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 1q9c_1_C DATA FIRST_RESID 10 DATA SEQUENCE FFSEENAPKW RGLLVPALKK VQGQVHPTLE SNDDALQYVE ELILQLLNXL DATA SEQUENCE CQAQPRSASD VEERVQKSFP HPIDKWAIAD AQSAIEXXXX XXPLSLPVEK DATA SEQUENCE IHPLLKEVLG YKIDHQVSVY IVAVLEYISA DILKLAGNYV RNIRHYEITK DATA SEQUENCE QDIKVAXCAD KVLXDXFH 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.681 175.800 -0.198 0.000 0.967 10 F CA 0.000 57.704 58.000 -0.493 0.000 1.383 10 F CB 0.000 38.369 39.000 -1.051 0.000 1.145 11 F N 1.714 121.797 119.950 0.221 0.000 2.923 11 F HA 0.295 4.820 4.527 -0.002 0.000 0.314 11 F C 0.848 176.723 175.800 0.125 0.000 1.196 11 F CA -0.568 57.537 58.000 0.175 0.000 1.320 11 F CB 0.200 39.282 39.000 0.136 0.000 0.953 11 F HN -0.148 nan 8.300 nan 0.000 0.505 12 S N -1.093 114.763 115.700 0.259 0.000 2.580 12 S HA 0.113 4.582 4.470 -0.002 0.000 0.274 12 S C 0.951 175.642 174.600 0.151 0.000 1.329 12 S CA -0.724 57.577 58.200 0.168 0.000 1.036 12 S CB 1.183 64.451 63.200 0.114 0.000 0.919 12 S HN 0.454 nan 8.310 nan 0.000 0.515 13 E N 0.416 120.681 120.200 0.110 0.000 2.448 13 E HA -0.199 4.150 4.350 -0.002 0.000 0.203 13 E C 1.453 178.096 176.600 0.073 0.000 1.046 13 E CA 1.061 57.512 56.400 0.085 0.000 0.871 13 E CB 0.008 29.745 29.700 0.061 0.000 0.790 13 E HN 0.880 nan 8.360 nan 0.000 0.545 14 E N 0.072 120.317 120.200 0.076 0.000 2.290 14 E HA -0.000 4.349 4.350 -0.002 0.000 0.197 14 E C 1.398 178.034 176.600 0.060 0.000 0.948 14 E CA 0.157 56.590 56.400 0.055 0.000 0.895 14 E CB 0.442 30.168 29.700 0.042 0.000 0.865 14 E HN 0.106 nan 8.360 nan 0.000 0.486 15 N N 0.229 118.990 118.700 0.101 0.000 2.250 15 N HA 0.107 4.846 4.740 -0.002 0.000 0.190 15 N C 1.440 177.084 175.510 0.223 0.000 1.116 15 N CA 0.668 53.793 53.050 0.125 0.000 0.881 15 N CB 0.684 39.266 38.487 0.160 0.000 1.006 15 N HN 0.094 nan 8.380 nan 0.000 0.491 16 A N 2.597 125.571 122.820 0.255 0.000 1.884 16 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 16 A C -0.415 177.315 177.584 0.243 0.000 1.197 16 A CA 1.693 53.933 52.037 0.338 0.000 0.637 16 A CB -1.601 17.542 19.000 0.238 0.000 0.827 16 A HN 0.157 nan 8.150 nan 0.000 0.450 17 P HA -0.085 nan 4.420 nan 0.000 0.228 17 P C 0.825 178.124 177.300 -0.002 0.000 1.151 17 P CA 1.178 64.311 63.100 0.056 0.000 0.770 17 P CB -0.007 31.707 31.700 0.025 0.000 0.786 18 K N -2.941 117.425 120.400 -0.057 0.000 2.356 18 K HA 0.024 4.343 4.320 -0.002 0.000 0.195 18 K C 1.097 177.402 176.600 -0.492 0.000 1.037 18 K CA 0.812 56.903 56.287 -0.327 0.000 1.014 18 K CB -0.026 32.175 32.500 -0.499 0.000 0.815 18 K HN 0.272 nan 8.250 nan 0.000 0.507 19 W N 0.633 122.006 121.300 0.122 0.000 2.968 19 W HA 0.192 4.851 4.660 -0.002 0.000 0.253 19 W C 0.227 176.884 176.519 0.229 0.000 1.150 19 W CA -0.809 56.651 57.345 0.193 0.000 1.463 19 W CB 0.507 30.136 29.460 0.282 0.000 0.906 19 W HN -0.324 nan 8.180 nan 0.000 0.650 20 R N 1.587 122.333 120.500 0.411 0.000 2.486 20 R HA 0.095 4.433 4.340 -0.002 0.000 0.303 20 R C 1.141 177.539 176.300 0.163 0.000 0.958 20 R CA 1.117 57.360 56.100 0.238 0.000 1.077 20 R CB -0.686 29.685 30.300 0.119 0.000 0.921 20 R HN 0.417 nan 8.270 nan 0.000 0.406 21 G N 2.349 111.238 108.800 0.147 0.000 2.212 21 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.267 21 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.267 21 G C 0.740 175.708 174.900 0.113 0.000 1.002 21 G CA 0.585 45.750 45.100 0.108 0.000 0.729 21 G HN 0.561 nan 8.290 nan 0.000 0.517 22 L N -0.575 120.745 121.223 0.162 0.000 2.131 22 L HA 0.351 4.690 4.340 -0.002 0.000 0.206 22 L C 2.459 179.417 176.870 0.146 0.000 1.087 22 L CA 2.055 56.977 54.840 0.137 0.000 0.767 22 L CB -0.162 41.995 42.059 0.164 0.000 0.917 22 L HN 0.357 nan 8.230 nan 0.000 0.441 23 L N -2.454 118.878 121.223 0.181 0.000 2.463 23 L HA 0.043 4.382 4.340 -0.002 0.000 0.219 23 L C 2.226 179.159 176.870 0.106 0.000 1.088 23 L CA -0.096 54.834 54.840 0.150 0.000 0.849 23 L CB -0.198 41.964 42.059 0.172 0.000 1.012 23 L HN -0.020 nan 8.230 nan 0.000 0.468 24 V N 1.120 121.095 119.914 0.102 0.000 2.250 24 V HA -0.236 3.882 4.120 -0.002 0.000 0.250 24 V C -0.088 176.042 176.094 0.061 0.000 1.060 24 V CA 2.346 64.692 62.300 0.076 0.000 1.030 24 V CB -1.621 30.245 31.823 0.071 0.000 0.643 24 V HN 0.343 nan 8.190 nan 0.000 0.445 25 P HA -0.165 nan 4.420 nan 0.000 0.215 25 P C 1.675 179.003 177.300 0.047 0.000 1.153 25 P CA 2.098 65.227 63.100 0.048 0.000 0.853 25 P CB -0.149 31.578 31.700 0.045 0.000 0.788 26 A N -0.602 122.251 122.820 0.055 0.000 1.854 26 A HA -0.127 4.192 4.320 -0.002 0.000 0.214 26 A C 2.174 179.784 177.584 0.044 0.000 1.192 26 A CA 1.283 53.351 52.037 0.051 0.000 0.611 26 A CB -1.624 17.413 19.000 0.062 0.000 0.832 26 A HN 0.086 nan 8.150 nan 0.000 0.442 27 L N -0.514 120.736 121.223 0.047 0.000 2.187 27 L HA -0.194 4.144 4.340 -0.002 0.000 0.213 27 L C 2.554 179.444 176.870 0.033 0.000 1.100 27 L CA 1.795 56.656 54.840 0.035 0.000 0.765 27 L CB -0.412 41.669 42.059 0.036 0.000 0.904 27 L HN 0.465 nan 8.230 nan 0.000 0.437 28 K N 0.056 120.479 120.400 0.038 0.000 2.217 28 K HA -0.132 4.187 4.320 -0.002 0.000 0.202 28 K C 2.091 178.711 176.600 0.033 0.000 1.051 