V C 2.024 178.109 176.094 -0.015 0.000 1.053 260 V CA 2.474 64.765 62.300 -0.015 0.000 1.019 260 V CB -1.077 30.742 31.823 -0.007 0.000 0.646 260 V HN 1.002 nan 8.190 nan 0.000 0.455 261 A N -0.954 121.854 122.820 -0.021 0.000 2.713 261 A HA 0.554 4.874 4.320 0.000 0.000 0.296 261 A C 1.310 178.875 177.584 -0.032 0.000 1.255 261 A CA 0.582 52.605 52.037 -0.024 0.000 0.955 261 A CB -0.139 18.846 19.000 -0.026 0.000 1.149 261 A HN 1.614 nan 8.150 nan 0.000 0.538 262 G N -0.193 108.588 108.800 -0.032 0.000 2.182 262 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 262 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 262 G C 0.063 174.931 174.900 -0.054 0.000 1.042 262 G CA 0.202 45.277 45.100 -0.041 0.000 0.775 262 G HN 0.518 nan 8.290 nan 0.000 0.501 263 L N 0.078 121.272 121.223 -0.047 0.000 2.456 263 L HA 0.487 4.827 4.340 0.000 0.000 0.272 263 L C 1.315 178.150 176.870 -0.058 0.000 1.189 263 L CA 1.006 55.816 54.840 -0.050 0.000 0.846 263 L CB 0.767 42.801 42.059 -0.042 0.000 1.111 263 L HN 1.302 nan 8.230 nan 0.000 0.475 264 G N 1.851 110.616 108.800 -0.058 0.000 3.190 264 G HA2 0.079 4.039 3.960 0.000 0.000 0.686 264 G HA3 0.079 4.039 3.960 0.000 0.000 0.686 264 G C -0.273 174.568 174.900 -0.098 0.000 1.033 264 G CA -0.540 44.525 45.100 -0.059 0.000 0.797 264 G HN 1.017 nan 8.290 nan 0.000 0.567 265 G N -0.406 108.356 108.800 -0.064 0.000 2.795 265 G HA2 0.833 4.793 3.960 0.000 0.000 0.267 265 G HA3 0.833 4.793 3.960 0.000 0.000 0.267 265 G C 0.604 175.489 174.900 -0.026 0.000 1.362 265 G CA 0.202 45.262 45.100 -0.066 0.000 1.048 265 G HN 2.296 nan 8.290 nan 0.000 0.547 266 C N 0.199 119.504 119.300 0.009 0.000 2.281 266 C HA 0.733 5.193 4.460 0.000 0.000 0.325 266 C C -1.797 173.231 174.990 0.064 0.000 1.282 266 C CA -1.990 57.077 59.018 0.081 0.000 1.640 266 C CB 0.542 28.340 27.740 0.097 0.000 2.288 266 C HN 0.478 nan 8.230 nan 0.000 0.507 271 G N 0.306 109.086 108.800 -0.033 0.000 3.993 271 G HA2 0.570 4.530 3.960 0.000 0.000 0.294 271 G HA3 0.570 4.530 3.960 0.000 0.000 0.294 271 G C 0.159 175.028 174.900 -0.051 0.000 1.043 271 G CA 0.529 45.608 45.100 -0.035 0.000 0.839 271 G HN 0.612 nan 8.290 nan 0.000 0.516 272 A N 0.661 123.442 122.820 -0.066 0.000 2.275 272 A HA 0.797 5.117 4.320 0.000 0.000 0.282 272 A C 1.147 178.687 177.584 -0.074 0.000 1.275 272 A CA 0.300 52.284 52.037 -0.088 0.000 0.842 272 A CB 0.180 19.096 19.000 -0.140 0.000 1.280 272 A HN 0.883 nan 8.150 nan 0.000 0.508 273 S N -1.833 113.818 115.700 -0.081 0.000 2.681 273 S HA 0.641 5.111 4.470 0.000 0.000 0.270 273 S C 0.676 175.213 174.600 -0.106 0.000 1.209 273 S CA -0.098 58.053 58.200 -0.081 0.000 0.988 273 S CB 1.124 64.282 63.200 -0.071 0.000 1.006 273 S HN 1.312 nan 8.310 nan 0.000 0.558 274 G N 0.425 109.125 108.800 -0.166 0.000 2.694 274 G HA2 0.286 4.246 3.960 