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 1vh0_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKITILAVGK LKEKYWKQAI AEYEKRLGPY TKIDIIEVPD EKAPENMSDK DATA SEQUENCE EIEQVKEKEG QRILAKIKPQ STVITLEIQG KMLSSEGLAQ ELNQRMTQGQ DATA SEQUENCE SDFVFVIGGS NGLHKDVLQR SNYALSFSKM TFPHQMMRVV LIEQVYRAFK DATA SEQUENCE IMRGEAY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.987 176.870 0.195 0.000 1.165 1 L CA 0.000 54.959 54.840 0.198 0.000 0.813 1 L CB 0.000 42.203 42.059 0.240 0.000 0.961 2 K N 4.932 125.474 120.400 0.236 0.000 2.468 2 K HA 0.783 5.103 4.320 0.000 0.000 0.252 2 K C -1.594 175.196 176.600 0.317 0.000 0.932 2 K CA -0.657 55.758 56.287 0.212 0.000 0.794 2 K CB 1.592 34.170 32.500 0.129 0.000 1.241 2 K HN 0.498 nan 8.250 nan 0.000 0.428 3 I N 3.784 124.524 120.570 0.283 0.000 2.382 3 I HA 0.243 4.413 4.170 0.000 0.000 0.286 3 I C -0.559 175.719 176.117 0.268 0.000 1.002 3 I CA -0.460 61.053 61.300 0.354 0.000 1.135 3 I CB 1.435 39.621 38.000 0.309 0.000 1.288 3 I HN 0.618 nan 8.210 nan 0.000 0.448 4 T N 7.278 122.006 114.554 0.288 0.000 2.771 4 T HA 0.598 4.948 4.350 0.000 0.000 0.281 4 T C 0.269 175.134 174.700 0.274 0.000 0.982 4 T CA -0.330 61.897 62.100 0.212 0.000 0.978 4 T CB 1.471 70.421 68.868 0.137 0.000 0.930 4 T HN 0.244 nan 8.240 nan 0.000 0.447 5 I N 3.981 124.672 120.570 0.200 0.000 2.306 5 I HA 0.269 4.440 4.170 0.000 0.000 0.288 5 I C -0.553 175.639 176.117 0.125 0.000 1.036 5 I CA -0.749 60.662 61.300 0.185 0.000 1.221 5 I CB 0.957 39.020 38.000 0.106 0.000 1.385 5 I HN 0.311 nan 8.210 nan 0.000 0.472 6 L N 7.870 129.173 121.223 0.133 0.000 2.264 6 L HA 0.734 5.075 4.340 0.000 0.000 0.287 6 L C 0.021 176.930 176.870 0.064 0.000 1.039 6 L CA 0.099 54.988 54.840 0.082 0.000 0.829 6 L CB 0.483 42.586 42.059 0.073 0.000 1.211 6 L HN 0.636 nan 8.230 nan 0.000 0.427 7 A N 4.338 127.183 122.820 0.042 0.000 2.346 7 A HA 0.880 5.200 4.320 0.000 0.000 0.313 7 A C -1.158 176.422 177.584 -0.008 0.000 1.140 7 A CA -0.649 51.401 52.037 0.021 0.000 0.826 7 A CB 1.622 20.639 19.000 0.028 0.000 1.332 7 A HN 0.378 nan 8.150 nan 0.000 0.457 8 V N 0.820 120.702 119.914 -0.054 0.000 2.435 8 V HA 0.688 4.808 4.120 0.000 0.000 0.290 8 V C 0.852 176.871 176.094 -0.125 0.000 1.030 8 V CA 0.663 62.903 62.300 -0.100 0.000 0.881 8 V CB 0.376 32.106 31.823 -0.154 0.000 0.983 8 V HN 2.202 nan 8.190 nan 0.000 0.445 9 G N 3.592 112.354 108.800 -0.063 0.000 2.846 9 G HA2 -0.133 3.827 3.960 0.000 0.000 0.660 9 G HA3 -0.133 3.827 3.960 0.000 0.000 0.660 9 G C -0.566 174.360 174.900 0.044 0.000 1.464 9 G CA -0.088 45.007 45.100 -0.009 0.000 0.891 9 G HN 0.788 nan 8.290 nan 0.000 0.552 10 K N -1.157 119.283 120.400 0.065 0.000 2.502 10 K HA 0.825 5.146 4.320 0.000 0.000 0.256 10 K C -0.114 176.542 176.600 0.093 0.000 1.053 10 K CA -0.786 55.540 56.287 0.066 0.000 1.002 10 K CB 0.748 33.274 32.500 0.043 0.000 1.384 10 K HN 0.575 nan 8.250 nan 0.000 0.537 11 L N 0.780 122.049 121.223 0.077 0.000 2.365 11 L HA 0.443 4.783 4.340 0.000 0.000 0.273 11 L C 0.757 177.651 176.870 0.040 0.000 1.000 11 L CA -0.524 54.371 54.840 0.092 0.000 0.819 11 L CB 1.721 43.850 42.059 0.116 0.000 1.284 11 L HN 0.771 nan 8.230 nan 0.000 0.418 12 K N 0.952 121.359 120.400 0.011 0.000 2.367 12 K HA 0.186 4.506 4.320 0.000 0.000 0.195 12 K C 0.477 177.010 176.600 -0.112 0.000 1.060 12 K CA 0.207 56.474 56.287 -0.032 0.000 1.022 12 K CB 0.178 32.667 32.500 -0.019 0.000 0.894 12 K HN 0.615 nan 8.250 nan 0.000 0.540 13 E N 1.227 121.308 120.200 -0.198 0.000 2.299 13 E HA 0.055 4.405 4.350 0.000 0.000 0.272 13 E C 0.468 176.784 176.600 -0.473 0.000 1.043 13 E CA -0.150 55.935 56.400 -0.525 0.000 0.895 13 E CB 1.742 30.787 29.700 -1.091 0.000 1.011 13 E HN 0.462 nan 8.360 nan 0.000 0.432 14 K N 3.840 124.018 120.400 -0.370 0.000 2.063 14 K HA -0.226 4.094 4.320 0.000 0.000 0.208 14 K C 1.747 178.247 176.600 -0.167 0.000 1.048 14 K CA 1.569 57.742 56.287 -0.190 0.000 0.928 14 K CB -0.237 32.203 32.500 -0.100 0.000 0.713 14 K HN 0.550 nan 8.250 nan 0.000 0.442 15 Y N -1.690 118.505 120.300 -0.175 0.000 2.151 15 Y HA -0.198 4.353 4.550 0.000 0.000 0.284 15 Y C 1.864 177.738 175.900 -0.043 0.000 1.166 15 Y CA 1.321 59.302 58.100 -0.198 0.000 1.163 15 Y CB -1.332 36.899 38.460 -0.382 0.000 0.974 15 Y HN 0.121 nan 8.280 nan 0.000 0.511 16 W N 1.254 122.480 121.300 -0.124 0.000 2.418 16 W HA -0.023 4.637 4.660 0.000 0.000 0.292 16 W C 2.353 178.861 176.519 -0.019 0.000 1.213 16 W CA 0.506 57.835 57.345 -0.026 0.000 1.283 16 W CB -0.053 29.357 29.460 -0.083 0.000 1.119 16 W HN -0.077 nan 8.180 nan 0.000 0.542 17 K N 0.632 121.119 120.400 0.146 0.000 2.057 17 K HA -0.168 4.152 4.320 0.000 0.000 0.206 17 K C 1.948 178.594 176.600 0.076 0.000 1.050 17 K CA 1.347 57.686 56.287 0.086 0.000 0.935 17 K CB -0.394 32.121 32.500 0.026 0.000 0.715 17 K HN 0.314 nan 8.250 nan 0.000 0.439 18 Q N 0.208 120.048 119.800 0.066 0.000 2.061 18 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 18 Q C 2.193 178.230 176.000 0.062 0.000 0.984 18 Q CA 1.572 57.403 55.803 0.047 0.000 0.846 18 Q CB -0.228 28.535 28.738 0.041 0.000 0.902 18 Q HN 0.309 nan 8.270 nan 0.000 0.421 19 A N 1.122 124.030 122.820 0.147 0.000 1.898 19 A HA -0.156 4.164 4.320 0.000 0.000 0.216 19 A C 2.052 179.763 177.584 0.211 0.000 1.181 19 A CA 1.016 53.170 52.037 0.194 0.000 0.620 19 A CB -0.441 18.775 19.000 0.360 0.000 0.819 19 A HN 0.234 nan 8.150 nan 0.000 0.442 20 I N 0.046 120.729 120.570 