28 K CA 0.813 57.122 56.287 0.037 0.000 0.952 28 K CB 0.239 32.761 32.500 0.037 0.000 0.736 28 K HN 0.102 nan 8.250 nan 0.000 0.453 29 K N 0.272 120.690 120.400 0.031 0.000 2.186 29 K HA -0.011 4.308 4.320 -0.002 0.000 0.202 29 K C 1.991 178.603 176.600 0.019 0.000 1.052 29 K CA 0.635 56.937 56.287 0.026 0.000 0.965 29 K CB 0.086 32.602 32.500 0.028 0.000 0.746 29 K HN 0.009 nan 8.250 nan 0.000 0.457 30 V N 1.364 121.289 119.914 0.018 0.000 2.270 30 V HA -0.222 3.896 4.120 -0.002 0.000 0.245 30 V C 2.499 178.591 176.094 -0.003 0.000 1.043 30 V CA 1.696 63.998 62.300 0.004 0.000 1.014 30 V CB -0.488 31.336 31.823 0.002 0.000 0.645 30 V HN 0.386 nan 8.190 nan 0.000 0.447 31 Q N 0.120 119.929 119.800 0.016 0.000 2.443 31 Q HA -0.134 4.205 4.340 -0.002 0.000 0.213 31 Q C 2.010 178.036 176.000 0.044 0.000 0.982 31 Q CA 1.442 57.268 55.803 0.038 0.000 0.894 31 Q CB -0.233 28.540 28.738 0.057 0.000 0.947 31 Q HN 0.698 nan 8.270 nan 0.000 0.480 32 G N -0.295 108.521 108.800 0.026 0.000 2.459 32 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.213 32 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.213 32 G C 1.111 176.015 174.900 0.007 0.000 1.155 32 G CA 0.190 45.306 45.100 0.027 0.000 0.811 32 G HN 0.338 nan 8.290 nan 0.000 0.534 33 Q N 0.118 119.910 119.800 -0.012 0.000 2.020 33 Q HA -0.026 4.313 4.340 -0.002 0.000 0.198 33 Q C 2.815 178.768 176.000 -0.080 0.000 0.974 33 Q CA 1.364 57.148 55.803 -0.032 0.000 0.829 33 Q CB -0.295 28.427 28.738 -0.027 0.000 0.894 33 Q HN 0.327 nan 8.270 nan 0.000 0.433 34 V N 0.460 120.297 119.914 -0.128 0.000 2.233 34 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 34 V C 0.777 176.592 176.094 -0.464 0.000 1.050 34 V CA 1.517 63.632 62.300 -0.309 0.000 1.010 34 V CB -0.365 31.257 31.823 -0.335 0.000 0.637 34 V HN 0.401 nan 8.190 nan 0.000 0.444 35 H N -0.820 118.245 119.070 -0.009 0.000 2.791 35 H HA 0.286 4.840 4.556 -0.002 0.000 0.272 35 H C -2.017 173.313 175.328 0.003 0.000 1.188 35 H CA -1.983 54.061 56.048 -0.007 0.000 1.436 35 H CB 1.299 31.055 29.762 -0.010 0.000 1.467 35 H HN 0.233 nan 8.280 nan 0.000 0.500 36 P HA -0.094 nan 4.420 nan 0.000 0.225 36 P C 1.270 178.613 177.300 0.072 0.000 1.148 36 P CA 1.106 64.244 63.100 0.063 0.000 0.779 36 P CB 0.567 32.291 31.700 0.040 0.000 0.780 37 T N -0.527 114.081 114.554 0.089 0.000 2.739 37 T HA 0.063 4.412 4.350 -0.002 0.000 0.249 37 T C 0.888 175.633 174.700 0.075 0.000 1.050 37 T CA 0.174 62.320 62.100 0.076 0.000 1.165 37 T CB -0.777 68.129 68.868 0.063 0.000 0.872 37 T HN -0.046 nan 8.240 nan 0.000 0.411 38 L N 1.910 123.168 121.223 0.057 0.000 2.536 38 L HA 0.044 4.382 4.340 -0.002 0.000 0.294 38 L C 0.639 177.546 176.870 0.062 0.000 1.257 38 L CA 0.362 55.225 54.840 0.039 0.000 0.850 38 L CB 0.021 42.065 42.059 -0.026 0.000 1.105 38 L HN 0.343 nan 8.230 nan 0.000 0.517 39 E N 0.239 120.474 120.200 0.058 0.000 2.250 39 E HA 0.299 4.648 4.350 -0.002 0.000 0.265 39 E C -0.359 176.270 176.600 0.049 0.000 1.033 39 E CA -0.603 55.828 56.400 0.052 0.000 0.888 39 E CB 1.619 31.347 29.700 0.047 0.000 1.151 39 E HN 0.703 nan 8.360 nan 0.000 0.412 40 S N 1.337 117.063 115.700 0.044 0.000 2.686 40 S HA 0.352 4.821 4.470 -0.002 0.000 0.270 40 S C -0.015 174.608 174.600 0.038 0.000 1.194 40 S CA -0.745 57.481 58.200 0.043 0.000 0.990 40 S CB 0.785 64.008 63.200 0.039 0.000 1.029 40 S HN 0.537 nan 8.310 nan 0.000 0.560 41 N N -0.291 118.432 118.700 0.038 0.000 3.112 41 N HA 0.124 4.863 4.740 -0.002 0.000 0.231 41 N C -0.574 174.957 175.510 0.036 0.000 1.385 41 N CA -0.235 52.835 53.050 0.033 0.000 0.790 41 N CB 0.918 39.425 38.487 0.034 0.000 1.563 41 N HN 0.580 nan 8.380 nan 0.000 0.613 42 D N 0.572 120.992 120.400 0.032 0.000 2.244 42 D HA -0.233 4.406 4.640 -0.002 0.000 0.197 42 D C 1.009 177.332 176.300 0.038 0.000 1.006 42 D CA 1.211 55.232 54.000 0.034 0.000 0.888 42 D CB 0.398 41.215 40.800 0.028 0.000 0.912 42 D HN 0.622 nan 8.370 nan 0.000 0.452 43 D N 0.280 120.698 120.400 0.030 0.000 2.117 43 D HA -0.072 4.567 4.640 -0.002 0.000 0.198 43 D C 2.002 178.331 176.300 0.049 0.000 0.982 43 D CA 1.169 55.186 54.000 0.027 0.000 0.828 43 D CB 0.155 40.959 40.800 0.007 0.000 0.967 43 D HN 0.120 nan 8.370 nan 0.000 0.464 44 A N 0.941 123.791 122.820 0.050 0.000 1.855 44 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 44 A C 2.555 180.209 177.584 0.117 0.000 1.191 44 A CA 0.851 52.934 52.037 0.077 0.000 0.613 44 A CB -0.880 18.154 19.000 0.057 0.000 0.829 44 A HN 0.317 nan 8.150 nan 0.000 0.442 45 L N -0.713 120.557 121.223 0.079 0.000 2.265 45 L HA -0.191 4.148 4.340 -0.002 0.000 0.215 45 L C 2.668 179.585 176.870 0.078 0.000 1.117 45 L CA 1.402 56.283 54.840 0.068 0.000 0.782 45 L CB -0.452 41.640 42.059 0.054 0.000 0.914 45 L HN 0.565 nan 8.230 nan 0.000 0.441 46 Q N -1.091 118.763 119.800 0.090 0.000 2.435 46 Q HA -0.191 4.147 4.340 -0.002 0.000 0.207 46 Q C 1.893 177.972 176.000 0.131 0.000 0.956 46 Q CA 0.882 56.738 55.803 0.090 0.000 0.917 46 Q CB 0.173 28.948 28.738 0.062 0.000 0.997 46 Q HN 0.507 nan 8.270 nan 0.000 0.497 47 Y N -0.970 119.328 120.300 -0.003 0.000 2.301 47 Y HA -0.031 4.518 4.550 -0.002 0.000 0.295 47 Y C 1.789 177.672 175.900 -0.028 0.000 1.126 47 Y CA 0.716 58.807 58.100 -0.016 0.000 1.154 47 Y CB -0.194 38.246 38.460 -0.034 0.000 1.075 47 Y HN -0.125 nan 8.280 nan 0.000 0.534 48 V N 1.191 121.061 119.914 -0.074 0.000 2.324 48 V HA -0.333 3.786 4.120 -0.002 0.000 0.250 48 V C 2.355 178.352 176.094 -0.161 0.000 1.060 48 V CA 2.394 64.578 62.300 -0.193 0.000 1.042 48 V CB -0.724 31.051 31.823 -0.079 0.000 0.650 48 V HN 0.510 nan 8.190 nan 0.000 0.450 49 E N 0.342 120.519 120.200 -0.038 0.000 2.031 49 E HA -0.311 4.038 4.350 -0.002 0.000 0.193 49 E C 2.289 178.907 176.600 0.031 0.000 0.994 49 E CA 1.684 58.105 56.400 0.035 0.000 0.800 49 E CB -0.213 29.559 29.700 0.121 0.000 0.752 49 E HN 0.732 nan 8.360 nan 0.000 0.447 50 E N 0.133 120.364 120.200 0.053 0.000 2.219 50 E HA -0.212 4.137 4.350 -0.002 0.000 0.198 50 E C 2.108 178.650 176.600 -0.096 0.000 0.998 50 E CA 1.033 57.506 56.400 0.122 0.000 0.818 50 E CB -0.012 29.770 29.700 0.138 0.000 0.741 50 E HN 0.359 nan 8.360 nan 0.000 0.477 51 L N 0.222 121.293 121.223 -0.254 0.000 2.084 51 L HA -0.107 4.232 4.340 -0.002 0.000 0.202 51 L C 2.439 179.234 176.870 -0.125 0.000 1.074 51 L CA 0.276 54.949 54.840 -0.277 0.000 0.757 51 L CB -0.360 41.351 42.059 -0.580 0.000 0.918 51 L HN 0.212 nan 8.230 nan 0.000 0.444 52 I N 0.412 120.900 120.570 -0.136 0.000 2.315 52 I HA -0.294 3.875 4.170 -0.002 0.000 0.251 52 I C 2.463 178.512 176.117 -0.114 0.000 1.125 52 I CA 1.735 63.004 61.300 -0.050 0.000 1.392 52 I CB -0.915 37.070 38.000 -0.025 0.000 1.065 52 I HN 0.292 nan 8.210 nan 0.000 0.424 53 L N -0.369 120.717 121.223 -0.228 0.000 2.072 53 L HA -0.190 4.149 4.340 -0.002 0.000 0.205 53 L C 2.557 178.921 176.870 -0.843 0.000 1.079 53 L CA 0.844 55.338 54.840 -0.577 0.000 0.752 53 L CB -0.573 41.127 42.059 -0.599 0.000 0.906 53 L HN 0.194 nan 8.230 nan 0.000 0.436 54 Q N 0.503 119.995 119.800 -0.514 0.000 2.226 54 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 54 Q C 1.945 177.771 176.000 -0.290 0.000 0.975 54 Q CA 1.558 57.116 55.803 -0.409 0.000 0.866 54 Q CB -0.209 28.422 28.738 -0.180 0.000 0.915 54 Q HN 0.374 nan 8.270 nan 0.000 0.440 55 L N -0.669 120.458 121.223 -0.161 0.000 2.044 55 L HA -0.012 4.326 4.340 -0.002 0.000 0.205 55 L C 1.966 178.773 176.870 -0.105 0.000 1.075 55 L CA 1.464 56.258 54.840 -0.075 0.000 0.747 55 L CB -0.979 41.140 42.059 0.101 0.000 0.903 55 L HN 0.407 nan 8.230 nan 0.000 0.435 56 L N 0.512 121.639 121.223 -0.160 0.000 2.013 56 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 56 L C 1.446 178.252 176.870 -0.106 0.000 1.073 56 L CA 1.512 56.292 54.840 -0.101 0.000 0.753 56 L CB -1.036 40.970 42.059 -0.088 0.000 0.890 56 L HN 0.613 nan 8.230 nan 0.000 0.432 60 C N 0.819 120.135 119.300 0.027 0.000 2.522 60 C HA -0.050 4.409 4.460 -0.002 0.000 0.271 60 C C 2.407 177.412 174.990 0.025 0.000 1.425 60 C CA 0.945 59.981 59.018 0.031 0.000 1.751 60 C CB -0.568 27.194 27.740 0.036 0.000 1.775 60 C HN 0.498 nan 8.230 nan 0.000 0.557 61 Q N 1.266 121.078 119.800 0.020 0.000 2.172 61 Q HA -0.039 4.300 4.340 -0.002 0.000 0.200 61 Q C 2.090 178.110 176.000 0.034 0.000 0.964 61 Q CA 1.391 57.206 55.803 0.019 0.000 0.855 61 Q CB -0.114 28.626 28.738 0.004 0.000 0.918 61 Q HN 0.626 nan 8.270 nan 0.000 0.444 62 A N 0.254 123.096 122.820 0.037 0.000 2.252 62 A HA -0.026 4.292 4.320 -0.002 0.000 0.207 62 A C 0.141 177.771 177.584 0.077 0.000 1.194 62 A CA 0.181 52.244 52.037 0.044 0.000 0.809 62 A CB -0.207 18.811 19.000 0.032 0.000 0.814 62 A HN 0.554 nan 8.150 nan 0.000 0.482 63 Q N -1.418 118.446 119.800 0.107 0.000 2.431 63 Q HA -0.155 4.184 4.340 -0.002 0.000 0.344 63 Q C -2.210 173.936 176.000 0.243 0.000 1.384 63 Q CA 0.178 56.110 55.803 0.215 0.000 0.984 63 Q CB -1.760 27.138 28.738 0.267 0.000 1.204 63 Q HN 0.458 nan 8.270 nan 0.000 0.392 64 P HA -0.072 nan 4.420 nan 0.000 0.264 64 P C 0.398 177.800 177.300 0.171 0.000 1.193 64 P CA 0.113 63.291 63.100 0.130 0.000 0.763 64 P CB 0.765 32.526 31.700 0.102 0.000 0.810 65 R N 1.399 121.938 120.500 0.065 0.000 2.062 65 R HA 0.106 4.445 4.340 -0.002 0.000 0.218 65 R C 1.219 177.529 176.300 0.017 0.000 1.161 65 R CA 1.124 57.227 56.100 0.005 0.000 0.994 65 R CB -0.843 29.409 30.300 -0.080 0.000 0.888 65 R HN 0.618 nan 8.270 nan 0.000 0.442 66 S N -0.903 114.787 115.700 -0.016 0.000 2.776 66 S HA 0.584 5.053 4.470 -0.002 0.000 0.306 66 S C 1.188 175.740 174.600 -0.080 0.000 1.114 66 S CA -0.192 57.983 58.200 -0.041 0.000 0.973 66 S CB 1.346 64.510 63.200 -0.061 0.000 1.250 66 S HN 0.175 nan 8.310 nan 0.000 0.549 67 A N 1.041 123.768 122.820 -0.155 0.000 1.865 67 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 67 A C 2.417 179.758 177.584 -0.404 0.000 1.191 67 A CA 2.297 54.129 52.037 -0.342 0.000 0.623 67 A CB -1.705 17.048 19.000 -0.413 0.000 0.826 67 A HN 0.914 nan 8.150 nan 0.000 0.444 68 S N -0.292 115.247 115.700 -0.269 0.000 2.359 68 S HA -0.230 4.238 4.470 -0.002 0.000 0.224 68 S C 1.718 176.251 174.600 -0.110 0.000 1.035 68 S CA 1.770 59.853 58.200 -0.194 0.000 1.018 68 S CB -0.711 62.412 63.200 -0.128 0.000 0.876 68 S HN 0.575 nan 8.310 nan 0.000 0.448 69 D N 0.409 120.763 120.400 -0.076 0.000 2.220 69 D HA -0.115 4.523 4.640 -0.002 0.000 0.198 