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 3hvj_1_A DATA FIRST_RESID 46 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQKEWAMNV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QGP 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 46 D HA 0.000 nan 4.640 nan 0.000 0.175 46 D C 0.000 176.326 176.300 0.044 0.000 2.045 46 D CA 0.000 54.019 54.000 0.032 0.000 0.868 46 D CB 0.000 40.818 40.800 0.030 0.000 0.688 47 T N -0.578 114.003 114.554 0.045 0.000 2.916 47 T HA 0.400 4.753 4.350 0.005 0.000 0.292 47 T C 0.987 175.713 174.700 0.044 0.000 1.064 47 T CA -0.759 61.380 62.100 0.064 0.000 1.011 47 T CB 2.053 70.980 68.868 0.097 0.000 1.152 47 T HN 0.424 nan 8.240 nan 0.000 0.510 48 K N 0.409 120.847 120.400 0.064 0.000 2.063 48 K HA -0.199 4.124 4.320 0.005 0.000 0.208 48 K C 1.541 178.102 176.600 -0.064 0.000 1.048 48 K CA 2.049 58.361 56.287 0.041 0.000 0.928 48 K CB -0.274 32.282 32.500 0.093 0.000 0.713 48 K HN 0.684 nan 8.250 nan 0.000 0.442 49 E N 0.861 121.021 120.200 -0.067 0.000 2.110 49 E HA -0.171 4.182 4.350 0.005 0.000 0.193 49 E C 2.163 178.661 176.600 -0.170 0.000 0.988 49 E CA 1.388 57.669 56.400 -0.199 0.000 0.804 49 E CB -0.048 29.512 29.700 -0.233 0.000 0.745 49 E HN 0.422 nan 8.360 nan 0.000 0.458 50 Q N 0.055 119.804 119.800 -0.084 0.000 2.079 50 Q HA -0.051 4.292 4.340 0.005 0.000 0.200 50 Q C 2.199 178.128 176.000 -0.119 0.000 0.974 50 Q CA 1.019 56.775 55.803 -0.078 0.000 0.840 50 Q CB -0.062 28.661 28.738 -0.025 0.000 0.898 50 Q HN 0.190 nan 8.270 nan 0.000 0.430 51 R N 0.294 120.716 120.500 -0.129 0.000 2.091 51 R HA -0.122 4.221 4.340 0.005 0.000 0.238 51 R C 2.250 178.292 176.300 -0.430 0.000 1.136 51 R CA 1.221 57.215 56.100 -0.177 0.000 0.959 51 R CB -0.357 29.898 30.300 -0.074 0.000 0.856 51 R HN 0.289 nan 8.270 nan 0.000 0.437 52 I N 0.620 120.837 120.570 -0.589 0.000 2.179 52 I HA -0.293 3.880 4.170 0.005 0.000 0.242 52 I C 2.368 178.272 176.117 -0.355 0.000 1.088 52 I CA 0.868 61.750 61.300 -0.697 0.000 1.357 52 I CB -0.281 37.400 38.000 -0.532 0.000 1.051 52 I HN 0.139 nan 8.210 nan 0.000 0.409 53 L N 1.043 122.106 121.223 -0.266 0.000 2.012 53 L HA -0.226 4.118 4.340 0.005 0.000 0.210 53 L C 2.611 179.363 176.870 -0.197 0.000 1.073 53 L CA 1.880 56.595 54.840 -0.208 0.000 0.748 53 L CB -0.737 41.227 42.059 -0.158 0.000 0.891 53 L HN 0.073 nan 8.230 nan 0.000 0.431 54 R N -2.179 118.230 120.500 -0.152 0.000 2.096 54 R HA -0.244 4.099 4.340 0.005 0.000 0.235 54 R C 2.372 178.609 176.300 -0.105 0.000 1.127 54 R CA 1.825 57.859 56.100 -0.109 0.000 0.968 54 R CB -0.541 29.723 30.300 -0.060 0.000 0.861 54 R HN 0.532 nan 8.270 nan 0.000 0.440 55 Y N 0.187 120.360 120.300 -0.212 0.000 2.181 55 Y HA -0.220 4.333 4.550 0.005 0.000 0.288 55 Y C 1.944 177.739 175.900 -0.175 0.000 1.146 55 Y CA 1.623 59.637 58.100 -0.142 0.000 1.164 55 Y CB -0.153 38.237 38.460 -0.116 0.000 0.982 55 Y HN -0.162 nan 8.280 nan 0.000 0.515 56 V N 0.568 120.388 119.914 -0.156 0.000 2.295 56 V HA -0.362 3.762 4.120 0.005 0.000 0.246 56 V C 2.178 177.886 176.094 -0.644 0.000 1.049 56 V CA 2.386 64.478 62.300 -0.346 0.000 1.024 56 V CB -0.764 30.833 31.823 -0.376 0.000 0.648 56 V HN 0.453 nan 8.190 nan 0.000 0.447 57 Q N -0.813 118.623 119.800 -0.606 0.000 2.181 57 Q HA -0.223 4.121 4.340 0.005 0.000 0.205 57 Q C 2.331 178.219 176.000 -0.186 0.000 0.980 57 Q CA 1.290 56.783 55.803 -0.516 0.000 0.862 57 Q CB -0.115 28.488 28.738 -0.225 0.000 0.905 57 Q HN 0.602 nan 8.270 nan 0.000 0.429 58 Q N -0.596 119.076 119.800 -0.215 0.000 2.302 58 Q HA 0.049 4.392 4.340 0.005 0.000 0.202 58 Q C 1.102 176.992 176.000 -0.183 0.000 0.936 58 Q CA 0.751 56.459 55.803 -0.158 0.000 0.886 58 Q CB 0.385 29.022 28.738 -0.168 0.000 0.986 58 Q HN 0.459 nan 8.270 nan 0.000 0.487 59 N N -0.425 118.101 118.700 -0.291 0.000 2.445 59 N HA 0.132 4.875 4.740 0.005 0.000 0.204 59 N C 0.392 175.841 175.510 -0.102 0.000 1.098 59 N CA 0.310 53.201 53.050 -0.265 0.000 0.859 59 N CB 0.623 38.777 38.487 -0.555 0.000 1.249 59 N HN -0.001 nan 8.380 nan 0.000 0.462 60 A N 1.742 124.520 122.820 -0.070 0.000 2.327 60 A HA 0.282 4.605 4.320 0.005 0.000 0.255 60 A C 0.160 177.895 177.584 0.252 0.000 1.099 60 A CA 0.010 52.101 52.037 0.090 0.000 0.801 60 A CB 0.383 19.433 19.000 0.084 0.000 1.062 60 A HN 0.042 nan 8.150 nan 0.000 0.496 61 K N 1.139 121.669 120.400 0.217 0.000 2.234 61 K HA 0.366 4.689 4.320 0.005 0.000 0.277 61 K C -2.729 173.894 176.600 0.038 0.000 1.038 61 K CA -1.589 54.768 56.287 0.116 0.000 0.888 61 K CB 0.893 33.419 32.500 0.043 0.000 1.091 61 K HN 0.350 nan 8.250 nan 0.000 0.467 62 P HA -0.060 nan 4.420 nan 0.000 0.266 62 P C 0.627 177.715 177.300 -0.354 0.000 1.195 62 P CA 0.673 63.335 63.100 -0.730 0.000 0.768 62 P CB 0.562 31.866 31.700 -0.658 0.000 0.838 63 G N 1.560 110.160 108.800 -0.334 0.000 2.166 63 G HA2 -0.226 3.737 3.960 0.005 0.000 0.260 63 G HA3 -0.226 3.737 3.960 0.005 0.000 0.260 63 G C -0.057 174.796 174.900 -0.078 0.000 0.986 63 G CA 0.166 45.170 45.100 -0.159 0.000 0.683 63 G HN 0.665 nan 8.290 nan 0.000 0.527 64 D N -0.220 120.156 120.400 -0.040 0.000 2.462 64 D HA 0.479 5.122 4.640 0.005 0.000 0.249 64 D C -0.982 175.334 176.300 0.026 0.000 1.117 64 D CA -2.128 51.870 54.000 -0.004 0.000 0.900 64 D CB 1.400 42.205 40.800 0.008 0.000 1.039 64 D HN 0.079 nan 8.370 nan 0.000 0.516 65 P HA -0.151 nan 4.420 nan 0.000 0.215 65 P C 1.280 178.568 177.300 -0.020 0.000 1.153 65 P CA 1.002 64.097 63.100 -0.008 0.000 0.853 65 P CB 0.474 32.152 31.700 -0.037 0.000 0.788 66 Q N -0.456 119.333 119.800 -0.018 0.000 2.096 66 Q HA -0.152 4.191 4.340 0.005 0.000 0.204 66 Q C 2.359 178.366 176.000 0.012 0.000 0.982 66 Q CA 1.998 57.791 55.803 -0.016 0.000 0.850 66 Q CB -1.273 27.459 28.738 -0.009 0.000 0.901 66 Q HN 0.054 nan 8.270 nan 0.000 0.422 67 S N -1.513 114.208 115.700 0.035 0.000 2.402 67 S HA -0.088 4.385 4.470 0.005 0.000 0.229 67 S C 1.765 176.409 174.600 0.073 0.000 1.021 67 S CA 1.064 59.300 58.200 0.060 0.000 0.974 67 S CB -0.222 63.024 63.200 0.077 0.000 0.800 67 S HN 0.295 nan 8.310 nan 0.000 0.484 68 V N 2.215 122.171 119.914 0.071 0.000 2.295 68 V HA -0.158 3.966 4.120 0.005 0.000 0.246 68 V C 2.366 178.480 176.094 0.034 0.000 1.049 68 V CA 1.841 64.171 62.300 0.049 0.000 1.024 68 V CB -0.722 31.134 31.823 0.056 0.000 0.648 68 V HN 0.471 nan 8.190 nan 0.000 0.447 69 L N -0.326 120.884 121.223 -0.022 0.000 1.989 69 L HA -0.237 4.107 4.340 0.005 0.000 0.211 69 L C 2.599 179.558 176.870 0.150 0.000 1.071 69 L CA 1.948 56.769 54.840 -0.032 0.000 0.749 69 L CB -0.781 41.171 42.059 -0.178 0.000 0.890 69 L HN 0.370 nan 8.230 nan 0.000 0.431 70 E N 0.142 120.406 120.200 0.106 0.000 2.085 70 E HA -0.251 4.102 4.350 0.005 0.000 0.194 70 E C 2.277 178.974 176.600 0.161 0.000 0.994 70 E CA 1.316 57.795 56.400 0.131 0.000 0.801 70 E CB -0.209 29.547 29.700 0.094 0.000 0.743 70 E HN 0.523 nan 8.360 nan 0.000 0.453 71 A N 0.943 123.860 122.820 0.162 0.000 1.898 71 A HA -0.143 4.180 4.320 0.005 0.000 0.216 71 A C 2.166 179.903 177.584 0.255 0.000 1.181 71 A CA 0.950 53.140 52.037 0.254 0.000 0.620 71 A CB -0.505 18.603 19.000 0.179 0.000 0.819 71 A HN 0.133 nan 8.150 nan 0.000 0.442 72 I N -0.001 120.682 120.570 0.188 0.000 2.179 72 I HA -0.256 3.917 4.170 0.005 0.000 0.242 72 I C 1.887 178.049 176.117 0.076 0.000 1.088 72 I CA 1.538 62.924 61.300 0.144 0.000 1.357 72 I CB -0.485 