0.000 0.000 0.212 274 G HA3 0.286 4.246 3.960 0.000 0.000 0.212 274 G C -0.081 174.511 174.900 -0.514 0.000 2.030 274 G CA -0.555 44.322 45.100 -0.371 0.000 0.731 274 G HN 0.665 nan 8.290 nan 0.000 0.795 275 N N 0.440 118.883 118.700 -0.428 0.000 2.424 275 N HA 0.214 4.954 4.740 0.000 0.000 0.257 275 N C -0.504 174.983 175.510 -0.039 0.000 1.250 275 N CA -0.429 52.519 53.050 -0.170 0.000 0.946 275 N CB 1.785 40.262 38.487 -0.017 0.000 1.175 275 N HN 0.220 nan 8.380 nan 0.000 0.477 276 L N 1.305 122.555 121.223 0.045 0.000 2.410 276 L HA 0.263 4.603 4.340 0.000 0.000 0.273 276 L C 0.112 176.989 176.870 0.012 0.000 1.144 276 L CA -0.360 54.501 54.840 0.036 0.000 0.863 276 L CB -0.028 42.070 42.059 0.064 0.000 1.140 276 L HN 0.560 nan 8.230 nan 0.000 0.463 277 A N 3.871 126.691 122.820 -0.000 0.000 2.492 277 A HA 0.261 4.581 4.320 0.000 0.000 0.254 277 A C 1.255 178.839 177.584 0.001 0.000 1.091 277 A CA 0.447 52.479 52.037 -0.007 0.000 0.768 277 A CB -0.253 18.738 19.000 -0.014 0.000 1.028 277 A HN 0.961 nan 8.150 nan 0.000 0.498 278 T N 2.394 116.945 114.554 -0.005 0.000 2.833 278 T HA -0.123 4.227 4.350 0.000 0.000 0.269 278 T C 1.528 176.233 174.700 0.008 0.000 1.054 278 T CA 2.231 64.329 62.100 -0.004 0.000 1.135 278 T CB -0.147 68.712 68.868 -0.016 0.000 0.869 278 T HN 0.827 nan 8.240 nan 0.000 0.466 279 E N 1.225 121.431 120.200 0.010 0.000 2.106 279 E HA -0.078 4.272 4.350 0.000 0.000 0.192 279 E C 2.001 178.636 176.600 0.058 0.000 0.984 279 E CA 1.016 57.432 56.400 0.027 0.000 0.806 279 E CB -0.194 29.513 29.700 0.011 0.000 0.750 279 E HN 0.393 nan 8.360 nan 0.000 0.458 280 D N 0.182 120.603 120.400 0.035 0.000 2.144 280 D HA -0.127 4.513 4.640 0.000 0.000 0.200 280 D C 1.826 178.187 176.300 0.101 0.000 0.978 280 D CA 0.533 54.566 54.000 0.055 0.000 0.833 280 D CB -0.236 40.572 40.800 0.012 0.000 0.961 280 D HN 0.077 nan 8.370 nan 0.000 0.470 281 L N 1.002 122.260 121.223 0.059 0.000 2.027 281 L HA -0.114 4.226 4.340 0.000 0.000 0.206 281 L C 2.248 179.146 176.870 0.046 0.000 1.074 281 L CA 1.369 56.237 54.840 0.046 0.000 0.745 281 L CB -0.706 41.364 42.059 0.019 0.000 0.898 281 L HN 0.088 nan 8.230 nan 0.000 0.433 282 V N -2.329 117.612 119.914 0.044 0.000 2.626 282 V HA -0.254 3.866 4.120 0.000 0.000 0.252 282 V C 2.363 178.487 176.094 0.050 0.000 1.067 282 V CA 1.678 63.993 62.300 0.025 0.000 1.081 282 V CB -1.606 30.224 31.823 0.012 0.000 0.686 282 V HN 0.590 nan 8.190 nan 0.000 0.468 283 Y N 0.781 121.071 120.300 -0.016 0.000 2.163 283 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 283 Y C 2.607 178.502 175.900 -0.008 0.000 1.136 283 Y CA 2.596 60.690 58.100 -0.010 0.000 1.147 283 Y CB -0.153 38.302 38.460 -0.008 0.000 0.987 283 Y HN 0.269 nan 8.280 nan 0.000 0.509 284 M N -0.484 119.164 119.600 0.080 0.000 2.067 284 M HA -0.224 4.257 