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 3bcq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWSTAERSA IAGLWGKISV DEIGPQALSR LLIVYPWTQR HFAAFGNLSS DATA SEQUENCE PAAINGNPKV AHHGKVVMGG LERAIKNMDN IKAAYSSLSV MHSEKLHVDP DATA SEQUENCE DNFRLLADCI TVCVAMKFGP SAFTPDVQEA WQKFLAVVVA ALSRYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.875 176.094 -0.365 0.000 1.182 1 V CA 0.000 62.125 62.300 -0.291 0.000 1.235 1 V CB 0.000 31.571 31.823 -0.419 0.000 1.184 2 E N 5.056 125.030 120.200 -0.377 0.000 2.197 2 E HA 0.385 4.736 4.350 0.001 0.000 0.281 2 E C -1.371 174.958 176.600 -0.452 0.000 0.995 2 E CA -0.511 55.712 56.400 -0.294 0.000 0.808 2 E CB 1.423 31.057 29.700 -0.110 0.000 1.093 2 E HN 0.602 nan 8.360 nan 0.000 0.394 3 W N 1.433 122.743 121.300 0.017 0.000 2.449 3 W HA 0.327 4.988 4.660 0.002 0.000 0.331 3 W C 0.432 176.964 176.519 0.022 0.000 1.119 3 W CA -0.606 56.755 57.345 0.027 0.000 1.240 3 W CB 1.540 31.020 29.460 0.034 0.000 1.251 3 W HN 0.302 nan 8.180 nan 0.000 0.576 4 S N 0.533 116.395 115.700 0.269 0.000 2.652 4 S HA 0.150 4.620 4.470 0.001 0.000 0.270 4 S C 0.998 175.699 174.600 0.168 0.000 1.243 4 S CA -0.488 57.810 58.200 0.164 0.000 0.999 4 S CB 1.358 64.628 63.200 0.118 0.000 0.973 4 S HN 0.527 nan 8.310 nan 0.000 0.544 5 T N 2.029 116.647 114.554 0.106 0.000 2.985 5 T HA 0.015 4.366 4.350 0.001 0.000 0.266 5 T C 2.030 176.770 174.700 0.066 0.000 1.076 5 T CA 0.923 63.070 62.100 0.078 0.000 1.135 5 T CB -0.307 68.593 68.868 0.054 0.000 0.890 5 T HN 0.639 nan 8.240 nan 0.000 0.480 6 A N 1.971 124.834 122.820 0.071 0.000 1.865 6 A HA -0.193 4.128 4.320 0.001 0.000 0.217 6 A C 2.120 179.755 177.584 0.086 0.000 1.191 6 A CA 1.870 53.947 52.037 0.066 0.000 0.623 6 A CB -0.624 18.413 19.000 0.062 0.000 0.826 6 A HN 0.556 nan 8.150 nan 0.000 0.444 7 E N -0.511 119.771 120.200 0.136 0.000 2.021 7 E HA -0.246 4.105 4.350 0.001 0.000 0.200 7 E C 2.271 178.925 176.600 0.089 0.000 1.015 7 E CA 1.529 58.041 56.400 0.188 0.000 0.824 7 E CB -0.286 29.641 29.700 0.379 0.000 0.762 7 E HN 0.510 nan 8.360 nan 0.000 0.454 8 R N 0.393 120.924 120.500 0.050 0.000 2.159 8 R HA -0.241 4.099 4.340 0.001 0.000 0.249 8 R C 2.694 178.961 176.300 -0.054 0.000 1.136 8 R CA 2.153 58.209 56.100 -0.072 0.000 0.951 8 R CB -0.720 29.562 30.300 -0.029 0.000 0.876 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 S N 0.289 115.987 115.700 -0.003 0.000 2.377 9 S HA 0.048 4.518 4.470 0.001 0.000 0.223 9 S C 2.277 176.884 174.600 0.012 0.000 1.030 9 S CA 0.574 58.773 58.200 -0.001 0.000 0.970 9 S CB -0.229 62.976 63.200 0.008 0.000 0.830 9 S HN 0.422 nan 8.310 nan 0.000 0.473 10 A N 2.623 125.462 122.820 0.032 0.000 1.903 10 A HA -0.103 4.218 4.320 0.001 0.000 0.219 10 A C 2.161 179.782 177.584 0.062 0.000 1.191 10 A CA 1.919 53.989 52.037 0.054 0.000 0.638 10 A CB -0.896 18.150 19.000 0.077 0.000 0.823 10 A HN 0.474 nan 8.150 nan 0.000 0.451 11 I N -0.268 120.319 120.570 0.028 0.000 2.252 11 I HA -0.171 4.000 4.170 0.001 0.000 0.245 11 I C 2.888 179.015 176.117 0.015 0.000 1.102 11 I CA 1.169 62.473 61.300 0.006 0.000 1.385 11 I CB -1.649 36.216 38.000 -0.225 0.000 1.064 11 I HN 0.360 nan 8.210 nan 0.000 0.414 12 A N 0.572 123.379 122.820 -0.021 0.000 1.929 12 A HA -0.004 4.317 4.320 0.001 0.000 0.216 12 A C 2.473 180.093 177.584 0.060 0.000 1.176 12 A CA 1.556 53.601 52.037 0.012 0.000 0.628 12 A CB -1.212 17.771 19.000 -0.028 0.000 0.816 12 A HN 0.416 nan 8.150 nan 0.000 0.444 13 G N -0.430 108.394 108.800 0.039 0.000 2.421 13 G HA2 -0.087 3.874 3.960 0.001 0.000 0.217 13 G HA3 -0.087 3.874 3.960 0.001 0.000 0.217 13 G C 1.557 176.477 174.900 0.033 0.000 1.143 13 G CA 0.904 46.017 45.100 0.023 0.000 0.784 13 G HN 0.451 nan 8.290 nan 0.000 0.541 14 L N -1.241 120.031 121.223 0.082 0.000 2.023 14 L HA 0.106 4.447 4.340 0.001 0.000 0.205 14 L C 2.578 179.513 176.870 0.108 0.000 1.073 14 L CA 1.123 56.041 54.840 0.129 0.000 0.745 14 L CB -0.214 41.900 42.059 0.091 0.000 0.900 14 L HN 0.333 nan 8.230 nan 0.000 0.435 15 W N 0.748 122.029 121.300 -0.032 0.000 2.350 15 W HA -0.136 4.524 4.660 0.001 0.000 0.289 15 W C 2.299 178.815 176.519 -0.004 0.000 1.215 15 W CA 1.901 59.236 57.345 -0.017 0.000 1.236 15 W CB -0.527 28.917 29.460 -0.025 0.000 1.130 15 W HN 0.270 nan 8.180 nan 0.000 0.541 16 G N -0.662 108.210 108.800 0.120 0.000 2.443 16 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 16 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 16 G C 1.444 176.300 174.900 -0.074 0.000 1.131 16 G CA 0.932 46.053 45.100 0.035 0.000 0.775 16 G HN 0.183 nan 8.290 nan 0.000 0.547 17 K N -0.649 119.685 120.400 -0.109 0.000 2.361 17 K HA 0.228 4.549 4.320 0.001 0.000 0.194 17 K C 0.353 176.871 176.600 -0.137 0.000 1.032 17 K CA -0.355 55.824 56.287 -0.180 0.000 1.048 17 K CB 0.246 32.526 32.500 -0.365 0.000 0.842 17 K HN 0.093 nan 8.250 nan 0.000 0.526 18 I N 1.543 122.008 120.570 -0.176 0.000 2.587 18 I HA -0.052 4.119 4.170 0.001 0.000 0.284 18 I C 0.351 176.288 176.117 -0.301 0.000 1.134 