0.189 0.000 2.226 20 I HA -0.255 3.916 4.170 0.000 0.000 0.245 20 I C 2.935 179.102 176.117 0.082 0.000 1.100 20 I CA 1.470 62.858 61.300 0.148 0.000 1.374 20 I CB -1.581 36.479 38.000 0.099 0.000 1.057 20 I HN 0.378 nan 8.210 nan 0.000 0.413 21 A N 0.610 123.453 122.820 0.038 0.000 1.845 21 A HA -0.260 4.061 4.320 0.000 0.000 0.215 21 A C 2.281 179.824 177.584 -0.067 0.000 1.195 21 A CA 2.034 54.066 52.037 -0.008 0.000 0.616 21 A CB -0.708 18.286 19.000 -0.010 0.000 0.832 21 A HN 0.390 nan 8.150 nan 0.000 0.443 22 E N -0.406 119.718 120.200 -0.126 0.000 2.048 22 E HA -0.242 4.108 4.350 0.000 0.000 0.202 22 E C 1.701 178.070 176.600 -0.385 0.000 1.021 22 E CA 2.217 58.447 56.400 -0.284 0.000 0.825 22 E CB -0.718 28.744 29.700 -0.398 0.000 0.756 22 E HN 0.676 nan 8.360 nan 0.000 0.454 23 Y N 0.970 121.195 120.300 -0.125 0.000 2.333 23 Y HA -0.091 4.459 4.550 0.001 0.000 0.290 23 Y C 2.334 178.123 175.900 -0.184 0.000 1.144 23 Y CA 1.521 59.497 58.100 -0.208 0.000 1.228 23 Y CB -0.277 38.098 38.460 -0.142 0.000 0.985 23 Y HN 0.213 nan 8.280 nan 0.000 0.542 24 E N 0.147 120.345 120.200 -0.003 0.000 2.051 24 E HA -0.218 4.133 4.350 0.000 0.000 0.192 24 E C 2.238 178.806 176.600 -0.054 0.000 0.991 24 E CA 0.992 57.382 56.400 -0.017 0.000 0.799 24 E CB -0.160 29.537 29.700 -0.006 0.000 0.748 24 E HN 0.207 nan 8.360 nan 0.000 0.449 25 K N 1.454 121.805 120.400 -0.082 0.000 2.160 25 K HA -0.197 4.124 4.320 0.000 0.000 0.206 25 K C 1.842 178.382 176.600 -0.101 0.000 1.047 25 K CA 1.359 57.593 56.287 -0.087 0.000 0.930 25 K CB 0.005 32.446 32.500 -0.099 0.000 0.720 25 K HN 0.071 nan 8.250 nan 0.000 0.450 26 R N -0.220 120.164 120.500 -0.193 0.000 2.173 26 R HA 0.084 4.425 4.340 0.000 0.000 0.208 26 R C 2.387 178.663 176.300 -0.040 0.000 1.035 26 R CA 0.334 56.291 56.100 -0.238 0.000 1.004 26 R CB -0.017 29.852 30.300 -0.719 0.000 0.917 26 R HN 0.148 nan 8.270 nan 0.000 0.462 27 L N 0.081 121.275 121.223 -0.049 0.000 2.341 27 L HA 0.053 4.394 4.340 0.000 0.000 0.214 27 L C 2.354 179.266 176.870 0.070 0.000 1.115 27 L CA 0.516 55.375 54.840 0.032 0.000 0.820 27 L CB -0.486 41.523 42.059 -0.085 0.000 0.944 27 L HN 0.286 nan 8.230 nan 0.000 0.452 28 G N 1.569 110.387 108.800 0.029 0.000 2.681 28 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 28 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 28 G C -0.610 174.292 174.900 0.003 0.000 1.210 28 G CA 1.120 46.224 45.100 0.007 0.000 0.783 28 G HN 0.301 nan 8.290 nan 0.000 0.609 29 P HA -0.099 nan 4.420 nan 0.000 0.219 29 P C 0.902 178.063 177.300 -0.231 0.000 1.146 29 P CA 1.194 64.213 63.100 -0.134 0.000 0.808 29 P CB -0.191 31.375 31.700 -0.224 0.000 0.779 30 Y N -1.564 118.696 120.300 -0.067 0.000 2.510 30 Y HA 0.249 4.799 4.550 0.001 0.000 0.273 30 Y C 1.218 177.030 175.900 -0.146 0.000 1.119 30 Y CA 0.443 58.493 58.100 -0.083 0.000 1.286 30 Y CB 0.456 38.802 38.460 -0.190 0.000 1.061 30 Y HN -0.072 nan 8.280 nan 0.000 0.542 31 T N -0.874 113.657 114.554 -0.037 0.000 2.886 31 T HA 0.107 4.457 4.350 0.000 0.000 0.341 31 T C -1.852 172.837 174.700 -0.018 0.000 1.839 31 T CA -1.096 60.986 62.100 -0.030 0.000 1.052 31 T CB 0.983 69.766 68.868 -0.143 0.000 1.715 31 T HN -0.093 nan 8.240 nan 0.000 0.504 32 K N 2.623 123.043 120.400 0.034 0.000 2.350 32 K HA 0.420 4.740 4.320 0.000 0.000 0.279 32 K C -0.412 176.210 176.600 0.036 0.000 1.027 32 K CA -0.439 55.868 56.287 0.032 0.000 0.969 32 K CB 0.288 32.817 32.500 0.048 0.000 0.954 32 K HN 0.452 nan 8.250 nan 0.000 0.474 33 I N 3.775 124.360 120.570 0.025 0.000 2.382 33 I HA 0.201 4.371 4.170 0.000 0.000 0.286 33 I C -0.474 175.673 176.117 0.050 0.000 1.002 33 I CA -0.700 60.622 61.300 0.037 0.000 1.135 33 I CB 1.397 39.404 38.000 0.011 0.000 1.288 33 I HN 0.455 nan 8.210 nan 0.000 0.448 34 D N 6.745 127.189 120.400 0.074 0.000 2.217 34 D HA 0.528 5.169 4.640 0.000 0.000 0.243 34 D C -0.220 176.122 176.300 0.070 0.000 1.054 34 D CA -0.120 53.918 54.000 0.064 0.000 0.838 34 D CB 2.274 43.114 40.800 0.066 0.000 1.162 34 D HN 0.313 nan 8.370 nan 0.000 0.472 35 I N 3.989 124.591 120.570 0.053 0.000 2.428 35 I HA 0.327 4.497 4.170 0.000 0.000 0.279 35 I C -0.056 176.087 176.117 0.043 0.000 1.040 35 I CA -0.381 60.949 61.300 0.051 0.000 1.171 35 I CB 0.906 38.931 38.000 0.041 0.000 1.312 35 I HN 0.122 nan 8.210 nan 0.000 0.470 36 I N 5.379 125.977 120.570 0.047 0.000 2.498 36 I HA 0.366 4.537 4.170 0.000 0.000 0.301 36 I C -0.017 176.120 176.117 0.032 0.000 0.984 36 I CA -0.428 60.894 61.300 0.037 0.000 1.204 36 I CB 1.669 39.691 38.000 0.037 0.000 1.362 36 I HN 0.513 nan 8.210 nan 0.000 0.471 37 E N 3.970 124.184 120.200 0.023 0.000 2.238 37 E HA 0.457 4.807 4.350 0.000 0.000 0.267 37 E C -1.308 175.297 176.600 0.008 0.000 0.887 37 E CA -0.790 55.620 56.400 0.016 0.000 0.769 37 E CB 3.133 32.842 29.700 0.016 0.000 1.187 37 E HN 0.354 nan 8.360 nan 0.000 0.416 38 V N 1.743 121.656 119.914 -0.000 0.000 2.435 38 V HA 0.493 4.613 4.120 0.000 0.000 0.290 38 V C -2.497 173.588 176.094 -0.015 0.000 1.030 38 V CA -2.415 59.881 62.300 -0.007 0.000 0.881 38 V CB 1.246 33.063 31.823 -0.011 0.000 0.983 38 V HN 0.514 nan 8.190 nan 0.000 0.445 39 P HA 0.119 nan 4.420 nan 0.000 0.265 39 P C -0.891 176.396 177.300 -0.022 0.000 1.193 39 P CA 0.251 63.344 63.100 -0.012 0.000 0.765 39 P CB 0.351 32.047 31.700 -0.008 0.000 0.823 40 D N 1.457 121.842 120.400 -0.025 0.000 2.304 40 D HA 0.097 4.737 4.640 0.000 0.000 0.250 40 D C 0.066 