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 2spn_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.294 176.300 -0.010 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 0 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 1 V N 2.138 122.040 119.914 -0.019 0.000 2.540 1 V HA 0.630 4.750 4.120 -0.001 0.000 0.302 1 V C -0.719 175.345 176.094 -0.049 0.000 1.035 1 V CA -0.686 61.611 62.300 -0.004 0.000 0.873 1 V CB 1.920 33.751 31.823 0.014 0.000 0.992 1 V HN 0.723 nan 8.190 nan 0.000 0.428 2 L N 3.692 124.871 121.223 -0.073 0.000 2.334 2 L HA 0.527 4.866 4.340 -0.001 0.000 0.277 2 L C 0.855 177.662 176.870 -0.106 0.000 1.075 2 L CA 0.562 55.229 54.840 -0.288 0.000 0.804 2 L CB 1.907 43.396 42.059 -0.950 0.000 1.174 2 L HN 0.918 nan 8.230 nan 0.000 0.438 3 S N 0.722 116.354 115.700 -0.113 0.000 2.614 3 S HA 0.127 4.596 4.470 -0.001 0.000 0.265 3 S C 0.949 175.611 174.600 0.104 0.000 1.303 3 S CA -0.283 57.924 58.200 0.011 0.000 1.000 3 S CB 0.967 64.157 63.200 -0.017 0.000 0.935 3 S HN 0.656 nan 8.310 nan 0.000 0.551 4 E N 1.655 121.960 120.200 0.174 0.000 2.153 4 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 4 E C 1.940 178.636 176.600 0.160 0.000 0.988 4 E CA 1.746 58.288 56.400 0.237 0.000 0.811 4 E CB -1.078 28.710 29.700 0.147 0.000 0.746 4 E HN 0.858 nan 8.360 nan 0.000 0.466 5 G N 0.032 108.876 108.800 0.073 0.000 2.422 5 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 5 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 5 G C 1.389 176.296 174.900 0.011 0.000 1.140 5 G CA 0.715 45.837 45.100 0.037 0.000 0.775 5 G HN 0.340 nan 8.290 nan 0.000 0.545 6 E N -0.426 119.743 120.200 -0.052 0.000 2.072 6 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 6 E C 2.169 178.684 176.600 -0.141 0.000 0.982 6 E CA 0.534 56.842 56.400 -0.153 0.000 0.803 6 E CB -0.174 29.352 29.700 -0.290 0.000 0.755 6 E HN 0.675 nan 8.360 nan 0.000 0.453 7 W N 1.529 122.839 121.300 0.017 0.000 2.342 7 W HA -0.163 4.496 4.660 -0.001 0.000 0.297 7 W C 1.994 178.538 176.519 0.042 0.000 1.213 7 W CA 0.520 57.879 57.345 0.024 0.000 1.251 7 W CB 0.124 29.596 29.460 0.019 0.000 1.136 7 W HN 0.032 nan 8.180 nan 0.000 0.526 8 Q N 0.257 120.209 119.800 0.254 0.000 2.373 8 Q HA 0.079 4.418 4.340 -0.001 0.000 0.206 8 Q C 1.672 177.752 176.000 0.133 0.000 0.942 8 Q CA 0.663 56.573 55.803 0.179 0.000 0.953 8 Q CB -0.170 28.642 28.738 0.123 0.000 1.022 8 Q HN 0.485 nan 8.270 nan 0.000 0.502 9 L N -1.187 120.107 121.223 0.119 0.000 2.221 9 L HA -0.024 4.316 4.340 -0.001 0.000 0.202 9 L C 2.152 179.142 176.870 0.201 0.000 1.074 9 L CA 0.292 55.206 54.840 0.123 0.000 0.795 9 L CB -0.211 41.876 42.059 0.046 0.000 0.960 9 L HN -0.023 nan 8.230 nan 0.000 0.458 10 V N 0.683 120.706 119.914 0.183 0.000 2.261 10 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 10 V C 2.324 178.589 176.094 0.284 0.000 1.047 10 V CA 1.861 64.298 62.300 0.228 0.000 1.015 10 V CB -0.412 31.526 31.823 0.193 0.000 0.642 10 V HN 0.338 nan 8.190 nan 0.000 0.446 11 L N -0.764 120.628 121.223 0.282 0.000 2.291 11 L HA -0.128 4.212 4.340 -0.001 0.000 0.214 11 L C 2.457 179.478 176.870 0.252 0.000 1.120 11 L CA 1.349 56.347 54.840 0.265 0.000 0.799 11 L CB -0.768 41.415 42.059 0.206 0.000 0.925 11 L HN 0.461 nan 8.230 nan 0.000 0.446 12 H N 0.123 119.278 119.070 0.141 0.000 2.326 12 H HA -0.112 4.443 4.556 -0.001 0.000 0.301 12 H C 2.037 177.399 175.328 0.056 0.000 1.081 12 H CA 1.878 57.978 56.048 0.088 0.000 1.334 12 H CB 0.101 29.908 29.762 0.075 0.000 1.385 12 H HN 0.027 nan 8.280 nan 0.000 0.504 13 V N -0.036 119.937 119.914 0.098 0.000 2.453 13 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 13 V C 2.390 178.394 176.094 -0.150 0.000 1.048 13 V CA 1.552 63.807 62.300 -0.074 0.000 1.049 13 V CB -0.879 31.020 31.823 0.127 0.000 0.672 13 V HN 0.604 nan 8.190 nan 0.000 0.457 14 W N 1.219 122.441 121.300 -0.130 0.000 2.350 14 W HA -0.223 4.436 4.660 -0.001 0.000 0.289 14 W C 2.455 178.856 176.519 -0.197 0.000 1.215 14 W CA 1.877 59.128 57.345 -0.156 0.000 1.236 14 W CB -0.090 29.337 29.460 -0.055 0.000 1.130 14 W HN 0.338 nan 8.180 nan 0.000 0.541 15 A N 0.678 123.429 122.820 -0.116 0.000 1.972 15 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 15 A C 1.957 179.358 177.584 -0.304 0.000 1.169 15 A CA 1.611 53.544 52.037 -0.173 0.000 0.635 15 A CB -0.504 18.429 19.000 -0.112 0.000 0.810 15 A HN 0.091 nan 8.150 nan 0.000 0.446 16 K N -0.349 119.796 120.400 -0.425 0.000 2.076 16 K HA 0.026 4.346 4.320 -0.001 0.000 0.204 16 K C 1.981 178.267 176.600 -0.523 0.000 1.051 16 K CA 1.142 57.158 56.287 -0.452 0.000 0.949 16 K CB -1.188 30.921 32.500 -0.651 0.000 0.726 16 K HN 0.316 nan 8.250 nan 0.000 0.443 17 V N 2.390 121.793 119.914 -0.852 0.000 2.282 17 V HA -0.240 3.879 4.120 -0.001 0.000 0.249 17 V C 2.000 177.593 176.094 -0.834 0.000 1.057 17 V CA 1.840 63.400 62.300 -1.234 0.000 1.032 17 V CB -0.507 30.366 31.823 -1.582 0.000 0.645 17 V HN 0.402 nan 8.190 nan 0.000 0.447 18 E N -0.078 119.706 120.200 -0.693 0.000 2.463 18 E HA -0.117 4.232 4.350 -0.001 0.000 0.201 18 E C 2.141 178.612 176.600 -0.214 0.000 1.045 18 E CA 0.816 56.980 56.400 -0.392 0.000 0.872 18 E CB -0.217 29.316 29.700 -0.277 0.000 0.797 18 E HN 0.648 nan 8.360 nan 0.000 0.538 19 A N 1.374 124.078 122.820 -0.192 0.000 2.014 19 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 19 A C 1.068 178.631 177.584 -0.035 0.000 1.163 19 A CA 1.021 53.008 52.037 -0.082 0.000 0.652 19 A CB 0.276 19.246 19.000 -0.050 0.000 0.808 19 A HN 0.091 nan 8.150 nan 0.000 0.449 20 D N -1.249 119.146 120.400 -0.007 0.000 2.517 20 D HA 0.350 4.989 4.640 -0.001 0.000 0.263 20 D C 0.620 176.979 176.300 0.098 0.000 1.233 20 D CA -0.271 53.765 54.000 0.061 0.000 0.849 20 D CB 0.539 41.398 40.800 0.100 0.000 1.261 20 D HN -0.120 nan 8.370 nan 0.000 0.516 21 V N 1.722 121.631 119.914 -0.009 0.000 2.427 21 V HA -0.135 3.985 4.120 -0.001 0.000 0.248 21 V C 2.482 178.597 176.094 0.035 0.000 1.051 21 V CA 2.121 64.405 62.300 -0.026 0.000 1.048 21 V CB -0.540 31.257 31.823 -0.045 0.000 0.666 21 V HN 0.572 nan 8.190 nan 0.000 0.456 22 A N 0.509 123.343 122.820 0.025 0.000 1.898 22 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 22 A C 2.427 180.019 177.584 0.012 0.000 1.181 22 A CA 1.812 53.860 52.037 0.018 0.000 0.620 22 A CB -1.195 17.808 19.000 0.005 0.000 0.819 22 A HN 0.507 nan 8.150 nan 0.000 0.442 23 G N -1.006 107.794 108.800 -0.001 0.000 2.446 23 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 23 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 23 G C 1.381 176.218 174.900 -0.105 0.000 1.168 23 G CA 1.376 46.434 45.100 -0.070 0.000 0.771 23 G HN 0.686 nan 8.290 nan 0.000 0.551 24 H N 0.120 119.149 119.070 -0.068 0.000 2.389 24 H HA 0.064 4.619 4.556 -0.001 0.000 0.299 24 H C 2.807 178.114 175.328 -0.035 0.000 1.081 24 H CA 1.181 57.184 56.048 -0.075 0.000 1.345 24 H CB -0.365 29.317 29.762 -0.133 0.000 1.393 24 H HN 0.356 nan 8.280 nan 0.000 0.520 25 G N 0.208 109.075 108.800 0.111 0.000 2.421 25 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 25 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 25 G C 1.479 176.467 174.900 0.146 0.000 1.171 25 G CA 0.736 45.925 45.100 0.148 0.000 0.775 25 G HN 0.400 nan 8.290 nan 0.000 0.543 26 Q N 0.027 119.856 119.800 0.048 0.000 2.050 26 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 26 Q C 2.341 178.335 176.000 -0.011 0.000 0.980 26 Q CA 1.480 57.288 55.803 0.008 0.000 0.840 26 Q CB -0.148 28.570 28.738 -0.033 0.000 0.898 26 Q HN 0.315 nan 8.270 nan 0.000 0.424 27 D N 0.564 120.939 120.400 -0.043 0.000 2.104 27 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 27 D C 1.805 178.064 176.300 -0.068 0.000 0.994 27 D CA 1.065 55.027 54.000 -0.064 0.000 0.830 27 D CB -0.213 40.525 40.800 -0.103 0.000 0.959 27 D HN 0.208 nan 8.370 nan 0.000 0.452 28 I N -0.284 120.245 120.570 -0.068 0.000 2.163 28 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 28 I C 2.045 177.941 176.117 -0.368 0.000 1.085 28 I CA 0.874 62.071 61.300 -0.172 0.000 1.347 28 I CB -0.161 37.735 38.000 -0.173 0.000 1.044 28 I HN -0.076 nan 8.210 nan 0.000 0.408 29 F N 0.358 120.144 119.950 -0.273 0.000 2.259 29 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 29 F C 2.293 177.694 175.800 -0.665 0.000 1.088 29 F CA 1.263 58.896 58.000 -0.611 0.000 1.358 29 F CB -0.315 38.315 39.000 -0.617 0.000 1.040 29 F HN -0.059 nan 8.300 nan 0.000 0.505 30 I N -0.576 119.892 120.570 -0.170 0.000 2.252 30 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 30 I C 2.596 178.659 176.117 -0.089 0.000 1.102 30 I CA 0.973 62.233 61.300 -0.066 0.000 1.385 30 I CB -0.262 37.718 38.000 -0.032 0.000 1.064 30 I HN -0.013 nan 8.210 nan 0.000 0.414 31 R N 1.416 121.832 120.500 -0.140 0.000 2.073 31 R HA -0.202 4.137 4.340 -0.001 0.000 0.234 31 R C 2.136 178.349 176.300 -0.145 0.000 1.134 31 R CA 1.735 57.741 56.100 -0.157 0.000 0.952 31 R CB -0.913 29.289 30.300 -0.163 0.000 0.850 31 R HN 0.276 nan 8.270 nan 0.000 0.433 32 L N -0.399 120.700 121.223 -0.208 0.000 2.017 32 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 32 L C 1.823 178.727 176.870 0.056 0.000 1.073 32 L CA 1.758 56.522 54.840 -0.126 0.000 0.745 32 L CB -0.593 41.255 42.059 -0.352 0.000 0.894 32 L HN 0.135 nan 8.230 nan 0.000 0.432 33 F N 0.228 120.184 119.950 0.010 0.000 2.234 33 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 33 F C 2.352 178.127 175.800 -0.042 0.000 1.087 33 F CA 0.973 58.978 58.000 0.009 0.000 1.340 33 F CB -0.983 38.021 39.000 0.005 0.000 1.031 33 F HN 0.136 nan 8.300 nan 0.000 0.500 34 K N -0.500 119.961 120.400 0.102 0.000 2.076 34 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 34 K C 2.239 178.780 176.600 -0.098 0.000 1.051 34 K CA 1.344 57.626 56.287 -0.008 0.000 0.949 34 K CB -0.394 32.079 32.500 -0.045 0.000 0.726 34 K HN 0.038 nan 8.250 nan 0.000 0.443 35 S N -0.050 115.545 115.700 -0.176 0.000 2.406 35 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 35 S C 0.378 174.551 174.600 -0.712 0.000 1.020 35 S CA 0.740 58.686 58.200 -0.424 0.000 0.965 35 S CB -0.018 62.932 63.200 -0.417 0.000 0.798 35 S HN 0.323 nan 8.310 nan 0.000 0.488 36 H N -0.295 118.664 119.070 -0.186 0.000 2.538 36 H HA 0.205 4.760 4.556 -0.001 0.000 0.239 36 H C -2.399 172.879 175.328 -0.084 0.000 1.401 36 H CA -1.447 54.449 56.048 -0.255 0.000 1.499 36 H CB 0.955 30.372 29.762 -0.576 0.000 1.624 36 H HN 0.187 nan 8.280 nan 0.000 0.524 37 P HA -0.196 nan 4.420 nan 0.000 0.221 37 P C 1.539 178.869 177.300 0.050 0.000 1.145 37 P CA 1.074 64.201 63.100 0.045 0.000 0.795 37 P CB 0.416 32.119 31.700 0.004 0.000 0.775 38 E N 0.619 120.846 120.200 0.045 0.000 2.204 38 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 38 E C 1.539 178.171 176.600 0.054 0.000 0.990 38 E CA 2.038 58.482 56.400 0.073 0.000 0.821 38 E CB -1.759 28.022 29.700 0.134 0.000 0.750 38 E HN 