18 I CA 0.087 61.237 61.300 -0.251 0.000 1.410 18 I CB 0.569 38.164 38.000 -0.675 0.000 1.392 18 I HN -0.078 nan 8.210 nan 0.000 0.545 19 S N 6.067 121.660 115.700 -0.178 0.000 2.416 19 S HA 0.152 4.623 4.470 0.001 0.000 0.302 19 S C 1.464 175.952 174.600 -0.187 0.000 1.120 19 S CA -0.607 57.492 58.200 -0.168 0.000 1.067 19 S CB 0.203 63.344 63.200 -0.098 0.000 1.057 19 S HN 0.423 nan 8.310 nan 0.000 0.518 20 V N 4.615 124.383 119.914 -0.243 0.000 2.439 20 V HA -0.181 3.940 4.120 0.001 0.000 0.253 20 V C 1.867 177.910 176.094 -0.085 0.000 1.074 20 V CA 2.150 64.347 62.300 -0.173 0.000 1.076 20 V CB -0.385 31.354 31.823 -0.140 0.000 0.664 20 V HN 0.768 nan 8.190 nan 0.000 0.461 21 D N -1.085 119.271 120.400 -0.072 0.000 2.277 21 D HA -0.109 4.531 4.640 0.001 0.000 0.208 21 D C 2.012 178.289 176.300 -0.038 0.000 0.962 21 D CA 1.002 54.976 54.000 -0.043 0.000 0.865 21 D CB 0.329 41.111 40.800 -0.032 0.000 0.939 21 D HN 0.668 nan 8.370 nan 0.000 0.510 22 E N 0.367 120.535 120.200 -0.053 0.000 2.094 22 E HA -0.046 4.304 4.350 0.001 0.000 0.193 22 E C 2.188 178.758 176.600 -0.051 0.000 0.950 22 E CA -0.079 56.293 56.400 -0.047 0.000 0.842 22 E CB 0.318 29.988 29.700 -0.050 0.000 0.816 22 E HN -0.087 nan 8.360 nan 0.000 0.465 23 I N 1.749 122.276 120.570 -0.072 0.000 2.113 23 I HA -0.159 4.011 4.170 0.001 0.000 0.238 23 I C 2.608 178.706 176.117 -0.032 0.000 1.070 23 I CA 1.536 62.793 61.300 -0.072 0.000 1.332 23 I CB -1.676 36.256 38.000 -0.114 0.000 1.044 23 I HN 0.338 nan 8.210 nan 0.000 0.402 24 G N 2.731 111.520 108.800 -0.020 0.000 2.766 24 G HA2 -0.268 3.693 3.960 0.001 0.000 0.222 24 G HA3 -0.268 3.693 3.960 0.001 0.000 0.222 24 G C -0.651 174.251 174.900 0.004 0.000 1.225 24 G CA 1.277 46.379 45.100 0.004 0.000 0.784 24 G HN 0.302 nan 8.290 nan 0.000 0.631 25 P HA -0.013 nan 4.420 nan 0.000 0.222 25 P C 1.756 179.054 177.300 -0.003 0.000 1.147 25 P CA 1.361 64.466 63.100 0.008 0.000 0.790 25 P CB 0.033 31.737 31.700 0.007 0.000 0.780 26 Q N -0.961 118.831 119.800 -0.013 0.000 2.123 26 Q HA 0.038 4.378 4.340 0.001 0.000 0.196 26 Q C 2.178 178.167 176.000 -0.020 0.000 0.958 26 Q CA 1.258 57.047 55.803 -0.022 0.000 0.841 26 Q CB -0.653 28.064 28.738 -0.035 0.000 0.915 26 Q HN 0.073 nan 8.270 nan 0.000 0.455 27 A N 0.316 123.132 122.820 -0.007 0.000 1.902 27 A HA -0.174 4.146 4.320 0.001 0.000 0.217 27 A C 1.941 179.534 177.584 0.015 0.000 1.181 27 A CA 1.217 53.262 52.037 0.014 0.000 0.623 27 A CB -0.655 18.373 19.000 0.047 0.000 0.818 27 A HN 0.423 nan 8.150 nan 0.000 0.443 28 L N -0.106 121.121 121.223 0.007 0.000 2.056 28 L HA -0.070 4.271 4.340 0.001 0.000 0.207 28 L C 2.547 179.376 176.870 -0.069 0.000 1.078 28 L CA 2.398 57.223 54.840 -0.025 0.000 0.749 28 L CB -0.551 41.503 42.059 -0.008 0.000 0.901 28 L HN 0.294 nan 8.230 nan 0.000 0.433 29 S N -0.504 115.168 115.700 -0.047 0.000 2.370 29 S HA -0.245 4.226 4.470 0.001 0.000 0.226 29 S C 2.102 176.663 174.600 -0.066 0.000 1.033 29 S CA 1.605 59.772 58.200 -0.055 0.000 1.011 29 S CB -0.420 62.759 63.200 -0.035 0.000 0.852 29 S HN 0.435 nan 8.310 nan 0.000 0.457 30 R N 0.456 120.924 120.500 -0.053 0.000 2.075 30 R HA 0.009 4.350 4.340 0.001 0.000 0.232 30 R C 2.326 178.578 176.300 -0.080 0.000 1.126 30 R CA 0.909 56.970 56.100 -0.066 0.000 0.963 30 R CB -0.377 29.898 30.300 -0.041 0.000 0.858 30 R HN 0.334 nan 8.270 nan 0.000 0.435 31 L N 0.969 122.177 121.223 -0.026 0.000 2.012 31 L HA -0.160 4.181 4.340 0.001 0.000 0.210 31 L C 1.851 178.671 176.870 -0.085 0.000 1.073 31 L CA 1.719 56.568 54.840 0.014 0.000 0.748 31 L CB -0.196 41.891 42.059 0.047 0.000 0.891 31 L HN 0.216 nan 8.230 nan 0.000 0.431 32 L N -1.365 119.789 121.223 -0.116 0.000 2.291 32 L HA -0.113 4.227 4.340 0.001 0.000 0.214 32 L C 2.317 179.100 176.870 -0.144 0.000 1.120 32 L CA 0.793 55.553 54.840 -0.134 0.000 0.799 32 L CB -0.430 41.545 42.059 -0.140 0.000 0.925 32 L HN 0.275 nan 8.230 nan 0.000 0.446 33 I N -1.091 119.391 120.570 -0.148 0.000 2.400 33 I HA -0.138 4.033 4.170 0.001 0.000 0.248 33 I C 2.195 178.165 176.117 -0.245 0.000 1.109 33 I CA 0.634 61.841 61.300 -0.154 0.000 1.425 33 I CB 0.035 37.962 38.000 -0.121 0.000 1.094 33 I HN -0.036 nan 8.210 nan 0.000 0.425 34 V N -0.723 118.972 119.914 -0.364 0.000 2.599 34 V HA -0.110 4.011 4.120 0.001 0.000 0.245 34 V C 0.175 175.669 176.094 -1.000 0.000 1.046 34 V CA 0.971 62.876 62.300 -0.658 0.000 1.065 34 V CB -0.400 30.926 31.823 -0.828 0.000 0.703 34 V HN 0.277 nan 8.190 nan 0.000 0.464 35 Y N 1.041 121.073 120.300 -0.446 0.000 2.836 35 Y HA 0.402 4.952 4.550 0.001 0.000 0.359 35 Y C -1.863 173.417 175.900 -1.034 0.000 1.060 35 Y CA -3.059 54.414 58.100 -1.045 0.000 1.161 35 Y CB 0.267 38.092 38.460 -1.059 0.000 1.225 35 Y HN 0.193 nan 8.280 nan 0.000 0.621 36 P HA -0.093 nan 4.420 nan 0.000 0.242 36 P C 0.707 177.974 177.300 -0.055 0.000 1.197 36 P CA 0.695 63.674 63.100 -0.203 0.000 0.765 36 P CB -0.213 31.446 31.700 -0.068 0.000 0.936 37 W N -1.419 119.945 121.300 0.107 0.000 2.595 37 W HA 0.112 