176.355 176.300 -0.019 0.000 1.107 40 D CA -0.557 53.421 54.000 -0.037 0.000 0.885 40 D CB 0.675 41.447 40.800 -0.046 0.000 1.192 40 D HN 0.168 nan 8.370 nan 0.000 0.436 41 E N 1.807 121.995 120.200 -0.021 0.000 2.059 41 E HA 0.007 4.357 4.350 0.000 0.000 0.262 41 E C -0.430 176.168 176.600 -0.003 0.000 1.230 41 E CA -0.276 56.116 56.400 -0.012 0.000 0.951 41 E CB 0.006 29.698 29.700 -0.014 0.000 1.038 41 E HN 0.158 nan 8.360 nan 0.000 0.425 42 K N 2.510 122.911 120.400 0.001 0.000 2.484 42 K HA 0.307 4.627 4.320 0.000 0.000 0.280 42 K C -0.372 176.233 176.600 0.008 0.000 1.013 42 K CA 0.465 56.757 56.287 0.008 0.000 1.029 42 K CB 0.637 33.142 32.500 0.009 0.000 0.902 42 K HN 0.518 nan 8.250 nan 0.000 0.481 43 A N 4.154 126.982 122.820 0.013 0.000 2.586 43 A HA 0.547 4.868 4.320 0.000 0.000 0.290 43 A C -2.716 174.879 177.584 0.017 0.000 1.086 43 A CA -1.303 50.741 52.037 0.013 0.000 0.665 43 A CB 0.686 19.693 19.000 0.012 0.000 1.279 43 A HN 0.498 nan 8.150 nan 0.000 0.423 44 P HA 0.245 nan 4.420 nan 0.000 0.271 44 P C 0.477 177.790 177.300 0.022 0.000 1.233 44 P CA -0.225 62.886 63.100 0.018 0.000 0.789 44 P CB 0.541 32.251 31.700 0.015 0.000 0.951 45 E N 0.113 120.327 120.200 0.024 0.000 2.086 45 E HA -0.046 4.304 4.350 0.000 0.000 0.190 45 E C -0.257 176.358 176.600 0.025 0.000 0.975 45 E CA 0.892 57.308 56.400 0.028 0.000 0.813 45 E CB -0.571 29.148 29.700 0.031 0.000 0.768 45 E HN 0.333 nan 8.360 nan 0.000 0.457 46 N N 1.244 119.956 118.700 0.021 0.000 2.420 46 N HA 0.309 5.049 4.740 0.000 0.000 0.249 46 N C -0.524 174.996 175.510 0.017 0.000 1.033 46 N CA 0.246 53.307 53.050 0.019 0.000 0.944 46 N CB 1.147 39.644 38.487 0.017 0.000 1.113 46 N HN 0.134 nan 8.380 nan 0.000 0.502 47 M N 0.253 119.863 119.600 0.017 0.000 2.591 47 M HA 0.342 4.822 4.480 0.000 0.000 0.306 47 M C 0.266 176.575 176.300 0.015 0.000 1.190 47 M CA -0.852 54.457 55.300 0.016 0.000 0.889 47 M CB 2.088 34.698 32.600 0.017 0.000 1.728 47 M HN 0.451 nan 8.290 nan 0.000 0.458 48 S N -0.185 115.523 115.700 0.013 0.000 2.608 48 S HA 0.140 4.611 4.470 0.000 0.000 0.261 48 S C 0.362 174.971 174.600 0.014 0.000 1.314 48 S CA -0.492 57.716 58.200 0.012 0.000 0.992 48 S CB 0.625 63.832 63.200 0.011 0.000 0.935 48 S HN 0.671 nan 8.310 nan 0.000 0.564 49 D N 0.719 121.127 120.400 0.013 0.000 2.144 49 D HA -0.059 4.581 4.640 0.000 0.000 0.199 49 D C 1.658 177.970 176.300 0.019 0.000 0.984 49 D CA 1.213 55.222 54.000 0.015 0.000 0.834 49 D CB -0.243 40.563 40.800 0.011 0.000 0.955 49 D HN 0.435 nan 8.370 nan 0.000 0.465 50 K N 0.986 121.396 120.400 0.017 0.000 2.026 50 K HA -0.083 4.237 4.320 0.000 0.000 0.208 50 K C 2.014 178.626 176.600 0.020 0.000 1.048 50 K CA 0.977 57.276 56.287 0.019 0.000 0.929 50 K CB -0.229 32.280 32.500 0.015 0.000 0.713 50 K HN 0.187 nan 8.250 nan 0.000 0.439 51 E N -0.202 120.008 120.200 0.016 0.000 2.153 51 E HA -0.127 4.223 4.350 0.000 0.000 0.194 51 E C 1.962 178.573 176.600 0.019 0.000 0.988 51 E CA 0.975 57.384 56.400 0.015 0.000 0.811 51 E CB -0.092 29.616 29.700 0.013 0.000 0.746 51 E HN 0.246 nan 8.360 nan 0.000 0.466 52 I N 1.137 121.721 120.570 0.023 0.000 2.202 52 I HA -0.222 3.948 4.170 0.000 0.000 0.242 52 I C 2.302 178.444 176.117 0.041 0.000 1.091 52 I CA 0.867 62.184 61.300 0.027 0.000 1.368 52 I CB -0.084 37.931 38.000 0.026 0.000 1.058 52 I HN 0.032 nan 8.210 nan 0.000 0.410 53 E N 0.666 120.897 120.200 0.051 0.000 2.110 53 E HA -0.251 4.099 4.350 0.000 0.000 0.193 53 E C 2.146 178.788 176.600 0.070 0.000 0.988 53 E CA 1.282 57.737 56.400 0.090 0.000 0.804 53 E CB -0.234 29.519 29.700 0.088 0.000 0.745 53 E HN 0.608 nan 8.360 nan 0.000 0.458 54 Q N 0.129 119.949 119.800 0.033 0.000 2.046 54 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 54 Q C 2.418 178.415 176.000 -0.006 0.000 0.975 54 Q CA 1.323 57.130 55.803 0.005 0.000 0.836 54 Q CB -0.119 28.621 28.738 0.003 0.000 0.896 54 Q HN 0.088 nan 8.270 nan 0.000 0.428 55 V N 1.462 121.380 119.914 0.006 0.000 2.332 55 V HA -0.306 3.815 4.120 0.000 0.000 0.248 55 V C 2.035 178.128 176.094 -0.001 0.000 1.055 55 V CA 1.954 64.254 62.300 -0.000 0.000 1.038 55 V CB -0.447 31.380 31.823 0.006 0.000 0.651 55 V HN 0.308 nan 8.190 nan 0.000 0.450 56 K N -0.311 120.104 120.400 0.026 0.000 2.057 56 K HA -0.213 4.108 4.320 0.000 0.000 0.207 56 K C 2.267 178.864 176.600 -0.005 0.000 1.049 56 K CA 1.691 58.010 56.287 0.053 0.000 0.931 56 K CB -0.190 32.395 32.500 0.142 0.000 0.714 56 K HN 0.506 nan 8.250 nan 0.000 0.440 57 E N 1.169 121.294 120.200 -0.125 0.000 2.150 57 E HA -0.167 4.183 4.350 0.000 0.000 0.193 57 E C 1.660 178.141 176.600 -0.199 0.000 0.985 57 E CA 1.036 57.196 56.400 -0.400 0.000 0.814 57 E CB 0.255 29.687 29.700 -0.446 0.000 0.752 57 E HN 0.179 nan 8.360 nan 0.000 0.466 58 K N 0.436 120.772 120.400 -0.106 0.000 2.002 58 K HA -0.176 4.145 4.320 0.000 0.000 0.209 58 K C 2.141 178.705 176.600 -0.060 0.000 1.048 58 K CA 1.582 57.826 56.287 -0.071 0.000 0.930 58 K CB -0.086 32.388 32.500 -0.044 0.000 0.714 58 K HN 0.152 nan 8.250 nan 0.000 0.438 59 E N -0.214 119.957 120.200 -0.048 0.000 2.051 59 E HA -0.153 4.197 4.350 0.000 0.000 0.192 59 E C 2.138 178.719 176.600 -0.032 0.000 0.991 59 E CA 1.154 57.532 56.400 -0.035 0.000 0.799 59 E CB -0.176 29.506 29.700 -0.030 0.000 0.748 59 E HN 0.448 nan 8.360 nan 0.000 0.449 60 G N 1.488 110.266 108.800 -0.038 0.000 2.402 60 G HA2 -0.330 3.630 3.960 0.000 0.000 0.216 60 G HA3 -0.330 3.630 3.960 0.000 