69 D C 1.981 178.281 176.300 -0.000 0.000 1.001 69 D CA 1.461 55.444 54.000 -0.029 0.000 0.875 69 D CB -0.280 40.513 40.800 -0.011 0.000 0.921 69 D HN 0.361 nan 8.370 nan 0.000 0.454 70 V N 0.851 120.778 119.914 0.022 0.000 2.346 70 V HA -0.169 3.950 4.120 -0.002 0.000 0.244 70 V C 2.499 178.658 176.094 0.109 0.000 1.037 70 V CA 1.435 63.795 62.300 0.100 0.000 1.029 70 V CB -0.456 31.523 31.823 0.259 0.000 0.663 70 V HN 0.162 nan 8.190 nan 0.000 0.454 71 E N 0.512 120.808 120.200 0.161 0.000 2.086 71 E HA -0.321 4.027 4.350 -0.002 0.000 0.200 71 E C 2.113 178.715 176.600 0.004 0.000 1.012 71 E CA 2.180 58.657 56.400 0.129 0.000 0.812 71 E CB -0.106 29.619 29.700 0.042 0.000 0.743 71 E HN 0.726 nan 8.360 nan 0.000 0.453 72 E N -0.201 119.990 120.200 -0.014 0.000 2.038 72 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 72 E C 2.272 178.853 176.600 -0.031 0.000 1.000 72 E CA 1.211 57.596 56.400 -0.026 0.000 0.803 72 E CB -0.183 29.503 29.700 -0.023 0.000 0.750 72 E HN 0.043 nan 8.360 nan 0.000 0.448 73 R N 1.064 121.547 120.500 -0.028 0.000 2.096 73 R HA -0.170 4.169 4.340 -0.002 0.000 0.240 73 R C 2.116 178.375 176.300 -0.070 0.000 1.139 73 R CA 1.404 57.485 56.100 -0.031 0.000 0.952 73 R CB -0.849 29.439 30.300 -0.020 0.000 0.854 73 R HN 0.059 nan 8.270 nan 0.000 0.436 74 V N 0.230 120.042 119.914 -0.170 0.000 2.307 74 V HA -0.190 3.928 4.120 -0.002 0.000 0.245 74 V C 2.133 178.128 176.094 -0.165 0.000 1.045 74 V CA 2.045 64.112 62.300 -0.388 0.000 1.024 74 V CB -0.594 30.850 31.823 -0.632 0.000 0.651 74 V HN 0.383 nan 8.190 nan 0.000 0.449 75 Q N -0.283 119.457 119.800 -0.099 0.000 2.561 75 Q HA -0.112 4.227 4.340 -0.002 0.000 0.217 75 Q C 1.739 177.734 176.000 -0.008 0.000 0.980 75 Q CA 1.400 57.179 55.803 -0.040 0.000 0.927 75 Q CB -0.100 28.614 28.738 -0.040 0.000 0.980 75 Q HN 0.593 nan 8.270 nan 0.000 0.525 76 K N -2.298 118.103 120.400 0.002 0.000 2.474 76 K HA 0.138 4.457 4.320 -0.002 0.000 0.202 76 K C 1.656 178.283 176.600 0.044 0.000 1.248 76 K CA 0.762 57.057 56.287 0.015 0.000 0.946 76 K CB 0.758 33.258 32.500 0.001 0.000 1.102 76 K HN 0.209 nan 8.250 nan 0.000 0.541 77 S N 0.092 115.845 115.700 0.088 0.000 2.510 77 S HA 0.152 4.621 4.470 -0.002 0.000 0.230 77 S C 0.595 175.320 174.600 0.208 0.000 1.066 77 S CA -0.319 57.956 58.200 0.125 0.000 0.941 77 S CB -0.349 62.933 63.200 0.137 0.000 0.829 77 S HN -0.046 nan 8.310 nan 0.000 0.530 78 F N 4.583 124.514 119.950 -0.032 0.000 2.590 78 F HA 0.356 4.882 4.527 -0.002 0.000 0.389 78 F C -2.304 173.501 175.800 0.008 0.000 1.049 78 F CA -2.254 55.738 58.000 -0.014 0.000 1.199 78 F CB -0.577 38.430 39.000 0.011 0.000 1.058 78 F HN 0.105 nan 8.300 nan 0.000 0.556 79 P HA -0.032 nan 4.420 nan 0.000 0.267 79 P C -0.665 176.711 177.300 0.126 0.000 1.200 79 P CA 0.049 63.196 63.100 0.078 0.000 0.772 79 P CB 0.315 32.025 31.700 0.017 0.000 0.855 80 H N 4.136 123.222 119.070 0.027 0.000 2.764 80 H HA 0.122 4.677 4.556 -0.002 0.000 0.341 80 H C -1.508 173.848 175.328 0.046 0.000 1.072 80 H CA -1.046 55.003 56.048 0.003 0.000 1.444 80 H CB 0.287 30.037 29.762 -0.020 0.000 1.458 80 H HN 0.317 nan 8.280 nan 0.000 0.572 81 P HA -0.058 nan 4.420 nan 0.000 0.221 81 P C 1.611 178.803 177.300 -0.180 0.000 1.155 81 P CA 0.289 63.073 63.100 -0.528 0.000 0.812 81 P CB 0.279 31.979 31.700 -0.000 0.000 0.801 82 I N 1.834 122.510 120.570 0.176 0.000 2.141 82 I HA -0.369 3.799 4.170 -0.002 0.000 0.243 82 I C 1.969 178.286 176.117 0.334 0.000 1.035 82 I CA 2.137 63.658 61.300 0.369 0.000 1.302 82 I CB -0.887 37.276 38.000 0.271 0.000 1.006 82 I HN 0.125 nan 8.210 nan 0.000 0.413 83 D N 0.355 120.907 120.400 0.253 0.000 2.106 83 D HA -0.326 4.313 4.640 -0.002 0.000 0.191 83 D C 2.090 178.397 176.300 0.011 0.000 0.997 83 D CA 2.109 56.230 54.000 0.203 0.000 0.834 83 D CB -0.744 40.146 40.800 0.150 0.000 0.956 83 D HN 0.485 nan 8.370 nan 0.000 0.448 84 K N 0.248 120.565 120.400 -0.139 0.000 1.991 84 K HA -0.166 4.153 4.320 -0.002 0.000 0.212 84 K C 2.531 179.003 176.600 -0.213 0.000 1.049 84 K CA 1.651 57.762 56.287 -0.293 0.000 0.932 84 K CB -0.425 31.716 32.500 -0.599 0.000 0.717 84 K HN 0.314 nan 8.250 nan 0.000 0.441 85 W N 0.640 121.941 121.300 0.001 0.000 2.338 85 W HA -0.196 4.463 4.660 -0.002 0.000 0.304 85 W C 2.435 178.736 176.519 -0.365 0.000 1.212 85 W CA 0.382 57.663 57.345 -0.107 0.000 1.264 85 W CB -0.352 29.127 29.460 0.031 0.000 1.142 85 W HN 0.261 nan 8.180 nan 0.000 0.512 86 A N 1.064 123.854 122.820 -0.051 0.000 1.859 86 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 86 A C 1.846 179.278 177.584 -0.254 0.000 1.198 86 A CA 2.133 54.030 52.037 -0.233 0.000 0.629 86 A CB -1.136 17.950 19.000 0.144 0.000 0.830 86 A HN 0.302 nan 8.150 nan 0.000 0.446 87 I N -0.254 120.223 120.570 -0.154 0.000 2.163 87 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 87 I C 2.988 179.081 176.117 -0.041 0.000 1.085 87 I CA 1.175 62.420 61.300 -0.092 0.000 1.347 87 I CB -0.496 37.489 38.000 -0.026 0.000 1.044 87 I HN 0.387 nan 8.210 nan 0.000 0.408 88 A N 0.190 122.990 122.820 -0.033 0.000 1.986 88 A HA -0.313 4.006 4.320 -0.002 0.000 0.220 88 A C 2.028 179.600 177.584 -0.020 0.000 1.171 88 A CA 2.476 