4.773 4.660 0.001 0.000 0.257 37 W C 1.636 178.204 176.519 0.081 0.000 1.267 37 W CA 0.729 58.115 57.345 0.068 0.000 1.300 37 W CB -2.111 27.385 29.460 0.060 0.000 1.120 37 W HN -0.216 nan 8.180 nan 0.000 0.618 38 T N 1.073 115.602 114.554 -0.041 0.000 2.995 38 T HA -0.161 4.190 4.350 0.001 0.000 0.269 38 T C 1.754 176.620 174.700 0.277 0.000 1.091 38 T CA 1.666 63.860 62.100 0.157 0.000 1.128 38 T CB -0.166 68.661 68.868 -0.069 0.000 0.891 38 T HN 0.305 nan 8.240 nan 0.000 0.492 39 Q N 0.606 120.492 119.800 0.144 0.000 2.112 39 Q HA -0.203 4.138 4.340 0.001 0.000 0.206 39 Q C 2.337 178.395 176.000 0.097 0.000 0.987 39 Q CA 1.713 57.603 55.803 0.144 0.000 0.858 39 Q CB -0.239 28.535 28.738 0.059 0.000 0.905 39 Q HN 0.469 nan 8.270 nan 0.000 0.420 40 R N 0.267 120.772 120.500 0.009 0.000 2.139 40 R HA -0.203 4.138 4.340 0.001 0.000 0.243 40 R C 1.721 177.875 176.300 -0.244 0.000 1.145 40 R CA 1.686 57.720 56.100 -0.110 0.000 0.976 40 R CB -0.260 29.960 30.300 -0.133 0.000 0.866 40 R HN 0.397 nan 8.270 nan 0.000 0.449 41 H N -1.051 117.940 119.070 -0.131 0.000 2.495 41 H HA -0.060 4.496 4.556 0.001 0.000 0.287 41 H C 0.301 175.199 175.328 -0.716 0.000 1.033 41 H CA 1.078 56.873 56.048 -0.422 0.000 1.307 41 H CB 0.105 29.514 29.762 -0.589 0.000 1.401 41 H HN 0.282 nan 8.280 nan 0.000 0.555 42 F N -0.350 119.474 119.950 -0.211 0.000 2.850 42 F HA 0.389 4.917 4.527 0.001 0.000 0.306 42 F C 1.515 177.167 175.800 -0.248 0.000 1.162 42 F CA -0.246 57.418 58.000 -0.560 0.000 1.327 42 F CB 0.415 38.860 39.000 -0.924 0.000 0.953 42 F HN -0.012 nan 8.300 nan 0.000 0.507 43 A N 0.038 122.866 122.820 0.013 0.000 2.238 43 A HA 0.330 4.651 4.320 0.001 0.000 0.208 43 A C 2.224 179.897 177.584 0.147 0.000 1.177 43 A CA 0.944 53.032 52.037 0.085 0.000 0.804 43 A CB -0.531 18.495 19.000 0.043 0.000 0.823 43 A HN 0.335 nan 8.150 nan 0.000 0.482 44 A N -1.073 121.872 122.820 0.208 0.000 2.172 44 A HA 0.108 4.429 4.320 0.001 0.000 0.216 44 A C 1.382 179.206 177.584 0.399 0.000 1.154 44 A CA 0.832 53.036 52.037 0.280 0.000 0.701 44 A CB -0.607 18.559 19.000 0.277 0.000 0.789 44 A HN 0.437 nan 8.150 nan 0.000 0.465 45 F N -0.588 119.415 119.950 0.089 0.000 2.743 45 F HA 0.385 4.914 4.527 0.002 0.000 0.297 45 F C 1.506 177.339 175.800 0.054 0.000 1.131 45 F CA 0.276 58.325 58.000 0.083 0.000 1.426 45 F CB -0.315 38.753 39.000 0.114 0.000 1.116 45 F HN 0.382 nan 8.300 nan 0.000 0.583 46 G N -0.779 108.146 108.800 0.208 0.000 2.347 46 G HA2 -0.050 3.911 3.960 0.001 0.000 0.341 46 G HA3 -0.050 3.911 3.960 0.001 0.000 0.341 46 G C -0.283 174.682 174.900 0.109 0.000 1.287 46 G CA -0.652 44.523 45.100 0.125 0.000 0.984 46 G HN 0.007 nan 8.290 nan 0.000 0.526 47 N N -0.916 117.829 118.700 0.074 0.000 2.696 47 N HA -0.153 4.588 4.740 0.001 0.000 0.256 47 N C 0.557 176.105 175.510 0.063 0.000 1.031 47 N CA 1.007 54.093 53.050 0.060 0.000 0.730 47 N CB -0.648 37.865 38.487 0.043 0.000 0.894 47 N HN 0.584 nan 8.380 nan 0.000 0.544 48 L N 0.305 121.562 121.223 0.057 0.000 3.066 48 L HA 0.103 4.444 4.340 0.001 0.000 0.265 48 L C 1.743 178.627 176.870 0.023 0.000 1.232 48 L CA -0.014 54.850 54.840 0.041 0.000 1.031 48 L CB 0.568 42.656 42.059 0.048 0.000 1.379 48 L HN 0.242 nan 8.230 nan 0.000 0.563 49 S N -1.277 114.437 115.700 0.023 0.000 2.522 49 S HA 0.041 4.512 4.470 0.001 0.000 0.227 49 S C 0.740 175.346 174.600 0.009 0.000 0.986 49 S CA 0.359 58.569 58.200 0.018 0.000 0.929 49 S CB -0.040 63.172 63.200 0.019 0.000 0.769 49 S HN 0.466 nan 8.310 nan 0.000 0.529 50 S N -1.155 114.547 115.700 0.004 0.000 2.611 50 S HA 0.484 4.955 4.470 0.001 0.000 0.270 50 S C -3.001 171.593 174.600 -0.010 0.000 1.131 50 S CA -0.973 57.224 58.200 -0.004 0.000 0.826 50 S CB 0.861 64.060 63.200 -0.001 0.000 1.095 50 S HN -0.070 nan 8.310 nan 0.000 0.461 51 P HA -0.108 nan 4.420 nan 0.000 0.216 51 P C 1.715 179.006 177.300 -0.016 0.000 1.154 51 P CA 2.672 65.758 63.100 -0.024 0.000 0.865 51 P CB -0.239 31.444 31.700 -0.028 0.000 0.789 52 A N -0.328 122.486 122.820 -0.010 0.000 1.940 52 A HA -0.164 4.157 4.320 0.001 0.000 0.219 52 A C 2.306 179.891 177.584 0.000 0.000 1.176 52 A CA 2.280 54.314 52.037 -0.005 0.000 0.631 52 A CB -1.554 17.443 19.000 -0.003 0.000 0.814 52 A HN 0.231 nan 8.150 nan 0.000 0.446 53 A N -0.529 122.293 122.820 0.004 0.000 1.970 53 A HA 0.098 4.419 4.320 0.001 0.000 0.216 53 A C 2.076 179.670 177.584 0.016 0.000 1.170 53 A CA 1.161 53.205 52.037 0.012 0.000 0.645 53 A CB -0.464 18.546 19.000 0.016 0.000 0.816 53 A HN 0.483 nan 8.150 nan 0.000 0.447 54 I N 0.345 120.919 120.570 0.007 0.000 2.163 54 I HA -0.248 3.923 4.170 0.001 0.000 0.240 54 I C 1.936 178.058 176.117 0.008 0.000 1.081 54 I CA 1.195 62.499 61.300 0.006 0.000 1.353 54 I CB -0.453 37.537 38.000 -0.017 0.000 1.054 54 I HN 0.303 nan 8.210 nan 0.000 0.407 55 N N 1.046 119.746 118.700 -0.001 0.000 2.289 55 N HA -0.118 4.623 4.740 0.001 0.000 0.184 55 N C 1.740 177.254 175.510 0.007 0.000 1.016 55 N CA 1.604 54.654 53.050 -0.001 0.000 0.872 55 N CB -0.458 