0.000 0.216 60 G C 1.503 176.380 174.900 -0.039 0.000 1.162 60 G CA 0.954 46.042 45.100 -0.020 0.000 0.777 60 G HN 0.337 nan 8.290 nan 0.000 0.539 61 Q N -0.043 119.708 119.800 -0.082 0.000 2.170 61 Q HA -0.070 4.271 4.340 0.000 0.000 0.203 61 Q C 2.455 178.434 176.000 -0.035 0.000 0.976 61 Q CA 1.242 57.007 55.803 -0.062 0.000 0.858 61 Q CB -0.295 28.398 28.738 -0.076 0.000 0.907 61 Q HN 0.387 nan 8.270 nan 0.000 0.433 62 R N 0.305 120.786 120.500 -0.032 0.000 2.119 62 R HA 0.136 4.476 4.340 0.000 0.000 0.222 62 R C 2.322 178.616 176.300 -0.010 0.000 1.088 62 R CA 1.073 57.161 56.100 -0.019 0.000 0.984 62 R CB -0.073 30.215 30.300 -0.019 0.000 0.884 62 R HN 0.314 nan 8.270 nan 0.000 0.447 63 I N 0.592 121.158 120.570 -0.008 0.000 2.142 63 I HA -0.325 3.845 4.170 0.000 0.000 0.240 63 I C 1.916 178.036 176.117 0.005 0.000 1.078 63 I CA 1.436 62.739 61.300 0.004 0.000 1.343 63 I CB -0.309 37.698 38.000 0.012 0.000 1.046 63 I HN 0.156 nan 8.210 nan 0.000 0.405 64 L N 0.649 121.874 121.223 0.004 0.000 2.081 64 L HA -0.240 4.101 4.340 0.000 0.000 0.212 64 L C 2.742 179.612 176.870 -0.001 0.000 1.080 64 L CA 1.336 56.178 54.840 0.004 0.000 0.754 64 L CB -0.824 41.237 42.059 0.004 0.000 0.893 64 L HN 0.278 nan 8.230 nan 0.000 0.433 65 A N -0.771 122.046 122.820 -0.005 0.000 2.067 65 A HA -0.131 4.189 4.320 0.000 0.000 0.219 65 A C 2.262 179.845 177.584 -0.002 0.000 1.158 65 A CA 1.232 53.266 52.037 -0.005 0.000 0.661 65 A CB -0.169 18.826 19.000 -0.008 0.000 0.801 65 A HN 0.205 nan 8.150 nan 0.000 0.452 66 K N -0.697 119.704 120.400 0.001 0.000 2.356 66 K HA 0.260 4.580 4.320 0.000 0.000 0.195 66 K C -0.028 176.575 176.600 0.005 0.000 1.037 66 K CA 0.143 56.433 56.287 0.005 0.000 1.014 66 K CB 0.129 32.635 32.500 0.010 0.000 0.815 66 K HN 0.478 nan 8.250 nan 0.000 0.507 67 I N 2.803 123.374 120.570 0.002 0.000 2.352 67 I HA 0.020 4.190 4.170 0.000 0.000 0.290 67 I C -0.082 176.029 176.117 -0.010 0.000 1.036 67 I CA -0.432 60.866 61.300 -0.003 0.000 1.336 67 I CB 0.744 38.742 38.000 -0.002 0.000 1.407 67 I HN -0.261 nan 8.210 nan 0.000 0.497 68 K N 8.848 129.238 120.400 -0.016 0.000 2.237 68 K HA 0.223 4.544 4.320 0.000 0.000 0.270 68 K C -1.458 175.126 176.600 -0.026 0.000 1.015 68 K CA -1.299 54.976 56.287 -0.020 0.000 0.949 68 K CB 0.186 32.673 32.500 -0.021 0.000 0.976 68 K HN 0.281 nan 8.250 nan 0.000 0.472 69 P HA -0.158 nan 4.420 nan 0.000 0.222 69 P C 0.256 177.536 177.300 -0.034 0.000 1.147 69 P CA 1.305 64.390 63.100 -0.024 0.000 0.790 69 P CB 0.406 32.096 31.700 -0.018 0.000 0.780 70 Q N -0.311 119.463 119.800 -0.042 0.000 2.331 70 Q HA 0.059 4.399 4.340 0.000 0.000 0.203 70 Q C 0.811 176.760 176.000 -0.085 0.000 0.944 70 Q CA 0.350 56.119 55.803 -0.057 0.000 0.892 70 Q CB -0.415 28.290 28.738 -0.055 0.000 0.983 70 Q HN 0.144 nan 8.270 nan 0.000 0.482 71 S N 1.600 117.246 115.700 -0.090 0.000 2.552 71 S HA 0.061 4.532 4.470 0.000 0.000 0.289 71 S C 0.164 174.686 174.600 -0.130 0.000 1.304 71 S CA -0.117 58.007 58.200 -0.128 0.000 1.063 71 S CB 0.422 63.561 63.200 -0.103 0.000 0.848 71 S HN 0.395 nan 8.310 nan 0.000 0.499 72 T N 0.406 114.829 114.554 -0.218 0.000 2.779 72 T HA 0.385 4.735 4.350 0.000 0.000 0.296 72 T C -0.134 174.506 174.700 -0.100 0.000 0.938 72 T CA -0.792 61.220 62.100 -0.147 0.000 1.119 72 T CB 0.106 68.870 68.868 -0.173 0.000 0.891 72 T HN 0.244 nan 8.240 nan 0.000 0.526 73 V N 5.414 125.303 119.914 -0.042 0.000 2.370 73 V HA 0.363 4.484 4.120 0.000 0.000 0.279 73 V C 0.048 176.140 176.094 -0.002 0.000 1.029 73 V CA -0.982 61.298 62.300 -0.032 0.000 0.870 73 V CB 0.986 32.804 31.823 -0.008 0.000 0.984 73 V HN 0.816 nan 8.190 nan 0.000 0.451 74 I N 3.932 124.456 120.570 -0.077 0.000 2.328 74 I HA 0.302 4.473 4.170 0.000 0.000 0.287 74 I C 0.385 176.549 176.117 0.080 0.000 1.012 74 I CA 0.085 61.367 61.300 -0.030 0.000 1.195 74 I CB 1.387 39.174 38.000 -0.354 0.000 1.350 74 I HN 0.472 nan 8.210 nan 0.000 0.464 75 T N 7.277 121.913 114.554 0.137 0.000 2.743 75 T HA 0.397 4.748 4.350 0.000 0.000 0.292 75 T C -0.074 174.734 174.700 0.180 0.000 0.972 75 T CA -0.417 61.764 62.100 0.136 0.000 0.967 75 T CB 0.481 69.398 68.868 0.081 0.000 0.926 75 T HN 0.148 nan 8.240 nan 0.000 0.459 76 L N 6.030 127.372 121.223 0.199 0.000 2.407 76 L HA 0.338 4.679 4.340 0.000 0.000 0.282 76 L C 0.508 177.449 176.870 0.119 0.000 1.110 76 L CA 0.270 55.235 54.840 0.209 0.000 0.863 76 L CB -0.138 42.024 42.059 0.172 0.000 1.207 76 L HN 0.675 nan 8.230 nan 0.000 0.454 77 E N 2.808 123.072 120.200 0.106 0.000 2.304 77 E HA 0.290 4.640 4.350 0.000 0.000 0.277 77 E C 0.415 177.031 176.600 0.026 0.000 0.898 77 E CA -0.705 55.721 56.400 0.045 0.000 0.764 77 E CB 0.940 30.656 29.700 0.026 0.000 1.216 77 E HN 0.323 nan 8.360 nan 0.000 0.419 78 I N 1.755 122.319 120.570 -0.010 0.000 2.248 78 I HA -0.348 3.822 4.170 0.000 0.000 0.248 78 I C 1.901 178.000 176.117 -0.029 0.000 1.107 78 I CA 1.726 63.004 61.300 -0.038 0.000 1.373 78 I CB -0.076 37.884 38.000 -0.067 0.000 1.055 78 I HN 0.664 nan 8.210 nan 0.000 0.418 79 Q N 0.268 120.052 119.800 -0.027 0.000 2.451 79 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 79 Q C 1.286 177.261 176.000 -0.041 0.000 0.947 79 Q CA 0.310 56.092 55.803 -0.034 0.000 0.937 79 Q CB 0.004 28.722 28.738 -0.034 0.000 1.025 79 Q HN 0.552 nan 8.270 nan 0.000 0.511 80 G N 1.140 109.918 108.800 -0.037 0.000 2.590 80 G HA2 -0.021 3.939 3.960 0.000 0.000 0.276 80 G HA3 -0.021 3.939 3.960 0.000 