37.668 38.000 0.256 0.000 1.051 72 I HN 0.244 nan 8.210 nan 0.000 0.409 73 D N 0.473 120.984 120.400 0.185 0.000 2.123 73 D HA -0.153 4.490 4.640 0.005 0.000 0.196 73 D C 2.223 178.485 176.300 -0.062 0.000 0.992 73 D CA 1.669 55.748 54.000 0.131 0.000 0.833 73 D CB -0.449 40.531 40.800 0.301 0.000 0.954 73 D HN 0.275 nan 8.370 nan 0.000 0.455 74 T N -0.064 114.499 114.554 0.015 0.000 2.746 74 T HA -0.195 4.159 4.350 0.005 0.000 0.267 74 T C 1.795 176.365 174.700 -0.217 0.000 1.039 74 T CA 0.952 63.031 62.100 -0.035 0.000 1.142 74 T CB -0.532 68.392 68.868 0.093 0.000 0.866 74 T HN 0.208 nan 8.240 nan 0.000 0.444 75 Y N 1.060 121.093 120.300 -0.445 0.000 2.128 75 Y HA -0.239 4.314 4.550 0.005 0.000 0.284 75 Y C 2.574 178.195 175.900 -0.466 0.000 1.154 75 Y CA 1.014 58.717 58.100 -0.662 0.000 1.149 75 Y CB -0.642 37.398 38.460 -0.700 0.000 0.976 75 Y HN 0.209 nan 8.280 nan 0.000 0.505 76 C N -0.563 118.505 119.300 -0.386 0.000 2.446 76 C HA -0.098 4.365 4.460 0.005 0.000 0.279 76 C C 2.545 177.195 174.990 -0.567 0.000 1.366 76 C CA 1.583 60.230 59.018 -0.618 0.000 1.763 76 C CB -1.287 25.686 27.740 -1.278 0.000 1.929 76 C HN 0.627 nan 8.230 nan 0.000 0.509 77 T N 1.040 115.324 114.554 -0.450 0.000 2.942 77 T HA -0.126 4.227 4.350 0.005 0.000 0.265 77 T C 1.732 176.323 174.700 -0.183 0.000 1.062 77 T CA 1.267 63.241 62.100 -0.210 0.000 1.139 77 T CB -0.232 68.580 68.868 -0.094 0.000 0.883 77 T HN 0.784 nan 8.240 nan 0.000 0.468 78 Q N -0.479 119.161 119.800 -0.266 0.000 2.217 78 Q HA 0.353 4.696 4.340 0.005 0.000 0.217 78 Q C 0.726 176.531 176.000 -0.325 0.000 0.844 78 Q CA -0.066 55.595 55.803 -0.237 0.000 0.957 78 Q CB 0.629 29.261 28.738 -0.176 0.000 1.127 78 Q HN 0.249 nan 8.270 nan 0.000 0.503 79 K N 0.902 121.013 120.400 -0.483 0.000 3.248 79 K HA 0.299 4.622 4.320 0.005 0.000 0.312 79 K C -0.633 175.738 176.600 -0.383 0.000 1.021 79 K CA -0.583 55.356 56.287 -0.579 0.000 1.263 79 K CB 0.674 32.459 32.500 -1.192 0.000 3.424 79 K HN -0.028 nan 8.250 nan 0.000 1.112 80 E N 0.986 120.951 120.200 -0.391 0.000 2.174 80 E HA 0.080 4.433 4.350 0.005 0.000 0.282 80 E C -1.315 175.307 176.600 0.037 0.000 0.992 80 E CA -0.444 55.937 56.400 -0.032 0.000 0.803 80 E CB 0.905 30.690 29.700 0.142 0.000 1.090 80 E HN 0.216 nan 8.360 nan 0.000 0.396 81 W N 3.154 124.426 121.300 -0.047 0.000 2.231 81 W HA 0.223 4.886 4.660 0.004 0.000 0.341 81 W C -0.539 176.020 176.519 0.067 0.000 1.298 81 W CA 0.177 57.521 57.345 -0.002 0.000 1.266 81 W CB 0.454 29.938 29.460 0.039 0.000 1.172 81 W HN 0.502 nan 8.180 nan 0.000 0.568 82 A N 6.863 129.191 122.820 -0.820 0.000 2.556 82 A HA 0.500 4.824 4.320 0.005 0.000 0.294 82 A C -0.339 176.425 177.584 -1.367 0.000 1.091 82 A CA -0.821 50.731 52.037 -0.809 0.000 0.704 82 A CB 1.323 20.203 19.000 -0.200 0.000 1.300 82 A HN 0.888 nan 8.150 nan 0.000 0.406 83 M N 1.143 120.159 119.600 -0.973 0.000 3.663 83 M HA 0.242 4.725 4.480 0.005 0.000 0.198 83 M C -0.748 175.371 176.300 -0.301 0.000 1.365 83 M CA 0.113 55.005 55.300 -0.680 0.000 1.595 83 M CB -1.558 30.816 32.600 -0.376 0.000 1.120 83 M HN 0.549 nan 8.290 nan 0.000 0.522 84 N N 0.064 118.597 118.700 -0.279 0.000 2.513 84 N HA 0.129 4.872 4.740 0.005 0.000 0.274 84 N C 1.122 176.445 175.510 -0.311 0.000 1.189 84 N CA -0.520 52.363 53.050 -0.277 0.000 0.975 84 N CB 1.982 40.072 38.487 -0.662 0.000 1.157 84 N HN 0.226 nan 8.380 nan 0.000 0.465 85 V N 1.935 121.780 119.914 -0.116 0.000 2.439 85 V HA -0.132 3.991 4.120 0.005 0.000 0.253 85 V C 1.018 177.014 176.094 -0.162 0.000 1.074 85 V CA 2.337 64.637 62.300 0.000 0.000 1.076 85 V CB -1.385 30.554 31.823 0.195 0.000 0.664 85 V HN 1.047 nan 8.190 nan 0.000 0.461 86 G N -0.741 107.828 108.800 -0.386 0.000 2.796 86 G HA2 -0.321 3.642 3.960 0.005 0.000 0.571 86 G HA3 -0.321 3.642 3.960 0.005 0.000 0.571 86 G C 0.003 174.883 174.900 -0.034 0.000 1.370 86 G CA 0.379 45.183 45.100 -0.494 0.000 0.856 86 G HN 0.522 nan 8.290 nan 0.000 0.538 87 D N -0.425 119.972 120.400 -0.005 0.000 2.123 87 D HA 0.222 4.865 4.640 0.005 0.000 0.200 87 D C 2.684 179.025 176.300 0.068 0.000 0.976 87 D CA 2.386 56.452 54.000 0.110 0.000 0.831 87 D CB -0.257 40.621 40.800 0.130 0.000 0.974 87 D HN 0.973 nan 8.370 nan 0.000 0.469 88 A N 0.732 123.581 122.820 0.048 0.000 1.845 88 A HA -0.188 4.135 4.320 0.005 0.000 0.215 88 A C 2.136 179.759 177.584 0.065 0.000 1.195 88 A CA 1.610 53.697 52.037 0.083 0.000 0.616 88 A CB -0.573 18.516 19.000 0.148 0.000 0.832 88 A HN 0.177 nan 8.150 nan 0.000 0.443 89 K N -0.793 119.637 120.400 0.050 0.000 2.147 89 K HA -0.080 4.243 4.320 0.005 0.000 0.205 89 K C 2.009 178.622 176.600 0.021 0.000 1.049 89 K CA 0.877 57.188 56.287 0.040 0.000 0.936 89 K CB -0.409 32.127 32.500 0.060 0.000 0.722 89 K HN 0.495 nan 8.250 nan 0.000 0.446 90 G N 1.279 110.104 108.800 0.041 0.000 2.448 90 G HA2 -0.251 3.713 3.960 0.005 0.000 0.219 90 G HA3 -0.251 3.713 3.960 0.005 0.000 0.219 90 G C 1.374 176.262 174.900 -0.020 0.000 1.127 90 G CA 0.420 45.535 45.100 0.025 0.000 0.766 90 G HN 0.196 nan 8.290 nan 0.000 0.552 91 Q N 0.203 120.000 119.800 -0.004 0.000 2.119 91 Q HA 0.024 4.367 4.340 0.005 0.000 0.201 91 Q C 2.686 178.653 176.000 -0.056 0.000 0.972 91 Q CA 0.732 56.525 55.803 -0.017 0.000 0.847 91 Q CB -0.276 28.468 28.738 0.010 0.000 0.903 91 Q HN 0.601 nan 8.270 nan 0.000 0.433 92 I N 0.519 121.042 120.570 -0.079 0.000 2.252 92 I HA -0.253 3.920 4.170 0.005 0.000 0.245 92 I C 2.599 178.597 176.117 -0.198 0.000 1.102 92 I CA 0.897 62.087 61.300 -0.184 0.000 1.385 92 I CB -0.334 37.523 38.000 -0.238 0.000 1.064 92 I HN 0.188 nan 8.210 nan 0.000 0.414 93 M N 1.044 120.556 119.600 -0.147 0.000 2.082 93 M HA -0.287 4.196 4.480 0.005 0.000 0.258 93 M C 1.732 177.953 176.300 -0.132 0.000 1.069 93 M CA 2.148 57.350 55.300 -0.163 0.000 1.102 93 M CB -0.269 32.193 32.600 -0.230 0.000 1.336 93 M HN 0.143 nan 8.290 nan 0.000 0.404 94 D N 0.668 121.003 120.400 -0.109 0.000 2.104 94 D HA -0.128 4.515 4.640 0.005 0.000 0.194 94 D C 2.024 178.288 176.300 -0.061 0.000 0.994 94 D CA 1.867 55.818 54.000 -0.082 0.000 0.830 94 D CB -0.443 40.318 40.800 -0.064 0.000 0.959 94 D HN 0.560 nan 8.370 nan 0.000 0.452 95 A N 0.505 123.284 122.820 -0.068 0.000 1.908 95 A HA -0.152 4.172 4.320 0.005 0.000 0.218 95 A C 2.534 180.104 177.584 -0.023 0.000 1.181 95 A CA 1.404 53.409 52.037 -0.053 0.000 0.627 95 A CB -0.735 18.223 19.000 -0.070 0.000 0.818 95 A HN 0.163 nan 8.150 nan 0.000 0.445 96 V N 0.466 120.369 119.914 -0.018 0.000 2.358 96 V HA -0.214 3.910 4.120 0.005 0.000 0.246 96 V C 2.435 178.636 176.094 0.178 0.000 1.047 96 V CA 1.566 63.942 62.300 0.127 0.000 1.035 96 V CB -0.623 31.235 31.823 0.058 0.000 0.658 96 V HN 0.504 nan 8.190 nan 0.000 0.452 97 I N 0.157 120.760 120.570 0.055 0.000 2.208 97 I HA -0.231 3.942 4.170 0.005 0.000 0.245 97 I C 2.671 178.813 176.117 0.041 0.000 1.097 97 I CA 1.806 63.131 61.300 0.042 0.000 1.363 97 I CB -1.094 36.891 38.000 -0.024 0.000 1.051 97 I HN 0.349 nan 8.210 nan 0.000 0.413 98 R N 0.339 120.843 120.500 0.007 0.000 2.066 98 R HA -0.190 4.153 4.340 0.005 0.000 0.232 98 R C 2.205 178.482 176.300 -0.038 0.000 1.131 98 R CA 1.462 57.552 56.100 -0.016 0.000 0.955 98 R CB -0.368 29.915 30.300 -0.029 0.000 0.851 98 R HN 0.442 nan 8.270 nan 0.000 0.432 99 E N 0.129 120.285 120.200 -0.073 0.000 2.077 99 E HA -0.205 4.148 4.350 0.005 0.000 0.193 99 E C 