38.024 38.487 -0.008 0.000 0.973 55 N HN 0.453 nan 8.380 nan 0.000 0.433 56 G N 0.042 108.848 108.800 0.010 0.000 2.939 56 G HA2 -0.099 3.862 3.960 0.001 0.000 0.210 56 G HA3 -0.099 3.862 3.960 0.001 0.000 0.210 56 G C 0.574 175.484 174.900 0.018 0.000 1.160 56 G CA -0.270 44.837 45.100 0.011 0.000 0.770 56 G HN 0.160 nan 8.290 nan 0.000 0.543 57 N N 1.371 120.087 118.700 0.028 0.000 2.431 57 N HA 0.138 4.879 4.740 0.001 0.000 0.265 57 N C -1.377 174.155 175.510 0.037 0.000 1.184 57 N CA -1.677 51.396 53.050 0.038 0.000 0.943 57 N CB 2.077 40.604 38.487 0.065 0.000 1.080 57 N HN -0.067 nan 8.380 nan 0.000 0.477 58 P HA -0.084 nan 4.420 nan 0.000 0.220 58 P C 0.945 178.254 177.300 0.015 0.000 1.148 58 P CA 1.145 64.253 63.100 0.013 0.000 0.803 58 P CB 0.513 32.205 31.700 -0.014 0.000 0.782 59 K N -0.416 119.954 120.400 -0.049 0.000 2.137 59 K HA -0.004 4.317 4.320 0.001 0.000 0.202 59 K C 1.935 178.535 176.600 -0.000 0.000 1.052 59 K CA 0.484 56.655 56.287 -0.193 0.000 0.961 59 K CB -0.291 31.866 32.500 -0.570 0.000 0.741 59 K HN -0.142 nan 8.250 nan 0.000 0.452 60 V N 1.398 121.416 119.914 0.174 0.000 2.255 60 V HA -0.298 3.823 4.120 0.001 0.000 0.247 60 V C 2.336 178.540 176.094 0.182 0.000 1.051 60 V CA 2.193 64.646 62.300 0.254 0.000 1.018 60 V CB -0.617 31.290 31.823 0.140 0.000 0.641 60 V HN 0.431 nan 8.190 nan 0.000 0.445 61 A N -1.134 121.758 122.820 0.119 0.000 1.877 61 A HA -0.306 4.014 4.320 0.001 0.000 0.216 61 A C 2.262 179.906 177.584 0.100 0.000 1.186 61 A CA 2.094 54.184 52.037 0.087 0.000 0.620 61 A CB -0.977 18.063 19.000 0.066 0.000 0.822 61 A HN 0.716 nan 8.150 nan 0.000 0.443 62 H N -1.707 117.394 119.070 0.052 0.000 2.353 62 H HA -0.220 4.337 4.556 0.001 0.000 0.300 62 H C 2.090 177.476 175.328 0.097 0.000 1.090 62 H CA 2.271 58.349 56.048 0.050 0.000 1.327 62 H CB -0.142 29.630 29.762 0.017 0.000 1.383 62 H HN 0.733 nan 8.280 nan 0.000 0.508 63 H N -0.273 118.867 119.070 0.117 0.000 2.428 63 H HA 0.016 4.573 4.556 0.001 0.000 0.296 63 H C 2.343 177.732 175.328 0.102 0.000 1.062 63 H CA 1.335 57.483 56.048 0.166 0.000 1.350 63 H CB -0.377 29.650 29.762 0.441 0.000 1.403 63 H HN 0.436 nan 8.280 nan 0.000 0.533 64 G N 0.672 109.494 108.800 0.037 0.000 2.440 64 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 64 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 64 G C 1.659 176.523 174.900 -0.060 0.000 1.154 64 G CA 0.626 45.718 45.100 -0.013 0.000 0.767 64 G HN 0.338 nan 8.290 nan 0.000 0.552 65 K N -0.135 120.213 120.400 -0.088 0.000 2.063 65 K HA -0.070 4.251 4.320 0.001 0.000 0.208 65 K C 2.640 179.169 176.600 -0.117 0.000 1.048 65 K CA 1.304 57.530 56.287 -0.101 0.000 0.928 65 K CB -0.366 32.039 32.500 -0.159 0.000 0.713 65 K HN 0.252 nan 8.250 nan 0.000 0.442 66 V N 0.956 120.733 119.914 -0.228 0.000 2.358 66 V HA -0.215 3.905 4.120 0.001 0.000 0.246 66 V C 2.341 178.345 176.094 -0.150 0.000 1.047 66 V CA 1.364 63.544 62.300 -0.201 0.000 1.035 66 V CB -0.288 31.402 31.823 -0.221 0.000 0.658 66 V HN 0.074 nan 8.190 nan 0.000 0.452 67 V N -0.312 119.470 119.914 -0.221 0.000 2.282 67 V HA -0.345 3.776 4.120 0.001 0.000 0.249 67 V C 2.538 178.679 176.094 0.078 0.000 1.057 67 V CA 2.166 64.430 62.300 -0.059 0.000 1.032 67 V CB -0.685 31.126 31.823 -0.019 0.000 0.645 67 V HN 0.429 nan 8.190 nan 0.000 0.447 68 M N 0.396 120.070 119.600 0.122 0.000 2.213 68 M HA -0.084 4.397 4.480 0.001 0.000 0.263 68 M C 2.336 178.853 176.300 0.362 0.000 1.062 68 M CA 1.961 57.447 55.300 0.310 0.000 1.105 68 M CB -1.852 30.907 32.600 0.265 0.000 1.385 68 M HN 0.474 nan 8.290 nan 0.000 0.417 69 G N 0.181 109.093 108.800 0.185 0.000 2.422 69 G HA2 -0.125 3.836 3.960 0.001 0.000 0.218 69 G HA3 -0.125 3.836 3.960 0.001 0.000 0.218 69 G C 1.605 176.542 174.900 0.062 0.000 1.146 69 G CA 1.042 46.214 45.100 0.119 0.000 0.769 69 G HN 0.543 nan 8.290 nan 0.000 0.547 70 G N 0.858 109.682 108.800 0.040 0.000 2.440 70 G HA2 -0.163 3.798 3.960 0.001 0.000 0.218 70 G HA3 -0.163 3.798 3.960 0.001 0.000 0.218 70 G C 1.767 176.758 174.900 0.152 0.000 1.154 70 G CA 0.778 45.883 45.100 0.009 0.000 0.767 70 G HN 0.417 nan 8.290 nan 0.000 0.552 71 L N 0.278 121.608 121.223 0.178 0.000 2.027 71 L HA -0.045 4.296 4.340 0.001 0.000 0.206 71 L C 2.785 179.588 176.870 -0.112 0.000 1.074 71 L CA 1.736 56.687 54.840 0.185 0.000 0.745 71 L CB -0.678 41.596 42.059 0.358 0.000 0.898 71 L HN 0.425 nan 8.230 nan 0.000 0.433 72 E N 1.007 121.000 120.200 -0.345 0.000 2.130 72 E HA -0.312 4.038 4.350 0.001 0.000 0.196 72 E C 2.277 178.715 176.600 -0.269 0.000 0.998 72 E CA 1.657 57.649 56.400 -0.680 0.000 0.806 72 E CB -0.113 29.319 29.700 -0.447 0.000 0.738 72 E HN 0.276 nan 8.360 nan 0.000 0.459 73 R N -0.096 120.361 120.500 -0.070 0.000 2.096 73 R HA -0.087 4.254 4.340 0.001 0.000 0.235 73 R C 2.163 178.506 176.300 0.072 0.000 1.127 73 R CA 1.342 57.452 56.100 0.016 0.000 0.968 73 R CB -0.340 29.987 30.300 0.046 0.000 0.861 73 R HN 0.272 nan 8.270 nan 0.000 0.440 74 A N 0.935 123.831 122.820 0.127 0.000 2.014 