4.480 0.000 0.000 0.260 284 M C 2.029 178.288 176.300 -0.069 0.000 1.069 284 M CA 1.994 57.294 55.300 -0.001 0.000 1.117 284 M CB -0.414 32.220 32.600 0.057 0.000 1.334 284 M HN 0.409 nan 8.290 nan 0.000 0.407 285 L N -0.034 121.164 121.223 -0.041 0.000 2.043 285 L HA -0.260 4.080 4.340 0.000 0.000 0.212 285 L C 2.330 179.157 176.870 -0.073 0.000 1.075 285 L CA 1.710 56.521 54.840 -0.048 0.000 0.752 285 L CB -0.896 41.139 42.059 -0.040 0.000 0.891 285 L HN 0.433 nan 8.230 nan 0.000 0.432 286 E N -0.193 119.946 120.200 -0.103 0.000 2.106 286 E HA -0.155 4.196 4.350 0.000 0.000 0.192 286 E C 2.209 178.717 176.600 -0.153 0.000 0.984 286 E CA 0.884 57.216 56.400 -0.114 0.000 0.806 286 E CB -0.230 29.396 29.700 -0.123 0.000 0.750 286 E HN 0.569 nan 8.360 nan 0.000 0.458 287 G N 1.083 109.741 108.800 -0.237 0.000 2.440 287 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 287 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 287 G C 1.382 176.212 174.900 -0.117 0.000 1.154 287 G CA 0.407 45.371 45.100 -0.227 0.000 0.767 287 G HN 0.096 nan 8.290 nan 0.000 0.552 288 L N 0.738 121.909 121.223 -0.087 0.000 2.478 288 L HA 0.245 4.585 4.340 0.000 0.000 0.223 288 L C 2.292 179.140 176.870 -0.037 0.000 1.140 288 L CA 0.992 55.803 54.840 -0.050 0.000 0.842 288 L CB -0.770 41.268 42.059 -0.035 0.000 0.953 288 L HN 0.500 nan 8.230 nan 0.000 0.452 289 G N -0.487 108.289 108.800 -0.041 0.000 2.141 289 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 289 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 289 G C 0.448 175.350 174.900 0.003 0.000 0.982 289 G CA 0.071 45.159 45.100 -0.020 0.000 0.662 289 G HN 0.318 nan 8.290 nan 0.000 0.527 290 I N 1.628 122.196 120.570 -0.003 0.000 2.396 290 I HA 0.245 4.415 4.170 0.000 0.000 0.289 290 I C 1.009 177.146 176.117 0.032 0.000 1.056 290 I CA -0.954 60.356 61.300 0.016 0.000 1.365 290 I CB 0.572 38.569 38.000 -0.005 0.000 1.407 290 I HN 0.284 nan 8.210 nan 0.000 0.509 291 H N 5.513 124.572 119.070 -0.019 0.000 2.964 291 H HA 0.050 4.606 4.556 0.000 0.000 0.328 291 H C 0.878 176.197 175.328 -0.015 0.000 1.030 291 H CA 0.660 56.698 56.048 -0.016 0.000 1.445 291 H CB 0.959 30.714 29.762 -0.011 0.000 1.449 291 H HN 0.740 nan 8.280 nan 0.000 0.581 292 T N 0.227 114.383 114.554 -0.664 0.000 2.980 292 T HA 0.214 4.564 4.350 0.000 0.000 0.252 292 T C 1.565 175.897 174.700 -0.614 0.000 0.962 292 T CA 0.308 62.099 62.100 -0.515 0.000 0.932 292 T CB -0.224 68.508 68.868 -0.227 0.000 1.188 292 T HN 0.984 nan 8.240 nan 0.000 0.500 293 G N 1.219 109.640 108.800 -0.631 0.000 2.143 293 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 293 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 293 G C -0.020 174.825 174.900 -0.091 0.000 0.991 293 G CA 0.140 45.123 45.100 -0.195 0.000 0.689 293 G HN 0.818 nan 8.290 nan 0.000 