1.066 177.465 176.600 -0.335 0.000 0.989 99 E CA 1.347 57.601 56.400 -0.244 0.000 0.800 99 E CB 0.042 29.508 29.700 -0.389 0.000 0.746 99 E HN 0.410 nan 8.360 nan 0.000 0.452 100 Y N -0.031 120.275 120.300 0.011 0.000 2.478 100 Y HA 0.258 4.811 4.550 0.004 0.000 0.261 100 Y C 0.711 176.618 175.900 0.012 0.000 1.127 100 Y CA 0.352 58.463 58.100 0.019 0.000 1.288 100 Y CB 0.595 39.074 38.460 0.031 0.000 1.084 100 Y HN -0.189 nan 8.280 nan 0.000 0.530 101 S N 1.568 117.331 115.700 0.106 0.000 3.447 101 S HA -0.130 4.343 4.470 0.005 0.000 0.371 101 S C -2.547 172.096 174.600 0.071 0.000 0.951 101 S CA -0.136 58.101 58.200 0.061 0.000 1.269 101 S CB -1.305 61.913 63.200 0.030 0.000 0.919 101 S HN 0.277 nan 8.310 nan 0.000 0.516 102 P HA 0.288 nan 4.420 nan 0.000 0.276 102 P C 0.462 177.783 177.300 0.036 0.000 1.230 102 P CA -0.318 62.819 63.100 0.062 0.000 0.776 102 P CB 1.218 32.950 31.700 0.052 0.000 0.888 103 S N 1.429 117.149 115.700 0.033 0.000 2.446 103 S HA 0.026 4.499 4.470 0.005 0.000 0.225 103 S C 0.675 175.284 174.600 0.016 0.000 1.016 103 S CA 0.517 58.730 58.200 0.022 0.000 0.943 103 S CB -0.231 62.982 63.200 0.022 0.000 0.786 103 S HN 0.406 nan 8.310 nan 0.000 0.508 104 L N 1.713 122.947 121.223 0.018 0.000 2.439 104 L HA 0.585 4.928 4.340 0.005 0.000 0.270 104 L C -1.331 175.544 176.870 0.007 0.000 0.972 104 L CA -0.485 54.361 54.840 0.010 0.000 0.836 104 L CB 1.749 43.815 42.059 0.012 0.000 1.255 104 L HN -0.149 nan 8.230 nan 0.000 0.404 105 V N 5.267 125.180 119.914 -0.001 0.000 2.628 105 V HA 0.568 4.691 4.120 0.005 0.000 0.306 105 V C -0.671 175.415 176.094 -0.013 0.000 1.045 105 V CA -0.702 61.597 62.300 -0.002 0.000 0.905 105 V CB 1.892 33.713 31.823 -0.003 0.000 0.997 105 V HN 0.674 nan 8.190 nan 0.000 0.436 106 L N 3.841 125.056 121.223 -0.015 0.000 2.322 106 L HA 0.657 5.000 4.340 0.005 0.000 0.281 106 L C -0.307 176.546 176.870 -0.027 0.000 1.014 106 L CA 0.081 54.897 54.840 -0.040 0.000 0.815 106 L CB 1.584 43.607 42.059 -0.060 0.000 1.247 106 L HN 0.851 nan 8.230 nan 0.000 0.421 107 E N 5.070 125.247 120.200 -0.038 0.000 2.187 107 E HA 0.469 4.822 4.350 0.005 0.000 0.268 107 E C -1.717 174.808 176.600 -0.124 0.000 0.896 107 E CA -0.679 55.719 56.400 -0.005 0.000 0.766 107 E CB 1.292 31.035 29.700 0.072 0.000 1.142 107 E HN 0.729 nan 8.360 nan 0.000 0.408 108 L N 4.302 125.374 121.223 -0.251 0.000 2.277 108 L HA 0.560 4.904 4.340 0.005 0.000 0.284 108 L C 0.219 176.884 176.870 -0.342 0.000 1.028 108 L CA -0.420 54.141 54.840 -0.465 0.000 0.835 108 L CB 1.313 42.806 42.059 -0.943 0.000 1.215 108 L HN 0.918 nan 8.230 nan 0.000 0.425 109 G N 2.245 110.938 108.800 -0.178 0.000 2.858 109 G HA2 -0.040 3.923 3.960 0.005 0.000 0.272 109 G HA3 -0.040 3.923 3.960 0.005 0.000 0.272 109 G C 0.515 175.453 174.900 0.064 0.000 1.003 109 G CA -0.141 44.939 45.100 -0.033 0.000 1.241 109 G HN 0.821 nan 8.290 nan 0.000 0.569 110 A N 2.180 125.043 122.820 0.073 0.000 1.929 110 A HA 0.390 4.713 4.320 0.005 0.000 0.216 110 A C 1.623 179.308 177.584 0.168 0.000 1.176 110 A CA 2.177 54.275 52.037 0.102 0.000 0.628 110 A CB -0.288 18.746 19.000 0.056 0.000 0.816 110 A HN 2.337 nan 8.150 nan 0.000 0.444 111 Y N -1.762 118.548 120.300 0.017 0.000 2.836 111 Y HA -0.448 4.105 4.550 0.005 0.000 0.470 111 Y C 1.805 177.631 175.900 -0.124 0.000 1.156 111 Y CA 1.249 59.291 58.100 -0.097 0.000 2.676 111 Y CB -1.580 36.805 38.460 -0.125 0.000 1.184 111 Y HN 0.294 nan 8.280 nan 0.000 0.622 112 C N 1.399 120.335 119.300 -0.606 0.000 2.696 112 C HA 0.489 4.952 4.460 0.005 0.000 0.264 112 C C 1.710 176.608 174.990 -0.152 0.000 1.288 112 C CA 1.132 59.863 59.018 -0.480 0.000 1.717 112 C CB -0.609 26.770 27.740 -0.602 0.000 1.893 112 C HN 1.512 nan 8.230 nan 0.000 0.577 113 G N -0.575 108.205 108.800 -0.033 0.000 2.141 113 G HA2 -0.346 3.617 3.960 0.005 0.000 0.231 113 G HA3 -0.346 3.617 3.960 0.005 0.000 0.231 113 G C 0.407 175.341 174.900 0.057 0.000 0.984 113 G CA 0.379 45.489 45.100 0.016 0.000 0.660 113 G HN 0.494 nan 8.290 nan 0.000 0.525 114 Y N 1.742 122.025 120.300 -0.028 0.000 2.145 114 Y HA -0.038 4.515 4.550 0.005 0.000 0.286 114 Y C 2.779 178.664 175.900 -0.025 0.000 1.145 114 Y CA 2.742 60.833 58.100 -0.015 0.000 1.148 114 Y CB -0.078 38.390 38.460 0.014 0.000 0.981 114 Y HN 0.283 nan 8.280 nan 0.000 0.507 115 S N 0.114 115.922 115.700 0.180 0.000 2.406 115 S HA -0.103 4.370 4.470 0.005 0.000 0.228 115 S C 2.182 176.725 174.600 -0.094 0.000 1.020 115 S CA 0.733 58.933 58.200 -0.001 0.000 0.965 115 S CB -0.568 62.655 63.200 0.039 0.000 0.798 115 S HN 0.623 nan 8.310 nan 0.000 0.488 116 A N 1.145 123.946 122.820 -0.032 0.000 1.902 116 A HA -0.029 4.294 4.320 0.005 0.000 0.217 116 A C 2.291 179.826 177.584 -0.081 0.000 1.181 116 A CA 1.353 53.362 52.037 -0.046 0.000 0.623 116 A CB -0.811 18.179 19.000 -0.017 0.000 0.818 116 A HN 0.343 nan 8.150 nan 0.000 0.443 117 V N -0.201 119.651 119.914 -0.103 0.000 2.358 117 V HA -0.218 3.905 4.120 0.005 0.000 0.246 117 V C 2.638 178.632 176.094 -0.168 0.000 1.047 117 V CA 2.258 64.483 62.300 -0.125 0.000 1.035 117 V CB -0.750 30.990 31.823 -0.138 0.000 0.658 117 V HN 0.666 nan 8.190 nan 0.000 0.452 118 R N -0.511 119.845 120.500 -0.240 0.000 2.075 118 R HA -0.093 4.250 4.340 0.005 0.000 0.232 118 R C 2.286 178.479 176.300 -0.178 0.000 1.126 118 R CA 1.668 57.619 56.100 -0.249 0.000 0.963 118 R CB -0.178 29.926 30.300 -0.327 0.000 0.858 118 R HN 0.407 nan 8.270 nan 0.000 0.435 119 M N -0.506 118.990 119.600 -0.173 0.000 2.160 119 M HA 0.004 4.487 4.480 0.005 0.000 0.264 119 M C 2.448 178.692 176.300 -0.093 0.000 1.073 119 M CA 1.500 56.717 55.300 -0.139 0.000 1.142 119 M CB -0.148 32.362 32.600 -0.150 0.000 1.358 119 M HN 0.290 nan 8.290 nan 0.000 0.422 120 A N 1.389 124.159 122.820 -0.084 0.000 1.940 120 A HA -0.209 4.114 4.320 0.005 0.000 0.219 120 A C 2.127 179.679 177.584 -0.054 0.000 1.176 120 A CA 1.995 53.996 52.037 -0.059 0.000 0.631 120 A CB -0.881 18.088 19.000 -0.051 0.000 0.814 120 A HN 0.616 nan 8.150 nan 0.000 0.446 121 R N -0.298 120.163 120.500 -0.066 0.000 2.189 121 R HA 0.052 4.395 4.340 0.005 0.000 0.223 121 R C 1.147 177.417 176.300 -0.049 0.000 1.092 121 R CA 1.603 57.669 56.100 -0.057 0.000 0.989 121 R CB -0.414 29.846 30.300 -0.067 0.000 0.876 121 R HN 0.474 nan 8.270 nan 0.000 0.457 122 L N 1.123 122.314 121.223 -0.053 0.000 2.616 122 L HA 0.288 4.631 4.340 0.005 0.000 0.229 122 L C 0.482 177.334 176.870 -0.031 0.000 1.110 122 L CA -0.394 54.420 54.840 -0.042 0.000 0.884 122 L CB 0.191 42.221 42.059 -0.049 0.000 1.115 122 L HN 0.079 nan 8.230 nan 0.000 0.481 123 L N 0.968 122.173 121.223 -0.030 0.000 2.456 123 L HA 0.041 4.384 4.340 0.005 0.000 0.272 123 L C 0.637 177.498 176.870 -0.014 0.000 1.189 123 L CA -0.168 54.661 54.840 -0.019 0.000 0.846 123 L CB 0.232 42.279 42.059 -0.019 0.000 1.111 123 L HN 0.163 nan 8.230 nan 0.000 0.475 124 Q N 2.713 122.508 119.800 -0.007 0.000 2.421 124 Q HA 0.214 4.557 4.340 0.005 0.000 0.255 124 Q C -2.068 173.929 176.000 -0.006 0.000 1.013 124 Q CA -1.651 54.149 55.803 -0.006 0.000 0.895 124 Q CB 0.061 28.798 28.738 -0.001 0.000 1.271 124 Q HN 0.314 nan 8.270 nan 0.000 0.460 125 P HA 0.005 nan 4.420 nan 0.000 0.266 125 P C 0.692 177.990 177.300 -0.003 0.000 1.193 125 P CA 1.006 64.102 63.100 -0.007 0.000 0.770 125 P CB 0.352 32.048 31.700 -0.007 0.000 0.836 126 G N 0.992 109.790 108.800 -0.003 