0.336 nan 8.360 nan 0.000 0.477 39 T N -0.218 114.323 114.554 -0.021 0.000 2.867 39 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 39 T C 1.986 176.907 174.700 0.367 0.000 1.057 39 T CA 0.979 63.120 62.100 0.069 0.000 1.136 39 T CB -0.400 68.554 68.868 0.143 0.000 0.874 39 T HN 0.126 nan 8.240 nan 0.000 0.466 40 L N 1.615 122.945 121.223 0.178 0.000 2.131 40 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 40 L C 2.401 179.342 176.870 0.119 0.000 1.092 40 L CA 1.664 56.438 54.840 -0.111 0.000 0.759 40 L CB -0.796 40.994 42.059 -0.448 0.000 0.903 40 L HN 0.322 nan 8.230 nan 0.000 0.435 41 E N -0.731 119.538 120.200 0.116 0.000 2.209 41 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 41 E C 1.651 178.319 176.600 0.114 0.000 0.993 41 E CA 0.692 57.156 56.400 0.106 0.000 0.819 41 E CB -0.030 29.738 29.700 0.112 0.000 0.745 41 E HN 0.397 nan 8.360 nan 0.000 0.477 42 K N 0.140 120.628 120.400 0.146 0.000 2.432 42 K HA 0.008 4.327 4.320 -0.001 0.000 0.196 42 K C -0.081 176.357 176.600 -0.270 0.000 1.038 42 K CA 0.407 56.675 56.287 -0.032 0.000 0.986 42 K CB 0.104 32.588 32.500 -0.027 0.000 0.782 42 K HN 0.047 nan 8.250 nan 0.000 0.485 43 F N 1.197 121.159 119.950 0.020 0.000 2.308 43 F HA 0.152 4.678 4.527 -0.001 0.000 0.370 43 F C 1.030 176.735 175.800 -0.159 0.000 1.100 43 F CA -0.895 57.047 58.000 -0.098 0.000 1.108 43 F CB 1.205 40.192 39.000 -0.021 0.000 1.293 43 F HN -0.174 nan 8.300 nan 0.000 0.478 44 D N 1.071 121.435 120.400 -0.060 0.000 2.182 44 D HA -0.150 4.489 4.640 -0.001 0.000 0.201 44 D C 2.274 178.515 176.300 -0.100 0.000 0.986 44 D CA 1.217 55.181 54.000 -0.060 0.000 0.847 44 D CB 0.024 40.780 40.800 -0.073 0.000 0.942 44 D HN 0.451 nan 8.370 nan 0.000 0.467 45 R N -0.924 119.407 120.500 -0.281 0.000 2.115 45 R HA -0.050 4.289 4.340 -0.001 0.000 0.230 45 R C 0.750 176.822 176.300 -0.381 0.000 1.111 45 R CA 0.930 56.734 56.100 -0.493 0.000 0.976 45 R CB 0.071 29.762 30.300 -1.014 0.000 0.870 45 R HN 0.143 nan 8.270 nan 0.000 0.445 46 F N -1.129 118.869 119.950 0.080 0.000 2.746 46 F HA 0.331 4.857 4.527 -0.002 0.000 0.320 46 F C 1.285 176.964 175.800 -0.202 0.000 1.097 46 F CA -0.583 57.357 58.000 -0.100 0.000 1.195 46 F CB 0.223 39.063 39.000 -0.266 0.000 1.056 46 F HN -0.222 nan 8.300 nan 0.000 0.562 47 K N 0.536 120.990 120.400 0.089 0.000 2.211 47 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 47 K C 2.056 178.643 176.600 -0.021 0.000 1.047 47 K CA 1.602 57.898 56.287 0.015 0.000 0.935 47 K CB -0.303 32.234 32.500 0.061 0.000 0.728 47 K HN 0.450 nan 8.250 nan 0.000 0.452 48 H N 0.052 119.124 119.070 0.002 0.000 2.547 48 H HA 0.035 4.590 4.556 -0.001 0.000 0.272 48 H C 0.197 175.524 175.328 -0.002 0.000 0.989 48 H CA 0.040 56.088 56.048 0.000 0.000 1.214 48 H CB -0.564 29.202 29.762 0.006 0.000 1.389 48 H HN 0.038 nan 8.280 nan 0.000 0.577 49 L N 1.938 122.779 121.223 -0.636 0.000 2.462 49 L HA 0.044 4.383 4.340 -0.001 0.000 0.272 49 L C 1.235 177.998 176.870 -0.178 0.000 1.166 49 L CA 0.151 54.756 54.840 -0.390 0.000 0.880 49 L CB 0.779 42.620 42.059 -0.362 0.000 1.142 49 L HN 0.103 nan 8.230 nan 0.000 0.473 50 K N 0.778 121.122 120.400 -0.095 0.000 2.313 50 K HA 0.088 4.408 4.320 -0.001 0.000 0.197 50 K C 0.606 177.181 176.600 -0.041 0.000 1.061 50 K CA 0.541 56.797 56.287 -0.052 0.000 0.980 50 K CB 0.555 33.043 32.500 -0.020 0.000 0.888 50 K HN 0.834 nan 8.250 nan 0.000 0.502 51 T N -2.835 111.696 114.554 -0.038 0.000 2.864 51 T HA 0.195 4.544 4.350 -0.001 0.000 0.289 51 T C 0.731 175.419 174.700 -0.021 0.000 1.082 51 T CA -0.903 61.182 62.100 -0.024 0.000 1.009 51 T CB 2.102 70.960 68.868 -0.017 0.000 1.234 51 T HN 0.055 nan 8.240 nan 0.000 0.526 52 E N 0.139 120.331 120.200 -0.013 0.000 2.150 52 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 52 E C 2.165 178.755 176.600 -0.016 0.000 0.985 52 E CA 1.082 57.477 56.400 -0.009 0.000 0.814 52 E CB -0.472 29.222 29.700 -0.011 0.000 0.752 52 E HN 0.737 nan 8.360 nan 0.000 0.466 53 A N 1.384 124.194 122.820 -0.017 0.000 1.908 53 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 53 A C 1.931 179.504 177.584 -0.017 0.000 1.181 53 A CA 1.728 53.755 52.037 -0.016 0.000 0.627 53 A CB -0.510 18.483 19.000 -0.012 0.000 0.818 53 A HN 0.348 nan 8.150 nan 0.000 0.445 54 E N -0.798 119.390 120.200 -0.020 0.000 2.150 54 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 54 E C 2.067 178.643 176.600 -0.039 0.000 0.985 54 E CA 1.209 57.596 56.400 -0.022 0.000 0.814 54 E CB -0.253 29.428 29.700 -0.031 0.000 0.752 54 E HN 0.668 nan 8.360 nan 0.000 0.466 55 M N 0.493 120.066 119.600 -0.046 0.000 2.117 55 M HA -0.169 4.310 4.480 -0.001 0.000 0.262 55 M C 2.119 178.386 176.300 -0.056 0.000 1.065 55 M CA 1.471 56.738 55.300 -0.056 0.000 1.114 55 M CB -0.093 32.506 32.600 -0.002 0.000 1.361 55 M HN -0.094 nan 8.290 nan 0.000 0.408 56 K N 0.127 120.504 120.400 -0.037 0.000 2.148 56 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 56 K C 1.825 178.405 176.600 -0.033 0.000 1.050 56 K CA 1.327 57.593 56.287 -0.036 0.000 0.942 56 K CB -0.121 32.362 32.500 -0.029 0.000 0.724 56 K HN 0.289 nan 8.250 nan 0.000 0.446 57 A N 0.475 123.280 122.820 -0.025 0.000 2.169 57 A HA 0.022 4.341 4.320 -0.001 0.000 0.212 57 A C 0.973 178.553 177.584 -0.006 0.000 1.153 57 A CA 0.114 52.144 52.037 -0.012 0.000 0.756 57 A CB 0.084 19.083 19.000 -0.002 0.000 0.813 57 A HN 0.154 nan 8.150 nan 0.000 0.471 58 S N -0.096 115.592 115.700 -0.020 