74 A HA -0.028 4.293 4.320 0.001 0.000 0.218 74 A C 1.983 179.609 177.584 0.069 0.000 1.163 74 A CA 0.667 52.742 52.037 0.063 0.000 0.652 74 A CB -0.229 18.705 19.000 -0.110 0.000 0.808 74 A HN 0.260 nan 8.150 nan 0.000 0.449 75 I N 0.306 120.834 120.570 -0.070 0.000 2.163 75 I HA -0.203 3.968 4.170 0.001 0.000 0.240 75 I C 2.007 178.011 176.117 -0.188 0.000 1.081 75 I CA 1.603 62.743 61.300 -0.268 0.000 1.353 75 I CB -1.145 36.505 38.000 -0.582 0.000 1.054 75 I HN 0.356 nan 8.210 nan 0.000 0.407 76 K N 0.643 120.954 120.400 -0.147 0.000 2.442 76 K HA -0.055 4.266 4.320 0.001 0.000 0.198 76 K C 0.639 177.206 176.600 -0.056 0.000 1.042 76 K CA 0.662 56.893 56.287 -0.093 0.000 0.958 76 K CB -0.049 32.408 32.500 -0.072 0.000 0.766 76 K HN 0.419 nan 8.250 nan 0.000 0.474 77 N N 0.227 118.902 118.700 -0.041 0.000 2.433 77 N HA 0.158 4.899 4.740 0.001 0.000 0.270 77 N C 0.574 176.084 175.510 -0.001 0.000 1.354 77 N CA -0.046 52.996 53.050 -0.014 0.000 0.889 77 N CB 0.594 39.084 38.487 0.005 0.000 1.285 77 N HN 0.099 nan 8.380 nan 0.000 0.503 78 M N 0.194 119.774 119.600 -0.032 0.000 2.337 78 M HA -0.148 4.333 4.480 0.001 0.000 0.261 78 M C 0.621 177.050 176.300 0.215 0.000 1.067 78 M CA 1.569 56.859 55.300 -0.017 0.000 1.074 78 M CB -0.009 32.388 32.600 -0.338 0.000 1.395 78 M HN 0.092 nan 8.290 nan 0.000 0.431 79 D N -0.734 119.757 120.400 0.151 0.000 2.327 79 D HA -0.012 4.629 4.640 0.001 0.000 0.205 79 D C 0.518 176.878 176.300 0.101 0.000 0.989 79 D CA 0.702 54.816 54.000 0.191 0.000 0.873 79 D CB -0.051 40.830 40.800 0.135 0.000 0.955 79 D HN 0.242 nan 8.370 nan 0.000 0.515 80 N N 0.681 119.413 118.700 0.054 0.000 2.696 80 N HA 0.191 4.932 4.740 0.001 0.000 0.308 80 N C 0.744 176.237 175.510 -0.028 0.000 1.915 80 N CA -0.106 52.947 53.050 0.005 0.000 0.906 80 N CB 0.055 38.541 38.487 -0.002 0.000 1.284 80 N HN -0.031 nan 8.380 nan 0.000 0.488 81 I N -0.058 120.481 120.570 -0.051 0.000 2.286 81 I HA -0.149 4.022 4.170 0.001 0.000 0.245 81 I C 2.381 178.385 176.117 -0.188 0.000 1.104 81 I CA 0.671 61.880 61.300 -0.151 0.000 1.397 81 I CB 0.026 37.875 38.000 -0.252 0.000 1.072 81 I HN 0.331 nan 8.210 nan 0.000 0.417 82 K N 1.885 122.170 120.400 -0.191 0.000 2.113 82 K HA -0.234 4.087 4.320 0.001 0.000 0.208 82 K C 2.019 178.492 176.600 -0.210 0.000 1.047 82 K CA 1.876 58.000 56.287 -0.271 0.000 0.928 82 K CB -0.076 32.208 32.500 -0.359 0.000 0.716 82 K HN 0.329 nan 8.250 nan 0.000 0.446 83 A N 0.871 123.613 122.820 -0.129 0.000 1.930 83 A HA 0.099 4.420 4.320 0.001 0.000 0.215 83 A C 2.306 179.884 177.584 -0.010 0.000 1.176 83 A CA 1.284 53.272 52.037 -0.082 0.000 0.632 83 A CB -0.510 18.452 19.000 -0.063 0.000 0.819 83 A HN 0.455 nan 8.150 nan 0.000 0.445 84 A N -1.872 120.973 122.820 0.041 0.000 2.019 84 A HA -0.078 4.243 4.320 0.001 0.000 0.219 84 A C 1.771 179.478 177.584 0.205 0.000 1.164 84 A CA 1.433 53.543 52.037 0.123 0.000 0.644 84 A CB -0.574 18.524 19.000 0.163 0.000 0.805 84 A HN 0.553 nan 8.150 nan 0.000 0.449 85 Y N 0.271 120.519 120.300 -0.086 0.000 2.458 85 Y HA 0.045 4.595 4.550 0.002 0.000 0.256 85 Y C 2.546 178.413 175.900 -0.054 0.000 1.159 85 Y CA -0.124 57.932 58.100 -0.074 0.000 1.261 85 Y CB -0.195 38.207 38.460 -0.097 0.000 1.119 85 Y HN 0.445 nan 8.280 nan 0.000 0.524 86 S N -1.259 114.470 115.700 0.049 0.000 2.374 86 S HA -0.242 4.228 4.470 0.001 0.000 0.227 86 S C 2.120 176.728 174.600 0.014 0.000 1.037 86 S CA 1.858 60.065 58.200 0.011 0.000 1.024 86 S CB -0.732 62.450 63.200 -0.029 0.000 0.861 86 S HN 0.346 nan 8.310 nan 0.000 0.456 87 S N 2.415 118.108 115.700 -0.012 0.000 2.368 87 S HA 0.135 4.605 4.470 0.001 0.000 0.224 87 S C 1.876 176.459 174.600 -0.028 0.000 1.029 87 S CA 1.085 59.271 58.200 -0.023 0.000 0.988 87 S CB -0.643 62.535 63.200 -0.038 0.000 0.838 87 S HN 0.383 nan 8.310 nan 0.000 0.462 88 L N 1.272 122.459 121.223 -0.059 0.000 1.990 88 L HA -0.184 4.157 4.340 0.001 0.000 0.213 88 L C 2.840 179.764 176.870 0.090 0.000 1.072 88 L CA 1.502 56.322 54.840 -0.034 0.000 0.755 88 L CB -0.859 41.044 42.059 -0.260 0.000 0.889 88 L HN 0.358 nan 8.230 nan 0.000 0.432 89 S N -0.322 115.420 115.700 0.069 0.000 2.378 89 S HA -0.217 4.254 4.470 0.001 0.000 0.229 89 S C 1.916 176.561 174.600 0.076 0.000 1.052 89 S CA 1.974 60.234 58.200 0.099 0.000 1.084 89 S CB -0.276 63.038 63.200 0.190 0.000 0.950 89 S HN 0.227 nan 8.310 nan 0.000 0.440 90 V N 2.075 122.012 119.914 0.038 0.000 2.343 90 V HA -0.177 3.943 4.120 0.001 0.000 0.247 90 V C 2.454 178.526 176.094 -0.038 0.000 1.051 90 V CA 2.226 64.526 62.300 -0.000 0.000 1.036 90 V CB -0.669 31.148 31.823 -0.010 0.000 0.654 90 V HN 0.596 nan 8.190 nan 0.000 0.451 91 M N -0.542 119.025 119.600 -0.054 0.000 2.175 91 M HA -0.197 4.284 4.480 0.001 0.000 0.264 91 M C 2.194 178.374 176.300 -0.200 0.000 1.063 91 M CA 2.047 57.262 55.300 -0.141 0.000 1.119 91 M CB -0.260 32.230 32.600 -0.183 0.000 1.377 91 M HN 0.449 nan 8.290 nan 0.000 0.415 92 H N -0.667 118.389 119.070 -0.023 0.000 2.415 92 H HA 0.029 4.586 4.556 