0.000 2.347 126 G HA2 -0.264 3.699 3.960 0.005 0.000 0.247 126 G HA3 -0.264 3.699 3.960 0.005 0.000 0.247 126 G C 0.517 175.418 174.900 0.002 0.000 1.037 126 G CA 0.175 45.275 45.100 0.000 0.000 0.622 126 G HN 0.892 nan 8.290 nan 0.000 0.521 127 A N 0.665 123.486 122.820 0.001 0.000 2.445 127 A HA 0.666 4.989 4.320 0.005 0.000 0.242 127 A C 0.671 178.254 177.584 -0.002 0.000 1.075 127 A CA 0.519 52.557 52.037 0.002 0.000 0.777 127 A CB 0.342 19.343 19.000 0.002 0.000 1.013 127 A HN 0.467 nan 8.150 nan 0.000 0.493 128 R N 0.199 120.699 120.500 -0.001 0.000 2.807 128 R HA 0.599 4.942 4.340 0.005 0.000 0.276 128 R C -1.619 174.675 176.300 -0.010 0.000 0.979 128 R CA -0.867 55.230 56.100 -0.005 0.000 0.928 128 R CB 1.496 31.796 30.300 0.001 0.000 1.191 128 R HN 0.635 nan 8.270 nan 0.000 0.471 129 L N 2.267 123.479 121.223 -0.018 0.000 2.341 129 L HA 0.547 4.890 4.340 0.005 0.000 0.278 129 L C -1.299 175.550 176.870 -0.035 0.000 1.005 129 L CA -0.375 54.450 54.840 -0.025 0.000 0.818 129 L CB 1.353 43.394 42.059 -0.029 0.000 1.259 129 L HN 0.476 nan 8.230 nan 0.000 0.418 130 L N 4.290 125.484 121.223 -0.047 0.000 2.313 130 L HA 0.577 4.921 4.340 0.005 0.000 0.283 130 L C -0.156 176.666 176.870 -0.081 0.000 1.013 130 L CA -0.419 54.373 54.840 -0.079 0.000 0.816 130 L CB 1.860 43.853 42.059 -0.110 0.000 1.236 130 L HN 0.607 nan 8.230 nan 0.000 0.419 131 T N 4.537 119.040 114.554 -0.084 0.000 2.812 131 T HA 0.590 4.944 4.350 0.005 0.000 0.282 131 T C -0.468 174.176 174.700 -0.094 0.000 0.990 131 T CA -0.478 61.579 62.100 -0.071 0.000 0.960 131 T CB 0.723 69.573 68.868 -0.030 0.000 0.948 131 T HN 0.418 nan 8.240 nan 0.000 0.438 132 M N 4.030 123.562 119.600 -0.113 0.000 2.209 132 M HA 0.534 5.017 4.480 0.005 0.000 0.355 132 M C -0.510 175.734 176.300 -0.094 0.000 1.171 132 M CA -0.619 54.607 55.300 -0.124 0.000 1.069 132 M CB 1.409 33.915 32.600 -0.158 0.000 1.622 132 M HN 0.517 nan 8.290 nan 0.000 0.459 133 E N 3.392 123.551 120.200 -0.069 0.000 2.287 133 E HA 0.264 4.617 4.350 0.005 0.000 0.274 133 E C -0.136 176.434 176.600 -0.050 0.000 0.896 133 E CA -0.419 55.961 56.400 -0.035 0.000 0.788 133 E CB 1.299 31.013 29.700 0.023 0.000 1.244 133 E HN 0.765 nan 8.360 nan 0.000 0.408 134 M N 2.571 122.121 119.600 -0.084 0.000 2.447 134 M HA 0.283 4.766 4.480 0.005 0.000 0.264 134 M C 0.375 176.625 176.300 -0.083 0.000 1.095 134 M CA 0.417 55.658 55.300 -0.099 0.000 1.125 134 M CB 0.234 32.733 32.600 -0.169 0.000 1.389 134 M HN 0.217 nan 8.290 nan 0.000 0.459 135 N N 2.749 121.399 118.700 -0.082 0.000 2.414 135 N HA 0.235 4.978 4.740 0.005 0.000 0.256 135 N C -2.119 173.323 175.510 -0.114 0.000 1.029 135 N CA -1.844 51.111 53.050 -0.160 0.000 0.948 135 N CB 1.397 39.653 38.487 -0.385 0.000 1.102 135 N HN 0.032 nan 8.380 nan 0.000 0.496 136 P HA -0.036 nan 4.420 nan 0.000 0.223 136 P C 0.376 177.652 177.300 -0.039 0.000 1.151 136 P CA 0.846 63.917 63.100 -0.049 0.000 0.787 136 P CB 0.605 32.282 31.700 -0.038 0.000 0.788 137 D N -0.796 119.549 120.400 -0.091 0.000 2.097 137 D HA -0.158 4.485 4.640 0.005 0.000 0.197 137 D C 1.958 178.317 176.300 0.098 0.000 0.984 137 D CA 1.278 55.257 54.000 -0.035 0.000 0.826 137 D CB -0.731 40.015 40.800 -0.090 0.000 0.973 137 D HN 0.177 nan 8.370 nan 0.000 0.460 138 Y N 1.304 121.601 120.300 -0.005 0.000 2.242 138 Y HA 0.048 4.601 4.550 0.005 0.000 0.291 138 Y C 2.531 178.408 175.900 -0.038 0.000 1.137 138 Y CA 0.008 58.090 58.100 -0.030 0.000 1.181 138 Y CB -1.245 37.234 38.460 0.032 0.000 0.989 138 Y HN -0.094 nan 8.280 nan 0.000 0.527 139 A N 0.270 123.163 122.820 0.121 0.000 1.940 139 A HA -0.113 4.211 4.320 0.005 0.000 0.219 139 A C 2.540 180.144 177.584 0.033 0.000 1.176 139 A CA 1.982 54.051 52.037 0.053 0.000 0.631 139 A CB -1.071 17.941 19.000 0.021 0.000 0.814 139 A HN 0.372 nan 8.150 nan 0.000 0.446 140 A N -0.254 122.586 122.820 0.033 0.000 1.898 140 A HA -0.023 4.300 4.320 0.005 0.000 0.216 140 A C 2.097 179.688 177.584 0.011 0.000 1.181 140 A CA 1.432 53.480 52.037 0.018 0.000 0.620 140 A CB -0.551 18.458 19.000 0.016 0.000 0.819 140 A HN 0.475 nan 8.150 nan 0.000 0.442 141 I N -0.466 120.112 120.570 0.013 0.000 2.179 141 I HA -0.231 3.942 4.170 0.005 0.000 0.242 141 I C 2.625 178.718 176.117 -0.041 0.000 1.088 141 I CA 1.800 63.082 61.300 -0.029 0.000 1.357 141 I CB -0.580 37.381 38.000 -0.065 0.000 1.051 141 I HN 0.233 nan 8.210 nan 0.000 0.409 142 T N -0.327 114.209 114.554 -0.029 0.000 2.699 142 T HA -0.297 4.056 4.350 0.005 0.000 0.268 142 T C 1.843 176.537 174.700 -0.009 0.000 1.036 142 T CA 1.686 63.772 62.100 -0.024 0.000 1.147 142 T CB -0.264 68.601 68.868 -0.005 0.000 0.862 142 T HN 0.252 nan 8.240 nan 0.000 0.446 143 Q N 0.729 120.528 119.800 -0.000 0.000 2.084 143 Q HA -0.096 4.247 4.340 0.005 0.000 0.202 143 Q C 2.401 178.409 176.000 0.014 0.000 0.978 143 Q CA 1.484 57.291 55.803 0.006 0.000 0.844 143 Q CB -0.290 28.453 28.738 0.007 0.000 0.898 143 Q HN 0.385 nan 8.270 nan 0.000 0.426 144 Q N -0.795 119.012 119.800 0.012 0.000 2.119 144 Q HA -0.115 4.228 4.340 0.005 0.000 0.201 144 Q C 1.992 178.021 176.000 0.048 0.000 0.972 144 Q CA 1.288 57.108 55.803 0.028 0.000 0.847 144 Q CB -0.281 28.462 28.738 0.008 0.000 0.903 144 Q HN 0.392 nan 8.270 nan 0.000 0.433 145 M N 0.422 120.028 119.600 0.010 0.000 2.067 145 M HA -0.112 4.371 4.480 0.005 0.000 0.260 145 M C 1.978 178.316 176.300 0.063 0.000 1.069 145 M CA 1.387 56.695 55.300 0.012 0.000 1.117 145 M CB -0.444 32.137 32.600 -0.032 0.000 1.334 145 M HN 0.115 nan 8.290 nan 0.000 0.407 146 L N -0.516 120.727 121.223 0.033 0.000 2.046 146 L HA -0.275 4.068 4.340 0.005 0.000 0.208 146 L C 2.018 178.913 176.870 0.042 0.000 1.077 146 L CA 1.724 56.580 54.840 0.027 0.000 0.747 146 L CB -0.983 41.079 42.059 0.006 0.000 0.896 146 L HN 0.469 nan 8.230 nan 0.000 0.432 147 N N -0.347 118.383 118.700 0.050 0.000 2.036 147 N HA -0.273 4.470 4.740 0.005 0.000 0.195 147 N C 1.892 177.437 175.510 0.057 0.000 1.037 147 N CA 1.435 54.511 53.050 0.043 0.000 0.855 147 N CB -0.289 38.225 38.487 0.044 0.000 1.033 147 N HN 0.142 nan 8.380 nan 0.000 0.423 148 F N 1.759 121.691 119.950 -0.030 0.000 2.126 148 F HA -0.172 4.358 4.527 0.005 0.000 0.299 148 F C 2.334 178.114 175.800 -0.033 0.000 1.096 148 F CA 1.394 59.375 58.000 -0.031 0.000 1.255 148 F CB -0.183 38.797 39.000 -0.033 0.000 0.997 148 F HN -0.010 nan 8.300 nan 0.000 0.479 149 A N -0.339 122.587 122.820 0.177 0.000 2.121 149 A HA 0.202 4.525 4.320 0.005 0.000 0.218 149 A C 1.908 179.484 177.584 -0.014 0.000 1.154 149 A CA 1.102 53.190 52.037 0.085 0.000 0.679 149 A CB -1.440 17.598 19.000 0.063 0.000 0.795 149 A HN 1.035 nan 8.150 nan 0.000 0.458 150 G N -1.679 107.101 108.800 -0.034 0.000 2.136 150 G HA2 -0.221 3.743 3.960 0.005 0.000 0.242 150 G HA3 -0.221 3.743 3.960 0.005 0.000 0.242 150 G C 0.499 175.380 174.900 -0.031 0.000 0.989 150 G CA 0.416 45.486 45.100 -0.050 0.000 0.682 150 G HN 0.514 nan 8.290 nan 0.000 0.522 151 L N 0.958 122.170 121.223 -0.019 0.000 2.667 151 L HA 0.109 4.452 4.340 0.005 0.000 0.232 151 L C 2.767 179.628 176.870 -0.015 0.000 1.138 151 L CA 0.621 55.449 54.840 -0.019 0.000 0.921 151 L CB 0.079 42.125 42.059 -0.022 0.000 1.180 151 L HN 0.476 nan 8.230 nan 0.000 0.487 152 Q N -0.169 119.625 119.800 -0.011 0.000 2.181 152 Q HA -0.235 4.108 4.340 0.005 0.000 0.205 152 Q C 0.598 176.594 176.000 -0.008 0.000 0.980 152 Q CA 