54.520 52.037 0.013 0.000 0.640 88 A CB -0.579 18.478 19.000 0.095 0.000 0.811 88 A HN 0.476 nan 8.150 nan 0.000 0.451 89 D N -0.894 119.433 120.400 -0.123 0.000 2.216 89 D HA 0.153 4.792 4.640 -0.002 0.000 0.208 89 D C 2.080 178.320 176.300 -0.100 0.000 0.960 89 D CA 1.241 55.157 54.000 -0.140 0.000 0.861 89 D CB -0.203 40.410 40.800 -0.311 0.000 0.985 89 D HN 0.285 nan 8.370 nan 0.000 0.493 90 A N 0.335 123.054 122.820 -0.167 0.000 1.897 90 A HA -0.132 4.187 4.320 -0.002 0.000 0.215 90 A C 2.103 179.757 177.584 0.116 0.000 1.181 90 A CA 1.319 53.225 52.037 -0.219 0.000 0.620 90 A CB -0.698 17.832 19.000 -0.783 0.000 0.821 90 A HN 0.331 nan 8.150 nan 0.000 0.443 91 Q N -0.484 119.464 119.800 0.247 0.000 2.515 91 Q HA 0.027 4.366 4.340 -0.002 0.000 0.212 91 Q C 1.308 177.378 176.000 0.116 0.000 0.970 91 Q CA 0.924 56.891 55.803 0.274 0.000 0.941 91 Q CB -0.056 28.792 28.738 0.184 0.000 0.998 91 Q HN 0.542 nan 8.270 nan 0.000 0.518 92 S N -1.731 114.016 115.700 0.078 0.000 2.559 92 S HA 0.347 4.816 4.470 -0.002 0.000 0.226 92 S C 0.857 175.483 174.600 0.044 0.000 1.000 92 S CA 0.279 58.507 58.200 0.046 0.000 0.948 92 S CB 0.633 63.849 63.200 0.028 0.000 0.870 92 S HN 0.413 nan 8.310 nan 0.000 0.497 93 A N 0.955 123.811 122.820 0.059 0.000 2.390 93 A HA 0.431 4.750 4.320 -0.002 0.000 0.232 93 A C 1.381 179.001 177.584 0.060 0.000 1.233 93 A CA -0.086 51.981 52.037 0.050 0.000 0.907 93 A CB -0.363 18.659 19.000 0.036 0.000 0.967 93 A HN 0.702 nan 8.150 nan 0.000 0.512 94 I N -4.162 116.452 120.570 0.072 0.000 4.057 94 I HA 0.343 4.512 4.170 -0.002 0.000 0.334 94 I C 0.369 176.507 176.117 0.035 0.000 1.308 94 I CA -0.064 61.269 61.300 0.054 0.000 1.125 94 I CB 0.136 38.166 38.000 0.050 0.000 1.034 94 I HN 0.015 nan 8.210 nan 0.000 0.401 103 L N -0.363 120.883 121.223 0.039 0.000 2.053 103 L HA -0.069 4.269 4.340 -0.002 0.000 0.572 103 L C 0.418 177.316 176.870 0.045 0.000 1.000 103 L CA 0.940 55.806 54.840 0.044 0.000 1.241 103 L CB -1.400 40.686 42.059 0.044 0.000 1.982 103 L HN 0.394 nan 8.230 nan 0.000 1.021 104 S N 3.212 118.939 115.700 0.045 0.000 2.456 104 S HA 0.280 4.748 4.470 -0.002 0.000 0.224 104 S C 0.588 175.221 174.600 0.053 0.000 1.035 104 S CA 0.172 58.399 58.200 0.045 0.000 0.940 104 S CB -0.053 63.170 63.200 0.038 0.000 0.799 104 S HN 0.433 nan 8.310 nan 0.000 0.508 105 L N 3.581 124.841 121.223 0.061 0.000 2.506 105 L HA 0.144 4.483 4.340 -0.002 0.000 0.281 105 L C -1.970 174.948 176.870 0.080 0.000 1.228 105 L CA -1.152 53.733 54.840 0.075 0.000 0.850 105 L CB -0.558 41.552 42.059 0.085 0.000 1.110 105 L HN 0.048 nan 8.230 nan 0.000 0.496 106 P HA -0.026 nan 4.420 nan 0.000 0.259 106 P C 0.669 178.029 177.300 0.100 0.000 1.635 106 P CA 0.251 63.401 63.100 0.084 0.000 1.199 106 P CB 0.662 32.409 31.700 0.078 0.000 1.850 107 V N 3.780 123.752 119.914 0.098 0.000 2.407 107 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 107 V C 2.037 178.220 176.094 0.148 0.000 1.041 107 V CA 1.553 63.919 62.300 0.111 0.000 1.040 107 V CB -0.602 31.270 31.823 0.082 0.000 0.671 107 V HN 0.292 nan 8.190 nan 0.000 0.455 108 E N -0.192 120.092 120.200 0.140 0.000 2.331 108 E HA -0.228 4.121 4.350 -0.002 0.000 0.199 108 E C 1.907 178.570 176.600 0.105 0.000 1.008 108 E CA 1.115 57.605 56.400 0.149 0.000 0.843 108 E CB -0.051 29.710 29.700 0.102 0.000 0.761 108 E HN 0.620 nan 8.360 nan 0.000 0.507 109 K N -0.186 120.260 120.400 0.076 0.000 2.335 109 K HA 0.161 4.480 4.320 -0.002 0.000 0.195 109 K C 1.973 178.578 176.600 0.008 0.000 1.058 109 K CA 0.055 56.352 56.287 0.016 0.000 0.988 109 K CB 0.441 32.932 32.500 -0.015 0.000 0.880 109 K HN 0.039 nan 8.250 nan 0.000 0.513 110 I N 0.775 121.397 120.570 0.088 0.000 2.233 110 I HA -0.257 3.912 4.170 -0.002 0.000 0.243 110 I C 2.465 178.703 176.117 0.201 0.000 1.093 110 I CA 1.219 62.607 61.300 0.147 0.000 1.380 110 I CB -0.389 37.751 38.000 0.232 0.000 1.067 110 I HN 0.303 nan 8.210 nan 0.000 0.413 111 H N 1.623 120.748 119.070 0.092 0.000 2.297 111 H HA -0.228 4.327 4.556 -0.002 0.000 0.289 111 H C -0.602 174.772 175.328 0.076 0.000 1.105 111 H CA 2.253 58.361 56.048 0.101 0.000 1.219 111 H CB -0.813 29.043 29.762 0.156 0.000 1.351 111 H HN 0.154 nan 8.280 nan 0.000 0.481 112 P HA -0.167 nan 4.420 nan 0.000 0.213 112 P C 1.756 179.049 177.300 -0.013 0.000 1.170 112 P CA 1.378 64.442 63.100 -0.061 0.000 0.898 112 P CB -0.146 31.501 31.700 -0.089 0.000 0.787 113 L N -1.424 119.778 121.223 -0.034 0.000 2.129 113 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 113 L C 2.462 179.404 176.870 0.119 0.000 1.087 113 L CA 1.275 56.090 54.840 -0.040 0.000 0.757 113 L CB -1.057 40.825 42.059 -0.295 0.000 0.896 113 L HN -0.014 nan 8.230 nan 0.000 0.434 114 L N -0.220 121.110 121.223 0.178 0.000 2.013 114 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 114 L C 2.661 179.569 176.870 0.063 0.000 1.073 114 L CA 1.636 56.574 54.840 0.163 0.000 0.753 114 L CB -0.603 41.571 42.059 0.192 0.000 0.890 114 L HN 0.268 nan 8.230 nan 0.000 0.432 115 K N 0.011 120.449 120.400 0.062 0.000 2.103 115 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 115 K C 1.623 178.205 176.600 -0.031 0.000 1.048 115 K CA 1.256 57.549 