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 3ne1_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIVGVGIDLV SIPDFAEQVD QPGTVFAETF TPGERRDASD KSSSAARHLA DATA SEQUENCE ARWAAKEAVI KAWSGSRFAQ RPVLPEDIHR DIEVVTDMWG RPRVRLTGAI DATA SEQUENCE AEYLADVTIH VSLTHEGDTA AAVAILEAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.882 174.900 -0.030 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 I N 2.679 123.233 120.570 -0.027 0.000 2.291 3 I HA 0.377 4.547 4.170 0.000 0.000 0.292 3 I C 1.791 177.879 176.117 -0.049 0.000 1.064 3 I CA -0.447 60.832 61.300 -0.035 0.000 1.269 3 I CB 0.640 38.626 38.000 -0.024 0.000 1.418 3 I HN 0.282 nan 8.210 nan 0.000 0.485 4 V N 5.111 124.965 119.914 -0.101 0.000 2.515 4 V HA 0.154 4.274 4.120 0.000 0.000 0.250 4 V C 1.307 177.374 176.094 -0.046 0.000 1.058 4 V CA 1.628 63.857 62.300 -0.119 0.000 1.064 4 V CB -0.816 30.841 31.823 -0.276 0.000 0.675 4 V HN 0.938 nan 8.190 nan 0.000 0.461 5 G N -1.608 107.173 108.800 -0.033 0.000 2.632 5 G HA2 0.559 4.519 3.960 0.000 0.000 0.292 5 G HA3 0.559 4.519 3.960 0.000 0.000 0.292 5 G C -1.925 172.976 174.900 0.002 0.000 1.465 5 G CA -0.283 44.814 45.100 -0.006 0.000 0.824 5 G HN -0.025 nan 8.290 nan 0.000 0.509 6 V N -0.623 119.295 119.914 0.005 0.000 3.049 6 V HA 0.974 5.094 4.120 0.000 0.000 0.309 6 V C 0.428 176.529 176.094 0.011 0.000 1.148 6 V CA -0.153 62.152 62.300 0.007 0.000 0.990 6 V CB 2.065 33.888 31.823 -0.000 0.000 1.039 6 V HN 1.501 nan 8.190 nan 0.000 0.430 7 G N 0.488 109.294 108.800 0.011 0.000 2.612 7 G HA2 0.742 4.702 3.960 0.000 0.000 0.298 7 G HA3 0.742 4.702 3.960 0.000 0.000 0.298 7 G C -1.945 172.958 174.900 0.005 0.000 1.336 7 G CA -0.696 44.409 45.100 0.008 0.000 0.953 7 G HN 0.818 nan 8.290 nan 0.000 0.482 8 I N 0.870 121.444 120.570 0.006 0.000 2.607 8 I HA 0.704 4.874 4.170 0.000 0.000 0.290 8 I C -1.874 174.251 176.117 0.014 0.000 1.129 8 I CA -0.796 60.510 61.300 0.010 0.000 1.042 8 I CB 1.625 39.632 38.000 0.012 0.000 1.242 8 I HN 0.856 nan 8.210 nan 0.000 0.421 9 D N 5.047 125.457 120.400 0.017 0.000 2.732 9 D HA 0.711 5.351 4.640 0.000 0.000 0.229 9 D C -1.587 174.743 176.300 0.050 0.000 1.152 9 D CA -0.240 53.778 54.000 0.029 0.000 0.854 9 D CB 2.144 42.946 40.800 0.004 0.000 1.590 9 D HN 0.501 nan 8.370 nan 0.000 0.468 10 L N 2.297 123.562 121.223 0.069 0.000 2.333 10 L HA 0.739 5.079 4.340 0.000 0.000 0.269 10 L C -0.955 175.985 176.870 0.118 0.000 1.010 10 L CA -0.894 53.995 54.840 0.081 0.000 0.818 10 L CB 2.179 44.279 42.059 0.068 0.000 1.306 10 L HN 0.348 nan 8.230 nan 0.000 0.430 11 V N 1.078 121.065 119.914 0.122 0.000 2.612 11 V HA 0.354 4.474 4.120 0.000 0.000 0.301 11 V C -0.408 175.762 176.094 0.126 0.000 1.059 11 V CA -0.771 61.627 62.300 0.165 0.000 0.886 11 V CB 2.044 33.984 31.823 0.195 0.000 1.007 11 V HN 0.738 nan 8.190 nan 0.000 0.426 12 S N 3.524 119.312 115.700 0.145 0.000 2.488 12 S HA 0.217 4.687 4.470 0.000 0.000 0.278 12 S C 1.222 175.903 174.600 0.136 0.000 1.259 12 S CA -0.346 57.926 58.200 0.119 0.000 1.061 12 S CB 0.831 64.100 63.200 0.114 0.000 0.910 12 S HN 0.492 nan 8.310 nan 0.000 0.491 13 I N 6.953 127.578 120.570 0.091 0.000 2.286 13 I HA 0.033 4.203 4.170 0.000 0.000 0.245 13 I C -0.837 175.354 176.117 0.123 0.000 1.104 13 I CA 0.746 62.097 61.300 0.086 0.000 1.397 13 I CB -1.862 36.157 38.000 0.032 0.000 1.072 13 I HN 0.678 nan 8.210 nan 0.000 0.417 14 P HA -0.122 nan 4.420 nan 0.000 0.216 14 P C 1.284 178.621 177.300 0.063 0.000 1.153 14 P CA 1.344 64.478 63.100 0.058 0.000 0.844 14 P CB -0.130 31.593 31.700 0.039 0.000 0.787 15 D N -1.452 119.002 120.400 0.091 0.000 2.178 15 D HA -0.120 4.520 4.640 0.000 0.000 0.202 15 D C 1.715 178.060 176.300 0.076 0.000 0.974 15 D CA 0.871 54.919 54.000 0.080 0.000 0.841 15 D CB -0.443 40.419 40.800 0.103 0.000 0.953 15 D HN 0.151 nan 8.370 nan 0.000 0.478 16 F N 1.914 121.839 119.950 -0.041 0.000 2.186 16 F HA -0.067 4.460 4.527 0.000 0.000 0.299 16 F C 2.225 177.880 175.800 -0.242 0.000 1.090 16 F CA 1.294 59.209 58.000 -0.142 0.000 1.307 16 F CB 0.006 38.941 39.000 -0.108 0.000 1.019 16 F HN -0.122 nan 8.300 nan 0.000 0.489 17 A N -0.013 122.764 122.820 -0.072 0.000 1.930 17 A HA -0.167 4.153 4.320 0.000 0.000 0.217 17 A C 2.024 179.462 177.584 -0.243 0.000 1.175 17 A CA 1.712 53.643 52.037 -0.176 0.000 0.627 17 A CB -0.840 18.139 19.000 -0.034 0.000 0.815 17 A HN 0.486 nan 8.150 nan 0.000 0.443 