1.685 57.484 55.803 -0.007 0.000 0.862 152 Q CB -0.384 28.352 28.738 -0.004 0.000 0.905 152 Q HN 0.393 nan 8.270 nan 0.000 0.429 153 D N 0.930 121.324 120.400 -0.010 0.000 2.347 153 D HA 0.017 4.660 4.640 0.005 0.000 0.215 153 D C 1.081 177.376 176.300 -0.008 0.000 0.976 153 D CA 0.579 54.574 54.000 -0.008 0.000 0.884 153 D CB 0.163 40.957 40.800 -0.010 0.000 0.915 153 D HN 0.421 nan 8.370 nan 0.000 0.526 154 K N -0.180 120.213 120.400 -0.012 0.000 2.361 154 K HA 0.151 4.474 4.320 0.005 0.000 0.194 154 K C 0.030 176.621 176.600 -0.015 0.000 1.032 154 K CA 0.147 56.426 56.287 -0.013 0.000 1.048 154 K CB 1.604 34.093 32.500 -0.018 0.000 0.842 154 K HN -0.107 nan 8.250 nan 0.000 0.526 155 V N 1.388 121.293 119.914 -0.015 0.000 2.540 155 V HA 0.241 4.364 4.120 0.005 0.000 0.302 155 V C -0.495 175.589 176.094 -0.017 0.000 1.035 155 V CA -0.833 61.455 62.300 -0.019 0.000 0.873 155 V CB 1.937 33.747 31.823 -0.021 0.000 0.992 155 V HN -0.020 nan 8.190 nan 0.000 0.428 156 T N 5.657 120.196 114.554 -0.026 0.000 2.786 156 T HA 0.601 4.955 4.350 0.005 0.000 0.283 156 T C -0.179 174.488 174.700 -0.056 0.000 0.992 156 T CA -0.183 61.899 62.100 -0.030 0.000 0.954 156 T CB 0.952 69.805 68.868 -0.025 0.000 0.934 156 T HN 0.392 nan 8.240 nan 0.000 0.440 157 I N 4.009 124.554 120.570 -0.042 0.000 2.396 157 I HA 0.263 4.437 4.170 0.005 0.000 0.289 157 I C -0.136 175.935 176.117 -0.077 0.000 1.056 157 I CA -0.440 60.829 61.300 -0.051 0.000 1.365 157 I CB 0.566 38.551 38.000 -0.025 0.000 1.407 157 I HN 0.353 nan 8.210 nan 0.000 0.509 158 L N 6.894 128.043 121.223 -0.123 0.000 2.282 158 L HA 0.373 4.717 4.340 0.005 0.000 0.288 158 L C -0.446 176.369 176.870 -0.092 0.000 1.033 158 L CA -0.590 54.154 54.840 -0.159 0.000 0.807 158 L CB 0.970 42.842 42.059 -0.313 0.000 1.209 158 L HN 0.564 nan 8.230 nan 0.000 0.423 159 N N 2.391 121.062 118.700 -0.049 0.000 2.419 159 N HA 0.721 5.464 4.740 0.005 0.000 0.264 159 N C 0.142 175.635 175.510 -0.028 0.000 1.031 159 N CA 0.006 53.038 53.050 -0.030 0.000 0.951 159 N CB 1.720 40.202 38.487 -0.008 0.000 1.101 159 N HN 0.837 nan 8.380 nan 0.000 0.488 160 G N 0.070 108.844 108.800 -0.042 0.000 2.359 160 G HA2 0.368 4.331 3.960 0.005 0.000 0.303 160 G HA3 0.368 4.331 3.960 0.005 0.000 0.303 160 G C -1.567 173.296 174.900 -0.062 0.000 1.293 160 G CA -0.551 44.526 45.100 -0.039 0.000 0.964 160 G HN 0.648 nan 8.290 nan 0.000 0.531 161 A N -0.202 122.587 122.820 -0.051 0.000 2.327 161 A HA 0.717 5.040 4.320 0.005 0.000 0.283 161 A C 1.742 179.299 177.584 -0.046 0.000 1.127 161 A CA 0.975 52.975 52.037 -0.062 0.000 0.810 161 A CB 0.736 19.715 19.000 -0.035 0.000 1.066 161 A HN 2.281 nan 8.150 nan 0.000 0.492 162 S N 1.498 117.165 115.700 -0.054 0.000 2.374 162 S HA -0.287 4.186 4.470 0.005 0.000 0.227 162 S C 1.724 176.316 174.600 -0.014 0.000 1.037 162 S CA 1.549 59.715 58.200 -0.056 0.000 1.024 162 S CB -0.523 62.630 63.200 -0.079 0.000 0.861 162 S HN 0.885 nan 8.310 nan 0.000 0.456 163 Q N 1.456 121.266 119.800 0.016 0.000 2.291 163 Q HA -0.159 4.184 4.340 0.005 0.000 0.206 163 Q C 0.662 176.674 176.000 0.021 0.000 0.976 163 Q CA 1.704 57.524 55.803 0.028 0.000 0.875 163 Q CB -0.547 28.217 28.738 0.044 0.000 0.927 163 Q HN 0.585 nan 8.270 nan 0.000 0.450 164 D N 0.376 120.784 120.400 0.015 0.000 2.338 164 D HA 0.145 4.788 4.640 0.005 0.000 0.208 164 D C 2.109 178.424 176.300 0.026 0.000 0.997 164 D CA 0.225 54.237 54.000 0.020 0.000 0.880 164 D CB 0.248 41.060 40.800 0.020 0.000 0.980 164 D HN 0.225 nan 8.370 nan 0.000 0.509 165 L N 0.503 121.731 121.223 0.009 0.000 2.162 165 L HA 0.070 4.413 4.340 0.005 0.000 0.205 165 L C 2.452 179.332 176.870 0.016 0.000 1.086 165 L CA 0.323 55.170 54.840 0.013 0.000 0.778 165 L CB -0.038 41.989 42.059 -0.053 0.000 0.928 165 L HN -0.089 nan 8.230 nan 0.000 0.446 166 I N 0.523 121.089 120.570 -0.005 0.000 2.151 166 I HA -0.234 3.939 4.170 0.005 0.000 0.243 166 I C -0.469 175.663 176.117 0.025 0.000 1.080 166 I CA 1.602 62.900 61.300 -0.003 0.000 1.339 166 I CB -1.158 36.836 38.000 -0.011 0.000 1.039 166 I HN 0.221 nan 8.210 nan 0.000 0.409 167 P HA -0.120 nan 4.420 nan 0.000 0.230 167 P C 1.012 178.343 177.300 0.052 0.000 1.158 167 P CA 1.093 64.215 63.100 0.036 0.000 0.769 167 P CB -0.030 31.688 31.700 0.030 0.000 0.807 168 Q N -1.227 118.623 119.800 0.083 0.000 2.392 168 Q HA 0.130 4.473 4.340 0.005 0.000 0.203 168 Q C 1.793 177.906 176.000 0.188 0.000 0.917 168 Q CA 0.122 55.997 55.803 0.120 0.000 0.939 168 Q CB -0.279 28.563 28.738 0.174 0.000 1.063 168 Q HN 0.312 nan 8.270 nan 0.000 0.516 169 L N 0.635 121.961 121.223 0.173 0.000 2.042 169 L HA -0.245 4.098 4.340 0.005 0.000 0.210 169 L C 2.196 179.157 176.870 0.151 0.000 1.076 169 L CA 1.531 56.494 54.840 0.204 0.000 0.749 169 L CB -0.272 41.837 42.059 0.084 0.000 0.893 169 L HN 0.203 nan 8.230 nan 0.000 0.432 170 K N 0.347 120.796 120.400 0.081 0.000 2.001 170 K HA -0.194 4.130 4.320 0.005 0.000 0.208 170 K C 2.157 178.772 176.600 0.026 0.000 1.048 170 K CA 1.761 58.077 56.287 0.048 0.000 0.932 170 K CB -0.035 32.484 32.500 0.031 0.000 0.715 170 K HN 0.283 nan 8.250 nan 0.000 0.437 171 K N 1.092 121.498 120.400 0.010 0.000 2.044 171 K HA -0.043 4.280 4.320 0.005 0.000 0.204 171 K C 1.843 178.388 176.600 -0.090 0.000 1.049 171 K CA 1.313 57.583 56.287 -0.028 0.000 0.945 171 K CB -0.001 32.483 32.500 -0.026 0.000 0.724 171 K HN -0.137 nan 8.250 nan 0.000 0.440 172 K N -0.836 119.472 120.400 -0.154 0.000 2.243 172 K HA 0.014 4.337 4.320 0.005 0.000 0.201 172 K C 0.621 176.801 176.600 -0.700 0.000 1.051 172 K CA 0.908 56.925 56.287 -0.450 0.000 0.970 172 K CB 0.196 32.314 32.500 -0.637 0.000 0.755 172 K HN 0.252 nan 8.250 nan 0.000 0.465 173 Y N -0.107 120.190 120.300 -0.005 0.000 2.641 173 Y HA 0.117 4.670 4.550 0.005 0.000 0.248 173 Y C -0.372 175.525 175.900 -0.004 0.000 1.170 173 Y CA -0.903 57.194 58.100 -0.005 0.000 1.201 173 Y CB 0.486 38.941 38.460 -0.008 0.000 1.232 173 Y HN 0.046 nan 8.280 nan 0.000 0.537 174 D N 0.617 121.055 120.400 0.063 0.000 2.699 174 D HA -0.152 4.491 4.640 0.005 0.000 0.239 174 D C -1.080 175.254 176.300 0.057 0.000 1.136 174 D CA 0.352 54.377 54.000 0.041 0.000 0.668 174 D CB -0.840 39.976 40.800 0.026 0.000 1.060 174 D HN 0.026 nan 8.370 nan 0.000 0.429 175 V N 0.920 120.874 119.914 0.068 0.000 2.481 175 V HA 0.324 4.448 4.120 0.005 0.000 0.286 175 V C 1.092 177.208 176.094 0.037 0.000 1.042 175 V CA -0.182 62.150 62.300 0.053 0.000 0.928 175 V CB 1.814 33.672 31.823 0.058 0.000 0.986 175 V HN 0.239 nan 8.190 nan 0.000 0.462 176 D N 2.798 123.215 120.400 0.029 0.000 2.454 176 D HA 0.069 4.713 4.640 0.005 0.000 0.247 176 D C 0.790 177.103 176.300 0.022 0.000 1.143 176 D CA 1.351 55.365 54.000 0.024 0.000 0.972 176 D CB 0.481 41.294 40.800 0.023 0.000 1.070 176 D HN 0.698 nan 8.370 nan 0.000 0.433 177 T N -1.549 113.018 114.554 0.022 0.000 2.906 177 T HA 0.637 4.991 4.350 0.005 0.000 0.295 177 T C -0.199 174.512 174.700 0.017 0.000 1.075 177 T CA -0.937 61.174 62.100 0.019 0.000 1.005 177 T CB 1.259 70.143 68.868 0.026 0.000 1.136 177 T HN 0.056 nan 8.240 nan 0.000 0.498 178 L N 1.750 122.979 121.223 0.009 0.000 2.334 178 L HA 0.426 4.769 4.340 0.005 0.000 0.277 178 L C 0.636 177.518 176.870 0.019 0.000 1.075 178 L CA -0.852 53.993 54.840 0.009 0.000 0.804 178 L CB 0.875 42.932 42.059 -0.004 0.000 1.174 178 L HN 0.758 nan 8.230 nan 0.000 0.438 179 D N 