0.002 0.000 0.297 92 H C 2.165 177.536 175.328 0.071 0.000 1.048 92 H CA 1.679 57.759 56.048 0.054 0.000 1.365 92 H CB 0.053 29.889 29.762 0.124 0.000 1.421 92 H HN 0.396 nan 8.280 nan 0.000 0.533 93 S N 0.493 116.277 115.700 0.139 0.000 2.341 93 S HA -0.153 4.318 4.470 0.001 0.000 0.204 93 S C 1.859 176.363 174.600 -0.160 0.000 1.038 93 S CA 0.937 59.158 58.200 0.035 0.000 1.013 93 S CB -0.405 62.803 63.200 0.014 0.000 0.994 93 S HN 0.406 nan 8.310 nan 0.000 0.430 94 E N 0.826 120.935 120.200 -0.152 0.000 2.409 94 E HA -0.061 4.290 4.350 0.001 0.000 0.198 94 E C 1.890 178.265 176.600 -0.374 0.000 1.024 94 E CA 0.618 56.886 56.400 -0.221 0.000 0.861 94 E CB 0.136 29.787 29.700 -0.082 0.000 0.788 94 E HN 0.361 nan 8.360 nan 0.000 0.521 95 K N -0.354 119.845 120.400 -0.334 0.000 2.362 95 K HA 0.065 4.386 4.320 0.001 0.000 0.203 95 K C 1.790 178.253 176.600 -0.229 0.000 1.198 95 K CA -0.023 56.116 56.287 -0.247 0.000 0.908 95 K CB 0.159 32.574 32.500 -0.141 0.000 1.236 95 K HN 0.082 nan 8.250 nan 0.000 0.487 96 L N 0.545 121.651 121.223 -0.197 0.000 2.341 96 L HA 0.086 4.427 4.340 0.001 0.000 0.214 96 L C -0.158 176.731 176.870 0.032 0.000 1.115 96 L CA 0.474 55.263 54.840 -0.084 0.000 0.820 96 L CB -0.444 41.542 42.059 -0.122 0.000 0.944 96 L HN 0.351 nan 8.230 nan 0.000 0.452 97 H N -1.240 117.856 119.070 0.043 0.000 2.604 97 H HA -0.119 4.438 4.556 0.001 0.000 0.321 97 H C -0.397 174.959 175.328 0.047 0.000 1.132 97 H CA -0.255 55.824 56.048 0.052 0.000 1.129 97 H CB -1.625 28.168 29.762 0.051 0.000 1.526 97 H HN 0.001 nan 8.280 nan 0.000 0.415 98 V N 1.318 121.255 119.914 0.040 0.000 2.427 98 V HA -0.019 4.101 4.120 0.001 0.000 0.268 98 V C 1.038 177.019 176.094 -0.189 0.000 1.046 98 V CA -0.245 61.948 62.300 -0.178 0.000 0.970 98 V CB 1.194 32.889 31.823 -0.213 0.000 1.001 98 V HN 0.488 nan 8.190 nan 0.000 0.476 99 D N 8.427 128.749 120.400 -0.129 0.000 2.450 99 D HA 0.035 4.676 4.640 0.001 0.000 0.247 99 D C -1.261 174.782 176.300 -0.428 0.000 1.162 99 D CA -1.212 52.689 54.000 -0.165 0.000 0.879 99 D CB 1.891 42.645 40.800 -0.075 0.000 1.163 99 D HN 0.277 nan 8.370 nan 0.000 0.472 100 P HA -0.178 nan 4.420 nan 0.000 0.218 100 P C 0.857 177.896 177.300 -0.436 0.000 1.146 100 P CA 0.840 63.600 63.100 -0.566 0.000 0.820 100 P CB 0.322 31.963 31.700 -0.097 0.000 0.778 101 D N -0.766 119.480 120.400 -0.258 0.000 2.264 101 D HA -0.109 4.532 4.640 0.001 0.000 0.208 101 D C 1.651 177.861 176.300 -0.150 0.000 0.966 101 D CA 0.674 54.589 54.000 -0.143 0.000 0.864 101 D CB -0.497 40.252 40.800 -0.086 0.000 0.933 101 D HN 0.040 nan 8.370 nan 0.000 0.499 102 N N -0.268 118.288 118.700 -0.241 0.000 2.244 102 N HA -0.133 4.607 4.740 0.001 0.000 0.183 102 N C 1.515 176.958 175.510 -0.111 0.000 1.016 102 N CA 0.605 53.554 53.050 -0.167 0.000 0.866 102 N CB -0.326 38.084 38.487 -0.129 0.000 0.980 102 N HN 0.274 nan 8.380 nan 0.000 0.430 103 F N 1.487 121.422 119.950 -0.024 0.000 2.234 103 F HA 0.001 4.529 4.527 0.001 0.000 0.299 103 F C 2.516 178.294 175.800 -0.037 0.000 1.087 103 F CA 0.404 58.377 58.000 -0.045 0.000 1.340 103 F CB -0.725 38.230 39.000 -0.075 0.000 1.031 103 F HN 0.021 nan 8.300 nan 0.000 0.500 104 R N 0.850 121.402 120.500 0.086 0.000 2.092 104 R HA -0.081 4.260 4.340 0.001 0.000 0.231 104 R C 1.880 178.188 176.300 0.013 0.000 1.119 104 R CA 1.200 57.323 56.100 0.038 0.000 0.970 104 R CB -0.493 29.811 30.300 0.006 0.000 0.864 104 R HN 0.316 nan 8.270 nan 0.000 0.440 105 L N 0.245 121.444 121.223 -0.040 0.000 2.072 105 L HA -0.116 4.225 4.340 0.001 0.000 0.205 105 L C 2.519 179.412 176.870 0.039 0.000 1.079 105 L CA 0.957 55.729 54.840 -0.113 0.000 0.752 105 L CB -0.508 41.346 42.059 -0.342 0.000 0.906 105 L HN 0.316 nan 8.230 nan 0.000 0.436 106 L N -0.049 121.221 121.223 0.078 0.000 1.994 106 L HA -0.213 4.128 4.340 0.001 0.000 0.208 106 L C 2.836 179.777 176.870 0.119 0.000 1.071 106 L CA 1.532 56.445 54.840 0.121 0.000 0.745 106 L CB -0.381 41.769 42.059 0.151 0.000 0.892 106 L HN 0.257 nan 8.230 nan 0.000 0.431 107 A N -0.053 122.828 122.820 0.101 0.000 1.892 107 A HA -0.304 4.017 4.320 0.001 0.000 0.218 107 A C 1.792 179.447 177.584 0.117 0.000 1.188 107 A CA 2.289 54.373 52.037 0.079 0.000 0.631 107 A CB -0.761 18.253 19.000 0.024 0.000 0.822 107 A HN 0.510 nan 8.150 nan 0.000 0.447 108 D N -0.645 119.821 120.400 0.109 0.000 2.117 108 D HA -0.119 4.522 4.640 0.001 0.000 0.197 108 D C 1.992 178.379 176.300 0.144 0.000 0.987 108 D CA 1.438 55.518 54.000 0.134 0.000 0.829 108 D CB -0.673 40.202 40.800 0.125 0.000 0.961 108 D HN 0.480 nan 8.370 nan 0.000 0.460 109 C N 0.386 119.771 119.300 0.142 0.000 2.457 109 C HA 0.030 4.491 4.460 0.001 0.000 0.278 109 C C 2.810 177.853 174.990 0.089 0.000 1.309 109 C CA -0.273 58.813 59.018 0.113 0.000 1.735 109 C CB -0.846 26.961 27.740 0.112 0.000 1.992 109 C HN 0.331 nan 8.230 nan 0.000 0.493 110 I N 1.026 121.676 120.570 0.132 0.000 2.099 110 I HA -0.253 3.918 4.170 0.001 0.000 0.239 110 I C 2.594 178.813 176.117 0.169 0.000 1.066 