56.287 0.009 0.000 0.930 115 K CB -0.173 32.344 32.500 0.029 0.000 0.716 115 K HN 0.272 nan 8.250 nan 0.000 0.444 116 E N 0.823 121.016 120.200 -0.012 0.000 2.321 116 E HA -0.029 4.319 4.350 -0.002 0.000 0.189 116 E C 0.304 176.889 176.600 -0.024 0.000 1.125 116 E CA -0.093 56.295 56.400 -0.021 0.000 1.005 116 E CB 0.235 29.921 29.700 -0.024 0.000 1.140 116 E HN 0.050 nan 8.360 nan 0.000 0.457 117 V N -0.990 118.895 119.914 -0.049 0.000 3.359 117 V HA -0.051 4.068 4.120 -0.002 0.000 0.204 117 V C 1.676 177.696 176.094 -0.123 0.000 1.410 117 V CA -0.071 62.188 62.300 -0.069 0.000 1.303 117 V CB -0.134 31.655 31.823 -0.057 0.000 1.198 117 V HN 0.240 nan 8.190 nan 0.000 0.531 118 L N 1.406 122.501 121.223 -0.214 0.000 2.191 118 L HA 0.093 4.432 4.340 -0.002 0.000 0.212 118 L C 1.940 178.498 176.870 -0.521 0.000 1.103 118 L CA 1.752 56.320 54.840 -0.454 0.000 0.769 118 L CB -0.620 40.971 42.059 -0.780 0.000 0.908 118 L HN 0.693 nan 8.230 nan 0.000 0.438 119 G N -1.459 107.147 108.800 -0.322 0.000 2.176 119 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.232 119 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.232 119 G C 0.081 174.961 174.900 -0.034 0.000 0.986 119 G CA 0.211 45.228 45.100 -0.139 0.000 0.643 119 G HN 0.435 nan 8.290 nan 0.000 0.522 120 Y N -1.602 118.719 120.300 0.035 0.000 2.974 120 Y HA 0.838 5.387 4.550 -0.002 0.000 0.310 120 Y C -0.161 175.766 175.900 0.045 0.000 1.551 120 Y CA -1.618 56.502 58.100 0.034 0.000 1.084 120 Y CB 0.409 38.887 38.460 0.030 0.000 1.446 120 Y HN 0.169 nan 8.280 nan 0.000 0.472 121 K N 1.672 122.334 120.400 0.436 0.000 2.118 121 K HA 0.771 5.089 4.320 -0.002 0.000 0.254 121 K C -1.065 175.751 176.600 0.360 0.000 0.961 121 K CA -0.710 55.753 56.287 0.293 0.000 0.876 121 K CB 1.329 33.929 32.500 0.167 0.000 1.077 121 K HN 0.832 nan 8.250 nan 0.000 0.440 122 I N -0.862 119.879 120.570 0.285 0.000 2.994 122 I HA 0.397 4.566 4.170 -0.002 0.000 0.306 122 I C -0.595 175.651 176.117 0.215 0.000 1.195 122 I CA -1.145 60.300 61.300 0.243 0.000 1.001 122 I CB 1.933 40.083 38.000 0.249 0.000 1.244 122 I HN 0.499 nan 8.210 nan 0.000 0.437 123 D N 1.486 121.967 120.400 0.135 0.000 2.312 123 D HA -0.012 4.627 4.640 -0.002 0.000 0.244 123 D C 0.395 176.748 176.300 0.089 0.000 1.328 123 D CA 0.325 54.400 54.000 0.125 0.000 0.965 123 D CB 0.616 41.456 40.800 0.066 0.000 1.140 123 D HN 0.781 nan 8.370 nan 0.000 0.523 124 H N -0.338 118.715 119.070 -0.029 0.000 2.384 124 H HA 0.017 4.571 4.556 -0.002 0.000 0.300 124 H C 1.825 177.057 175.328 -0.161 0.000 1.057 124 H CA 1.431 57.362 56.048 -0.194 0.000 1.370 124 H CB 0.300 30.052 29.762 -0.017 0.000 1.417 124 H HN 0.308 nan 8.280 nan 0.000 0.527 125 Q N -0.142 119.612 119.800 -0.077 0.000 2.133 125 Q HA -0.171 4.168 4.340 -0.002 0.000 0.208 125 Q C 2.367 178.304 176.000 -0.106 0.000 0.991 125 Q CA 1.895 57.639 55.803 -0.097 0.000 0.867 125 Q CB -0.188 28.524 28.738 -0.044 0.000 0.911 125 Q HN 0.332 nan 8.270 nan 0.000 0.417 126 V N 0.763 120.624 119.914 -0.088 0.000 2.250 126 V HA -0.342 3.777 4.120 -0.002 0.000 0.250 126 V C 2.282 178.356 176.094 -0.034 0.000 1.060 126 V CA 2.180 64.466 62.300 -0.023 0.000 1.030 126 V CB -0.857 30.968 31.823 0.004 0.000 0.643 126 V HN 0.328 nan 8.190 nan 0.000 0.445 127 S N -0.102 115.481 115.700 -0.195 0.000 2.365 127 S HA -0.228 4.241 4.470 -0.002 0.000 0.221 127 S C 2.015 176.529 174.600 -0.144 0.000 1.037 127 S CA 1.830 59.908 58.200 -0.203 0.000 1.060 127 S CB -0.549 62.381 63.200 -0.450 0.000 0.974 127 S HN 0.362 nan 8.310 nan 0.000 0.427 128 V N 0.694 120.459 119.914 -0.249 0.000 2.278 128 V HA -0.256 3.863 4.120 -0.002 0.000 0.251 128 V C 1.985 178.076 176.094 -0.005 0.000 1.062 128 V CA 2.253 64.478 62.300 -0.126 0.000 1.038 128 V CB -0.866 30.875 31.823 -0.137 0.000 0.646 128 V HN 0.494 nan 8.190 nan 0.000 0.447 129 Y N 0.340 120.578 120.300 -0.103 0.000 2.070 129 Y HA -0.243 4.306 4.550 -0.002 0.000 0.280 129 Y C 2.311 178.183 175.900 -0.046 0.000 1.148 129 Y CA 1.783 59.843 58.100 -0.067 0.000 1.125 129 Y CB -0.351 38.067 38.460 -0.071 0.000 0.975 129 Y HN 0.150 nan 8.280 nan 0.000 0.492 130 I N -1.117 119.468 120.570 0.025 0.000 2.091 130 I HA -0.374 3.795 4.170 -0.002 0.000 0.239 130 I C 2.263 178.356 176.117 -0.039 0.000 1.061 130 I CA 1.742 63.024 61.300 -0.030 0.000 1.317 130 I CB -0.851 37.175 38.000 0.043 0.000 1.031 130 I HN 0.072 nan 8.210 nan 0.000 0.401 131 V N 1.215 121.129 119.914 -0.000 0.000 2.324 131 V HA -0.344 3.775 4.120 -0.002 0.000 0.250 131 V C 2.749 178.849 176.094 0.009 0.000 1.060 131 V CA 2.029 64.347 62.300 0.028 0.000 1.042 131 V CB -1.199 30.648 31.823 0.039 0.000 0.650 131 V HN 0.544 nan 8.190 nan 0.000 0.450 132 A N -0.283 122.514 122.820 -0.038 0.000 1.917 132 A HA -0.188 4.130 4.320 -0.002 0.000 0.219 132 A C 2.397 179.955 177.584 -0.042 0.000 1.182 132 A CA 2.333 54.341 52.037 -0.047 0.000 0.633 132 A CB -0.675 18.264 19.000 -0.101 0.000 0.819 132 A HN 0.369 nan 8.150 nan 0.000 0.448 133 V N -0.124 119.717 119.914 -0.122 0.000 2.323 133 V HA -0.206 3.913 4.120 -0.002 0.000 0.244 133 V C 2.535 178.707 176.094 0.131 0.000 1.041 133 V CA 1.717 63.990 62.300 -0.044 0.000 1.025 133 V CB -0.722 