1.769 122.183 120.400 0.023 0.000 2.301 179 D HA 0.102 4.745 4.640 0.005 0.000 0.206 179 D C 0.224 176.535 176.300 0.018 0.000 0.979 179 D CA 1.041 55.060 54.000 0.031 0.000 0.874 179 D CB 0.904 41.728 40.800 0.040 0.000 0.968 179 D HN 0.382 nan 8.370 nan 0.000 0.510 180 M N 0.782 120.390 119.600 0.014 0.000 2.421 180 M HA 0.313 4.796 4.480 0.005 0.000 0.287 180 M C -2.293 174.019 176.300 0.020 0.000 1.183 180 M CA -0.522 54.784 55.300 0.011 0.000 0.916 180 M CB 2.922 35.528 32.600 0.010 0.000 1.701 180 M HN -0.395 nan 8.290 nan 0.000 0.470 181 V N 3.911 123.844 119.914 0.031 0.000 2.588 181 V HA 0.553 4.676 4.120 0.005 0.000 0.304 181 V C -1.402 174.727 176.094 0.060 0.000 1.042 181 V CA -0.610 61.700 62.300 0.018 0.000 0.877 181 V CB 1.855 33.669 31.823 -0.015 0.000 0.996 181 V HN 0.731 nan 8.190 nan 0.000 0.425 182 F N 5.904 125.786 119.950 -0.114 0.000 2.426 182 F HA 0.766 5.295 4.527 0.004 0.000 0.348 182 F C -0.819 174.849 175.800 -0.220 0.000 1.124 182 F CA -1.061 56.861 58.000 -0.130 0.000 1.008 182 F CB 1.277 40.224 39.000 -0.090 0.000 1.139 182 F HN 0.293 nan 8.300 nan 0.000 0.452 183 L N 6.261 126.924 121.223 -0.933 0.000 2.272 183 L HA 0.399 4.742 4.340 0.005 0.000 0.289 183 L C -0.229 175.953 176.870 -1.146 0.000 1.032 183 L CA 0.014 54.222 54.840 -1.053 0.000 0.810 183 L CB 1.348 42.611 42.059 -1.327 0.000 1.205 183 L HN 0.581 nan 8.230 nan 0.000 0.422 184 D N -0.241 119.796 120.400 -0.606 0.000 2.848 184 D HA 0.043 4.686 4.640 0.005 0.000 0.303 184 D C 0.195 176.570 176.300 0.125 0.000 1.665 184 D CA -0.075 53.800 54.000 -0.209 0.000 0.807 184 D CB 0.285 40.941 40.800 -0.240 0.000 1.288 184 D HN 0.562 nan 8.370 nan 0.000 0.441 185 H N -1.812 117.249 119.070 -0.015 0.000 3.447 185 H HA 0.386 4.945 4.556 0.005 0.000 0.179 185 H C -0.023 175.453 175.328 0.246 0.000 1.588 185 H CA -0.519 55.542 56.048 0.022 0.000 1.691 185 H CB -0.829 28.857 29.762 -0.127 0.000 1.109 185 H HN -0.131 nan 8.280 nan 0.000 0.929 186 W N 1.713 122.946 121.300 -0.111 0.000 2.264 186 W HA 0.114 4.777 4.660 0.005 0.000 0.331 186 W C 1.210 177.552 176.519 -0.296 0.000 1.364 186 W CA -0.549 56.693 57.345 -0.171 0.000 1.253 186 W CB 0.088 29.470 29.460 -0.131 0.000 1.215 186 W HN 0.540 nan 8.180 nan 0.000 0.561 187 K N 1.624 121.972 120.400 -0.086 0.000 2.209 187 K HA -0.157 4.166 4.320 0.005 0.000 0.204 187 K C 1.163 177.551 176.600 -0.353 0.000 1.048 187 K CA 1.477 57.486 56.287 -0.463 0.000 0.940 187 K CB -0.493 31.767 32.500 -0.400 0.000 0.729 187 K HN 0.522 nan 8.250 nan 0.000 0.451 188 D N -0.070 120.241 120.400 -0.150 0.000 2.349 188 D HA -0.081 4.562 4.640 0.005 0.000 0.224 188 D C 1.062 177.350 176.300 -0.021 0.000 1.029 188 D CA 0.258 54.209 54.000 -0.082 0.000 0.879 188 D CB 0.122 40.886 40.800 -0.060 0.000 0.906 188 D HN -0.055 nan 8.370 nan 0.000 0.528 189 R N -0.447 120.034 120.500 -0.032 0.000 2.362 189 R HA 0.087 4.430 4.340 0.005 0.000 0.227 189 R C 1.115 177.485 176.300 0.118 0.000 0.905 189 R CA -0.153 55.950 56.100 0.005 0.000 1.067 189 R CB -0.660 29.595 30.300 -0.074 0.000 1.078 189 R HN 0.210 nan 8.270 nan 0.000 0.516 190 Y N 1.030 121.245 120.300 -0.142 0.000 2.128 190 Y HA -0.191 4.362 4.550 0.005 0.000 0.284 190 Y C 2.199 178.178 175.900 0.131 0.000 1.154 190 Y CA 0.714 58.765 58.100 -0.083 0.000 1.149 190 Y CB -0.710 37.509 38.460 -0.402 0.000 0.976 190 Y HN -0.027 nan 8.280 nan 0.000 0.505 191 L N 0.618 122.046 121.223 0.342 0.000 2.005 191 L HA -0.029 4.315 4.340 0.005 0.000 0.207 191 L C -0.773 176.163 176.870 0.111 0.000 1.072 191 L CA 1.846 56.847 54.840 0.269 0.000 0.744 191 L CB -1.839 40.312 42.059 0.152 0.000 0.895 191 L HN -0.029 nan 8.230 nan 0.000 0.433 192 P HA -0.118 nan 4.420 nan 0.000 0.215 192 P C 0.916 178.259 177.300 0.071 0.000 1.153 192 P CA 1.601 64.730 63.100 0.050 0.000 0.853 192 P CB -0.067 31.667 31.700 0.056 0.000 0.788 193 D N -1.598 118.874 120.400 0.119 0.000 2.144 193 D HA -0.094 4.549 4.640 0.005 0.000 0.200 193 D C 1.850 178.206 176.300 0.093 0.000 0.978 193 D CA 1.283 55.347 54.000 0.106 0.000 0.833 193 D CB -0.951 39.939 40.800 0.150 0.000 0.961 193 D HN 0.133 nan 8.370 nan 0.000 0.470 194 T N 1.040 115.681 114.554 0.146 0.000 2.708 194 T HA -0.073 4.280 4.350 0.005 0.000 0.266 194 T C 2.201 176.989 174.700 0.146 0.000 1.037 194 T CA 0.627 62.839 62.100 0.187 0.000 1.146 194 T CB -0.245 68.816 68.868 0.323 0.000 0.865 194 T HN 0.134 nan 8.240 nan 0.000 0.435 195 L N 0.287 121.551 121.223 0.068 0.000 2.083 195 L HA -0.046 4.297 4.340 0.005 0.000 0.209 195 L C 2.450 179.344 176.870 0.039 0.000 1.083 195 L CA 0.696 55.553 54.840 0.028 0.000 0.752 195 L CB -0.604 41.412 42.059 -0.071 0.000 0.899 195 L HN 0.201 nan 8.230 nan 0.000 0.433 196 L N -0.021 121.223 121.223 0.035 0.000 2.017 196 L HA -0.191 4.152 4.340 0.005 0.000 0.208 196 L C 2.378 179.261 176.870 0.020 0.000 1.073 196 L CA 1.671 56.528 54.840 0.028 0.000 0.745 196 L CB -0.413 41.664 42.059 0.029 0.000 0.894 196 L HN 0.082 nan 8.230 nan 0.000 0.432 197 L N -0.688 120.547 121.223 0.019 0.000 2.043 197 L HA -0.268 4.075 4.340 0.005 0.000 0.212 197 L C 2.525 179.374 176.870 -0.036 0.000 1.075 197 L CA 1.711 56.546 54.840 -0.008 0.000 0.752 197 L CB -0.699 41.355 42.059 -0.009 0.000 0.891 197 L HN 0.369 nan 8.230 nan 0.000 0.432 198 E N -0.095 120.092 120.200 -0.022 0.000 2.031 198 E HA -0.262 4.091 4.350 0.005 0.000 0.193 198 E C 2.213 178.813 176.600 0.000 0.000 0.994 198 E CA 1.081 57.452 56.400 -0.048 0.000 0.800 198 E CB -0.127 29.607 29.700 0.058 0.000 0.752 198 E HN 0.297 nan 8.360 nan 0.000 0.447 199 K N 0.759 121.174 120.400 0.025 0.000 2.103 199 K HA -0.153 4.170 4.320 0.005 0.000 0.207 199 K C 1.825 178.437 176.600 0.020 0.000 1.048 199 K CA 1.223 57.527 56.287 0.028 0.000 0.930 199 K CB -0.121 32.395 32.500 0.027 0.000 0.716 199 K HN 0.215 nan 8.250 nan 0.000 0.444 200 C N 0.168 119.475 119.300 0.011 0.000 2.562 200 C HA 0.171 4.634 4.460 0.005 0.000 0.266 200 C C 1.258 176.251 174.990 0.006 0.000 1.382 200 C CA 0.393 59.417 59.018 0.010 0.000 1.742 200 C CB -1.009 26.737 27.740 0.010 0.000 1.812 200 C HN 0.753 nan 8.230 nan 0.000 0.559 201 G N 0.780 109.579 108.800 -0.002 0.000 2.182 201 G HA2 -0.255 3.708 3.960 0.005 0.000 0.248 201 G HA3 -0.255 3.708 3.960 0.005 0.000 0.248 201 G C 0.411 175.305 174.900 -0.010 0.000 1.042 201 G CA 0.263 45.364 45.100 0.001 0.000 0.775 201 G HN 0.552 nan 8.290 nan 0.000 0.501 202 L N -0.858 120.344 121.223 -0.035 0.000 2.585 202 L HA 0.398 4.741 4.340 0.005 0.000 0.226 202 L C 1.320 178.156 176.870 -0.058 0.000 1.113 202 L CA 0.162 54.983 54.840 -0.032 0.000 0.876 202 L CB 0.080 42.123 42.059 -0.025 0.000 1.072 202 L HN 0.242 nan 8.230 nan 0.000 0.468 203 L N 0.556 121.698 121.223 -0.135 0.000 2.322 203 L HA 0.488 4.831 4.340 0.005 0.000 0.279 203 L C -0.128 176.732 176.870 -0.018 0.000 1.036 203 L CA -0.692 54.027 54.840 -0.203 0.000 0.807 203 L CB 1.404 43.047 42.059 -0.693 0.000 1.226 203 L HN 0.130 nan 8.230 nan 0.000 0.433 204 R N 0.795 121.368 120.500 0.120 0.000 2.939 204 R HA 0.516 4.859 4.340 0.005 0.000 0.254 204 R C -0.859 175.609 176.300 0.280 0.000 1.123 204 R CA -1.177 55.043 56.100 0.200 0.000 1.020 204 R CB 0.887 31.247 30.300 0.100 0.000 1.206 204 R HN 0.307 nan 8.270 nan 0.000 0.491 205 K N 0.145 120.626 120.400 0.136 0.000 2.436 205 K HA 0.221 4.545 4.320 0.005 0.000 0.282 205 K C 0.402 177.036 176.600 0.056 0.000 