110 I CA 1.927 63.330 61.300 0.172 0.000 1.324 110 I CB -1.212 36.964 38.000 0.293 0.000 1.037 110 I HN 0.288 nan 8.210 nan 0.000 0.401 111 T N 0.810 115.535 114.554 0.286 0.000 2.653 111 T HA -0.182 4.168 4.350 0.001 0.000 0.268 111 T C 2.016 176.662 174.700 -0.090 0.000 1.035 111 T CA 1.639 63.888 62.100 0.248 0.000 1.154 111 T CB -0.442 68.643 68.868 0.363 0.000 0.862 111 T HN 0.113 nan 8.240 nan 0.000 0.441 112 V N 0.757 120.660 119.914 -0.018 0.000 2.287 112 V HA -0.227 3.894 4.120 0.001 0.000 0.248 112 V C 2.812 178.803 176.094 -0.171 0.000 1.053 112 V CA 1.648 63.905 62.300 -0.072 0.000 1.027 112 V CB -0.703 31.118 31.823 -0.003 0.000 0.646 112 V HN 0.631 nan 8.190 nan 0.000 0.447 113 C N -1.066 118.142 119.300 -0.153 0.000 2.435 113 C HA -0.049 4.412 4.460 0.001 0.000 0.279 113 C C 2.686 177.457 174.990 -0.366 0.000 1.321 113 C CA 0.431 59.336 59.018 -0.189 0.000 1.752 113 C CB -0.761 26.909 27.740 -0.118 0.000 1.959 113 C HN 0.436 nan 8.230 nan 0.000 0.500 114 V N 1.687 121.282 119.914 -0.532 0.000 2.223 114 V HA -0.234 3.887 4.120 0.001 0.000 0.244 114 V C 2.803 178.208 176.094 -1.148 0.000 1.045 114 V CA 2.329 64.021 62.300 -1.015 0.000 1.000 114 V CB -1.460 29.651 31.823 -1.186 0.000 0.635 114 V HN 0.555 nan 8.190 nan 0.000 0.445 115 A N -0.502 121.627 122.820 -1.152 0.000 1.896 115 A HA -0.383 3.938 4.320 0.001 0.000 0.220 115 A C 2.247 179.633 177.584 -0.329 0.000 1.206 115 A CA 2.980 54.542 52.037 -0.792 0.000 0.647 115 A CB -0.694 18.019 19.000 -0.478 0.000 0.828 115 A HN 0.527 nan 8.150 nan 0.000 0.455 116 M N -1.748 117.694 119.600 -0.263 0.000 2.108 116 M HA -0.182 4.299 4.480 0.001 0.000 0.261 116 M C 2.266 178.516 176.300 -0.083 0.000 1.066 116 M CA 2.175 57.397 55.300 -0.130 0.000 1.107 116 M CB -0.186 32.347 32.600 -0.110 0.000 1.356 116 M HN 0.415 nan 8.290 nan 0.000 0.406 117 K N -0.049 120.274 120.400 -0.129 0.000 2.103 117 K HA -0.065 4.256 4.320 0.001 0.000 0.204 117 K C 1.296 178.082 176.600 0.309 0.000 1.052 117 K CA 1.440 57.759 56.287 0.053 0.000 0.945 117 K CB 0.041 32.571 32.500 0.049 0.000 0.722 117 K HN 0.140 nan 8.250 nan 0.000 0.443 118 F N -0.213 119.663 119.950 -0.123 0.000 2.582 118 F HA 0.387 4.915 4.527 0.002 0.000 0.290 118 F C 1.382 177.173 175.800 -0.014 0.000 1.115 118 F CA 0.267 58.226 58.000 -0.067 0.000 1.445 118 F CB -0.610 38.358 39.000 -0.053 0.000 1.126 118 F HN 0.204 nan 8.300 nan 0.000 0.574 119 G N 1.102 110.020 108.800 0.195 0.000 2.796 119 G HA2 -0.227 3.734 3.960 0.001 0.000 0.226 119 G HA3 -0.227 3.734 3.960 0.001 0.000 0.226 119 G C -2.004 173.000 174.900 0.173 0.000 1.381 119 G CA -0.408 44.771 45.100 0.132 0.000 0.867 119 G HN 0.074 nan 8.290 nan 0.000 0.552 120 P HA 0.039 nan 4.420 nan 0.000 0.220 120 P C 1.885 179.242 177.300 0.095 0.000 1.148 120 P CA 1.935 65.103 63.100 0.113 0.000 0.803 120 P CB 0.063 31.806 31.700 0.073 0.000 0.782 121 S N -1.134 114.614 115.700 0.081 0.000 2.439 121 S HA 0.115 4.585 4.470 0.001 0.000 0.224 121 S C 1.914 176.547 174.600 0.055 0.000 1.029 121 S CA 0.922 59.152 58.200 0.050 0.000 0.946 121 S CB -0.452 62.763 63.200 0.026 0.000 0.797 121 S HN 0.132 nan 8.310 nan 0.000 0.504 122 A N -0.134 122.745 122.820 0.098 0.000 2.063 122 A HA 0.379 4.700 4.320 0.001 0.000 0.211 122 A C 0.620 178.362 177.584 0.263 0.000 1.177 122 A CA 0.107 52.217 52.037 0.122 0.000 0.759 122 A CB -0.137 18.897 19.000 0.056 0.000 0.857 122 A HN 0.409 nan 8.150 nan 0.000 0.468 123 F N 1.918 121.940 119.950 0.120 0.000 2.441 123 F HA 0.392 4.920 4.527 0.001 0.000 0.337 123 F C 0.411 176.245 175.800 0.055 0.000 1.182 123 F CA -0.403 57.648 58.000 0.085 0.000 1.279 123 F CB -0.046 38.973 39.000 0.032 0.000 1.614 123 F HN -0.087 nan 8.300 nan 0.000 0.574 124 T N 4.348 118.815 114.554 -0.145 0.000 2.899 124 T HA 0.118 4.469 4.350 0.001 0.000 0.295 124 T C -1.345 173.207 174.700 -0.246 0.000 1.033 124 T CA -1.035 60.989 62.100 -0.126 0.000 1.084 124 T CB 1.469 70.302 68.868 -0.057 0.000 0.979 124 T HN 0.219 nan 8.240 nan 0.000 0.532 125 P HA -0.105 nan 4.420 nan 0.000 0.217 125 P C 0.521 177.749 177.300 -0.119 0.000 1.151 125 P CA 1.234 64.260 63.100 -0.125 0.000 0.849 125 P CB 0.122 31.794 31.700 -0.048 0.000 0.787 126 D N -1.671 118.679 120.400 -0.083 0.000 2.234 126 D HA -0.070 4.571 4.640 0.001 0.000 0.205 126 D C 1.839 178.120 176.300 -0.032 0.000 0.962 126 D CA 0.490 54.471 54.000 -0.033 0.000 0.855 126 D CB -0.741 40.054 40.800 -0.009 0.000 0.951 126 D HN -0.017 nan 8.370 nan 0.000 0.500 127 V N 0.680 120.534 119.914 -0.099 0.000 2.307 127 V HA -0.254 3.867 4.120 0.001 0.000 0.245 127 V C 2.494 178.511 176.094 -0.128 0.000 1.045 127 V CA 1.616 63.858 62.300 -0.097 0.000 1.024 127 V CB -0.564 31.180 31.823 -0.132 0.000 0.651 127 V HN 0.192 nan 8.190 nan 0.000 0.449 128 Q N -0.098 119.430 119.800 -0.454 0.000 2.152 128 Q HA -0.298 4.043 4.340 0.001 0.000 0.206 128 Q C 2.346 178.390 176.000 0.073 0.000 0.985 128 Q CA 2.201 57.831 55.803 -0.290 0.000 0.863 128 Q CB -0.187 28.302 28.738 -0.414 0.000 0.904 128 Q HN 0.752 