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 2jcn_1_A DATA FIRST_RESID 23 DATA SEQUENCE SEEQVAQDTE EVFRSYVFYR HQQEQEAXXX XXPADPEMVT LPLQPSSTMG DATA SEQUENCE QVGRQLAIIG DDINRRYDSE FQTMLQHLQP TAENAYEYFT KIATSLFESG DATA SEQUENCE INWGRVVALL GFGYRLALHV YQHGLTGFLG QVTRFVVDFM LHHCIARWIA DATA SEQUENCE QRGGWVAALN LG 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.589 174.600 -0.018 0.000 1.055 23 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 23 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 24 E N 1.196 121.377 120.200 -0.031 0.000 2.106 24 E HA -0.203 4.148 4.350 0.001 0.000 0.192 24 E C 1.380 177.972 176.600 -0.013 0.000 0.984 24 E CA 1.390 57.768 56.400 -0.037 0.000 0.806 24 E CB -0.337 29.329 29.700 -0.057 0.000 0.750 24 E HN 0.767 nan 8.360 nan 0.000 0.458 25 E N 0.607 120.802 120.200 -0.007 0.000 2.077 25 E HA -0.286 4.064 4.350 0.001 0.000 0.193 25 E C 2.290 178.914 176.600 0.040 0.000 0.989 25 E CA 1.371 57.777 56.400 0.010 0.000 0.800 25 E CB -0.062 29.640 29.700 0.005 0.000 0.746 25 E HN 0.410 nan 8.360 nan 0.000 0.452 26 Q N 0.137 119.962 119.800 0.042 0.000 2.061 26 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 26 Q C 2.237 178.311 176.000 0.123 0.000 0.984 26 Q CA 1.984 57.830 55.803 0.071 0.000 0.846 26 Q CB 0.058 28.831 28.738 0.059 0.000 0.902 26 Q HN 0.232 nan 8.270 nan 0.000 0.421 27 V N 1.013 120.989 119.914 0.104 0.000 2.295 27 V HA -0.292 3.829 4.120 0.001 0.000 0.246 27 V C 2.402 178.645 176.094 0.248 0.000 1.049 27 V CA 1.812 64.203 62.300 0.152 0.000 1.024 27 V CB -1.149 30.652 31.823 -0.037 0.000 0.648 27 V HN 0.544 nan 8.190 nan 0.000 0.447 28 A N -0.769 122.141 122.820 0.149 0.000 1.908 28 A HA -0.298 4.023 4.320 0.001 0.000 0.218 28 A C 2.177 179.868 177.584 0.178 0.000 1.181 28 A CA 2.073 54.206 52.037 0.161 0.000 0.627 28 A CB -0.438 18.610 19.000 0.081 0.000 0.818 28 A HN 0.659 nan 8.150 nan 0.000 0.445 29 Q N -0.958 118.929 119.800 0.145 0.000 2.187 29 Q HA -0.109 4.232 4.340 0.001 0.000 0.199 29 Q C 1.145 177.229 176.000 0.139 0.000 0.957 29 Q CA 1.028 56.901 55.803 0.117 0.000 0.857 29 Q CB -0.168 28.618 28.738 0.080 0.000 0.929 29 Q HN 0.552 nan 8.270 nan 0.000 0.453 30 D N 0.359 120.877 120.400 0.198 0.000 2.263 30 D HA -0.090 4.551 4.640 0.001 0.000 0.208 30 D C 1.584 177.965 176.300 0.135 0.000 0.971 30 D CA 1.045 55.164 54.000 0.198 0.000 0.867 30 D CB -0.024 40.982 40.800 0.344 0.000 0.929 30 D HN 0.163 nan 8.370 nan 0.000 0.492 31 T N 0.423 115.139 114.554 0.269 0.000 2.833 31 T HA -0.153 4.197 4.350 0.001 0.000 0.269 31 T C 1.743 176.517 174.700 0.123 0.000 1.054 31 T CA 1.006 63.242 62.100 0.228 0.000 1.135 31 T CB 0.011 69.132 68.868 0.422 0.000 0.869 31 T HN 0.324 nan 8.240 nan 0.000 0.466 32 E N 1.106 121.377 120.200 0.118 0.000 2.049 32 E HA -0.254 4.096 4.350 0.001 