0.000 2.481 58 S HA 0.202 4.671 4.470 -0.001 0.000 0.276 58 S C 0.835 175.425 174.600 -0.016 0.000 1.247 58 S CA -0.174 58.021 58.200 -0.008 0.000 1.053 58 S CB 0.821 63.994 63.200 -0.046 0.000 0.925 58 S HN 0.427 nan 8.310 nan 0.000 0.491 59 E N 3.584 123.795 120.200 0.019 0.000 2.216 59 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 59 E C 1.032 177.655 176.600 0.037 0.000 0.988 59 E CA 1.093 57.505 56.400 0.019 0.000 0.834 59 E CB 0.027 29.745 29.700 0.029 0.000 0.772 59 E HN 0.743 nan 8.360 nan 0.000 0.479 60 D N -0.320 120.131 120.400 0.085 0.000 2.097 60 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 60 D C 1.750 178.115 176.300 0.109 0.000 0.989 60 D CA 0.659 54.766 54.000 0.178 0.000 0.827 60 D CB -0.179 40.818 40.800 0.328 0.000 0.966 60 D HN 0.163 nan 8.370 nan 0.000 0.456 61 L N 1.057 122.175 121.223 -0.174 0.000 2.046 61 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 61 L C 2.028 178.745 176.870 -0.255 0.000 1.077 61 L CA 1.766 56.256 54.840 -0.584 0.000 0.747 61 L CB -0.428 41.200 42.059 -0.717 0.000 0.896 61 L HN -0.115 nan 8.230 nan 0.000 0.432 62 K N -0.469 119.855 120.400 -0.127 0.000 2.032 62 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 62 K C 2.097 178.686 176.600 -0.019 0.000 1.048 62 K CA 1.743 57.994 56.287 -0.060 0.000 0.927 62 K CB -0.062 32.419 32.500 -0.031 0.000 0.712 62 K HN 0.317 nan 8.250 nan 0.000 0.441 63 K N -0.793 119.618 120.400 0.019 0.000 2.057 63 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 63 K C 2.223 178.866 176.600 0.072 0.000 1.049 63 K CA 1.763 58.083 56.287 0.055 0.000 0.931 63 K CB -0.349 32.203 32.500 0.087 0.000 0.714 63 K HN 0.350 nan 8.250 nan 0.000 0.440 64 H N 0.393 119.453 119.070 -0.017 0.000 2.353 64 H HA -0.058 4.497 4.556 -0.001 0.000 0.300 64 H C 2.050 177.323 175.328 -0.092 0.000 1.090 64 H CA 1.914 57.942 56.048 -0.033 0.000 1.327 64 H CB -0.409 29.326 29.762 -0.045 0.000 1.383 64 H HN 0.252 nan 8.280 nan 0.000 0.508 65 G N -0.227 108.472 108.800 -0.169 0.000 2.442 65 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 65 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 65 G C 1.811 176.725 174.900 0.023 0.000 1.141 65 G CA 1.143 46.226 45.100 -0.028 0.000 0.763 65 G HN 0.381 nan 8.290 nan 0.000 0.554 66 V N 0.917 120.833 119.914 0.004 0.000 2.295 66 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 66 V C 3.149 179.256 176.094 0.021 0.000 1.049 66 V CA 2.352 64.666 62.300 0.024 0.000 1.024 66 V CB -0.981 30.856 31.823 0.023 0.000 0.648 66 V HN 0.383 nan 8.190 nan 0.000 0.447 67 T N 0.097 114.643 114.554 -0.012 0.000 2.684 67 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 67 T C 1.947 176.643 174.700 -0.006 0.000 1.036 67 T CA 1.757 63.854 62.100 -0.005 0.000 1.148 67 T CB -0.289 68.573 68.868 -0.009 0.000 0.863 67 T HN 0.262 nan 8.240 nan 0.000 0.436 68 V N 1.635 121.505 119.914 -0.072 0.000 2.233 68 V HA -0.151 3.969 4.120 -0.001 0.000 0.247 68 V C 2.544 178.697 176.094 0.098 0.000 1.050 68 V CA 1.673 63.993 62.300 0.034 0.000 1.010 68 V CB -0.720 31.185 31.823 0.137 0.000 0.637 68 V HN 0.444 nan 8.190 nan 0.000 0.444 69 L N -0.420 120.886 121.223 0.138 0.000 2.131 69 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 69 L C 2.601 179.613 176.870 0.237 0.000 1.092 69 L CA 1.835 56.812 54.840 0.230 0.000 0.759 69 L CB -1.077 41.101 42.059 0.199 0.000 0.903 69 L HN 0.410 nan 8.230 nan 0.000 0.435 70 T N 0.111 114.750 114.554 0.142 0.000 2.708 70 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 70 T C 2.061 176.815 174.700 0.089 0.000 1.037 70 T CA 1.401 63.575 62.100 0.122 0.000 1.146 70 T CB -0.212 68.704 68.868 0.079 0.000 0.865 70 T HN 0.453 nan 8.240 nan 0.000 0.435 71 A N 1.309 124.165 122.820 0.060 0.000 1.877 71 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 71 A C 2.255 179.813 177.584 -0.044 0.000 1.186 71 A CA 1.396 53.449 52.037 0.026 0.000 0.620 71 A CB -0.830 18.194 19.000 0.041 0.000 0.822 71 A HN 0.414 nan 8.150 nan 0.000 0.443 72 L N 0.077 121.251 121.223 -0.081 0.000 2.093 72 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 72 L C 2.295 178.947 176.870 -0.362 0.000 1.085 72 L CA 2.240 56.917 54.840 -0.272 0.000 0.755 72 L CB -0.948 40.949 42.059 -0.269 0.000 0.904 72 L HN 0.277 nan 8.230 nan 0.000 0.435 73 G N -1.136 107.557 108.800 -0.179 0.000 2.408 73 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 73 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 73 G C 1.590 176.396 174.900 -0.156 0.000 1.150 73 G CA 0.620 45.576 45.100 -0.240 0.000 0.776 73 G HN 0.608 nan 8.290 nan 0.000 0.542 74 A N 0.623 123.406 122.820 -0.062 0.000 1.933 74 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 74 A C 2.361 179.905 177.584 -0.067 0.000 1.175 74 A CA 1.070 53.083 52.037 -0.039 0.000 0.628 74 A CB -0.273 18.726 19.000 -0.002 0.000 0.814 74 A HN 0.385 nan 8.150 nan 0.000 0.444 75 I N -0.474 120.034 120.570 -0.103 0.000 2.193 75 I HA -0.223 3.947 4.170 -0.001 0.000 0.240 75 I C 2.344 178.408 176.117 -0.087 0.000 1.084 75 I CA 1.050 62.309 61.300 -0.068 0.000 1.365 75 I CB -0.360 37.560 38.000 -0.133 0.000 1.064 75 I HN 0.274 nan 8.210 nan 0.000 0.410 76 L N 0.544 121.637 121.223 -0.216 0.000 2.079 76 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 76 L C 2.369 179.103 176.870 -0.227 0.000 1.081 76 L CA 1.537 56.265 54.840 -0.187 0.000 0.752 76 L CB -0.584 41.228 42.059 -0.411 0.000 0.896 76 L HN 0.202 nan 8.230 nan 0.000 0.433 77 K