18 E N -0.277 119.831 120.200 -0.153 0.000 2.204 18 E HA -0.174 4.176 4.350 0.000 0.000 0.194 18 E C 1.877 178.378 176.600 -0.165 0.000 0.989 18 E CA 1.499 57.824 56.400 -0.125 0.000 0.824 18 E CB 0.004 29.671 29.700 -0.055 0.000 0.756 18 E HN 0.903 nan 8.360 nan 0.000 0.477 19 Q N -1.037 118.613 119.800 -0.250 0.000 2.164 19 Q HA 0.164 4.504 4.340 0.000 0.000 0.226 19 Q C 1.743 177.511 176.000 -0.387 0.000 0.813 19 Q CA 0.027 55.712 55.803 -0.197 0.000 0.978 19 Q CB 0.511 29.229 28.738 -0.033 0.000 1.149 19 Q HN 0.093 nan 8.270 nan 0.000 0.489 20 V N 1.414 120.780 119.914 -0.914 0.000 2.515 20 V HA -0.117 4.003 4.120 0.000 0.000 0.250 20 V C 0.079 175.858 176.094 -0.526 0.000 1.058 20 V CA 1.856 63.302 62.300 -1.423 0.000 1.064 20 V CB 0.137 30.877 31.823 -1.804 0.000 0.675 20 V HN 0.279 nan 8.190 nan 0.000 0.461 21 D N 1.144 121.347 120.400 -0.329 0.000 2.499 21 D HA 0.340 4.980 4.640 0.000 0.000 0.225 21 D C -0.430 175.821 176.300 -0.082 0.000 1.124 21 D CA 0.092 53.997 54.000 -0.159 0.000 0.938 21 D CB 0.042 40.752 40.800 -0.150 0.000 1.014 21 D HN 0.509 nan 8.370 nan 0.000 0.517 22 Q N 2.969 122.757 119.800 -0.021 0.000 2.567 22 Q HA 0.207 4.547 4.340 0.000 0.000 0.233 22 Q C -2.550 173.457 176.000 0.012 0.000 0.833 22 Q CA -1.532 54.268 55.803 -0.006 0.000 0.844 22 Q CB 2.216 30.953 28.738 -0.001 0.000 1.423 22 Q HN 0.195 nan 8.270 nan 0.000 0.442 23 P HA -0.063 nan 4.420 nan 0.000 0.247 23 P C 0.581 177.882 177.300 0.002 0.000 1.141 23 P CA 1.537 64.640 63.100 0.006 0.000 0.858 23 P CB 0.054 31.754 31.700 -0.000 0.000 0.804 24 G N 1.393 110.194 108.800 0.002 0.000 2.198 24 G HA2 -0.133 3.827 3.960 0.000 0.000 0.156 24 G HA3 -0.133 3.827 3.960 0.000 0.000 0.156 24 G C 0.254 175.137 174.900 -0.029 0.000 1.012 24 G CA 0.029 45.123 45.100 -0.010 0.000 0.692 24 G HN 0.622 nan 8.290 nan 0.000 0.492 25 T N -1.687 112.846 114.554 -0.034 0.000 2.937 25 T HA 0.625 4.975 4.350 0.000 0.000 0.283 25 T C 1.757 176.360 174.700 -0.162 0.000 1.012 25 T CA 0.206 62.241 62.100 -0.108 0.000 0.997 25 T CB 1.559 70.368 68.868 -0.098 0.000 1.136 25 T HN 1.138 nan 8.240 nan 0.000 0.551 26 V N -1.932 117.788 119.914 -0.323 0.000 3.078 26 V HA 0.017 4.137 4.120 0.000 0.000 0.265 26 V C 1.849 177.755 176.094 -0.313 0.000 1.122 26 V CA 1.039 63.144 62.300 -0.326 0.000 1.141 26 V CB -1.676 29.876 31.823 -0.451 0.000 0.735 26 V HN 0.703 nan 8.190 nan 0.000 0.498 27 F N 2.097 121.937 119.950 -0.184 0.000 2.084 27 F HA 0.187 4.714 4.527 0.000 0.000 0.296 27 F C 2.776 178.532 175.800 -0.073 0.000 1.111 27 F CA 1.143 59.029 58.000 -0.189 0.000 1.224 27 F CB -1.432 37.453 39.000 -0.190 0.000 0.991 27 F HN 0.219 nan 8.300 nan 0.000 0.471 28 A N -0.302 122.594 122.820 0.127 0.000 2.042 28 A HA -0.193 4.127 4.320 0.000 0.000 0.222 28 A C 1.897 179.514 177.584 0.055 0.000 1.167 28 A CA 1.775 53.863 52.037 0.084 0.000 0.649 28 A CB -0.569 18.458 19.000 0.045 0.000 0.809 28 A HN 0.313 nan 8.150 nan 0.000 0.457 29 E N -1.592 118.619 120.200 0.018 0.000 2.479 29 E HA 0.030 4.380 4.350 0.000 0.000 0.193 29 E C 1.204 177.812 176.600 0.013 0.000 1.049 29 E CA 1.013 57.422 56.400 0.014 0.000 0.870 29 E CB 0.277 29.978 29.700 0.002 0.000 0.944 29 E HN 0.615 nan 8.360 nan 0.000 0.492 30 T N -1.501 113.041 114.554 -0.021 0.000 3.151 30 T HA 0.139 4.489 4.350 0.000 0.000 0.257 30 T C -0.562 174.011 174.700 -0.213 0.000 0.872 30 T CA -0.227 61.793 62.100 -0.132 0.000 0.873 30 T CB 0.093 68.853 68.868 -0.181 0.000 1.272 30 T HN -0.112 nan 8.240 nan 0.000 0.543 31 F N 2.162 122.223 119.950 0.185 0.000 2.507 31 F HA 0.669 5.196 4.527 0.000 0.000 0.327 31 F C 0.791 176.637 175.800 0.076 0.000 1.068 31 F CA -1.131 56.947 58.000 0.130 0.000 0.965 31 F CB 1.138 40.210 39.000 0.120 0.000 1.192 31 F HN -0.209 nan 8.300 nan 0.000 0.476 32 T N 3.544 118.273 114.554 0.291 0.000 2.918 32 T HA 0.099 4.449 4.350 0.000 0.000 0.302 32 T C -1.657 173.106 174.700 0.105 0.000 1.045 32 T CA -0.669 61.520 62.100 0.148 0.000 1.114 32 T CB 1.115 70.050 68.868 0.113 0.000 0.965 32 T HN 0.328 nan 8.240 nan 0.000 0.540 33 P HA -0.059 nan 4.420 nan 0.000 0.217 33 P C 1.465 178.770 177.300 0.008 0.000 1.148 33 P CA 0.769 63.889 63.100 0.033 0.000 0.828 33 P CB 0.089 31.804 31.700 0.025 0.000 0.783 34 G N -0.651 108.154 108.800 0.009 0.000 2.411 34 G HA2 -0.152 3.808 3.960 0.000 0.000 0.213 34 G HA3 -0.152 3.808 3.960 0.000 0.000 0.213 34 G C 1.434 176.317 174.900 -0.029 0.000 1.166 34 G CA 0.266 45.360 45.100 -0.011 0.000 0.802 34 G HN 0.221 nan 8.290 nan 0.000 0.533 35 E N 0.503 120.692 120.200 -0.019 0.000 2.070 35 E HA -0.159 4.191 4.350 0.000 0.000 0.197 35 E C 2.743 179.262 176.600 -0.135 0.000 1.004 35 E CA 0.977 57.332 56.400 -0.076 0.000 0.805 35 E CB -0.059 29.601 29.700 -0.067 0.000 0.744 35 E HN 0.326 nan 8.360 nan 0.000 0.451 36 R N 0.324 120.772 120.500 -0.087 0.000 2.120 36 R HA -0.106 4.234 4.340 0.000 0.000 0.234 36 R C 2.345 178.557 176.300 -0.147 0.000 1.123 36 R CA 1.100 57.114 56.100 -0.142 0.000 0.975 36 R CB -0.313 29.946 30.300 -0.069 0.000 0.866 36 R HN -0.005 nan 8.270 nan 0.000 0.446 37 R N 1.878 122.321 120.500 -0.094 0.000 2.062 37 R HA -0.076 4.264 4.340 0.000 0.000 0.229 37 R C 1.101 177.346 176.300 -0.090 0.000 1.128 37 R CA 1.881 57.930 56.100 -0.085 0.000 0.960 37 R CB -0.379 29.889 30.300 -0.055 0.000 0.855 37 R HN 0.170 nan 8.270 nan 0.000 0.432 38 D N -0.217 120.130 120.400 -0.088 0.000 2.219 38 D HA -0.019 4.621 4.640 0.000 0.000 0.205 38 D C 1.488 177.726 176.300 -0.104 0.000 0.970 38 D CA 1.322 55.270 54.000 -0.086 0.000 0.851 38 D CB -0.011 40.741 40.800 -0.080 0.000 0.943 38 D HN 0.399 nan 8.370 nan 0.000 0.488 39 A N 0.264 123.007 122.820 -0.130 0.000 2.066 39 A HA -0.072 4.248 4.320 0.000 0.000 0.218 39 A C 2.125 179.623 177.584 -0.144 0.000 1.157 39 A CA 0.741 52.700 52.037 -0.130 0.000 0.670 39 A CB -0.367 18.543 19.000 -0.151 0.000 0.804 39 A HN 0.075 nan 8.150 nan 0.000 0.453 40 S N 0.223 115.824 115.700 -0.164 0.000 2.441 40 S HA -0.154 4.316 4.470 0.000 0.000 0.242 40 S C 0.786 175.322 174.600 -0.106 0.000 1.018 40 S CA 1.296 59.403 58.200 -0.154 0.000 0.988 40 S CB -0.340 62.787 63.200 -0.123 0.000 0.778 40 S HN 0.724 nan 8.310 nan 0.000 0.498 41 D N 1.051 121.398 120.400 -0.089 0.000 2.347 41 D HA 0.207 4.847 4.640 0.000 0.000 0.235 41 D C 0.754 177.019 176.300 -0.057 0.000 1.149 41 D CA -0.534 53.426 54.000 -0.066 0.000 0.850 41 D CB 0.993 41.756 40.800 -0.062 0.000 1.061 41 D HN 0.205 nan 8.370 nan 0.000 0.487 42 K N 0.953 121.328 120.400 -0.042 0.000 2.365 42 K HA -0.077 4.243 4.320 0.000 0.000 0.199 42 K C 1.302 177.885 176.600 -0.029 0.000 1.045 42 K CA 1.042 57.315 56.287 -0.024 0.000 0.962 42 K CB -0.048 32.446 32.500 -0.010 0.000 0.759 42 K HN 0.212 nan 8.250 nan 0.000 0.469 43 S N -0.064 115.615 115.700 -0.036 0.000 2.524 43 S HA 0.026 4.496 4.470 0.000 0.000 0.216 43 S C 0.703 175.270 174.600 -0.055 0.000 0.987 43 S CA -0.312 57.867 58.200 -0.035 0.000 0.909 43 S CB -0.309 62.874 63.200 -0.028 0.000 0.781 43 S HN 0.323 nan 8.310 nan 0.000 0.521 44 S N 1.970 117.625 115.700 -0.076 0.000 2.562 44 S HA 0.407 4.877 4.470 0.000 0.000 0.275 44 S C 1.168 175.665 174.600 -0.171 0.000 1.281 44 S CA -0.109 58.028 58.200 -0.106 0.000 1.045 44 S CB 1.460 64.598 63.200 -0.104 0.000 0.962 44 S HN 0.437 nan 8.310 nan 0.000 0.503 45 S N 2.502 118.067 115.700 -0.224 0.000 2.440 45 S HA -0.173 4.297 4.470 0.000 0.000 0.240 45 S C 1.913 176.193 174.600 -0.533 0.000 1.014 45 S CA 0.882 58.823 58.200 -0.431 0.000 0.980 45 S CB -1.092 61.849 63.200 -0.431 0.000 0.775 45 S HN 1.097 nan 8.310 nan 0.000 0.499 46 A N 2.095 124.736 122.820 -0.299 0.000 1.883 46 A HA 0.188 4.508 4.320 0.000 0.000 0.217 46 A C 2.630 180.093 177.584 -0.202 0.000 1.186 46 A CA 2.092 53.995 52.037 -0.223 0.000 0.624 46 A CB -1.639 17.274 19.000 -0.145 0.000 0.822 46 A HN 0.994 nan 8.150 nan 0.000 0.444 47 A N -0.477 122.246 122.820 -0.162 0.000 1.855 47 A HA -0.134 4.186 4.320 0.000 0.000 0.215 47 A C 2.241 179.733 177.584 -0.153 0.000 1.191 47 A CA 1.493 53.480 52.037 -0.083 0.000 0.613 47 A CB -0.508 18.472 19.000 -0.034 0.000 0.829 47 A HN 0.535 nan 8.150 nan 0.000 0.442 48 R N -1.054 119.306 120.500 -0.233 0.000 2.091 48 R HA -0.173 4.167 4.340 0.000 0.000 0.238 48 R C 2.058 178.165 176.300 -0.321 0.000 1.136 48 R CA 1.868 57.787 56.100 -0.301 0.000 0.959 48 R CB -0.595 29.476 30.300 -0.383 0.000 0.856 48 R HN 0.795 nan 8.270 nan 0.000 0.437 49 H N -0.545 118.330 119.070 -0.325 0.000 2.423 49 H HA -0.028 4.528 4.556 0.000 0.000 0.297 49 H C 1.807 177.019 175.328 -0.194 0.000 1.075 49 H CA 0.324 56.225 56.048 -0.245 0.000 1.342 49 H CB 0.281 29.953 29.762 -0.150 0.000 1.395 49 H HN 0.045 nan 8.280 nan 0.000 0.530 50 L N 0.253 121.397 121.223 -0.131 0.000 2.375 50 L HA 0.103 4.443 4.340 0.000 0.000 0.215 50 L C 2.527 179.162 176.870 -0.392 0.000 1.108 50 L CA 0.784 55.504 54.840 -0.199 0.000 0.830 50 L CB -0.862 41.040 42.059 -0.260 0.000 0.959 50 L HN 0.249 nan 8.230 nan 0.000 0.457 51 A N 0.204 122.609 122.820 -0.692 0.000 1.902 51 A HA -0.155 4.165 4.320 0.000 0.000 0.217 51 A C 2.510 179.933 177.584 -0.268 0.000 1.181 51 A CA 1.731 53.186 52.037 -0.971 0.000 0.623 51 A CB -0.478 18.099 19.000 -0.705 0.000 0.818 51 A HN 0.370 nan 8.150 nan 0.000 0.443 52 A N -0.406 122.344 122.820 -0.117 0.000 1.902 52 A HA -0.162 4.158 4.320 0.000 0.000 0.217 52 A C 2.254 179.883 177.584 0.075 0.000 1.181 52 A CA 1.551 53.596 52.037 0.013 0.000 0.623 52 A CB -0.463 18.563 19.000 0.043 0.000 0.818 52 A HN 0.535 nan 8.150 nan 0.000 0.443 53 R N -1.677 118.890 120.500 0.112 0.000 2.092 53 R HA -0.149 4.191 4.340 0.000 0.000 0.231 53 R C 2.161 178.671 176.300 0.350 0.000 1.119 53 R CA 1.366 57.596 56.100 0.216 0.000 0.970 53 R CB -0.317 30.156 30.300 0.287 0.000 0.864 53 R HN 0.881 nan 8.270 nan 0.000 0.440 54 W N 1.204 122.620 121.300 0.193 0.000 2.409 54 W HA -0.132 4.528 4.660 0.000 0.000 0.299 54 W C 1.885 178.498 176.519 0.156 0.000 1.203 54 W CA 1.290 58.801 57.345 0.275 0.000 1.298 54 W CB -0.182 29.516 29.460 0.397 0.000 1.127 54 W HN 0.113 nan 8.180 nan 0.000 0.528 55 A N 1.533 124.445 122.820 0.153 0.000 1.903 55 A HA -0.241 4.079 4.320 0.000 0.000 0.219 55 A C 2.176 179.732 177.584 -0.047 0.000 1.191 55 A CA 3.235 55.287 52.037 0.025 0.000 0.638 55 A CB -1.472 17.570 19.000 0.071 0.000 0.823 55 A HN 0.383 nan 8.150 nan 0.000 0.451 56 A N -0.518 122.302 122.820 -0.001 0.000 1.873 56 A HA -0.257 4.063 4.320 0.000 0.000 0.218 56 A C 2.129 179.658 177.584 -0.092 0.000 1.193 56 A CA 2.356 54.379 52.037 -0.024 0.000 0.629 56 A CB -0.626 18.383 19.000 0.015 0.000 0.826 56 A HN 0.589 nan 8.150 nan 0.000 0.447 57 K N -0.628 119.691 120.400 -0.135 0.000 2.015 57 K HA -0.236 4.084 4.320 0.000 0.000 0.216 57 K C 2.059 178.438 176.600 -0.368 0.000 1.052 57 K CA 1.921 58.046 56.287 -0.270 0.000 0.937 57 K CB -0.197 32.101 32.500 -0.335 0.000 0.719 57 K HN 0.519 nan 8.250 nan 0.000 0.446 58 E N -0.047 119.862 120.200 -0.485 0.000 2.085 58 E HA -0.220 4.130 4.350 0.000 0.000 0.194 58 E C 2.014 178.519 176.600 -0.159 0.000 0.994 58 E CA 1.264 57.454 56.400 -0.350 0.000 0.801 58 E CB -0.316 29.162 29.700 -0.371 0.000 0.743 58 E HN 0.460 nan 8.360 nan 0.000 0.453 59 A N 1.216 123.968 122.820 -0.114 0.000 1.940 59 A HA -0.160 4.160 4.320 0.000 0.000 0.219 59 A C 2.632 180.190 177.584 -0.044 0.000 1.176 59 A CA 1.615 53.619 52.037 -0.055 0.000 0.631 59 A CB -0.664 18.316 19.000 -0.033 0.000 0.814 59 A HN 0.140 nan 8.150 nan 0.000 0.446 60 V N -0.287 119.583 119.914 -0.074 0.000 2.358 60 V HA -0.254 3.866 4.120 0.000 0.000 0.246 60 V C 2.622 178.708 176.094 -0.014 0.000 1.047 60 V CA 1.841 64.110 62.300 -0.051 0.000 1.035 60 V CB -0.965 30.803 31.823 -0.092 0.000 0.658 60 V HN 0.520 nan 8.190 nan 0.000 0.452 61 I N -0.047 120.480 120.570 -0.071 0.000 2.091 61 I HA -0.322 3.848 4.170 0.000 0.000 0.239 61 I C 2.485 178.679 176.117 0.129 0.000 1.061 61 I CA 1.873 63.181 61.300 0.014 0.000 1.317 61 I CB -1.457 36.490 38.000 -0.088 0.000 1.031 61 I HN 0.452 nan 8.210 nan 0.000 0.401 62 K N 0.725 121.155 120.400 0.050 0.000 2.044 62 K HA -0.221 4.099 4.320 0.000 0.000 0.210 62 K C 2.440 179.077 176.600 0.061 0.000 1.049 62 K CA 1.741 58.056 56.287 0.045 0.000 0.927 62 K CB -0.642 31.867 32.500 0.015 0.000 0.713 62 K HN 0.518 nan 8.250 nan 0.000 0.443 63 A N 1.074 123.934 122.820 0.066 0.000 1.859 63 A HA -0.230 4.090 4.320 0.000 0.000 0.217 63 A C 2.005 179.669 177.584 0.133 0.000 1.198 63 A CA 1.778 53.857 52.037 0.070 0.000 0.629 63 A CB -1.170 17.863 19.000 0.055 0.000 0.830 63 A HN 0.648 nan 8.150 nan 0.000 0.446 64 W N 0.765 122.041 121.300 -0.040 0.000 2.355 64 W HA -0.177 4.483 4.660 0.000 0.000 0.309 64 W C 2.705 179.214 176.519 -0.017 0.000 1.206 64 W CA 2.221 59.553 57.345 -0.022 0.000 1.284 64 W CB -0.632 28.818 29.460 -0.017 0.000 1.145 64 W HN 0.296 nan 8.180 nan 0.000 0.502 65 S N 0.127 115.808 115.700 -0.032 0.000 2.359 65 S HA -0.172 4.298 4.470 0.000 0.000 0.223 65 S C 2.062 176.490 174.600 -0.287 0.000 1.039 65 S CA 2.110 60.104 58.200 -0.343 0.000 1.042 65 S CB -1.372 61.798 63.200 -0.050 0.000 0.915 65 S HN 0.414 nan 8.310 nan 0.000 0.439 66 G N 1.015 109.740 108.800 -0.125 0.000 2.653 66 G HA2 0.031 3.991 3.960 0.000 0.000 0.212 