0.522 294 V N 0.704 120.555 119.914 -0.105 0.000 2.630 294 V HA 0.567 4.687 4.120 0.000 0.000 0.305 294 V C 0.299 176.375 176.094 -0.030 0.000 1.046 294 V CA -1.084 61.178 62.300 -0.063 0.000 0.934 294 V CB 1.942 33.724 31.823 -0.069 0.000 1.003 294 V HN 0.379 nan 8.190 nan 0.000 0.451 295 N N 2.997 121.687 118.700 -0.018 0.000 2.457 295 N HA 0.130 4.870 4.740 0.000 0.000 0.250 295 N C 0.633 176.145 175.510 0.003 0.000 0.982 295 N CA -0.485 52.565 53.050 -0.001 0.000 0.941 295 N CB 1.578 40.067 38.487 0.004 0.000 1.120 295 N HN 0.630 nan 8.380 nan 0.000 0.505 296 L N 4.168 125.400 121.223 0.014 0.000 2.043 296 L HA -0.168 4.172 4.340 0.000 0.000 0.212 296 L C 2.176 179.061 176.870 0.024 0.000 1.075 296 L CA 1.857 56.714 54.840 0.027 0.000 0.752 296 L CB -0.420 41.671 42.059 0.054 0.000 0.891 296 L HN 0.637 nan 8.230 nan 0.000 0.432 297 Q N -0.312 119.501 119.800 0.022 0.000 1.993 297 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 297 Q C 2.216 178.224 176.000 0.014 0.000 0.984 297 Q CA 1.693 57.508 55.803 0.019 0.000 0.837 297 Q CB -0.184 28.565 28.738 0.018 0.000 0.902 297 Q HN 0.512 nan 8.270 nan 0.000 0.423 298 K N 0.898 121.303 120.400 0.009 0.000 2.001 298 K HA -0.161 4.159 4.320 0.000 0.000 0.214 298 K C 2.236 178.839 176.600 0.005 0.000 1.050 298 K CA 0.825 57.114 56.287 0.003 0.000 0.934 298 K CB -1.095 31.402 32.500 -0.005 0.000 0.718 298 K HN 0.258 nan 8.250 nan 0.000 0.443 299 L N 1.052 122.276 121.223 0.000 0.000 2.051 299 L HA -0.224 4.116 4.340 0.000 0.000 0.214 299 L C 2.426 179.304 176.870 0.014 0.000 1.076 299 L CA 1.256 56.097 54.840 0.002 0.000 0.758 299 L CB -0.234 41.823 42.059 -0.003 0.000 0.890 299 L HN 0.167 nan 8.230 nan 0.000 0.433 300 L N -0.608 120.624 121.223 0.016 0.000 2.201 300 L HA -0.217 4.123 4.340 0.000 0.000 0.212 300 L C 2.476 179.364 176.870 0.029 0.000 1.105 300 L CA 1.132 55.983 54.840 0.018 0.000 0.775 300 L CB -0.329 41.739 42.059 0.015 0.000 0.913 300 L HN 0.332 nan 8.230 nan 0.000 0.440 301 E N -0.033 120.186 120.200 0.032 0.000 2.072 301 E HA -0.193 4.157 4.350 0.000 0.000 0.191 301 E C 2.336 178.987 176.600 0.085 0.000 0.985 301 E CA 1.064 57.491 56.400 0.045 0.000 0.801 301 E CB -0.176 29.539 29.700 0.025 0.000 0.750 301 E HN 0.500 nan 8.360 nan 0.000 0.452 302 A N 1.476 124.342 122.820 0.078 0.000 1.908 302 A HA -0.131 4.189 4.320 0.000 0.000 0.218 302 A C 2.455 180.117 177.584 0.130 0.000 1.181 302 A CA 1.798 53.914 52.037 0.131 0.000 0.627 302 A CB -1.237 17.811 19.000 0.080 0.000 0.818 302 A HN 0.360 nan 8.150 nan 0.000 0.445 303 G N -0.193 108.647 108.800 0.066 0.000 2.440 303 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 303 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 303 G C 1.496 176.417 174.900 0.035 0.000 1.154 303 G CA 1.370 46.490 45.100 0.033 0.000 0.767 303 G HN 0.629 