N -0.336 119.943 120.400 -0.202 0.000 2.362 77 K HA -0.102 4.218 4.320 -0.001 0.000 0.200 77 K C 1.775 178.251 176.600 -0.206 0.000 1.046 77 K CA 0.528 56.716 56.287 -0.164 0.000 0.952 77 K CB 0.124 32.574 32.500 -0.083 0.000 0.753 77 K HN 0.087 nan 8.250 nan 0.000 0.466 78 K N 0.790 121.070 120.400 -0.200 0.000 2.432 78 K HA -0.002 4.318 4.320 -0.001 0.000 0.196 78 K C 0.137 176.524 176.600 -0.356 0.000 1.038 78 K CA 0.471 56.653 56.287 -0.175 0.000 0.986 78 K CB 0.107 32.577 32.500 -0.051 0.000 0.782 78 K HN 0.071 nan 8.250 nan 0.000 0.485 79 K N -0.517 119.399 120.400 -0.806 0.000 3.071 79 K HA -0.246 4.074 4.320 -0.001 0.000 0.265 79 K C 0.636 176.654 176.600 -0.969 0.000 1.060 79 K CA 0.342 55.581 56.287 -1.745 0.000 0.767 79 K CB -1.808 29.854 32.500 -1.396 0.000 1.241 79 K HN 0.476 nan 8.250 nan 0.000 0.486 80 G N -0.626 107.863 108.800 -0.518 0.000 2.213 80 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.226 80 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.226 80 G C -0.158 174.266 174.900 -0.793 0.000 0.992 80 G CA 0.214 45.051 45.100 -0.439 0.000 0.632 80 G HN 0.529 nan 8.290 nan 0.000 0.511 81 H N 1.120 119.957 119.070 -0.388 0.000 2.557 81 H HA 0.436 4.992 4.556 -0.000 0.000 0.236 81 H C 1.243 176.469 175.328 -0.170 0.000 1.676 81 H CA 0.274 56.170 56.048 -0.254 0.000 1.197 81 H CB -0.349 29.310 29.762 -0.171 0.000 1.604 81 H HN 0.741 nan 8.280 nan 0.000 0.509 82 H N -1.137 117.949 119.070 0.026 0.000 2.512 82 H HA 0.173 4.728 4.556 -0.002 0.000 0.276 82 H C 0.330 175.681 175.328 0.039 0.000 1.126 82 H CA -0.163 55.902 56.048 0.029 0.000 1.060 82 H CB 0.516 30.297 29.762 0.033 0.000 1.646 82 H HN 0.253 nan 8.280 nan 0.000 0.571 83 E N 2.258 122.582 120.200 0.207 0.000 2.097 83 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 83 E C 2.428 179.101 176.600 0.123 0.000 1.000 83 E CA 1.745 58.245 56.400 0.167 0.000 0.804 83 E CB -0.175 29.578 29.700 0.088 0.000 0.740 83 E HN 0.612 nan 8.360 nan 0.000 0.454 84 A N 0.845 123.724 122.820 0.099 0.000 1.898 84 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 84 A C 1.978 179.608 177.584 0.077 0.000 1.181 84 A CA 1.615 53.696 52.037 0.074 0.000 0.620 84 A CB -0.465 18.569 19.000 0.056 0.000 0.819 84 A HN 0.142 nan 8.150 nan 0.000 0.442 85 E N -0.509 119.746 120.200 0.092 0.000 2.153 85 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 85 E C 1.747 178.395 176.600 0.079 0.000 0.988 85 E CA 0.772 57.220 56.400 0.081 0.000 0.811 85 E CB -0.255 29.494 29.700 0.082 0.000 0.746 85 E HN 0.455 nan 8.360 nan 0.000 0.466 86 L N 0.693 121.966 121.223 0.082 0.000 2.156 86 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 86 L C 1.688 178.594 176.870 0.060 0.000 1.095 86 L CA 1.490 56.360 54.840 0.051 0.000 0.770 86 L CB -0.124 41.939 42.059 0.007 0.000 0.914 86 L HN -0.038 nan 8.230 nan 0.000 0.439 87 K N -0.177 120.263 120.400 0.067 0.000 2.020 87 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 87 K C -0.505 176.140 176.600 0.074 0.000 1.050 87 K CA 2.079 58.406 56.287 0.066 0.000 0.929 87 K CB -1.366 31.169 32.500 0.058 0.000 0.714 87 K HN 0.347 nan 8.250 nan 0.000 0.443 88 P HA -0.151 nan 4.420 nan 0.000 0.219 88 P C 1.437 178.813 177.300 0.126 0.000 1.150 88 P CA 1.108 64.260 63.100 0.087 0.000 0.814 88 P CB 0.056 31.804 31.700 0.080 0.000 0.787 89 L N -0.459 120.842 121.223 0.130 0.000 2.027 89 L HA -0.109 4.230 4.340 -0.001 0.000 0.206 89 L C 2.424 179.414 176.870 0.199 0.000 1.074 89 L CA 1.861 56.796 54.840 0.158 0.000 0.745 89 L CB -0.969 41.141 42.059 0.084 0.000 0.898 89 L HN -0.053 nan 8.230 nan 0.000 0.433 90 A N -0.545 122.367 122.820 0.154 0.000 1.883 90 A HA -0.327 3.992 4.320 -0.001 0.000 0.217 90 A C 2.178 179.891 177.584 0.215 0.000 1.186 90 A CA 2.088 54.270 52.037 0.243 0.000 0.624 90 A CB -0.706 18.404 19.000 0.183 0.000 0.822 90 A HN 0.609 nan 8.150 nan 0.000 0.444 91 Q N 0.207 120.079 119.800 0.121 0.000 2.050 91 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 91 Q C 2.273 178.260 176.000 -0.021 0.000 0.980 91 Q CA 2.540 58.362 55.803 0.032 0.000 0.840 91 Q CB -0.221 28.529 28.738 0.019 0.000 0.898 91 Q HN 0.790 nan 8.270 nan 0.000 0.424 92 S N -0.910 114.820 115.700 0.050 0.000 2.387 92 S HA -0.154 4.316 4.470 -0.001 0.000 0.226 92 S C 1.488 175.955 174.600 -0.222 0.000 1.026 92 S CA 1.199 59.326 58.200 -0.121 0.000 0.972 92 S CB -0.484 62.704 63.200 -0.021 0.000 0.814 92 S HN 0.515 nan 8.310 nan 0.000 0.477 93 H N 1.612 120.692 119.070 0.018 0.000 2.470 93 H HA 0.451 5.006 4.556 -0.002 0.000 0.289 93 H C 2.352 177.542 175.328 -0.230 0.000 1.033 93 H CA 0.902 57.016 56.048 0.110 0.000 1.331 93 H CB -0.445 29.514 29.762 0.329 0.000 1.414 93 H HN 0.578 nan 8.280 nan 0.000 0.545 94 A N -0.638 121.978 122.820 -0.340 0.000 1.878 94 A HA -0.096 4.223 4.320 -0.001 0.000 0.213 94 A C 2.390 179.456 177.584 -0.862 0.000 1.192 94 A CA 1.868 53.304 52.037 -1.001 0.000 0.619 94 A CB -0.577 17.967 19.000 -0.761 0.000 0.837 94 A HN 0.451 nan 8.150 nan 0.000 0.446 95 T N -2.445 111.822 114.554 -0.478 0.000 3.034 95 T HA 0.052 4.401 4.350 -0.001 0.000 0.248 95 T C 1.928 176.426 174.700 -0.337 0.000 1.040 95 T CA 1.532 63.411 62.100 -0.369 0.000 1.107 95 T CB -0.046 68.681 68.868 -0.234 0.000 0.932 95 T HN 0.254 nan 8.240 nan 0.000 0.474 96 K N 0.592 120.748 120.400 -0.406 0.000 2.056 96 K HA 0.080 4.400 4.320 -0.001 0.000 0.205 96 K C 2.124 178.496 176.600 -0.380 0.000 1.035 96 K CA 1.500 57.529 56.287 -0.430 0.000 0.955 96 K CB -0.643 31.491 32.500 -0.609 0.000 0.769 96 K HN 0.415 nan 8.250 nan 0.000 0.447 97 H N 0.704 119.616 119.070 -0.263 0.000 2.512 97 H HA 0.181 4.736 4.556 -0.002 0.000 0.279 97 H C -0.112 175.062 175.328 -0.257 0.000 0.999 97 H CA 0.695 56.576 56.048 -0.278 0.000 1.283 97 H CB 0.050 29.581 29.762 -0.385 0.000 1.421 97 H HN 0.051 nan 8.280 nan 0.000 0.554 98 K N 0.709 120.949 120.400 -0.267 0.000 3.939 98 K HA -0.110 4.210 4.320 -0.001 0.000 0.281 98 K C -1.078 175.455 176.600 -0.111 0.000 0.981 98 K CA 0.192 56.267 56.287 -0.353 0.000 0.833 98 K CB -1.429 30.956 32.500 -0.192 0.000 1.501 98 K HN 0.224 nan 8.250 nan 0.000 0.445 99 I N 2.188 122.741 120.570 -0.030 0.000 2.330 99 I HA 0.220 4.390 4.170 -0.001 0.000 0.286 99 I C -1.623 174.683 176.117 0.314 0.000 1.025 99 I CA -2.632 58.771 61.300 0.172 0.000 1.197 99 I CB 0.536 38.741 38.000 0.342 0.000 1.358 99 I HN 0.102 nan 8.210 nan 0.000 0.467 100 P HA 0.104 nan 4.420 nan 0.000 0.269 100 P C 1.142 178.473 177.300 0.053 0.000 1.215 100 P CA -0.319 62.798 63.100 0.028 0.000 0.780 100 P CB 1.592 33.110 31.700 -0.304 0.000 0.898 101 I N 1.701 122.303 120.570 0.054 0.000 2.194 101 I HA -0.263 3.906 4.170 -0.001 0.000 0.246 101 I C 2.379 178.423 176.117 -0.121 0.000 1.093 101 I CA 1.930 63.196 61.300 -0.056 0.000 1.355 101 I CB -1.516 36.413 38.000 -0.119 0.000 1.046 101 I HN 0.464 nan 8.210 nan 0.000 0.413 102 K N 1.220 121.508 120.400 -0.186 0.000 2.089 102 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 102 K C 2.052 178.336 176.600 -0.528 0.000 1.048 102 K CA 1.822 57.892 56.287 -0.360 0.000 0.926 102 K CB -0.555 31.772 32.500 -0.288 0.000 0.714 102 K HN 0.214 nan 8.250 nan 0.000 0.448 103 Y N 0.569 120.641 120.300 -0.380 0.000 2.373 103 Y HA 0.029 4.578 4.550 -0.001 0.000 0.293 103 Y C 1.937 177.798 175.900 -0.064 0.000 1.129 103 Y CA 0.480 58.456 58.100 -0.205 0.000 1.226 103 Y CB -0.385 38.154 38.460 0.131 0.000 1.000 103 Y HN 0.016 nan 8.280 nan 0.000 0.549 104 L N -0.552 120.735 121.223 0.107 0.000 2.156 104 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 104 L C 2.109 179.011 176.870 0.054 0.000 1.095 104 L CA 1.104 56.018 54.840 0.123 0.000 0.770 104 L CB -0.441 41.665 42.059 0.079 0.000 0.914 104 L HN 0.171 nan 8.230 nan 0.000 0.439 105 E N 0.049 120.202 120.200 -0.078 0.000 2.077 105 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 105 E C 2.149 178.767 176.600 0.030 0.000 0.989 105 E CA 1.272 57.632 56.400 -0.067 0.000 0.800 105 E CB -0.115 29.491 29.700 -0.157 0.000 0.746 105 E HN 0.312 nan 8.360 nan 0.000 0.452 106 F N 0.709 120.637 119.950 -0.037 0.000 2.102 106 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 106 F C 2.317 178.081 175.800 -0.060 0.000 1.105 106 F CA 0.629 58.521 58.000 -0.179 0.000 1.239 106 F CB -0.769 37.931 39.000 -0.501 0.000 0.991 106 F HN 0.025 nan 8.300 nan 0.000 0.474 107 I N -0.976 119.688 120.570 0.156 0.000 2.546 107 I HA -0.224 3.945 4.170 -0.001 0.000 0.255 107 I C 2.208 178.355 176.117 0.050 0.000 1.163 107 I CA 0.728 62.053 61.300 0.042 0.000 1.457 107 I CB -0.210 37.794 38.000 0.008 0.000 1.092 107 I HN 0.000 nan 8.210 nan 0.000 0.434 108 S N 0.477 116.234 115.700 0.095 0.000 2.356 108 S HA -0.269 4.200 4.470 -0.001 0.000 0.223 108 S C 1.871 176.541 174.600 0.117 0.000 1.032 108 S CA 1.749 60.008 58.200 0.099 0.000 1.005 108 S CB -0.314 62.951 63.200 0.109 0.000 0.867 108 S HN 0.560 nan 8.310 nan 0.000 0.449 109 E N 1.215 121.499 120.200 0.140 0.000 2.085 109 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 109 E C 2.131 178.822 176.600 0.152 0.000 0.994 109 E CA 1.097 57.594 56.400 0.162 0.000 0.801 109 E CB -0.246 29.579 29.700 0.208 0.000 0.743 109 E HN 0.472 nan 8.360 nan 0.000 0.453 110 A N 1.097 123.979 122.820 0.103 0.000 1.902 110 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 110 A C 2.178 179.803 177.584 0.068 0.000 1.181 110 A CA 1.258 53.322 52.037 0.045 0.000 0.623 110 A CB -0.554 18.405 19.000 -0.068 0.000 0.818 110 A HN 0.333 nan 8.150 nan 0.000 0.443 111 I N -0.453 120.151 120.570 0.056 0.000 2.202 111 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 111 I C 2.308 178.477 176.117 0.087 0.000 1.091 111 I CA 1.301 62.643 61.300 0.070 0.000 1.368 111 I CB -0.282 37.768 38.000 0.084 0.000 1.058 111 I HN 0.305 nan 8.210 nan 0.000 0.410 112 I N 0.017 120.677 120.570 0.151 0.000 2.179 112 I HA -0.368 3.801 4.170 -0.001 0.000 0.242 112 I C 2.648 178.876 176.117 0.186 0.000 1.088 112 I CA 1.730 63.168 61.300 0.231 0.000 1.357 112 I CB -0.588 37.591 38.000 0.299 0.000 1.051 112 I HN 0.303 nan 8.210 nan 0.000 0.409 113 H N 0.497 119.625 119.070 0.098 0.000 2.319 113 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 113 H C 2.137 177.504 175.328 0.064 0.000 1.092 113 H CA 2.160 58.260 56.048 0.085 0.000 1.302 113 H CB 0.002 29.790 29.762 0.043 0.000 1.373 113 H HN 0.052 nan 8.280 nan 0.000 0.497 114 V N 0.570 120.546 119.914 0.104 0.000 2.307 114 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 114 V C 2.642 178.683 176.094 -0.088 0.000 1.045 114 V CA 1.728 64.039 62.300 0.018 0.000 1.024 114 V CB -0.567 31.286 31.823 0.050 0.000 0.651 114 V HN 0.418 nan 8.190 nan 0.000 0.449 115 L N -0.441 120.682 121.223 -0.166 0.000 2.131 115 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 115 L C 2.574 179.206 176.870 -0.396 0.000 1.092 115 L CA 1.956 56.563 54.840 -0.388 0.000 0.759 115 L CB -0.766 40.683 42.059 -1.017 0.000 