nan 8.270 nan 0.000 0.422 129 E N -0.664 119.553 120.200 0.029 0.000 2.085 129 E HA -0.233 4.118 4.350 0.001 0.000 0.194 129 E C 1.607 178.312 176.600 0.174 0.000 0.994 129 E CA 1.271 57.727 56.400 0.093 0.000 0.801 129 E CB -0.083 29.653 29.700 0.060 0.000 0.743 129 E HN 0.464 nan 8.360 nan 0.000 0.453 130 A N 1.167 124.118 122.820 0.218 0.000 1.911 130 A HA -0.093 4.227 4.320 0.001 0.000 0.212 130 A C 2.000 179.842 177.584 0.430 0.000 1.189 130 A CA 0.549 52.771 52.037 0.308 0.000 0.639 130 A CB -1.191 17.958 19.000 0.249 0.000 0.839 130 A HN 0.673 nan 8.150 nan 0.000 0.449 131 W N 0.833 122.252 121.300 0.199 0.000 2.318 131 W HA -0.318 4.343 4.660 0.001 0.000 0.313 131 W C 2.134 178.847 176.519 0.323 0.000 1.221 131 W CA 2.363 59.870 57.345 0.271 0.000 1.266 131 W CB -0.085 29.552 29.460 0.296 0.000 1.150 131 W HN 0.487 nan 8.180 nan 0.000 0.496 132 Q N 1.165 121.138 119.800 0.289 0.000 2.079 132 Q HA -0.237 4.104 4.340 0.001 0.000 0.200 132 Q C 2.293 178.346 176.000 0.088 0.000 0.974 132 Q CA 2.479 58.347 55.803 0.109 0.000 0.840 132 Q CB -0.712 28.117 28.738 0.151 0.000 0.898 132 Q HN 0.255 nan 8.270 nan 0.000 0.430 133 K N -0.952 119.551 120.400 0.171 0.000 2.103 133 K HA -0.197 4.123 4.320 0.001 0.000 0.207 133 K C 1.865 178.606 176.600 0.236 0.000 1.048 133 K CA 1.384 57.760 56.287 0.148 0.000 0.930 133 K CB -0.383 32.216 32.500 0.164 0.000 0.716 133 K HN 0.301 nan 8.250 nan 0.000 0.444 134 F N 1.536 121.615 119.950 0.215 0.000 2.060 134 F HA -0.111 4.417 4.527 0.001 0.000 0.295 134 F C 1.666 177.405 175.800 -0.102 0.000 1.120 134 F CA 1.398 59.500 58.000 0.170 0.000 1.205 134 F CB -0.353 38.626 39.000 -0.034 0.000 0.986 134 F HN -0.067 nan 8.300 nan 0.000 0.470 135 L N 0.124 121.156 121.223 -0.319 0.000 2.187 135 L HA -0.196 4.145 4.340 0.001 0.000 0.213 135 L C 2.632 179.326 176.870 -0.293 0.000 1.100 135 L CA 1.047 55.628 54.840 -0.432 0.000 0.765 135 L CB -1.099 40.721 42.059 -0.399 0.000 0.904 135 L HN 0.304 nan 8.230 nan 0.000 0.437 136 A N -0.659 122.051 122.820 -0.183 0.000 2.016 136 A HA -0.048 4.273 4.320 0.001 0.000 0.217 136 A C 2.279 179.768 177.584 -0.159 0.000 1.162 136 A CA 1.033 52.995 52.037 -0.124 0.000 0.662 136 A CB -0.434 18.527 19.000 -0.065 0.000 0.812 136 A HN 0.188 nan 8.150 nan 0.000 0.450 137 V N -0.592 119.195 119.914 -0.212 0.000 2.453 137 V HA -0.175 3.946 4.120 0.001 0.000 0.247 137 V C 2.509 178.396 176.094 -0.346 0.000 1.048 137 V CA 1.762 63.927 62.300 -0.226 0.000 1.049 137 V CB -0.628 31.106 31.823 -0.148 0.000 0.672 137 V HN 0.347 nan 8.190 nan 0.000 0.457 138 V N -0.435 119.171 119.914 -0.514 0.000 2.307 138 V HA -0.199 3.922 4.120 0.001 0.000 0.245 138 V C 2.445 178.333 176.094 -0.343 0.000 1.045 138 V CA 1.828 63.775 62.300 -0.589 0.000 1.024 138 V CB -0.226 31.225 31.823 -0.621 0.000 0.651 138 V HN 0.385 nan 8.190 nan 0.000 0.449 139 V N 0.075 119.849 119.914 -0.234 0.000 2.343 139 V HA -0.261 3.860 4.120 0.001 0.000 0.247 139 V C 2.673 178.723 176.094 -0.073 0.000 1.051 139 V CA 1.993 64.225 62.300 -0.114 0.000 1.036 139 V CB -0.945 30.867 31.823 -0.019 0.000 0.654 139 V HN 0.566 nan 8.190 nan 0.000 0.451 140 A N 0.121 122.897 122.820 -0.073 0.000 1.851 140 A HA -0.210 4.111 4.320 0.001 0.000 0.216 140 A C 2.381 179.992 177.584 0.046 0.000 1.195 140 A CA 2.348 54.373 52.037 -0.020 0.000 0.622 140 A CB -1.014 17.983 19.000 -0.005 0.000 0.831 140 A HN 0.632 nan 8.150 nan 0.000 0.444 141 A N -1.119 121.736 122.820 0.060 0.000 2.125 141 A HA 0.100 4.420 4.320 0.001 0.000 0.219 141 A C 2.099 179.823 177.584 0.235 0.000 1.156 141 A CA 1.255 53.435 52.037 0.238 0.000 0.671 141 A CB -0.424 18.478 19.000 -0.163 0.000 0.794 141 A HN 0.501 nan 8.150 nan 0.000 0.459 142 L N -1.427 119.773 121.223 -0.039 0.000 2.071 142 L HA 0.018 4.358 4.340 0.001 0.000 0.201 142 L C 0.645 177.358 176.870 -0.262 0.000 1.076 142 L CA 0.645 55.307 54.840 -0.296 0.000 0.755 142 L CB -0.374 41.114 42.059 -0.953 0.000 0.915 142 L HN 0.321 nan 8.230 nan 0.000 0.445 143 S N 0.443 116.150 115.700 0.013 0.000 3.688 143 S HA -0.209 4.262 4.470 0.001 0.000 0.729 143 S C 0.294 174.780 174.600 -0.190 0.000 0.940 143 S CA 0.278 58.519 58.200 0.067 0.000 1.261 143 S CB -0.466 62.753 63.200 0.033 0.000 1.528 143 S HN 0.356 nan 8.310 nan 0.000 0.497 144 R N 2.384 122.756 120.500 -0.214 0.000 2.537 144 R HA 0.014 4.354 4.340 0.001 0.000 0.281 144 R C -0.639 175.201 176.300 -0.767 0.000 0.988 144 R CA 0.731 56.602 56.100 -0.382 0.000 1.077 144 R CB 0.209 30.270 30.300 -0.398 0.000 0.932 144 R HN 0.570 nan 8.270 nan 0.000 0.409 145 Y N 4.801 124.975 120.300 -0.210 0.000 2.700 145 Y HA 0.174 4.725 4.550 0.002 0.000 0.333 145 Y C 0.360 176.179 175.900 -0.135 0.000 1.036 145 Y CA -0.456 57.563 58.100 -0.134 0.000 1.287 145 Y CB 0.303 38.729 38.460 -0.056 0.000 1.132 145 Y HN 0.575 nan 8.280 nan 0.000 0.510 146 H N 0.000 119.105 119.070 0.058 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.077 56.048 0.048 0.000 1.023 146 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496