nan 8.290 nan 0.000 0.552 304 N N -0.407 118.329 118.700 0.061 0.000 2.142 304 N HA -0.107 4.633 4.740 0.000 0.000 0.186 304 N C 1.831 177.399 175.510 0.096 0.000 1.023 304 N CA 1.072 54.158 53.050 0.060 0.000 0.852 304 N CB -0.324 38.202 38.487 0.065 0.000 0.998 304 N HN 0.207 nan 8.380 nan 0.000 0.424 305 F N 1.063 121.008 119.950 -0.008 0.000 2.043 305 F HA -0.149 4.378 4.527 0.000 0.000 0.297 305 F C 2.050 177.845 175.800 -0.008 0.000 1.121 305 F CA 1.192 59.188 58.000 -0.006 0.000 1.199 305 F CB -0.993 38.005 39.000 -0.004 0.000 0.968 305 F HN 0.151 nan 8.300 nan 0.000 0.478 306 I N 0.004 120.374 120.570 -0.333 0.000 2.493 306 I HA -0.237 3.933 4.170 0.000 0.000 0.254 306 I C 2.232 178.193 176.117 -0.260 0.000 1.160 306 I CA 1.267 62.307 61.300 -0.433 0.000 1.445 306 I CB -0.979 36.897 38.000 -0.207 0.000 1.086 306 I HN 0.326 nan 8.210 nan 0.000 0.433 307 C N 0.253 119.467 119.300 -0.143 0.000 2.448 307 C HA -0.061 4.399 4.460 0.000 0.000 0.280 307 C C 2.626 177.558 174.990 -0.097 0.000 1.398 307 C CA 0.311 59.272 59.018 -0.096 0.000 1.774 307 C CB -0.937 26.773 27.740 -0.051 0.000 1.888 307 C HN 0.533 nan 8.230 nan 0.000 0.519 308 Q N 0.935 120.669 119.800 -0.111 0.000 1.946 308 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 308 Q C 2.655 178.579 176.000 -0.126 0.000 0.979 308 Q CA 1.783 57.539 55.803 -0.078 0.000 0.834 308 Q CB -0.995 27.733 28.738 -0.016 0.000 0.899 308 Q HN 0.624 nan 8.270 nan 0.000 0.431 309 A N 0.913 123.584 122.820 -0.248 0.000 1.997 309 A HA -0.192 4.128 4.320 0.000 0.000 0.221 309 A C 2.061 179.543 177.584 -0.170 0.000 1.172 309 A CA 1.488 53.375 52.037 -0.250 0.000 0.645 309 A CB -0.574 18.140 19.000 -0.478 0.000 0.813 309 A HN 0.294 nan 8.150 nan 0.000 0.454 310 L N -0.708 120.415 121.223 -0.167 0.000 2.446 310 L HA 0.133 4.473 4.340 0.000 0.000 0.219 310 L C 0.833 177.656 176.870 -0.078 0.000 1.116 310 L CA 1.065 55.837 54.840 -0.113 0.000 0.844 310 L CB -0.711 41.281 42.059 -0.111 0.000 0.970 310 L HN 0.660 nan 8.230 nan 0.000 0.457 311 N N 0.310 118.966 118.700 -0.074 0.000 2.726 311 N HA -0.237 4.503 4.740 0.000 0.000 0.253 311 N C -0.649 174.834 175.510 -0.045 0.000 1.059 311 N CA 0.642 53.661 53.050 -0.050 0.000 0.701 311 N CB -0.419 38.043 38.487 -0.041 0.000 0.899 311 N HN 0.552 nan 8.380 nan 0.000 0.548 312 R N -0.658 119.814 120.500 -0.047 0.000 2.663 312 R HA 0.456 4.797 4.340 0.000 0.000 0.267 312 R C -1.540 174.736 176.300 -0.039 0.000 1.038 312 R CA -1.178 54.897 56.100 -0.042 0.000 0.886 312 R CB 0.508 30.780 30.300 -0.046 0.000 1.249 312 R HN -0.157 nan 8.270 nan 0.000 0.463 313 K N 1.327 121.706 120.400 -0.034 0.000 2.297 313 K HA 0.179 4.499 4.320 0.000 0.000 0.286 313 K C -0.183 176.396 176.600 -0.034 0.000 1.053 313 K CA -0.279 55.989 56.287 -0.031 0.000 0.940 313 K CB 1.567 34.050 32.500 -0.028 