66 G HA3 0.031 3.991 3.960 0.000 0.000 0.212 66 G C 0.665 175.502 174.900 -0.105 0.000 1.138 66 G CA 0.863 45.904 45.100 -0.098 0.000 0.782 66 G HN 0.727 nan 8.290 nan 0.000 0.535 67 S N -0.707 114.907 115.700 -0.145 0.000 2.719 67 S HA 0.484 4.954 4.470 0.000 0.000 0.285 67 S C 1.556 176.085 174.600 -0.119 0.000 1.137 67 S CA -0.676 57.471 58.200 -0.089 0.000 1.012 67 S CB 1.221 64.410 63.200 -0.018 0.000 1.134 67 S HN 0.254 nan 8.310 nan 0.000 0.544 68 R N -0.332 120.166 120.500 -0.003 0.000 2.075 68 R HA 0.115 4.455 4.340 0.000 0.000 0.220 68 R C 1.667 177.958 176.300 -0.016 0.000 1.118 68 R CA 0.709 56.804 56.100 -0.009 0.000 0.986 68 R CB -1.406 28.925 30.300 0.053 0.000 0.884 68 R HN 0.539 nan 8.270 nan 0.000 0.439 69 F N 2.595 122.482 119.950 -0.105 0.000 2.304 69 F HA -0.117 4.410 4.527 0.000 0.000 0.301 69 F C 1.318 176.989 175.800 -0.214 0.000 1.052 69 F CA 0.932 58.909 58.000 -0.038 0.000 1.389 69 F CB -0.421 38.650 39.000 0.118 0.000 1.081 69 F HN 0.116 nan 8.300 nan 0.000 0.538 70 A N 1.171 123.737 122.820 -0.424 0.000 2.527 70 A HA 0.225 4.545 4.320 0.000 0.000 0.313 70 A C 0.392 177.602 177.584 -0.624 0.000 1.410 70 A CA -0.664 50.767 52.037 -1.010 0.000 1.060 70 A CB -0.181 18.058 19.000 -1.269 0.000 1.137 70 A HN 0.082 nan 8.150 nan 0.000 0.542 71 Q N 0.827 120.306 119.800 -0.534 0.000 2.410 71 Q HA -0.098 4.242 4.340 0.000 0.000 0.329 71 Q C 0.802 176.636 176.000 -0.276 0.000 1.211 71 Q CA 0.499 56.091 55.803 -0.351 0.000 1.015 71 Q CB 0.389 28.928 28.738 -0.332 0.000 1.276 71 Q HN 0.726 nan 8.270 nan 0.000 0.436 72 R N 1.139 121.533 120.500 -0.176 0.000 2.148 72 R HA -0.017 4.323 4.340 0.000 0.000 0.223 72 R C -0.872 175.364 176.300 -0.107 0.000 1.088 72 R CA 0.723 56.741 56.100 -0.137 0.000 0.985 72 R CB -0.827 29.416 30.300 -0.096 0.000 0.880 72 R HN 0.498 nan 8.270 nan 0.000 0.451 73 P HA 0.151 nan 4.420 nan 0.000 0.211 73 P C -0.522 176.756 177.300 -0.037 0.000 1.856 73 P CA -0.336 62.735 63.100 -0.047 0.000 0.962 73 P CB -0.082 31.608 31.700 -0.016 0.000 1.785 74 V N -1.804 118.051 119.914 -0.097 0.000 3.484 74 V HA 0.045 4.165 4.120 0.000 0.000 0.304 74 V C 0.759 176.916 176.094 0.106 0.000 1.116 74 V CA -0.680 61.585 62.300 -0.057 0.000 1.187 74 V CB -0.407 31.229 31.823 -0.312 0.000 1.062 74 V HN 0.453 nan 8.190 nan 0.000 0.489 75 L N 0.359 121.765 121.223 0.304 0.000 3.222 75 L HA -0.087 4.253 4.340 0.000 0.000 0.700 75 L C -1.655 175.323 176.870 0.179 0.000 1.229 75 L CA 0.262 55.281 54.840 0.298 0.000 1.229 75 L CB -1.571 40.648 42.059 0.267 0.000 1.842 75 L HN 0.825 nan 8.230 nan 0.000 0.905 76 P HA 0.003 nan 4.420 nan 0.000 0.199 76 P C 0.129 177.488 177.300 0.098 0.000 1.146 76 P CA 1.411 64.578 63.100 0.112 0.000 0.905 76 P CB 0.088 31.850 31.700 0.104 0.000 0.737 77 E N -1.097 119.157 120.200 0.090 0.000 2.622 77 E HA 0.078 4.428 4.350 0.000 0.000 0.257 77 E C -1.913 174.733 176.600 0.076 0.000 1.058 77 E CA -0.179 56.275 56.400 0.090 0.000 0.976 77 E CB -1.504 28.229 29.700 0.055 0.000 1.096 77 E HN 0.322 nan 8.360 nan 0.000 0.414 78 D N -0.716 119.729 120.400 0.076 0.000 3.118 78 D HA 0.226 4.866 4.640 0.000 0.000 0.286 78 D C -0.019 176.301 176.300 0.032 0.000 1.255 78 D CA -0.348 53.682 54.000 0.050 0.000 0.748 78 D CB 0.114 40.931 40.800 0.029 0.000 1.332 78 D HN 0.042 nan 8.370 nan 0.000 0.575 79 I N -0.417 120.191 120.570 0.063 0.000 4.442 79 I HA 0.213 4.383 4.170 0.000 0.000 0.331 79 I C 0.264 176.297 176.117 -0.141 0.000 1.364 79 I CA 0.272 61.542 61.300 -0.049 0.000 1.207 79 I CB -0.340 37.638 38.000 -0.037 0.000 1.298 79 I HN 0.325 nan 8.210 nan 0.000 0.463 80 H N -0.327 118.713 119.070 -0.050 0.000 2.582 80 H HA 0.307 4.863 4.556 0.000 0.000 0.269 80 H C 2.096 177.397 175.328 -0.046 0.000 0.962 80 H CA 1.103 57.122 56.048 -0.049 0.000 1.230 80 H CB 0.337 30.110 29.762 0.019 0.000 1.445 80 H HN 0.327 nan 8.280 nan 0.000 0.528 81 R N 0.097 120.618 120.500 0.035 0.000 2.404 81 R HA 0.074 4.414 4.340 0.000 0.000 0.237 81 R C 0.446 176.728 176.300 -0.030 0.000 0.907 81 R CA 0.359 56.462 56.100 0.004 0.000 1.063 81 R CB 0.381 30.693 30.300 0.019 0.000 1.134 81 R HN 0.078 nan 8.270 nan 0.000 0.529 82 D N -0.167 120.198 120.400 -0.057 0.000 2.178 82 D HA -0.063 4.577 4.640 0.000 0.000 0.201 82 D C 0.068 176.296 176.300 -0.120 0.000 0.980 82 D CA 1.023 54.967 54.000 -0.093 0.000 0.842 82 D CB 0.119 40.842 40.800 -0.129 0.000 0.948 82 D HN 0.020 nan 8.370 