30.982 31.823 -0.198 0.000 0.656 133 V HN 0.569 nan 8.190 nan 0.000 0.451 134 L N 0.024 121.300 121.223 0.089 0.000 2.042 134 L HA -0.253 4.085 4.340 -0.002 0.000 0.210 134 L C 2.606 179.545 176.870 0.114 0.000 1.076 134 L CA 2.191 57.101 54.840 0.117 0.000 0.749 134 L CB -0.512 41.602 42.059 0.092 0.000 0.893 134 L HN 0.473 nan 8.230 nan 0.000 0.432 135 E N -0.616 119.647 120.200 0.105 0.000 2.072 135 E HA -0.271 4.077 4.350 -0.002 0.000 0.191 135 E C 2.209 178.880 176.600 0.118 0.000 0.985 135 E CA 1.080 57.536 56.400 0.095 0.000 0.801 135 E CB -0.181 29.569 29.700 0.085 0.000 0.750 135 E HN 0.388 nan 8.360 nan 0.000 0.452 136 Y N 1.480 121.803 120.300 0.038 0.000 2.053 136 Y HA -0.273 4.276 4.550 -0.002 0.000 0.277 136 Y C 2.073 178.012 175.900 0.065 0.000 1.159 136 Y CA 1.851 59.982 58.100 0.052 0.000 1.125 136 Y CB -0.358 38.147 38.460 0.075 0.000 0.969 136 Y HN 0.107 nan 8.280 nan 0.000 0.492 137 I N -0.388 120.247 120.570 0.108 0.000 2.335 137 I HA -0.308 3.861 4.170 -0.002 0.000 0.251 137 I C 2.429 178.495 176.117 -0.086 0.000 1.129 137 I CA 1.623 62.927 61.300 0.006 0.000 1.402 137 I CB -1.691 36.416 38.000 0.179 0.000 1.069 137 I HN 0.234 nan 8.210 nan 0.000 0.424 138 S N 1.120 116.797 115.700 -0.038 0.000 2.348 138 S HA -0.138 4.331 4.470 -0.002 0.000 0.221 138 S C 2.265 176.807 174.600 -0.097 0.000 1.033 138 S CA 1.504 59.666 58.200 -0.064 0.000 1.010 138 S CB -0.362 62.832 63.200 -0.010 0.000 0.891 138 S HN 0.562 nan 8.310 nan 0.000 0.442 139 A N 1.568 124.327 122.820 -0.101 0.000 1.902 139 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 139 A C 1.905 179.377 177.584 -0.187 0.000 1.181 139 A CA 1.895 53.859 52.037 -0.123 0.000 0.623 139 A CB -0.865 18.073 19.000 -0.104 0.000 0.818 139 A HN 0.462 nan 8.150 nan 0.000 0.443 140 D N 0.253 120.474 120.400 -0.299 0.000 2.116 140 D HA -0.171 4.468 4.640 -0.002 0.000 0.193 140 D C 1.760 177.951 176.300 -0.181 0.000 0.998 140 D CA 1.648 55.462 54.000 -0.310 0.000 0.836 140 D CB -0.272 40.284 40.800 -0.407 0.000 0.951 140 D HN 0.504 nan 8.370 nan 0.000 0.449 141 I N 0.030 120.497 120.570 -0.172 0.000 2.113 141 I HA -0.274 3.894 4.170 -0.002 0.000 0.238 141 I C 2.604 178.672 176.117 -0.083 0.000 1.070 141 I CA 0.730 61.940 61.300 -0.149 0.000 1.332 141 I CB -0.348 37.523 38.000 -0.215 0.000 1.044 141 I HN 0.081 nan 8.210 nan 0.000 0.402 142 L N 0.520 121.704 121.223 -0.065 0.000 2.012 142 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 142 L C 2.648 179.548 176.870 0.050 0.000 1.073 142 L CA 1.558 56.399 54.840 0.002 0.000 0.748 142 L CB -0.687 41.372 42.059 0.000 0.000 0.891 142 L HN 0.233 nan 8.230 nan 0.000 0.431 143 K N 0.014 120.398 120.400 -0.026 0.000 2.074 143 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 143 K C 2.064 178.718 176.600 0.090 0.000 1.048 143 K CA 1.684 57.950 56.287 -0.035 0.000 0.926 143 K CB -0.126 32.301 32.500 -0.122 0.000 0.713 143 K HN 0.088 nan 8.250 nan 0.000 0.444 144 L N 0.440 121.678 121.223 0.025 0.000 1.993 144 L HA -0.022 4.317 4.340 -0.002 0.000 0.206 144 L C 2.169 179.081 176.870 0.070 0.000 1.074 144 L CA 2.170 57.029 54.840 0.031 0.000 0.746 144 L CB -1.086 40.957 42.059 -0.025 0.000 0.896 144 L HN 0.158 nan 8.230 nan 0.000 0.435 145 A N -0.073 122.774 122.820 0.045 0.000 1.915 145 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 145 A C 2.343 179.976 177.584 0.081 0.000 1.198 145 A CA 2.233 54.310 52.037 0.068 0.000 0.647 145 A CB -1.897 17.128 19.000 0.042 0.000 0.825 145 A HN 0.645 nan 8.150 nan 0.000 0.456 146 G N -0.695 108.155 108.800 0.083 0.000 2.440 146 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.218 146 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.218 146 G C 1.533 176.214 174.900 -0.365 0.000 1.154 146 G CA 1.168 46.162 45.100 -0.176 0.000 0.767 146 G HN 0.711 nan 8.290 nan 0.000 0.552 147 N N -0.754 117.922 118.700 -0.039 0.000 2.084 147 N HA -0.191 4.548 4.740 -0.002 0.000 0.190 147 N C 2.042 177.522 175.510 -0.050 0.000 1.030 147 N CA 1.109 54.136 53.050 -0.038 0.000 0.849 147 N CB -0.226 38.305 38.487 0.072 0.000 1.012 147 N HN 0.342 nan 8.380 nan 0.000 0.423 148 Y N 1.906 122.142 120.300 -0.108 0.000 2.181 148 Y HA -0.239 4.310 4.550 -0.002 0.000 0.284 148 Y C 1.984 177.786 175.900 -0.164 0.000 1.179 148 Y CA 1.220 59.249 58.100 -0.118 0.000 1.179 148 Y CB -0.537 37.859 38.460 -0.107 0.000 0.973 148 Y HN -0.106 nan 8.280 nan 0.000 0.519 149 V N 0.715 120.450 119.914 -0.299 0.000 2.229 149 V HA -0.290 3.829 4.120 -0.002 0.000 0.243 149 V C 2.426 178.299 176.094 -0.368 0.000 1.042 149 V CA 2.264 64.332 62.300 -0.387 0.000 1.000 149 V CB -0.700 30.983 31.823 -0.234 0.000 0.637 149 V HN 0.280 nan 8.190 nan 0.000 0.446 150 R N 0.337 120.636 120.500 -0.336 0.000 2.154 150 R HA -0.266 4.073 4.340 -0.002 0.000 0.248 150 R C 2.157 178.301 176.300 -0.260 0.000 1.155 150 R CA 2.026 57.935 56.100 -0.319 0.000 0.979 150 R CB -0.581 29.565 30.300 -0.256 0.000 0.869 150 R HN 0.577 nan 8.270 nan 0.000 0.452 151 N N 1.214 119.776 118.700 -0.231 0.000 2.171 151 N HA -0.089 4.650 4.740 -0.002 0.000 0.184 151 N C 1.604 176.991 175.510 -0.206 0.000 1.021 151 N CA 1.066 54.009 53.050 -0.178 0.000 0.854 151 N CB 0.050 