1.044 205 K CA 1.452 57.755 56.287 0.026 0.000 1.028 205 K CB -0.040 32.437 32.500 -0.039 0.000 0.919 205 K HN 0.842 nan 8.250 nan 0.000 0.474 206 G N 2.480 111.311 108.800 0.052 0.000 2.176 206 G HA2 -0.237 3.726 3.960 0.005 0.000 0.232 206 G HA3 -0.237 3.726 3.960 0.005 0.000 0.232 206 G C 0.146 175.083 174.900 0.062 0.000 0.986 206 G CA 0.147 45.285 45.100 0.063 0.000 0.643 206 G HN 0.667 nan 8.290 nan 0.000 0.522 207 T N 1.317 115.934 114.554 0.104 0.000 2.902 207 T HA 0.396 4.749 4.350 0.005 0.000 0.301 207 T C 0.608 175.345 174.700 0.061 0.000 1.012 207 T CA 0.357 62.505 62.100 0.080 0.000 1.151 207 T CB 1.779 70.706 68.868 0.099 0.000 0.946 207 T HN 0.482 nan 8.240 nan 0.000 0.542 208 V N 6.239 126.134 119.914 -0.031 0.000 2.364 208 V HA 0.323 4.446 4.120 0.005 0.000 0.272 208 V C 0.286 176.397 176.094 0.028 0.000 1.036 208 V CA -0.669 61.577 62.300 -0.091 0.000 0.880 208 V CB 0.740 32.346 31.823 -0.363 0.000 0.991 208 V HN 0.671 nan 8.190 nan 0.000 0.460 209 L N 5.887 127.182 121.223 0.120 0.000 2.289 209 L HA 0.585 4.928 4.340 0.005 0.000 0.285 209 L C -0.584 176.371 176.870 0.142 0.000 1.049 209 L CA -0.577 54.347 54.840 0.140 0.000 0.804 209 L CB 1.471 43.662 42.059 0.219 0.000 1.195 209 L HN 0.436 nan 8.230 nan 0.000 0.428 210 L N 3.478 124.776 121.223 0.125 0.000 2.372 210 L HA 0.727 5.070 4.340 0.005 0.000 0.274 210 L C -0.466 176.434 176.870 0.051 0.000 0.988 210 L CA -0.145 54.803 54.840 0.180 0.000 0.833 210 L CB 1.565 43.784 42.059 0.267 0.000 1.236 210 L HN 0.675 nan 8.230 nan 0.000 0.410 211 A N 3.462 126.300 122.820 0.029 0.000 2.318 211 A HA 0.605 4.928 4.320 0.005 0.000 0.317 211 A C -0.861 176.730 177.584 0.012 0.000 1.159 211 A CA -0.609 51.321 52.037 -0.179 0.000 0.799 211 A CB 0.728 19.592 19.000 -0.227 0.000 1.194 211 A HN 0.675 nan 8.150 nan 0.000 0.479 212 D N 1.144 121.493 120.400 -0.084 0.000 2.329 212 D HA 0.279 4.923 4.640 0.005 0.000 0.246 212 D C 0.391 176.786 176.300 0.159 0.000 1.111 212 D CA 0.660 54.714 54.000 0.091 0.000 0.941 212 D CB 0.252 41.097 40.800 0.075 0.000 1.169 212 D HN 0.636 nan 8.370 nan 0.000 0.441 213 N N -0.000 118.776 118.700 0.127 0.000 2.747 213 N HA -0.221 4.522 4.740 0.005 0.000 0.249 213 N C 0.910 176.448 175.510 0.046 0.000 1.107 213 N CA 0.613 53.711 53.050 0.080 0.000 0.707 213 N CB -1.393 37.125 38.487 0.051 0.000 1.054 213 N HN 0.255 nan 8.380 nan 0.000 0.555 214 V N -3.016 116.968 119.914 0.116 0.000 3.141 214 V HA -0.032 4.091 4.120 0.005 0.000 0.265 214 V C 1.581 177.733 176.094 0.095 0.000 1.126 214 V CA 1.201 63.577 62.300 0.127 0.000 1.141 214 V CB -0.227 31.750 31.823 0.256 0.000 0.743 214 V HN 0.360 nan 8.190 nan 0.000 0.492 215 I N -0.036 120.591 120.570 0.096 0.000 3.194 215 I HA 0.295 4.468 4.170 0.005 0.000 0.271 215 I C 0.688 176.818 176.117 0.021 0.000 1.150 215 I CA 0.807 62.140 61.300 0.055 0.000 1.440 215 I CB 0.372 38.418 38.000 0.076 0.000 1.276 215 I HN 0.217 nan 8.210 nan 0.000 0.457 216 V N 2.754 122.684 119.914 0.028 0.000 2.524 216 V HA 0.274 4.397 4.120 0.005 0.000 0.297 216 V C -1.966 174.138 176.094 0.018 0.000 1.035 216 V CA -0.805 61.502 62.300 0.012 0.000 0.867 216 V CB 2.156 33.990 31.823 0.019 0.000 1.004 216 V HN -0.047 nan 8.190 nan 0.000 0.426 217 P HA 0.115 nan 4.420 nan 0.000 0.230 217 P C 0.701 177.968 177.300 -0.055 0.000 1.158 217 P CA 1.404 64.481 63.100 -0.038 0.000 0.769 217 P CB 0.084 31.752 31.700 -0.052 0.000 0.807 218 G N -0.738 108.025 108.800 -0.062 0.000 2.784 218 G HA2 0.066 4.030 3.960 0.005 0.000 0.686 218 G HA3 0.066 4.030 3.960 0.005 0.000 0.686 218 G C -0.256 174.568 174.900 -0.127 0.000 1.156 218 G CA -0.355 44.706 45.100 -0.064 0.000 0.757 218 G HN 0.165 nan 8.290 nan 0.000 0.642 219 T N 0.192 114.689 114.554 -0.095 0.000 3.585 219 T HA 0.645 4.998 4.350 0.005 0.000 0.252 219 T C -1.085 173.642 174.700 0.044 0.000 1.382 219 T CA -0.556 61.477 62.100 -0.111 0.000 1.584 219 T CB 1.912 70.626 68.868 -0.256 0.000 0.892 219 T HN 0.354 nan 8.240 nan 0.000 0.671 220 P HA -0.124 nan 4.420 nan 0.000 0.215 220 P C 1.359 178.691 177.300 0.052 0.000 1.153 220 P CA 1.454 64.569 63.100 0.025 0.000 0.853 220 P CB 0.167 31.865 31.700 -0.003 0.000 0.788 221 D N -0.310 120.125 120.400 0.057 0.000 2.117 221 D HA -0.216 4.427 4.640 0.005 0.000 0.198 221 D C 2.011 178.397 176.300 0.145 0.000 0.982 221 D CA 0.920 54.966 54.000 0.077 0.000 0.828 221 D CB -1.551 39.280 40.800 0.051 0.000 0.967 221 D HN 0.152 nan 8.370 nan 0.000 0.464 222 F N 1.306 121.279 119.950 0.040 0.000 2.095 222 F HA -0.104 4.426 4.527 0.005 0.000 0.298 222 F C 2.240 178.089 175.800 0.082 0.000 1.104 222 F CA 1.346 59.404 58.000 0.097 0.000 1.232 222 F CB -0.264 38.815 39.000 0.131 0.000 0.987 222 F HN -0.104 nan 8.300 nan 0.000 0.475 223 L N -0.049 121.234 121.223 0.098 0.000 2.017 223 L HA -0.222 4.121 4.340 0.005 0.000 0.208 223 L C 2.862 179.675 176.870 -0.094 0.000 1.073 223 L CA 1.257 56.076 54.840 -0.036 0.000 0.745 223 L CB -1.356 40.737 42.059 0.058 0.000 0.894 223 L HN 0.275 nan 8.230 nan 0.000 0.432 224 A N -0.633 122.174 122.820 -0.020 0.000 1.917 224 A HA -0.305 4.018 4.320 0.005 0.000 0.219 224 A C 2.181 179.762 177.584 -0.005 0.000 1.182 224 A CA 1.978 54.010 52.037 -0.008 0.000 0.633 224 A CB -0.889 18.127 19.000 0.026 0.000 0.819 224 A HN 0.500 nan 8.150 nan 0.000 0.448 225 Y N 1.052 121.265 120.300 -0.145 0.000 2.109 225 Y HA -0.157 4.398 4.550 0.008 0.000 0.285 225 Y C 2.556 178.319 175.900 -0.228 0.000 1.131 225 Y CA 2.263 60.267 58.100 -0.159 0.000 1.121 225 Y CB -0.705 37.657 38.460 -0.163 0.000 0.987 225 Y HN 0.201 nan 8.280 nan 0.000 0.495 226 V N -0.349 119.106 119.914 -0.764 0.000 2.407 226 V HA -0.214 3.909 4.120 0.005 0.000 0.248 226 V C 2.177 178.043 176.094 -0.380 0.000 1.055 226 V CA 2.156 63.936 62.300 -0.867 0.000 1.049 226 V CB -0.864 30.311 31.823 -1.081 0.000 0.662 226 V HN 0.347 nan 8.190 nan 0.000 0.455 227 R N 1.144 121.484 120.500 -0.267 0.000 2.115 227 R HA 0.103 4.446 4.340 0.005 0.000 0.226 227 R C 2.494 178.735 176.300 -0.100 0.000 1.100 227 R CA 1.259 57.280 56.100 -0.133 0.000 0.980 227 R CB -0.703 29.541 30.300 -0.093 0.000 0.875 227 R HN 0.624 nan 8.270 nan 0.000 0.445 228 G N 0.181 108.915 108.800 -0.110 0.000 2.494 228 G HA2 -0.133 3.830 3.960 0.005 0.000 0.216 228 G HA3 -0.133 3.830 3.960 0.005 0.000 0.216 228 G C 0.494 175.357 174.900 -0.062 0.000 1.140 228 G CA -0.111 44.953 45.100 -0.060 0.000 0.801 228 G HN 0.218 nan 8.290 nan 0.000 0.536 229 S N 0.455 116.075 115.700 -0.133 0.000 2.528 229 S HA 0.276 4.750 4.470 0.005 0.000 0.277 229 S C 1.911 176.489 174.600 -0.036 0.000 1.297 229 S CA 0.391 58.537 58.200 -0.089 0.000 1.052 229 S CB 1.108 64.171 63.200 -0.228 0.000 0.917 229 S HN 0.410 nan 8.310 nan 0.000 0.492 230 S N 3.684 119.364 115.700 -0.033 0.000 2.500 230 S HA -0.057 4.416 4.470 0.005 0.000 0.239 230 S C 1.516 176.038 174.600 -0.130 0.000 0.989 230 S CA 1.052 59.216 58.200 -0.060 0.000 0.951 230 S CB -0.326 62.843 63.200 -0.052 0.000 0.759 230 S HN 0.595 nan 8.310 nan 0.000 0.523 231 S N 0.556 116.159 115.700 -0.161 0.000 2.561 231 S HA 0.359 4.832 4.470 0.005 0.000 0.225 231 S C -0.316 173.829 174.600 -0.757 0.000 0.977 231 S CA 0.058 57.986 58.200 -0.454 0.000 0.926 231 S CB -0.250 62.728 63.200 -0.370 0.000 0.769 231 S HN 0.592 nan 8.310 nan 0.000 0.533 232 F N 1.151 121.017 119.950 -0.140 0.000 2.565 232 F HA 0.468 4.997 4.527 0.003 0.000 