nan 0.000 0.472 83 I N 0.617 121.101 120.570 -0.143 0.000 2.336 83 I HA 0.317 4.487 4.170 0.000 0.000 0.292 83 I C 0.119 176.184 176.117 -0.087 0.000 0.991 83 I CA -0.986 60.225 61.300 -0.149 0.000 1.227 83 I CB 0.995 38.859 38.000 -0.227 0.000 1.366 83 I HN -0.059 nan 8.210 nan 0.000 0.466 84 E N 3.742 123.910 120.200 -0.053 0.000 2.244 84 E HA 0.510 4.860 4.350 0.000 0.000 0.260 84 E C -1.543 175.067 176.600 0.016 0.000 0.884 84 E CA -0.483 55.916 56.400 -0.003 0.000 0.777 84 E CB 2.368 32.073 29.700 0.009 0.000 1.197 84 E HN 0.617 nan 8.360 nan 0.000 0.416 85 V N 5.677 125.624 119.914 0.056 0.000 2.383 85 V HA 0.579 4.699 4.120 0.000 0.000 0.275 85 V C -0.982 175.169 176.094 0.095 0.000 1.036 85 V CA -0.152 62.187 62.300 0.066 0.000 0.889 85 V CB 1.262 33.134 31.823 0.082 0.000 0.985 85 V HN 0.499 nan 8.190 nan 0.000 0.459 86 V N 5.574 125.529 119.914 0.067 0.000 3.040 86 V HA 0.611 4.731 4.120 0.000 0.000 0.312 86 V C 0.262 176.392 176.094 0.060 0.000 1.115 86 V CA -0.315 62.029 62.300 0.072 0.000 0.998 86 V CB 2.991 34.852 31.823 0.063 0.000 1.042 86 V HN 1.000 nan 8.190 nan 0.000 0.433 87 T N 3.812 118.401 114.554 0.057 0.000 2.884 87 T HA 0.267 4.617 4.350 0.000 0.000 0.298 87 T C -0.408 174.329 174.700 0.061 0.000 0.998 87 T CA 0.196 62.327 62.100 0.051 0.000 1.124 87 T CB 0.891 69.780 68.868 0.035 0.000 0.931 87 T HN 0.852 nan 8.240 nan 0.000 0.531 88 D N 1.262 121.715 120.400 0.088 0.000 2.432 88 D HA 0.234 4.874 4.640 0.000 0.000 0.258 88 D C 1.508 177.881 176.300 0.122 0.000 1.146 88 D CA -0.666 53.412 54.000 0.131 0.000 1.015 88 D CB 0.686 41.606 40.800 0.201 0.000 1.107 88 D HN 0.459 nan 8.370 nan 0.000 0.529 89 M N 0.710 120.381 119.600 0.118 0.000 2.108 89 M HA -0.134 4.346 4.480 0.000 0.000 0.257 89 M C 0.741 176.939 176.300 -0.170 0.000 1.071 89 M CA 1.550 56.779 55.300 -0.119 0.000 1.093 89 M CB -0.063 32.312 32.600 -0.374 0.000 1.345 89 M HN 0.555 nan 8.290 nan 0.000 0.403 90 W N 0.379 121.678 121.300 -0.001 0.000 3.377 90 W HA 0.240 4.900 4.660 0.000 0.000 0.277 90 W C 1.163 177.679 176.519 -0.004 0.000 1.311 90 W CA 0.580 57.924 57.345 -0.002 0.000 1.703 90 W CB -0.292 29.168 29.460 -0.001 0.000 1.095 90 W HN 0.672 nan 8.180 nan 0.000 0.715 91 G N 1.827 110.722 108.800 0.158 0.000 2.141 91 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 91 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 91 G C 0.118 175.072 174.900 0.090 0.000 0.982 91 G CA -0.050 45.105 45.100 0.092 0.000 0.662 91 G HN 0.389 nan 8.290 nan 0.000 0.527 92 R N -0.045 120.530 120.500 0.125 0.000 2.589 92 R HA 0.744 5.084 4.340 0.000 0.000 0.293 92 R C -2.785 173.558 176.300 0.071 0.000 0.963 92 R CA -2.135 54.019 56.100 0.089 0.000 0.905 92 R CB 2.379 32.735 30.300 0.094 0.000 1.144 92 R HN 0.124 nan 8.270 nan 0.000 0.459 93 P HA 0.191 nan 4.420 nan 0.000 0.275 93 P C -1.153 176.166 177.300 0.032 0.000 1.227 93 P CA -0.515 62.610 63.100 0.041 0.000 0.781 93 P CB 1.110 32.832 31.700 0.035 0.000 0.906 94 R N 1.906 122.422 120.500 0.027 0.000 2.574 94 R HA 0.502 4.842 4.340 0.000 0.000 0.288 94 R C -1.375 174.925 176.300 -0.000 0.000 1.004 94 R CA -1.097 55.008 56.100 0.008 0.000 0.895 94 R CB 1.456 31.768 30.300 0.020 0.000 1.191 94 R HN 0.281 nan 8.270 nan 0.000 0.444 95 V N 4.329 124.228 119.914 -0.025 0.000 2.644 95 V HA 0.567 4.687 4.120 0.000 0.000 0.295 95 V C -0.396 175.676 176.094 -0.037 0.000 1.053 95 V CA -0.430 61.851 62.300 -0.032 0.000 0.987 95 V CB 1.166 32.958 31.823 -0.052 0.000 1.006 95 V HN 0.618 nan 8.190 nan 0.000 0.472 96 R N 6.367 126.848 120.500 -0.033 0.000 2.388 96 R HA 0.498 4.838 4.340 0.000 0.000 0.314 96 R C -1.351 174.918 176.300 -0.052 0.000 0.959 96 R CA -0.539 55.542 56.100 -0.032 0.000 0.851 96 R CB 1.473 31.765 30.300 -0.012 0.000 1.168 96 R HN 0.605 nan 8.270 nan 0.000 0.472 97 L N 2.934 124.118 121.223 -0.064 0.000 2.289 97 L HA 0.477 4.817 4.340 0.000 0.000 0.285 97 L C 0.670 177.498 176.870 -0.071 0.000 1.049 97 L CA -0.404 54.385 54.840 -0.084 0.000 0.804 97 L CB 1.681 43.681 42.059 -0.098 0.000 1.195 97 L HN 0.671 nan 8.230 nan 0.000 0.428 98 T N -0.791 113.716 114.554 -0.077 0.000 2.907 98 T HA 0.863 5.213 4.350 0.000 0.000 0.290 98 T C 0.250 174.898 174.700 -0.087 0.000 1.066 98 T CA -0.074 61.985 62.100 -0.068 0.000 1.012 98 T CB 2.030 70.870 68.868 -0.047 0.000 1.184 98 T HN 0.995 nan 8.240 nan 0.000 0.522 99 G N 0.652 109.405 108.800 -0.079 0.000 