0.000 0.276 80 G C -0.570 174.284 174.900 -0.076 0.000 1.337 80 G CA -0.609 44.453 45.100 -0.064 0.000 1.030 80 G HN 0.068 nan 8.290 nan 0.000 0.534 81 K N -0.225 120.097 120.400 -0.130 0.000 2.339 81 K HA 0.233 4.554 4.320 0.000 0.000 0.286 81 K C 0.417 177.006 176.600 -0.019 0.000 1.050 81 K CA 0.142 56.368 56.287 -0.102 0.000 0.956 81 K CB 0.282 32.653 32.500 -0.215 0.000 0.990 81 K HN 0.246 nan 8.250 nan 0.000 0.475 82 M N 6.416 126.003 119.600 -0.022 0.000 2.201 82 M HA 0.171 4.652 4.480 0.000 0.000 0.345 82 M C -0.715 175.572 176.300 -0.021 0.000 1.352 82 M CA -0.171 55.114 55.300 -0.026 0.000 1.218 82 M CB 0.195 32.779 32.600 -0.025 0.000 1.512 82 M HN 0.375 nan 8.290 nan 0.000 0.447 83 L N 1.575 122.776 121.223 -0.036 0.000 2.375 83 L HA 0.492 4.832 4.340 0.000 0.000 0.268 83 L C 0.876 177.696 176.870 -0.083 0.000 1.058 83 L CA -0.610 54.207 54.840 -0.038 0.000 0.803 83 L CB 1.693 43.735 42.059 -0.028 0.000 1.212 83 L HN 0.655 nan 8.230 nan 0.000 0.451 84 S N -0.180 115.482 115.700 -0.062 0.000 2.661 84 S HA 0.183 4.654 4.470 0.000 0.000 0.265 84 S C 0.994 175.544 174.600 -0.084 0.000 1.225 84 S CA -0.488 57.674 58.200 -0.063 0.000 0.986 84 S CB 1.373 64.548 63.200 -0.042 0.000 1.008 84 S HN 0.551 nan 8.310 nan 0.000 0.565 85 S N 0.790 116.448 115.700 -0.069 0.000 2.383 85 S HA -0.079 4.391 4.470 0.000 0.000 0.227 85 S C 1.779 176.338 174.600 -0.069 0.000 1.026 85 S CA 1.542 59.700 58.200 -0.069 0.000 0.981 85 S CB -0.674 62.504 63.200 -0.036 0.000 0.818 85 S HN 0.781 nan 8.310 nan 0.000 0.472 86 E N 1.141 121.307 120.200 -0.057 0.000 2.051 86 E HA -0.030 4.320 4.350 0.000 0.000 0.192 86 E C 2.306 178.865 176.600 -0.069 0.000 0.991 86 E CA 1.103 57.468 56.400 -0.058 0.000 0.799 86 E CB -0.898 28.776 29.700 -0.043 0.000 0.748 86 E HN 0.481 nan 8.360 nan 0.000 0.449 87 G N 1.038 109.801 108.800 -0.062 0.000 2.469 87 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 87 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 87 G C 1.536 176.383 174.900 -0.089 0.000 1.150 87 G CA 0.984 46.047 45.100 -0.061 0.000 0.763 87 G HN 0.231 nan 8.290 nan 0.000 0.561 88 L N 1.134 122.294 121.223 -0.105 0.000 2.141 88 L HA 0.240 4.580 4.340 0.000 0.000 0.209 88 L C 2.963 179.741 176.870 -0.152 0.000 1.094 88 L CA 1.972 56.735 54.840 -0.127 0.000 0.763 88 L CB -0.505 41.481 42.059 -0.121 0.000 0.908 88 L HN 0.219 nan 8.230 nan 0.000 0.437 89 A N -1.204 121.529 122.820 -0.144 0.000 1.929 89 A HA -0.218 4.102 4.320 0.000 0.000 0.216 89 A C 2.307 179.784 177.584 -0.178 0.000 1.176 89 A CA 1.524 53.453 52.037 -0.179 0.000 0.628 89 A CB -0.589 18.320 19.000 -0.152 0.000 0.816 89 A HN 0.620 nan 8.150 nan 0.000 0.444 90 Q N -0.658 119.061 119.800 -0.135 0.000 2.050 90 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 90 Q C 1.911 177.832 176.000 -0.130 0.000 0.980 90 Q CA 1.510 57.245 55.803 -0.113 0.000 0.840 90 Q CB -0.128 28.562 28.738 -0.080 0.000 0.898 90 Q HN 0.591 nan 8.270 nan 0.000 0.424 91 E N 0.580 120.685 120.200 -0.159 0.000 2.038 91 E HA -0.187 4.163 4.350 0.000 0.000 0.195 91 E C 2.149 178.617 176.600 -0.219 0.000 1.000 91 E CA 1.110 57.386 56.400 -0.205 0.000 0.803 91 E CB -0.339 29.160 29.700 -0.336 0.000 0.750 91 E HN 0.422 nan 8.360 nan 0.000 0.448 92 L N 0.828 121.885 121.223 -0.278 0.000 2.201 92 L HA -0.166 4.174 4.340 0.000 0.000 0.212 92 L C 2.289 178.966 176.870 -0.322 0.000 1.105 92 L CA 0.938 55.535 54.840 -0.405 0.000 0.775 92 L CB -0.432 41.322 42.059 -0.510 0.000 0.913 92 L HN 0.131 nan 8.230 nan 0.000 0.440 93 N N -0.123 118.436 118.700 -0.235 0.000 2.109 93 N HA -0.224 4.516 4.740 0.000 0.000 0.188 93 N C 1.919 177.375 175.510 -0.090 0.000 1.034 93 N CA 1.185 54.134 53.050 -0.168 0.000 0.846 93 N CB -0.037 38.364 38.487 -0.143 0.000 1.010 93 N HN 0.206 nan 8.380 nan 0.000 0.425 94 Q N 0.627 120.381 119.800 -0.077 0.000 1.985 94 Q HA -0.267 4.073 4.340 0.000 0.000 0.207 94 Q C 2.236 178.235 176.000 -0.002 0.000 0.996 94 Q CA 1.732 57.513 55.803 -0.037 0.000 0.851 94 Q CB -0.273 28.441 28.738 -0.039 0.000 0.921 94 Q HN 0.355 nan 8.270 nan 0.000 0.418 95 R N -0.391 120.114 120.500 0.008 0.000 2.113 95 R HA -0.195 4.146 4.340 0.000 0.000 0.244 95 R C 2.436 178.847 176.300 0.185 0.000 1.142 95 R CA 2.289 58.455 56.100 0.110 0.000 0.953 95 R CB -0.210 30.199 30.300 0.181 0.000 0.860 95 R HN 0.370 nan 8.270 nan 0.000 0.438 96 M N -0.950 118.750 119.600 0.167 0.000 2.229 96 M HA -0.125 4.356 4.480 0.000 0.000 0.264 96 M C 2.068 178.429 176.300 0.101 0.000 1.063 96 M CA 1.670 57.093 55.300 0.206 0.000 1.114 96 M CB 0.075 32.726 32.600 0.086 0.000 1.387 96 M HN 0.174 nan 8.290 nan 0.000 0.420 97 T N 0.227 114.810 114.554 0.049 0.000 2.746 97 T HA -0.172 4.178 4.350 0.000 0.000 0.267 97 T C 1.266 175.986 174.700 0.033 0.000 1.039 97 T CA 1.141 63.258 62.100 0.029 0.000 1.142 97 T CB -0.222 68.650 68.868 0.008 0.000 0.866 97 T HN 0.491 nan 8.240 nan 0.000 0.444 98 Q N 0.359 120.182 119.800 0.037 0.000 2.247 98 Q HA 0.369 4.709 4.340 0.000 0.000 0.234 98 Q C 1.514 177.528 176.000 0.023 0.000 0.899 98 Q CA 0.208 56.027 55.803 0.027 0.000 0.951 98 Q CB 0.106 28.858 28.738 0.023 0.000 1.057 98 Q HN 0.609 nan 8.270 nan 0.000 0.444 99 G N 0.206 109.023 108.800 0.028 0.000 2.358 99 G HA2 -0.299 3.661 3.960 0.000 0.000 0.224 99 G HA3 -0.299 3.661 3.960 0.000 0.000 0.224 99 G C 0.082 174.976 174.900 -0.009 0.000 1.073 99 G CA -0.474 44.632 45.100 0.010 0.000 0.635 99 G HN 0.400 nan 8.290 nan 0.000 0.509 