0.313 232 F C -0.125 175.620 175.800 -0.091 0.000 1.091 232 F CA -1.073 56.870 58.000 -0.095 0.000 0.915 232 F CB 1.369 40.299 39.000 -0.118 0.000 1.208 232 F HN -0.238 nan 8.300 nan 0.000 0.453 233 E N 1.915 122.182 120.200 0.111 0.000 2.151 233 E HA 0.435 4.788 4.350 0.005 0.000 0.275 233 E C -1.198 175.460 176.600 0.098 0.000 0.936 233 E CA -0.290 56.152 56.400 0.070 0.000 0.777 233 E CB 1.860 31.582 29.700 0.037 0.000 1.108 233 E HN 0.533 nan 8.360 nan 0.000 0.401 234 C N 1.975 121.314 119.300 0.065 0.000 2.493 234 C HA 0.698 5.161 4.460 0.005 0.000 0.326 234 C C 0.201 175.219 174.990 0.046 0.000 1.200 234 C CA -0.440 58.616 59.018 0.063 0.000 1.739 234 C CB 1.518 29.272 27.740 0.022 0.000 2.300 234 C HN 0.590 nan 8.230 nan 0.000 0.500 235 T N 0.879 115.464 114.554 0.053 0.000 2.928 235 T HA 0.317 4.670 4.350 0.005 0.000 0.296 235 T C -1.101 173.544 174.700 -0.092 0.000 1.000 235 T CA -0.232 61.835 62.100 -0.055 0.000 0.989 235 T CB 0.782 69.589 68.868 -0.101 0.000 1.005 235 T HN 0.754 nan 8.240 nan 0.000 0.442 236 H N 1.784 120.727 119.070 -0.211 0.000 2.473 236 H HA 0.488 5.046 4.556 0.003 0.000 0.327 236 H C -1.427 173.722 175.328 -0.298 0.000 1.105 236 H CA -0.437 55.531 56.048 -0.134 0.000 1.280 236 H CB 0.451 30.179 29.762 -0.057 0.000 1.450 236 H HN 0.598 nan 8.280 nan 0.000 0.492 237 Y N 3.170 123.130 120.300 -0.567 0.000 2.575 237 Y HA 0.206 4.759 4.550 0.005 0.000 0.326 237 Y C 0.256 175.870 175.900 -0.476 0.000 0.979 237 Y CA -0.612 57.277 58.100 -0.351 0.000 1.286 237 Y CB 1.276 39.642 38.460 -0.157 0.000 1.093 237 Y HN 0.545 nan 8.280 nan 0.000 0.501 238 S N 2.223 117.808 115.700 -0.193 0.000 2.528 238 S HA 0.536 5.009 4.470 0.005 0.000 0.277 238 S C 0.152 174.677 174.600 -0.125 0.000 1.297 238 S CA 0.121 58.261 58.200 -0.100 0.000 1.052 238 S CB 0.801 64.009 63.200 0.014 0.000 0.917 238 S HN 0.735 nan 8.310 nan 0.000 0.492 239 S N 2.955 118.534 115.700 -0.203 0.000 3.888 239 S HA 0.673 5.146 4.470 0.005 0.000 0.307 239 S C -2.081 172.191 174.600 -0.547 0.000 1.122 239 S CA -0.486 57.556 58.200 -0.263 0.000 1.197 239 S CB 0.026 63.207 63.200 -0.031 0.000 1.533 239 S HN 0.697 nan 8.310 nan 0.000 0.696 240 Y N 0.546 120.872 120.300 0.044 0.000 2.524 240 Y HA 0.590 5.144 4.550 0.006 0.000 0.347 240 Y C -0.486 175.432 175.900 0.031 0.000 1.005 240 Y CA -0.882 57.242 58.100 0.039 0.000 1.025 240 Y CB 1.342 39.822 38.460 0.033 0.000 1.275 240 Y HN 0.565 nan 8.280 nan 0.000 0.460 241 L N 4.350 125.696 121.223 0.205 0.000 2.514 241 L HA 0.018 4.361 4.340 0.005 0.000 0.280 241 L C 0.472 177.412 176.870 0.116 0.000 1.223 241 L CA -0.196 54.734 54.840 0.151 0.000 0.864 241 L CB 0.298 42.445 42.059 0.146 0.000 1.118 241 L HN 0.630 nan 8.230 nan 0.000 0.494 242 E N 4.833 125.045 120.200 0.020 0.000 2.694 242 E HA -0.204 4.149 4.350 0.005 0.000 0.250 242 E C -0.479 176.077 176.600 -0.073 0.000 0.963 242 E CA 0.082 56.286 56.400 -0.327 0.000 0.949 242 E CB -0.354 28.994 29.700 -0.587 0.000 0.911 242 E HN 0.643 nan 8.360 nan 0.000 0.500 243 Y N -0.792 119.616 120.300 0.180 0.000 4.841 243 Y HA -0.315 4.239 4.550 0.006 0.000 0.242 243 Y C 0.545 176.542 175.900 0.162 0.000 1.002 243 Y CA 1.426 59.630 58.100 0.174 0.000 2.011 243 Y CB -2.670 35.921 38.460 0.219 0.000 1.554 243 Y HN 0.790 nan 8.280 nan 0.000 0.618 244 M N -2.623 117.099 119.600 0.203 0.000 3.385 244 M HA 0.608 5.091 4.480 0.005 0.000 0.286 244 M C -0.224 176.102 176.300 0.043 0.000 1.381 244 M CA -1.059 54.303 55.300 0.103 0.000 0.813 244 M CB 1.677 34.322 32.600 0.074 0.000 1.731 244 M HN -0.137 nan 8.290 nan 0.000 0.460 245 K N 0.540 120.945 120.400 0.008 0.000 2.514 245 K HA 0.433 4.756 4.320 0.005 0.000 0.207 245 K C -0.677 176.031 176.600 0.181 0.000 1.035 245 K CA -0.258 56.001 56.287 -0.046 0.000 1.113 245 K CB 0.886 33.305 32.500 -0.136 0.000 0.846 245 K HN 0.360 nan 8.250 nan 0.000 0.491 246 V N 1.981 122.004 119.914 0.180 0.000 2.614 246 V HA 0.037 4.161 4.120 0.005 0.000 0.291 246 V C 0.565 176.796 176.094 0.230 0.000 1.049 246 V CA -0.639 61.756 62.300 0.157 0.000 1.038 246 V CB 1.548 33.412 31.823 0.069 0.000 0.980 246 V HN 0.004 nan 8.190 nan 0.000 0.481 247 V N 4.859 124.859 119.914 0.143 0.000 2.521 247 V HA 0.238 4.361 4.120 0.005 0.000 0.286 247 V C 0.104 176.213 176.094 0.025 0.000 1.034 247 V CA 0.361 62.675 62.300 0.023 0.000 1.045 247 V CB 1.205 33.016 31.823 -0.020 0.000 0.974 247 V HN 1.040 nan 8.190 nan 0.000 0.480 248 D N 2.436 122.836 120.400 -0.000 0.000 2.636 248 D HA 0.829 5.472 4.640 0.005 0.000 0.275 248 D C -0.168 176.157 176.300 0.042 0.000 1.130 248 D CA 0.165 54.193 54.000 0.047 0.000 1.031 248 D CB 2.378 43.222 40.800 0.072 0.000 1.451 248 D HN 0.739 nan 8.370 nan 0.000 0.505 249 G N -0.514 108.344 108.800 0.096 0.000 2.660 249 G HA2 0.572 4.536 3.960 0.005 0.000 0.290 249 G HA3 0.572 4.536 3.960 0.005 0.000 0.290 249 G C -1.611 173.333 174.900 0.073 0.000 1.432 249 G CA -0.649 44.469 45.100 0.029 0.000 0.807 249 G HN 0.428 nan 8.290 nan 0.000 0.485 250 L N -0.117 121.116 121.223 0.017 0.000 2.334 250 L HA 0.700 5.043 4.340 0.005 0.000 0.272 250 L C -0.268 176.699 176.870 0.162 0.000 1.020 250 L CA -0.916 54.003 54.840 0.132 0.000 0.812 250 L CB 2.138 44.290 42.059 0.155 0.000 1.264 250 L HN 0.542 nan 8.230 nan 0.000 0.439 251 E N 2.000 122.363 120.200 0.272 0.000 2.171 251 E HA 0.276 4.629 4.350 0.005 0.000 0.271 251 E C -1.096 175.693 176.600 0.314 0.000 0.916 251 E CA -0.631 55.963 56.400 0.324 0.000 0.774 251 E CB 1.528 31.464 29.700 0.394 0.000 1.128 251 E HN 0.330 nan 8.360 nan 0.000 0.403 252 K N 2.719 123.308 120.400 0.314 0.000 2.240 252 K HA 0.709 5.032 4.320 0.005 0.000 0.271 252 K C -1.570 175.152 176.600 0.203 0.000 1.018 252 K CA -0.657 55.795 56.287 0.275 0.000 0.874 252 K CB 1.094 33.822 32.500 0.381 0.000 1.098 252 K HN 0.470 nan 8.250 nan 0.000 0.458 253 A N 6.361 129.297 122.820 0.192 0.000 2.375 253 A HA 0.448 4.771 4.320 0.005 0.000 0.291 253 A C -0.758 177.007 177.584 0.301 0.000 1.160 253 A CA -0.799 51.359 52.037 0.201 0.000 0.747 253 A CB 0.367 19.398 19.000 0.051 0.000 1.170 253 A HN 0.775 nan 8.150 nan 0.000 0.458 254 I N 2.778 123.499 120.570 0.252 0.000 2.315 254 I HA 0.162 4.335 4.170 0.005 0.000 0.291 254 I C -0.352 175.868 176.117 0.170 0.000 1.006 254 I CA -0.617 60.790 61.300 0.179 0.000 1.265 254 I CB 0.898 38.945 38.000 0.078 0.000 1.387 254 I HN 0.720 nan 8.210 nan 0.000 0.475 255 Y N 6.394 126.681 120.300 -0.021 0.000 2.442 255 Y HA 0.045 4.599 4.550 0.007 0.000 0.330 255 Y C 1.060 176.821 175.900 -0.232 0.000 1.129 255 Y CA 0.139 58.042 58.100 -0.328 0.000 1.365 255 Y CB 0.751 39.066 38.460 -0.242 0.000 1.233 255 Y HN 0.521 nan 8.280 nan 0.000 0.529 256 Q N 4.473 123.755 119.800 -0.863 0.000 2.282 256 Q HA 0.285 4.629 4.340 0.005 0.000 0.206 256 Q C 0.752 176.356 176.000 -0.659 0.000 0.878 256 Q CA 0.596 56.059 55.803 -0.566 0.000 0.944 256 Q CB 0.448 28.946 28.738 -0.400 0.000 1.100 256 Q HN 1.015 nan 8.270 nan 0.000 0.509 257 G N 2.482 110.531 108.800 -1.252 0.000 2.712 257 G HA2 -0.150 3.813 3.960 0.005 0.000 0.683 257 G HA3 -0.150 3.813 3.960 0.005 0.000 0.683 257 G C -2.818 171.723 174.900 -0.598 0.000 1.320 257 G CA -0.713 43.937 45.100 -0.750 0.000 0.847 257 G HN 0.051 nan 8.290 nan 0.000 0.553 258 P HA 0.000 nan 4.420 nan 0.000 0.216 258 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 258 P CB 0.000 31.727 31.700 0.045 0.000 0.726