2.525 99 G HA2 0.130 4.090 3.960 0.000 0.000 0.248 99 G HA3 0.130 4.090 3.960 0.000 0.000 0.248 99 G C 0.961 175.782 174.900 -0.130 0.000 1.238 99 G CA 0.513 45.561 45.100 -0.088 0.000 0.926 99 G HN 1.697 nan 8.290 nan 0.000 0.574 100 A N -1.379 121.358 122.820 -0.138 0.000 1.898 100 A HA 0.319 4.639 4.320 0.000 0.000 0.214 100 A C 2.900 180.306 177.584 -0.297 0.000 1.183 100 A CA 3.175 55.079 52.037 -0.222 0.000 0.622 100 A CB -0.493 18.434 19.000 -0.122 0.000 0.824 100 A HN 1.581 nan 8.150 nan 0.000 0.444 101 I N 0.114 120.571 120.570 -0.189 0.000 2.163 101 I HA -0.260 3.910 4.170 0.000 0.000 0.243 101 I C 3.071 179.071 176.117 -0.195 0.000 1.085 101 I CA 1.002 62.154 61.300 -0.247 0.000 1.347 101 I CB -2.082 35.650 38.000 -0.446 0.000 1.044 101 I HN 0.575 nan 8.210 nan 0.000 0.408 102 A N -0.523 122.194 122.820 -0.172 0.000 1.997 102 A HA -0.268 4.052 4.320 0.000 0.000 0.221 102 A C 2.211 179.741 177.584 -0.090 0.000 1.172 102 A CA 1.953 53.918 52.037 -0.119 0.000 0.645 102 A CB -0.528 18.412 19.000 -0.101 0.000 0.813 102 A HN 0.600 nan 8.150 nan 0.000 0.454 103 E N -1.346 118.758 120.200 -0.160 0.000 2.112 103 E HA -0.095 4.255 4.350 0.000 0.000 0.190 103 E C 1.802 178.334 176.600 -0.114 0.000 0.979 103 E CA 0.810 57.103 56.400 -0.178 0.000 0.814 103 E CB -0.351 29.161 29.700 -0.312 0.000 0.762 103 E HN 0.757 nan 8.360 nan 0.000 0.460 104 Y N 0.761 121.102 120.300 0.068 0.000 2.070 104 Y HA -0.126 4.424 4.550 0.000 0.000 0.279 104 Y C 1.948 178.012 175.900 0.274 0.000 1.134 104 Y CA 0.612 58.825 58.100 0.189 0.000 1.113 104 Y CB -0.575 38.065 38.460 0.300 0.000 0.981 104 Y HN -0.014 nan 8.280 nan 0.000 0.487 105 L N 0.672 122.083 121.223 0.314 0.000 2.798 105 L HA 0.029 4.369 4.340 0.000 0.000 0.254 105 L C 2.080 179.040 176.870 0.150 0.000 1.176 105 L CA 0.834 55.800 54.840 0.211 0.000 0.991 105 L CB -2.296 39.779 42.059 0.026 0.000 1.225 105 L HN 0.232 nan 8.230 nan 0.000 0.420 106 A N -0.237 122.700 122.820 0.196 0.000 1.915 106 A HA -0.230 4.090 4.320 0.000 0.000 0.220 106 A C 1.410 179.045 177.584 0.086 0.000 1.198 106 A CA 1.901 54.003 52.037 0.108 0.000 0.647 106 A CB -0.187 18.887 19.000 0.122 0.000 0.825 106 A HN 0.456 nan 8.150 nan 0.000 0.456 107 D N -0.523 119.952 120.400 0.124 0.000 2.656 107 D HA 0.392 5.032 4.640 0.000 0.000 0.303 107 D C -1.135 175.183 176.300 0.031 0.000 1.199 107 D CA 0.180 54.222 54.000 0.071 0.000 0.797 107 D CB 0.830 41.683 40.800 0.088 0.000 1.170 107 D HN 0.332 nan 8.370 nan 0.000 0.509 108 V N -1.046 118.858 119.914 -0.017 0.000 2.841 108 V HA 0.631 4.751 4.120 0.000 0.000 0.310 108 V C -0.176 175.871 176.094 -0.078 0.000 1.090 108 V CA -0.473 61.780 62.300 -0.079 0.000 0.930 108 V CB 1.879 33.595 31.823 -0.177 0.000 1.014 108 V HN 0.019 nan 8.190 nan 0.000 0.425 109 T N 4.542 119.044 114.554 -0.087 0.000 2.780 109 T HA 0.553 4.903 4.350 0.000 0.000 0.294 109 T C -0.118 174.484 174.700 -0.163 0.000 0.949 109 T CA 0.006 62.022 62.100 -0.141 0.000 1.074 109 T CB 0.720 69.515 68.868 -0.122 0.000 0.910 109 T HN 0.745 nan 8.240 nan 0.000 0.501 110 I N 4.732 125.176 120.570 -0.211 0.000 2.339 110 I HA 0.304 4.474 4.170 0.000 0.000 0.290 110 I C 0.273 176.242 176.117 -0.247 0.000 0.994 110 I CA -1.168 60.045 61.300 -0.146 0.000 1.191 110 I CB 0.368 38.309 38.000 -0.097 0.000 1.343 110 I HN 0.755 nan 8.210 nan 0.000 0.458 111 H N 3.392 122.444 119.070 -0.031 0.000 2.463 111 H HA 0.743 5.299 4.556 0.000 0.000 0.332 111 H C -0.486 174.829 175.328 -0.021 0.000 1.127 111 H CA -0.501 55.531 56.048 -0.026 0.000 1.238 111 H CB 2.555 32.301 29.762 -0.027 0.000 1.478 111 H HN 0.473 nan 8.280 nan 0.000 0.499 112 V N 1.621 121.592 119.914 0.095 0.000 3.007 112 V HA 0.470 4.590 4.120 0.000 0.000 0.311 112 V C -0.920 175.202 176.094 0.046 0.000 1.120 112 V CA -0.440 61.891 62.300 0.052 0.000 0.980 112 V CB 2.516 34.351 31.823 0.020 0.000 1.033 112 V HN 0.802 nan 8.190 nan 0.000 0.429 113 S N 4.847 120.567 115.700 0.033 0.000 2.575 113 S HA 0.758 5.228 4.470 0.000 0.000 0.278 113 S C -1.478 173.139 174.600 0.029 0.000 1.139 113 S CA -0.564 57.653 58.200 0.028 0.000 0.954 113 S CB 1.168 64.380 63.200 0.021 0.000 1.054 113 S HN 0.694 nan 8.310 nan 0.000 0.483 114 L N 2.650 123.894 121.223 0.034 0.000 2.319 114 L HA 0.850 5.190 4.340 0.000 0.000 0.267 114 L C 0.094 176.997 176.870 0.055 0.000 1.011 114 L CA -0.695 54.174 54.840 0.049 0.000 0.818 114 L CB 2.275 44.368 