100 Q N 0.768 120.555 119.800 -0.021 0.000 2.300 100 Q HA 0.580 4.920 4.340 0.000 0.000 0.280 100 Q C 0.987 176.906 176.000 -0.135 0.000 1.033 100 Q CA 0.893 56.586 55.803 -0.184 0.000 0.903 100 Q CB 1.592 30.131 28.738 -0.331 0.000 1.195 100 Q HN 0.334 nan 8.270 nan 0.000 0.386 101 S N 1.315 116.889 115.700 -0.210 0.000 2.649 101 S HA 0.047 4.517 4.470 0.000 0.000 0.246 101 S C -0.853 173.731 174.600 -0.027 0.000 1.057 101 S CA -0.168 58.041 58.200 0.014 0.000 1.051 101 S CB 0.608 63.827 63.200 0.032 0.000 1.018 101 S HN 0.739 nan 8.310 nan 0.000 0.569 102 D N 0.948 121.143 120.400 -0.341 0.000 2.469 102 D HA 0.307 4.947 4.640 0.000 0.000 0.251 102 D C -1.056 174.987 176.300 -0.427 0.000 1.173 102 D CA -0.370 53.521 54.000 -0.182 0.000 0.882 102 D CB 0.106 40.853 40.800 -0.088 0.000 1.129 102 D HN 0.130 nan 8.370 nan 0.000 0.549 103 F N 0.766 120.720 119.950 0.006 0.000 2.421 103 F HA 0.406 4.934 4.527 0.000 0.000 0.337 103 F C 0.440 176.169 175.800 -0.119 0.000 1.105 103 F CA -1.053 56.884 58.000 -0.105 0.000 1.049 103 F CB 2.141 41.063 39.000 -0.131 0.000 1.139 103 F HN 0.059 nan 8.300 nan 0.000 0.479 104 V N 4.345 124.210 119.914 -0.082 0.000 2.334 104 V HA 0.271 4.392 4.120 0.000 0.000 0.281 104 V C -0.555 175.462 176.094 -0.129 0.000 1.016 104 V CA -0.831 61.449 62.300 -0.034 0.000 0.832 104 V CB 0.551 32.362 31.823 -0.020 0.000 0.999 104 V HN 0.465 nan 8.190 nan 0.000 0.439 105 F N 3.957 123.988 119.950 0.135 0.000 2.424 105 F HA 0.464 4.991 4.527 0.000 0.000 0.356 105 F C 0.289 176.142 175.800 0.088 0.000 1.110 105 F CA -0.152 57.924 58.000 0.125 0.000 1.161 105 F CB 1.580 40.656 39.000 0.127 0.000 1.115 105 F HN 0.297 nan 8.300 nan 0.000 0.507 106 V N 6.429 126.467 119.914 0.207 0.000 2.435 106 V HA 0.562 4.683 4.120 0.000 0.000 0.290 106 V C -0.407 175.761 176.094 0.123 0.000 1.030 106 V CA -0.700 61.682 62.300 0.137 0.000 0.881 106 V CB 1.431 33.305 31.823 0.083 0.000 0.983 106 V HN 0.555 nan 8.190 nan 0.000 0.445 107 I N 6.972 127.591 120.570 0.083 0.000 2.382 107 I HA 0.527 4.698 4.170 0.000 0.000 0.286 107 I C 0.928 177.054 176.117 0.015 0.000 1.002 107 I CA -0.393 60.937 61.300 0.050 0.000 1.135 107 I CB 1.463 39.483 38.000 0.034 0.000 1.288 107 I HN 0.691 nan 8.210 nan 0.000 0.448 108 G N 3.791 112.596 108.800 0.010 0.000 2.621 108 G HA2 0.520 4.481 3.960 0.000 0.000 0.271 108 G HA3 0.520 4.481 3.960 0.000 0.000 0.271 108 G C 0.314 175.146 174.900 -0.113 0.000 1.236 108 G CA -0.261 44.822 45.100 -0.029 0.000 0.958 108 G HN 0.708 nan 8.290 nan 0.000 0.512 109 G N -1.348 107.352 108.800 -0.167 0.000 2.535 109 G HA2 0.356 4.317 3.960 0.000 0.000 0.282 109 G HA3 0.356 4.317 3.960 0.000 0.000 0.282 109 G C 1.366 176.180 174.900 -0.143 0.000 1.350 109 G CA 0.602 45.492 45.100 -0.350 0.000 1.039 109 G HN 0.574 nan 8.290 nan 0.000 0.509 110 S N 0.338 116.009 115.700 -0.049 0.000 2.380 110 S HA -0.176 4.294 4.470 0.000 0.000 0.229 110 S C 1.809 176.452 174.600 0.072 0.000 1.043 110 S CA 1.362 59.647 58.200 0.142 0.000 1.038 110 S CB -0.220 63.059 63.200 0.131 0.000 0.872 110 S HN 0.590 nan 8.310 nan 0.000 0.456 111 N N 1.482 120.200 118.700 0.030 0.000 2.434 111 N HA 0.220 4.960 4.740 0.000 0.000 0.196 111 N C 0.985 176.509 175.510 0.024 0.000 1.183 111 N CA 0.690 53.756 53.050 0.028 0.000 0.849 111 N CB 0.157 38.658 38.487 0.024 0.000 0.992 111 N HN 0.504 nan 8.380 nan 0.000 0.460 112 G N 0.712 109.524 108.800 0.020 0.000 2.693 112 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 112 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 112 G C -0.755 174.158 174.900 0.022 0.000 1.354 112 G CA -0.692 44.419 45.100 0.019 0.000 0.873 112 G HN 0.179 nan 8.290 nan 0.000 0.562 113 L N 0.669 121.908 121.223 0.027 0.000 2.325 113 L HA 0.457 4.797 4.340 0.000 0.000 0.278 113 L C 1.267 178.179 176.870 0.070 0.000 1.023 113 L CA -1.076 53.793 54.840 0.047 0.000 0.811 113 L CB 1.677 43.761 42.059 0.041 0.000 1.249 113 L HN 0.801 nan 8.230 nan 0.000 0.431 114 H N 3.147 122.214 119.070 -0.005 0.000 2.801 114 H HA -0.002 4.555 4.556 0.000 0.000 0.377 114 H C 0.583 175.909 175.328 -0.003 0.000 1.304 114 H CA 0.388 56.433 56.048 -0.004 0.000 1.451 114 H CB 1.205 30.964 29.762 -0.005 0.000 1.474 114 H HN 0.698 nan 8.280 nan 0.000 0.620 115 K N 1.230 121.262 120.400 -0.614 0.000 2.211 115 K HA -0.119 4.201 4.320 0.000 0.000 0.203 115 K C 0.985 177.547 176.600 -0.063 0.000 1.050 115 K CA 1.483 57.582 56.287 -0.312 0.000 0.945 115 K CB 0.149 32.437 32.500 -0.354 0.000 0.732 115 K HN 0.412 nan 8.250 nan 0.000 0.451 116 D N 1.502 122.010 120.400 0.181 0.000 2.117 116 D HA -0.117 4.524 4.640 0.000 0.000 0.197 116 D C 2.074 178.443 176.300 0.115 0.000 0.987 116 D CA 1.197 55.327 54.000 0.216 0.000 0.829 116 D CB -0.088 40.900 40.800 0.313 0.000 0.961 116 D HN 0.092 nan 8.370 nan 0.000 0.460 117 V N 1.043 121.031 119.914 0.124 0.000 2.323 117 V HA -0.178 3.942 4.120 0.000 0.000 0.244 117 V C 2.635 178.753 176.094 0.040 0.000 1.041 117 V CA 0.982 63.322 62.300 0.066 0.000 1.025 117 V CB -0.612 31.252 31.823 0.068 0.000 0.656 117 V HN 0.195 nan 8.190 nan 0.000 0.451 118 L N -0.293 120.944 121.223 0.023 0.000 2.079 118 L HA -0.268 4.073 4.340 0.000 0.000 0.210 118 L C 2.670 179.540 176.870 -0.000 0.000 1.081 118 L CA 1.741 56.582 54.840 0.002 0.000 0.752 118 L CB -0.893 41.153 42.059 -0.022 0.000 0.896 118 L HN 0.388 nan 8.230 nan 0.000 0.433 119 Q N -0.022 119.780 119.800 0.003 0.000 2.079 119 