0.903 115 L HN 0.468 nan 8.230 nan 0.000 0.435 116 H N -0.571 118.315 119.070 -0.306 0.000 2.357 116 H HA -0.121 4.434 4.556 -0.000 0.000 0.301 116 H C 2.423 177.704 175.328 -0.079 0.000 1.082 116 H CA 1.851 57.920 56.048 0.036 0.000 1.342 116 H CB 0.217 30.055 29.762 0.127 0.000 1.389 116 H HN 0.107 nan 8.280 nan 0.000 0.511 117 S N -0.283 115.307 115.700 -0.184 0.000 2.371 117 S HA -0.031 4.439 4.470 -0.001 0.000 0.224 117 S C 2.036 176.482 174.600 -0.257 0.000 1.029 117 S CA 1.116 59.175 58.200 -0.234 0.000 0.978 117 S CB 0.018 63.093 63.200 -0.208 0.000 0.833 117 S HN 0.453 nan 8.310 nan 0.000 0.466 118 R N -0.111 120.200 120.500 -0.315 0.000 2.173 118 R HA 0.120 4.459 4.340 -0.001 0.000 0.208 118 R C 0.153 176.047 176.300 -0.676 0.000 1.035 118 R CA 0.745 56.536 56.100 -0.515 0.000 1.004 118 R CB 0.096 30.000 30.300 -0.660 0.000 0.917 118 R HN 0.386 nan 8.270 nan 0.000 0.462 119 H N -0.073 118.935 119.070 -0.102 0.000 2.471 119 H HA 0.191 4.746 4.556 -0.001 0.000 0.234 119 H C -1.963 173.368 175.328 0.005 0.000 1.388 119 H CA -1.869 54.148 56.048 -0.051 0.000 1.198 119 H CB 1.073 30.797 29.762 -0.064 0.000 1.714 119 H HN 0.064 nan 8.280 nan 0.000 0.536 120 P HA -0.112 nan 4.420 nan 0.000 0.217 120 P C 1.809 179.159 177.300 0.083 0.000 1.150 120 P CA 1.198 64.294 63.100 -0.006 0.000 0.832 120 P CB 0.079 31.710 31.700 -0.114 0.000 0.787 121 G N -0.141 108.710 108.800 0.086 0.000 2.422 121 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 121 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 121 G C 1.400 176.388 174.900 0.148 0.000 1.140 121 G CA 0.426 45.583 45.100 0.096 0.000 0.775 121 G HN 0.255 nan 8.290 nan 0.000 0.545 122 N N -0.731 118.093 118.700 0.206 0.000 2.214 122 N HA 0.159 4.898 4.740 -0.001 0.000 0.214 122 N C -0.802 174.921 175.510 0.355 0.000 1.132 122 N CA -0.200 53.008 53.050 0.264 0.000 0.856 122 N CB 0.711 39.328 38.487 0.217 0.000 1.020 122 N HN 0.228 nan 8.380 nan 0.000 0.509 123 F N 0.785 120.797 119.950 0.104 0.000 2.566 123 F HA 0.425 4.952 4.527 -0.001 0.000 0.352 123 F C 0.833 176.695 175.800 0.104 0.000 1.534 123 F CA -0.935 57.130 58.000 0.110 0.000 1.097 123 F CB 0.102 39.182 39.000 0.135 0.000 1.488 123 F HN -0.175 nan 8.300 nan 0.000 0.562 124 G N 0.506 109.336 108.800 0.051 0.000 2.611 124 G HA2 0.349 4.309 3.960 -0.001 0.000 0.273 124 G HA3 0.349 4.309 3.960 -0.001 0.000 0.273 124 G C 1.091 175.916 174.900 -0.126 0.000 1.305 124 G CA 0.019 45.117 45.100 -0.004 0.000 1.010 124 G HN 0.529 nan 8.290 nan 0.000 0.509 125 A N -0.595 122.174 122.820 -0.085 0.000 1.883 125 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 125 A C 2.038 179.530 177.584 -0.154 0.000 1.186 125 A CA 2.312 54.278 52.037 -0.118 0.000 0.624 125 A CB -0.534 18.428 19.000 -0.063 0.000 0.822 125 A HN 0.536 nan 8.150 nan 0.000 0.444 126 D N -0.061 120.270 120.400 -0.114 0.000 2.117 126 D HA -0.039 4.600 4.640 -0.001 0.000 0.197 126 D C 2.231 178.444 176.300 -0.146 0.000 0.987 126 D CA 1.566 55.502 54.000 -0.107 0.000 0.829 126 D CB -0.450 40.308 40.800 -0.069 0.000 0.961 126 D HN 0.429 nan 8.370 nan 0.000 0.460 127 A N 0.639 123.358 122.820 -0.169 0.000 1.930 127 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 127 A C 2.135 179.465 177.584 -0.423 0.000 1.175 127 A CA 1.678 53.607 52.037 -0.180 0.000 0.627 127 A CB -0.644 18.324 19.000 -0.053 0.000 0.815 127 A HN 0.251 nan 8.150 nan 0.000 0.443 128 Q N -0.523 118.812 119.800 -0.776 0.000 2.119 128 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 128 Q C 1.994 177.797 176.000 -0.328 0.000 0.972 128 Q CA 1.555 56.813 55.803 -0.907 0.000 0.847 128 Q CB -0.515 27.743 28.738 -0.800 0.000 0.903 128 Q HN 0.553 nan 8.270 nan 0.000 0.433 129 G N 0.243 108.902 108.800 -0.236 0.000 2.422 129 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 129 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 129 G C 1.429 176.252 174.900 -0.128 0.000 1.146 129 G CA 0.810 45.827 45.100 -0.139 0.000 0.769 129 G HN 0.492 nan 8.290 nan 0.000 0.547 130 A N 0.419 123.155 122.820 -0.140 0.000 1.873 130 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 130 A C 2.326 179.839 177.584 -0.118 0.000 1.186 130 A CA 2.223 54.172 52.037 -0.147 0.000 0.616 130 A CB -0.399 18.527 19.000 -0.123 0.000 0.823 130 A HN 0.395 nan 8.150 nan 0.000 0.442 131 M N 0.568 120.152 119.600 -0.028 0.000 2.117 131 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 131 M C 1.718 178.047 176.300 0.047 0.000 1.065 131 M CA 2.344 57.694 55.300 0.084 0.000 1.114 131 M CB -0.757 32.049 32.600 0.343 0.000 1.361 131 M HN 0.514 nan 8.290 nan 0.000 0.408 132 N N -0.077 118.635 118.700 0.020 0.000 2.069 132 N HA -0.189 4.550 4.740 -0.001 0.000 0.191 132 N C 1.628 177.126 175.510 -0.020 0.000 1.031 132 N CA 1.868 54.927 53.050 0.015 0.000 0.852 132 N CB -0.130 38.356 38.487 -0.002 0.000 1.018 132 N HN 0.443 nan 8.380 nan 0.000 0.423 133 K N -0.489 119.867 120.400 -0.073 0.000 2.057 133 K HA -0.036 4.284 4.320 -0.001 0.000 0.207 133 K C 1.959 178.495 176.600 -0.107 0.000 1.049 133 K CA 1.154 57.379 56.287 -0.103 0.000 0.931 133 K CB -0.227 32.169 32.500 -0.175 0.000 0.714 133 K HN 0.302 nan 8.250 nan 0.000 0.440 134 A N 1.027 123.758 122.820 -0.149 0.000 1.933 134 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 134 A C 2.017 179.634 177.584 0.056 0.000 1.175 134 A CA 1.244 53.219 52.037 -0.104 0.000 0.628 134 A CB -0.470 18.461 19.000 -0.116 0.000 0.814 134 A HN 0.186 