0.000 1.019 313 K HN 0.754 nan 8.250 nan 0.000 0.475 314 T N 1.114 115.649 114.554 -0.032 0.000 2.946 314 T HA -0.036 4.314 4.350 0.000 0.000 0.312 314 T C 1.047 175.726 174.700 -0.035 0.000 1.066 314 T CA 0.383 62.463 62.100 -0.033 0.000 1.138 314 T CB 0.287 69.139 68.868 -0.027 0.000 1.014 314 T HN 0.490 nan 8.240 nan 0.000 0.544 315 S N 2.571 118.249 115.700 -0.037 0.000 2.548 315 S HA 0.140 4.610 4.470 0.000 0.000 0.215 315 S C 0.850 175.428 174.600 -0.037 0.000 0.976 315 S CA -0.153 58.024 58.200 -0.038 0.000 0.908 315 S CB 0.100 63.274 63.200 -0.043 0.000 0.781 315 S HN 0.800 nan 8.310 nan 0.000 0.519 316 S N 1.840 117.518 115.700 -0.035 0.000 2.510 316 S HA 0.151 4.621 4.470 0.000 0.000 0.279 316 S C 1.237 175.807 174.600 -0.050 0.000 1.284 316 S CA -0.436 57.741 58.200 -0.038 0.000 1.059 316 S CB 0.413 63.594 63.200 -0.032 0.000 0.901 316 S HN 0.129 nan 8.310 nan 0.000 0.491 317 K N 3.822 124.185 120.400 -0.061 0.000 2.103 317 K HA -0.015 4.305 4.320 0.000 0.000 0.204 317 K C 2.021 178.551 176.600 -0.115 0.000 1.052 317 K CA 0.938 57.177 56.287 -0.080 0.000 0.945 317 K CB -0.617 31.833 32.500 -0.084 0.000 0.722 317 K HN 0.586 nan 8.250 nan 0.000 0.443 318 V N 1.734 121.563 119.914 -0.141 0.000 2.407 318 V HA -0.228 3.892 4.120 0.000 0.000 0.248 318 V C 2.461 178.492 176.094 -0.105 0.000 1.055 318 V CA 1.875 64.064 62.300 -0.185 0.000 1.049 318 V CB -0.719 30.997 31.823 -0.178 0.000 0.662 318 V HN 0.263 nan 8.190 nan 0.000 0.455 319 A N -0.408 122.372 122.820 -0.067 0.000 1.877 319 A HA -0.277 4.043 4.320 0.000 0.000 0.216 319 A C 2.177 179.735 177.584 -0.043 0.000 1.186 319 A CA 1.864 53.876 52.037 -0.042 0.000 0.620 319 A CB -0.474 18.508 19.000 -0.029 0.000 0.822 319 A HN 0.617 nan 8.150 nan 0.000 0.443 320 Q N -0.559 119.212 119.800 -0.049 0.000 2.124 320 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 320 Q C 2.118 178.090 176.000 -0.047 0.000 0.977 320 Q CA 1.316 57.094 55.803 -0.043 0.000 0.850 320 Q CB -0.382 28.329 28.738 -0.044 0.000 0.901 320 Q HN 0.659 nan 8.270 nan 0.000 0.429 321 A N 0.420 123.200 122.820 -0.066 0.000 2.235 321 A HA -0.005 4.315 4.320 0.000 0.000 0.208 321 A C 0.697 178.250 177.584 -0.051 0.000 1.172 321 A CA 0.679 52.676 52.037 -0.068 0.000 0.786 321 A CB 0.255 19.191 19.000 -0.108 0.000 0.804 321 A HN 0.145 nan 8.150 nan 0.000 0.479 322 T N 0.037 114.566 114.554 -0.042 0.000 3.418 322 T HA 0.451 4.801 4.350 0.000 0.000 0.315 322 T C -0.625 174.066 174.700 -0.015 0.000 1.447 322 T CA 0.080 62.165 62.100 -0.025 0.000 1.641 322 T CB -0.547 68.308 68.868 -0.021 0.000 0.904 322 T HN 0.560 nan 8.240 nan 0.000 0.640 323 C N 0.000 119.292 119.300 -0.014 0.000 2.653 323 C HA 0.000 4.460 4.460 0.000 0.000 0.325 323 C CA 0.000 59.013 59.018 -0.009 0.000 1.963 323 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568