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 119 Q C 2.320 178.325 176.000 0.008 0.000 0.974 119 Q CA 1.365 57.170 55.803 0.002 0.000 0.840 119 Q CB -0.148 28.594 28.738 0.007 0.000 0.898 119 Q HN 0.260 nan 8.270 nan 0.000 0.430 120 R N 1.131 121.641 120.500 0.017 0.000 2.237 120 R HA 0.003 4.343 4.340 0.000 0.000 0.219 120 R C 0.581 176.889 176.300 0.013 0.000 1.080 120 R CA 0.405 56.514 56.100 0.014 0.000 0.995 120 R CB -0.321 29.989 30.300 0.018 0.000 0.875 120 R HN -0.024 nan 8.270 nan 0.000 0.462 121 S N -0.436 115.274 115.700 0.016 0.000 2.560 121 S HA 0.031 4.501 4.470 0.000 0.000 0.284 121 S C 0.442 175.059 174.600 0.029 0.000 1.327 121 S CA -0.238 57.977 58.200 0.024 0.000 1.055 121 S CB 0.464 63.681 63.200 0.028 0.000 0.868 121 S HN 0.575 nan 8.310 nan 0.000 0.506 122 N N 2.027 120.757 118.700 0.050 0.000 2.424 122 N HA 0.165 4.905 4.740 0.000 0.000 0.178 122 N C -0.980 174.629 175.510 0.165 0.000 1.060 122 N CA 0.245 53.341 53.050 0.077 0.000 0.901 122 N CB 0.238 38.759 38.487 0.057 0.000 0.979 122 N HN 0.662 nan 8.380 nan 0.000 0.451 123 Y N -0.042 120.257 120.300 -0.001 0.000 2.314 123 Y HA 0.402 4.952 4.550 0.001 0.000 0.317 123 Y C -1.747 174.165 175.900 0.021 0.000 1.234 123 Y CA -1.280 56.825 58.100 0.009 0.000 1.111 123 Y CB 0.928 39.395 38.460 0.012 0.000 1.283 123 Y HN -0.160 nan 8.280 nan 0.000 0.418 124 A N 7.210 129.867 122.820 -0.272 0.000 2.316 124 A HA 0.512 4.833 4.320 0.000 0.000 0.311 124 A C -1.301 176.212 177.584 -0.118 0.000 1.339 124 A CA -0.465 51.494 52.037 -0.129 0.000 0.960 124 A CB -0.027 18.884 19.000 -0.147 0.000 1.152 124 A HN 0.736 nan 8.150 nan 0.000 0.547 125 L N 3.223 124.534 121.223 0.147 0.000 2.272 125 L HA 0.474 4.815 4.340 0.000 0.000 0.289 125 L C 0.228 177.198 176.870 0.166 0.000 1.032 125 L CA -0.216 54.761 54.840 0.229 0.000 0.810 125 L CB 1.522 43.809 42.059 0.379 0.000 1.205 125 L HN 0.657 nan 8.230 nan 0.000 0.422 126 S N 3.177 118.923 115.700 0.077 0.000 2.489 126 S HA 0.373 4.844 4.470 0.000 0.000 0.291 126 S C 0.481 175.124 174.600 0.070 0.000 1.151 126 S CA -0.459 57.795 58.200 0.091 0.000 1.082 126 S CB 0.876 64.088 63.200 0.020 0.000 1.019 126 S HN 0.547 nan 8.310 nan 0.000 0.492 127 F N 2.871 122.824 119.950 0.004 0.000 2.664 127 F HA 0.329 4.856 4.527 0.000 0.000 0.296 127 F C 1.445 177.246 175.800 0.001 0.000 1.125 127 F CA 0.299 58.321 58.000 0.036 0.000 1.444 127 F CB 0.618 39.680 39.000 0.102 0.000 1.114 127 F HN 0.578 nan 8.300 nan 0.000 0.576 128 S N -1.535 114.188 115.700 0.038 0.000 2.645 128 S HA 0.219 4.689 4.470 0.000 0.000 0.268 128 S C -0.009 174.517 174.600 -0.124 0.000 1.110 128 S CA -0.749 57.413 58.200 -0.063 0.000 0.823 128 S CB 1.017 64.053 63.200 -0.274 0.000 1.091 128 S HN 0.007 nan 8.310 nan 0.000 0.466 129 K N 0.499 120.845 120.400 -0.090 0.000 2.356 129 K HA 0.277 4.597 4.320 0.000 0.000 0.195 129 K C 0.461 176.994 176.600 -0.111 0.000 1.037 129 K CA 0.385 56.625 56.287 -0.078 0.000 1.014 129 K CB 0.031 32.510 32.500 -0.035 0.000 0.815 129 K HN 0.523 nan 8.250 nan 0.000 0.507 130 M N 0.482 119.986 119.600 -0.161 0.000 2.227 130 M HA 0.088 4.568 4.480 0.000 0.000 0.316 130 M C 0.055 176.147 176.300 -0.347 0.000 1.144 130 M CA 0.149 55.359 55.300 -0.150 0.000 1.121 130 M CB 1.279 33.885 32.600 0.010 0.000 1.440 130 M HN -0.198 nan 8.290 nan 0.000 0.473 131 T N 1.935 116.390 114.554 -0.163 0.000 2.767 131 T HA 0.538 4.888 4.350 0.000 0.000 0.288 131 T C -0.812 173.910 174.700 0.037 0.000 0.963 131 T CA -0.290 61.724 62.100 -0.144 0.000 1.019 131 T CB 0.109 68.962 68.868 -0.023 0.000 0.923 131 T HN 0.301 nan 8.240 nan 0.000 0.468 132 F N 4.156 124.098 119.950 -0.013 0.000 2.469 132 F HA 0.400 4.928 4.527 0.001 0.000 0.332 132 F C -1.646 174.116 175.800 -0.064 0.000 1.103 132 F CA -2.800 55.171 58.000 -0.048 0.000 0.979 132 F CB 1.542 40.489 39.000 -0.089 0.000 1.137 132 F HN 0.330 nan 8.300 nan 0.000 0.463 133 P HA -0.010 nan 4.420 nan 0.000 0.268 133 P C 0.079 177.300 177.300 -0.132 0.000 1.205 133 P CA 0.057 63.135 63.100 -0.036 0.000 0.771 133 P CB 0.552 32.210 31.700 -0.070 0.000 0.858 134 H N 1.404 120.463 119.070 -0.018 0.000 2.390 134 H HA -0.204 4.352 4.556 0.000 0.000 0.298 134 H C 1.561 176.808 175.328 -0.134 0.000 1.106 134 H CA 1.770 57.782 56.048 -0.059 0.000 1.297 134 H CB -0.741 29.002 29.762 -0.031 0.000 1.375 134 H HN 0.413 nan 8.280 nan 0.000 0.509 135 Q N -0.042 119.463 119.800 -0.490 0.000 2.030 135 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 135 Q C 2.546 178.096 176.000 -0.749 0.000 0.986 135 Q CA 1.786 57.340 55.803 -0.416 0.000 0.843 135 Q CB -0.181 28.363 28.738 -0.324 0.000 0.904 135 Q HN 0.605 nan 8.270 nan 0.000 0.420 136 M N -0.079 119.002 119.600 -0.865 0.000 2.213 136 M HA -0.176 4.304 4.480 0.000 0.000 0.263 136 M C 2.076 178.014 176.300 -0.603 0.000 1.062 136 M CA 1.134 55.783 55.300 -1.086 0.000 1.105 136 M CB 0.048 32.195 32.600 -0.754 0.000 1.385 136 M HN 0.242 nan 8.290 nan 0.000 0.417 137 M N 0.312 119.703 119.600 -0.348 0.000 2.213 137 M HA -0.180 4.301 4.480 0.000 0.000 0.263 137 M C 2.047 178.169 176.300 -0.296 0.000 1.062 137 M CA 1.740 56.898 55.300 -0.236 0.000 1.105 137 M CB -0.541 31.997 32.600 -0.103 0.000 1.385 137 M HN 0.242 nan 8.290 nan 0.000 0.417 138 R N -0.982 119.354 120.500 -0.273 0.000 2.073 138 R HA -0.081 4.259 4.340 0.000 0.000 0.229 138 R C 1.822 177.992 176.300 -0.216 0.000 1.120 138 R CA 1.670 57.649 56.100 -0.203 0.000 0.967 138 R CB -0.260 29.958 30.300 -0.137 