nan 8.150 nan 0.000 0.444 135 L N -0.940 120.314 121.223 0.052 0.000 2.179 135 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 135 L C 2.521 179.486 176.870 0.158 0.000 1.096 135 L CA 1.014 55.928 54.840 0.123 0.000 0.779 135 L CB -0.513 41.600 42.059 0.090 0.000 0.922 135 L HN 0.462 nan 8.230 nan 0.000 0.443 136 E N 0.209 120.453 120.200 0.073 0.000 2.077 136 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 136 E C 2.102 178.726 176.600 0.040 0.000 0.989 136 E CA 1.158 57.581 56.400 0.038 0.000 0.800 136 E CB -0.173 29.529 29.700 0.003 0.000 0.746 136 E HN 0.243 nan 8.360 nan 0.000 0.452 137 L N 0.974 122.238 121.223 0.070 0.000 1.989 137 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 137 L C 2.213 179.165 176.870 0.135 0.000 1.071 137 L CA 1.675 56.580 54.840 0.109 0.000 0.749 137 L CB -0.742 41.412 42.059 0.158 0.000 0.890 137 L HN 0.093 nan 8.230 nan 0.000 0.431 138 F N 0.683 120.639 119.950 0.009 0.000 2.065 138 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 138 F C 2.561 178.286 175.800 -0.125 0.000 1.112 138 F CA 2.126 60.062 58.000 -0.107 0.000 1.212 138 F CB -0.449 38.481 39.000 -0.117 0.000 0.975 138 F HN 0.048 nan 8.300 nan 0.000 0.476 139 R N 0.313 120.653 120.500 -0.267 0.000 2.096 139 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 139 R C 2.375 178.486 176.300 -0.315 0.000 1.127 139 R CA 1.740 57.607 56.100 -0.389 0.000 0.968 139 R CB -0.549 29.660 30.300 -0.151 0.000 0.861 139 R HN 0.381 nan 8.270 nan 0.000 0.440 140 K N 0.876 121.171 120.400 -0.176 0.000 2.097 140 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 140 K C 1.124 177.636 176.600 -0.147 0.000 1.050 140 K CA 1.783 57.991 56.287 -0.132 0.000 0.938 140 K CB 0.113 32.576 32.500 -0.062 0.000 0.718 140 K HN -0.038 nan 8.250 nan 0.000 0.442 141 D N 0.837 121.150 120.400 -0.144 0.000 2.149 141 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 141 D C 1.855 178.024 176.300 -0.218 0.000 0.972 141 D CA 0.758 54.695 54.000 -0.105 0.000 0.835 141 D CB 0.069 40.900 40.800 0.051 0.000 0.966 141 D HN 0.208 nan 8.370 nan 0.000 0.476 142 I N 0.817 121.127 120.570 -0.433 0.000 2.439 142 I HA -0.159 4.010 4.170 -0.001 0.000 0.251 142 I C 2.231 178.035 176.117 -0.522 0.000 1.139 142 I CA 0.558 61.541 61.300 -0.528 0.000 1.438 142 I CB -0.486 36.993 38.000 -0.869 0.000 1.085 142 I HN -0.090 nan 8.210 nan 0.000 0.427 143 A N 0.908 123.457 122.820 -0.452 0.000 1.902 143 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 143 A C 2.546 180.055 177.584 -0.126 0.000 1.181 143 A CA 1.788 53.630 52.037 -0.325 0.000 0.623 143 A CB -0.605 18.260 19.000 -0.225 0.000 0.818 143 A HN 0.419 nan 8.150 nan 0.000 0.443 144 A N -0.509 122.250 122.820 -0.102 0.000 1.930 144 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 144 A C 2.003 179.595 177.584 0.012 0.000 1.175 144 A CA 2.004 54.021 52.037 -0.032 0.000 0.627 144 A CB -0.272 18.709 19.000 -0.032 0.000 0.815 144 A HN 0.371 nan 8.150 nan 0.000 0.443 145 K N -1.001 119.402 120.400 0.006 0.000 2.116 145 K HA 0.019 4.339 4.320 -0.001 0.000 0.203 145 K C 1.619 178.336 176.600 0.195 0.000 1.052 145 K CA 0.881 57.214 56.287 0.077 0.000 0.952 145 K CB -0.682 31.854 32.500 0.060 0.000 0.729 145 K HN 0.495 nan 8.250 nan 0.000 0.446 146 Y N 1.614 121.924 120.300 0.018 0.000 2.151 146 Y HA -0.219 4.330 4.550 -0.002 0.000 0.284 146 Y C 2.260 178.197 175.900 0.062 0.000 1.166 146 Y CA 1.174 59.324 58.100 0.084 0.000 1.163 146 Y CB -0.533 37.990 38.460 0.105 0.000 0.974 146 Y HN 0.101 nan 8.280 nan 0.000 0.511 147 K N 0.468 120.982 120.400 0.190 0.000 2.025 147 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 147 K C 1.854 178.495 176.600 0.068 0.000 1.049 147 K CA 1.780 58.119 56.287 0.087 0.000 0.933 147 K CB -0.148 32.378 32.500 0.043 0.000 0.714 147 K HN 0.310 nan 8.250 nan 0.000 0.438 148 E N 0.404 120.645 120.200 0.069 0.000 2.153 148 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 148 E C 1.848 178.477 176.600 0.049 0.000 0.988 148 E CA 1.017 57.447 56.400 0.049 0.000 0.811 148 E CB 0.014 29.741 29.700 0.046 0.000 0.746 148 E HN 0.344 nan 8.360 nan 0.000 0.466 149 L N -0.875 120.390 121.223 0.069 0.000 2.418 149 L HA 0.104 4.444 4.340 -0.001 0.000 0.218 149 L C 1.423 178.316 176.870 0.039 0.000 1.125 149 L CA 0.514 55.383 54.840 0.049 0.000 0.835 149 L CB 0.154 42.244 42.059 0.052 0.000 0.953 149 L HN 0.311 nan 8.230 nan 0.000 0.454 150 G N -1.223 107.610 108.800 0.055 0.000 2.134 150 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.209 150 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.209 150 G C 0.298 175.246 174.900 0.080 0.000 0.993 150 G CA 0.237 45.364 45.100 0.045 0.000 0.669 150 G HN 0.292 nan 8.290 nan 0.000 0.519 151 Y N 0.182 120.432 120.300 -0.083 0.000 2.594 151 Y HA 0.451 5.002 4.550 0.002 0.000 0.283 151 Y C 1.234 177.090 175.900 -0.072 0.000 1.140 151 Y CA 1.124 59.138 58.100 -0.143 0.000 1.261 151 Y CB 0.080 38.333 38.460 -0.345 0.000 1.358 151 Y HN 0.340 nan 8.280 nan 0.000 0.513 152 Q N 1.829 121.588 119.800 -0.068 0.000 3.060 152 Q HA 0.163 4.502 4.340 -0.001 0.000 0.114 152 Q C -0.386 175.378 176.000 -0.393 0.000 1.595 152 Q CA 1.550 57.289 55.803 -0.108 0.000 0.389 152 Q CB -0.986 27.729 28.738 -0.039 0.000 0.684 152 Q HN 0.838 nan 8.270 nan 0.000 0.355 153 G N 0.000 108.526 108.800 -0.456 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.818 45.100 -0.470 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925