38.461 38.487 -0.126 0.000 0.994 151 N HN 0.333 nan 8.380 nan 0.000 0.426 152 I N -2.495 117.884 120.570 -0.319 0.000 3.812 152 I HA 0.279 4.448 4.170 -0.002 0.000 0.320 152 I C -0.597 175.435 176.117 -0.141 0.000 1.276 152 I CA -0.230 60.900 61.300 -0.284 0.000 1.164 152 I CB -0.085 37.602 38.000 -0.522 0.000 1.009 152 I HN -0.074 nan 8.210 nan 0.000 0.431 153 R N 1.521 121.911 120.500 -0.182 0.000 2.717 153 R HA -0.226 4.113 4.340 -0.002 0.000 0.298 153 R C -0.612 175.724 176.300 0.060 0.000 0.971 153 R CA 0.564 56.565 56.100 -0.164 0.000 0.773 153 R CB -2.580 27.717 30.300 -0.004 0.000 2.073 153 R HN 0.629 nan 8.270 nan 0.000 0.494 154 H N -0.053 118.843 119.070 -0.290 0.000 3.207 154 H HA 0.128 4.683 4.556 -0.002 0.000 0.237 154 H C 0.029 175.475 175.328 0.197 0.000 0.959 154 H CA 0.964 57.004 56.048 -0.014 0.000 1.091 154 H CB 0.225 29.918 29.762 -0.114 0.000 1.447 154 H HN 0.531 nan 8.280 nan 0.000 0.477 155 Y N -0.112 120.194 120.300 0.011 0.000 4.604 155 Y HA -0.282 4.267 4.550 -0.002 0.000 0.230 155 Y C 0.155 176.047 175.900 -0.014 0.000 1.066 155 Y CA 1.181 59.267 58.100 -0.023 0.000 1.990 155 Y CB -1.863 36.575 38.460 -0.037 0.000 1.619 155 Y HN 0.358 nan 8.280 nan 0.000 0.649 156 E N 0.049 120.318 120.200 0.115 0.000 2.388 156 E HA 0.513 4.862 4.350 -0.002 0.000 0.289 156 E C -1.172 175.473 176.600 0.074 0.000 0.944 156 E CA -0.723 55.729 56.400 0.086 0.000 0.792 156 E CB 1.063 30.812 29.700 0.083 0.000 1.239 156 E HN 0.219 nan 8.360 nan 0.000 0.412 157 I N 4.088 124.688 120.570 0.051 0.000 2.269 157 I HA 0.174 4.343 4.170 -0.002 0.000 0.293 157 I C 0.079 176.231 176.117 0.058 0.000 1.106 157 I CA -0.144 61.186 61.300 0.050 0.000 1.248 157 I CB 0.945 38.971 38.000 0.044 0.000 1.444 157 I HN 0.395 nan 8.210 nan 0.000 0.497 158 T N 4.907 119.502 114.554 0.068 0.000 2.904 158 T HA 0.065 4.414 4.350 -0.002 0.000 0.290 158 T C 1.303 176.016 174.700 0.022 0.000 1.018 158 T CA -0.546 61.583 62.100 0.049 0.000 1.075 158 T CB 1.808 70.715 68.868 0.064 0.000 0.986 158 T HN 0.573 nan 8.240 nan 0.000 0.523 159 K N 0.948 121.341 120.400 -0.011 0.000 2.113 159 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 159 K C 2.118 178.639 176.600 -0.132 0.000 1.047 159 K CA 1.304 57.551 56.287 -0.067 0.000 0.928 159 K CB 0.056 32.486 32.500 -0.116 0.000 0.716 159 K HN 0.410 nan 8.250 nan 0.000 0.446 160 Q N 0.943 120.687 119.800 -0.093 0.000 2.079 160 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 160 Q C 1.569 177.540 176.000 -0.048 0.000 0.974 160 Q CA 1.495 57.242 55.803 -0.094 0.000 0.840 160 Q CB -0.156 28.553 28.738 -0.048 0.000 0.898 160 Q HN 0.426 nan 8.270 nan 0.000 0.430 161 D N 0.342 120.758 120.400 0.027 0.000 2.158 161 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 161 D C 1.977 178.286 176.300 0.014 0.000 0.995 161 D CA 0.962 55.034 54.000 0.120 0.000 0.846 161 D CB -0.149 40.751 40.800 0.167 0.000 0.941 161 D HN 0.334 nan 8.370 nan 0.000 0.456 162 I N 0.935 121.504 120.570 -0.001 0.000 2.252 162 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 162 I C 2.318 178.403 176.117 -0.053 0.000 1.102 162 I CA 0.969 62.265 61.300 -0.007 0.000 1.385 162 I CB -0.148 37.896 38.000 0.073 0.000 1.064 162 I HN -0.061 nan 8.210 nan 0.000 0.414 163 K N 0.563 120.916 120.400 -0.078 0.000 2.044 163 K HA -0.165 4.153 4.320 -0.002 0.000 0.210 163 K C 2.058 178.568 176.600 -0.151 0.000 1.049 163 K CA 1.536 57.766 56.287 -0.094 0.000 0.927 163 K CB -0.380 32.028 32.500 -0.154 0.000 0.713 163 K HN 0.160 nan 8.250 nan 0.000 0.443 164 V N 1.777 121.551 119.914 -0.234 0.000 2.244 164 V HA -0.159 3.960 4.120 -0.002 0.000 0.244 164 V C 1.575 177.370 176.094 -0.498 0.000 1.042 164 V CA 1.258 63.331 62.300 -0.378 0.000 1.006 164 V CB -0.838 30.665 31.823 -0.533 0.000 0.641 164 V HN 0.400 nan 8.190 nan 0.000 0.446 168 A N -0.247 122.503 122.820 -0.116 0.000 2.095 168 A HA 0.206 4.525 4.320 -0.002 0.000 0.212 168 A C 0.682 178.234 177.584 -0.054 0.000 1.162 168 A CA 1.257 53.239 52.037 -0.091 0.000 0.753 168 A CB -0.300 18.621 19.000 -0.131 0.000 0.840 168 A HN 0.671 nan 8.150 nan 0.000 0.468 169 D N 0.324 120.692 120.400 -0.054 0.000 2.347 169 D HA 0.188 4.826 4.640 -0.002 0.000 0.235 169 D C 0.485 176.781 176.300 -0.007 0.000 1.149 169 D CA -0.143 53.841 54.000 -0.027 0.000 0.850 169 D CB 0.813 41.594 40.800 -0.032 0.000 1.061 169 D HN 0.221 nan 8.370 nan 0.000 0.487 170 K N 1.979 122.381 120.400 0.004 0.000 1.987 170 K HA -0.159 4.160 4.320 -0.002 0.000 0.216 170 K C 2.033 178.647 176.600 0.022 0.000 1.051 170 K CA 1.362 57.659 56.287 0.016 0.000 0.942 170 K CB -0.249 32.263 32.500 0.019 0.000 0.722 170 K HN 0.287 nan 8.250 nan 0.000 0.444 171 V N 2.285 122.212 119.914 0.022 0.000 2.223 171 V HA -0.282 3.837 4.120 -0.002 0.000 0.253 171 V C 1.904 178.011 176.094 0.023 0.000 1.061 171 V CA 1.689 64.003 62.300 0.023 0.000 1.035 171 V CB -0.693 31.148 31.823 0.030 0.000 0.653 171 V HN 0.230 nan 8.190 nan 0.000 0.454 177 H N 0.000 119.098 119.070 0.046 0.000 2.539 177 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 177 H CA 0.000 56.069 56.048 0.034 0.000 1.023 177 H CB 0.000 29.765 29.762 0.005 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496