0.000 0.862 138 R HN 0.340 nan 8.270 nan 0.000 0.436 139 V N 0.253 120.005 119.914 -0.270 0.000 2.295 139 V HA -0.206 3.914 4.120 0.000 0.000 0.246 139 V C 2.362 178.312 176.094 -0.241 0.000 1.049 139 V CA 1.499 63.693 62.300 -0.176 0.000 1.024 139 V CB -0.311 31.439 31.823 -0.123 0.000 0.648 139 V HN 0.164 nan 8.190 nan 0.000 0.447 140 V N -0.051 119.684 119.914 -0.298 0.000 2.392 140 V HA -0.244 3.876 4.120 0.000 0.000 0.249 140 V C 2.385 178.310 176.094 -0.281 0.000 1.059 140 V CA 2.152 64.287 62.300 -0.275 0.000 1.051 140 V CB -0.575 31.077 31.823 -0.284 0.000 0.658 140 V HN 0.534 nan 8.190 nan 0.000 0.455 141 L N 0.013 121.009 121.223 -0.378 0.000 2.027 141 L HA -0.099 4.242 4.340 0.000 0.000 0.206 141 L C 2.145 178.882 176.870 -0.221 0.000 1.074 141 L CA 1.869 56.496 54.840 -0.355 0.000 0.745 141 L CB -0.599 41.241 42.059 -0.365 0.000 0.898 141 L HN 0.274 nan 8.230 nan 0.000 0.433 142 I N -0.792 119.653 120.570 -0.208 0.000 2.493 142 I HA -0.217 3.953 4.170 0.000 0.000 0.254 142 I C 2.437 178.429 176.117 -0.208 0.000 1.160 142 I CA 1.155 62.363 61.300 -0.153 0.000 1.445 142 I CB -0.188 37.772 38.000 -0.067 0.000 1.086 142 I HN 0.475 nan 8.210 nan 0.000 0.433 143 E N 0.580 120.539 120.200 -0.401 0.000 2.072 143 E HA -0.302 4.048 4.350 0.000 0.000 0.191 143 E C 2.053 178.592 176.600 -0.103 0.000 0.985 143 E CA 1.382 57.454 56.400 -0.546 0.000 0.801 143 E CB -0.071 29.216 29.700 -0.688 0.000 0.750 143 E HN 0.491 nan 8.360 nan 0.000 0.452 144 Q N 0.191 119.972 119.800 -0.032 0.000 2.224 144 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 144 Q C 2.016 178.028 176.000 0.020 0.000 0.970 144 Q CA 1.030 56.873 55.803 0.068 0.000 0.865 144 Q CB 0.023 28.917 28.738 0.260 0.000 0.922 144 Q HN 0.150 nan 8.270 nan 0.000 0.445 145 V N -0.310 119.591 119.914 -0.021 0.000 2.346 145 V HA -0.207 3.914 4.120 0.000 0.000 0.244 145 V C 1.851 178.037 176.094 0.153 0.000 1.037 145 V CA 1.770 64.083 62.300 0.022 0.000 1.029 145 V CB -0.922 30.881 31.823 -0.033 0.000 0.663 145 V HN 0.469 nan 8.190 nan 0.000 0.454 146 Y N 1.552 121.810 120.300 -0.070 0.000 2.114 146 Y HA -0.358 4.193 4.550 0.000 0.000 0.282 146 Y C 2.875 178.661 175.900 -0.189 0.000 1.165 146 Y CA 2.441 60.443 58.100 -0.164 0.000 1.148 146 Y CB -0.122 38.247 38.460 -0.152 0.000 0.972 146 Y HN 0.083 nan 8.280 nan 0.000 0.504 147 R N 0.451 120.836 120.500 -0.190 0.000 2.091 147 R HA -0.188 4.152 4.340 0.000 0.000 0.238 147 R C 2.288 178.489 176.300 -0.165 0.000 1.136 147 R CA 1.437 57.428 56.100 -0.181 0.000 0.959 147 R CB -0.605 29.769 30.300 0.124 0.000 0.856 147 R HN 0.457 nan 8.270 nan 0.000 0.437 148 A N -0.423 122.346 122.820 -0.086 0.000 2.067 148 A HA -0.076 4.245 4.320 0.000 0.000 0.219 148 A C 1.802 179.274 177.584 -0.186 0.000 1.158 148 A CA 0.860 52.822 52.037 -0.124 0.000 0.661 148 A CB -0.477 18.448 19.000 -0.126 0.000 0.801 148 A HN 0.414 nan 8.150 nan 0.000 0.452 149 F N 0.122 119.892 119.950 -0.300 0.000 2.293 149 F HA -0.005 4.522 4.527 0.000 0.000 0.297 149 F C 2.322 177.885 175.800 -0.395 0.000 1.089 149 F CA 1.247 59.054 58.000 -0.320 0.000 1.377 149 F CB 0.127 38.900 39.000 -0.379 0.000 1.051 149 F HN 0.087 nan 8.300 nan 0.000 0.511 150 K N 0.249 120.405 120.400 -0.408 0.000 2.097 150 K HA -0.089 4.231 4.320 0.000 0.000 0.205 150 K C 2.003 178.518 176.600 -0.143 0.000 1.050 150 K CA 1.296 57.374 56.287 -0.348 0.000 0.938 150 K CB -0.308 31.840 32.500 -0.586 0.000 0.718 150 K HN 0.309 nan 8.250 nan 0.000 0.442 151 I N 1.155 121.646 120.570 -0.132 0.000 2.252 151 I HA -0.251 3.919 4.170 0.000 0.000 0.245 151 I C 2.479 178.548 176.117 -0.080 0.000 1.102 151 I CA 1.149 62.402 61.300 -0.078 0.000 1.385 151 I CB -0.224 37.730 38.000 -0.077 0.000 1.064 151 I HN 0.175 nan 8.210 nan 0.000 0.414 152 M N -0.147 119.380 119.600 -0.121 0.000 2.213 152 M HA -0.186 4.295 4.480 0.000 0.000 0.263 152 M C 1.916 178.191 176.300 -0.042 0.000 1.062 152 M CA 1.671 56.900 55.300 -0.118 0.000 1.105 152 M CB -0.401 32.066 32.600 -0.222 0.000 1.385 152 M HN 0.141 nan 8.290 nan 0.000 0.417 153 R N -0.051 120.453 120.500 0.006 0.000 2.334 153 R HA 0.129 4.469 4.340 0.000 0.000 0.220 153 R C 0.958 177.282 176.300 0.040 0.000 0.917 153 R CA 0.379 56.513 56.100 0.058 0.000 1.073 153 R CB 0.053 30.451 30.300 0.163 0.000 1.056 153 R HN 0.578 nan 8.270 nan 0.000 0.506 154 G N 1.828 110.636 108.800 0.013 0.000 2.203 154 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 154 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 154 G C -0.317 174.599 174.900 0.028 0.000 1.012 154 G CA 0.217 45.325 45.100 0.014 0.000 0.749 154 G HN 0.419 nan 8.290 nan 0.000 0.512 155 E N 0.388 120.609 120.200 0.033 0.000 2.229 155 E HA 0.539 4.890 4.350 0.000 0.000 0.283 155 E C 0.797 177.430 176.600 0.054 0.000 1.030 155 E CA -0.073 56.357 56.400 0.051 0.000 0.836 155 E CB 1.180 30.921 29.700 0.068 0.000 1.068 155 E HN 0.588 nan 8.360 nan 0.000 0.401 156 A N 3.862 126.725 122.820 0.071 0.000 2.546 156 A HA 0.172 4.493 4.320 0.000 0.000 0.243 156 A C -0.819 176.867 177.584 0.170 0.000 1.063 156 A CA 0.602 52.693 52.037 0.089 0.000 0.757 156 A CB -0.093 18.948 19.000 0.069 0.000 0.991 156 A HN 0.636 nan 8.150 nan 0.000 0.503 157 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 157 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 157 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 157 Y CB 0.000 38.410 38.460 -0.084 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758