42.059 0.056 0.000 1.316 114 L HN 0.726 nan 8.230 nan 0.000 0.432 115 T N -0.207 114.393 114.554 0.078 0.000 2.786 115 T HA 0.483 4.833 4.350 0.000 0.000 0.316 115 T C -2.056 172.723 174.700 0.131 0.000 1.503 115 T CA -0.555 61.584 62.100 0.065 0.000 1.019 115 T CB 1.267 70.141 68.868 0.009 0.000 1.415 115 T HN 0.888 nan 8.240 nan 0.000 0.496 116 H N 1.272 120.355 119.070 0.022 0.000 3.085 116 H HA 0.660 5.216 4.556 0.000 0.000 0.356 116 H C -1.729 173.615 175.328 0.026 0.000 1.178 116 H CA -0.762 55.302 56.048 0.026 0.000 1.214 116 H CB 1.863 31.648 29.762 0.038 0.000 1.881 116 H HN 0.722 nan 8.280 nan 0.000 0.538 117 E N 2.349 122.593 120.200 0.072 0.000 2.291 117 E HA 0.402 4.752 4.350 0.000 0.000 0.276 117 E C 0.335 176.978 176.600 0.071 0.000 0.896 117 E CA 0.200 56.613 56.400 0.020 0.000 0.774 117 E CB 1.981 31.672 29.700 -0.015 0.000 1.227 117 E HN 1.055 nan 8.360 nan 0.000 0.413 118 G N 5.829 114.676 108.800 0.078 0.000 2.601 118 G HA2 -0.387 3.573 3.960 0.000 0.000 0.306 118 G HA3 -0.387 3.573 3.960 0.000 0.000 0.306 118 G C 0.271 175.213 174.900 0.070 0.000 1.172 118 G CA 0.843 45.979 45.100 0.060 0.000 0.966 118 G HN 0.626 nan 8.290 nan 0.000 0.542 119 D N 0.223 120.658 120.400 0.058 0.000 2.469 119 D HA 0.439 5.079 4.640 0.000 0.000 0.215 119 D C 0.591 176.928 176.300 0.062 0.000 1.154 119 D CA 0.866 54.899 54.000 0.055 0.000 0.832 119 D CB 1.153 41.980 40.800 0.046 0.000 1.008 119 D HN 0.508 nan 8.370 nan 0.000 0.506 120 T N -0.054 114.540 114.554 0.067 0.000 2.829 120 T HA 0.749 5.099 4.350 0.000 0.000 0.280 120 T C -1.202 173.551 174.700 0.088 0.000 0.999 120 T CA -0.667 61.475 62.100 0.070 0.000 0.983 120 T CB 1.286 70.189 68.868 0.058 0.000 0.968 120 T HN 0.019 nan 8.240 nan 0.000 0.446 121 A N 2.717 125.585 122.820 0.080 0.000 2.414 121 A HA 0.964 5.284 4.320 0.000 0.000 0.306 121 A C -0.469 177.159 177.584 0.074 0.000 1.054 121 A CA -0.542 51.549 52.037 0.090 0.000 0.724 121 A CB 1.475 20.499 19.000 0.040 0.000 1.267 121 A HN 1.416 nan 8.150 nan 0.000 0.418 122 A N 0.463 123.325 122.820 0.071 0.000 2.515 122 A HA 1.046 5.366 4.320 0.000 0.000 0.296 122 A C -0.396 177.215 177.584 0.046 0.000 1.094 122 A CA -0.073 51.996 52.037 0.053 0.000 0.718 122 A CB 1.546 20.571 19.000 0.041 0.000 1.307 122 A HN 2.673 nan 8.150 nan 0.000 0.408 123 A N -0.549 122.290 122.820 0.033 0.000 2.610 123 A HA 0.822 5.142 4.320 0.000 0.000 0.291 123 A C -1.478 176.115 177.584 0.015 0.000 1.086 123 A CA -0.008 52.043 52.037 0.024 0.000 0.677 123 A CB 1.029 20.041 19.000 0.019 0.000 1.278 123 A HN 2.327 nan 8.150 nan 0.000 0.414 124 V N -0.544 119.378 119.914 0.014 0.000 3.049 124 V HA 0.941 5.061 4.120 0.000 0.000 0.309 124 V C -0.915 175.188 176.094 0.014 0.000 1.148 124 V CA 0.219 62.526 62.300 0.011 0.000 0.990 124 V CB 1.994 33.822 31.823 0.009 0.000 1.039 124 V HN 2.493 nan 8.190 nan 0.000 0.430 125 A N 4.601 127.430 122.820 0.014 0.000 2.488 125 A HA 0.867 5.187 4.320 0.000 0.000 0.298 125 A C -1.279 176.323 177.584 0.030 0.000 1.044 125 A CA -0.390 51.662 52.037 0.025 0.000 0.693 125 A CB 1.908 20.913 19.000 0.009 0.000 1.272 125 A HN 1.305 nan 8.150 nan 0.000 0.402 126 I N 2.117 122.719 120.570 0.054 0.000 2.474 126 I HA 0.554 4.724 4.170 0.000 0.000 0.294 126 I C -0.821 175.340 176.117 0.072 0.000 1.005 126 I CA -0.655 60.676 61.300 0.050 0.000 1.113 126 I CB 1.004 39.023 38.000 0.032 0.000 1.289 126 I HN 0.623 nan 8.210 nan 0.000 0.436 127 L N 4.948 126.189 121.223 0.029 0.000 2.287 127 L HA 0.516 4.856 4.340 0.000 0.000 0.287 127 L C 0.393 177.244 176.870 -0.032 0.000 1.022 127 L CA 0.031 54.867 54.840 -0.006 0.000 0.814 127 L CB 0.946 42.986 42.059 -0.033 0.000 1.217 127 L HN 0.640 nan 8.230 nan 0.000 0.420 128 E N 1.623 121.812 120.200 -0.018 0.000 2.239 128 E HA 0.874 5.224 4.350 0.000 0.000 0.261 128 E C -0.901 175.633 176.600 -0.109 0.000 1.016 128 E CA -1.022 55.358 56.400 -0.033 0.000 0.882 128 E CB 2.060 31.787 29.700 0.045 0.000 1.190 128 E HN 0.595 nan 8.360 nan 0.000 0.415 129 A N 2.217 124.985 122.820 -0.087 0.000 2.465 129 A HA 0.451 4.772 4.320 0.000 0.000 0.292 129 A C -2.450 175.122 177.584 -0.021 0.000 1.041 129 A CA -1.162 50.813 52.037 -0.103 0.000 0.718 129 A CB 0.755 19.669 19.000 -0.143 0.000 1.266 129 A HN 0.425 nan 8.150 nan 0.000 0.403 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.114 63.100 0.023 0.000 0.800 130 P CB 0.000 31.718 31.700 0.031 0.000 0.726