0.000 0.198 32 E C 2.211 178.863 176.600 0.085 0.000 1.007 32 E CA 1.579 58.044 56.400 0.108 0.000 0.809 32 E CB -0.085 29.658 29.700 0.071 0.000 0.749 32 E HN 0.610 nan 8.360 nan 0.000 0.450 33 E N -0.380 119.839 120.200 0.032 0.000 2.072 33 E HA -0.154 4.197 4.350 0.001 0.000 0.191 33 E C 2.143 178.724 176.600 -0.031 0.000 0.985 33 E CA 1.191 57.590 56.400 -0.003 0.000 0.801 33 E CB 0.166 29.859 29.700 -0.012 0.000 0.750 33 E HN 0.166 nan 8.360 nan 0.000 0.452 34 V N 0.782 120.620 119.914 -0.127 0.000 2.295 34 V HA -0.232 3.889 4.120 0.001 0.000 0.246 34 V C 2.089 178.156 176.094 -0.046 0.000 1.049 34 V CA 1.891 64.036 62.300 -0.258 0.000 1.024 34 V CB -0.623 30.685 31.823 -0.857 0.000 0.648 34 V HN 0.359 nan 8.190 nan 0.000 0.447 35 F N 1.283 121.169 119.950 -0.106 0.000 2.113 35 F HA -0.122 4.406 4.527 0.001 0.000 0.297 35 F C 2.552 178.426 175.800 0.123 0.000 1.103 35 F CA 1.606 59.629 58.000 0.039 0.000 1.248 35 F CB -0.407 38.622 39.000 0.048 0.000 0.999 35 F HN -0.026 nan 8.300 nan 0.000 0.475 36 R N -0.546 119.946 120.500 -0.014 0.000 2.091 36 R HA -0.188 4.153 4.340 0.001 0.000 0.238 36 R C 2.615 178.882 176.300 -0.055 0.000 1.136 36 R CA 1.611 57.650 56.100 -0.100 0.000 0.959 36 R CB -0.969 29.310 30.300 -0.035 0.000 0.856 36 R HN 0.314 nan 8.270 nan 0.000 0.437 37 S N 0.070 115.782 115.700 0.021 0.000 2.356 37 S HA -0.214 4.257 4.470 0.001 0.000 0.223 37 S C 1.844 176.584 174.600 0.234 0.000 1.032 37 S CA 1.174 59.454 58.200 0.133 0.000 1.005 37 S CB -0.344 62.959 63.200 0.172 0.000 0.867 37 S HN 0.456 nan 8.310 nan 0.000 0.449 38 Y N 1.993 122.319 120.300 0.044 0.000 2.114 38 Y HA -0.158 4.393 4.550 0.001 0.000 0.282 38 Y C 2.209 178.075 175.900 -0.058 0.000 1.165 38 Y CA 2.046 60.160 58.100 0.025 0.000 1.148 38 Y CB -0.726 37.742 38.460 0.014 0.000 0.972 38 Y HN 0.129 nan 8.280 nan 0.000 0.504 39 V N 0.151 119.992 119.914 -0.123 0.000 2.343 39 V HA -0.302 3.819 4.120 0.001 0.000 0.247 39 V C 2.188 178.228 176.094 -0.090 0.000 1.051 39 V CA 2.100 64.318 62.300 -0.137 0.000 1.036 39 V CB -1.048 30.635 31.823 -0.234 0.000 0.654 39 V HN 0.561 nan 8.190 nan 0.000 0.451 40 F N 0.129 119.957 119.950 -0.204 0.000 2.102 40 F HA -0.230 4.298 4.527 0.001 0.000 0.298 40 F C 2.190 177.832 175.800 -0.263 0.000 1.105 40 F CA 1.831 59.681 58.000 -0.249 0.000 1.239 40 F CB -0.448 38.314 39.000 -0.397 0.000 0.991 40 F HN 0.188 nan 8.300 nan 0.000 0.474 41 Y N -0.618 119.571 120.300 -0.185 0.000 2.337 41 Y HA -0.080 4.471 4.550 0.001 0.000 0.293 41 Y C 2.572 178.239 175.900 -0.388 0.000 1.123 41 Y CA 1.010 58.941 58.100 -0.280 0.000 1.201 41 Y CB -0.368 38.030 38.460 -0.103 0.000 1.011 41 Y HN -0.035 nan 8.280 nan 0.000 0.545 42 R N -0.166 120.093 120.500 -0.402 0.000 2.073 42 R HA -0.198 4.143 4.340 0.001 0.000 0.234 42 R C 2.046 178.089 176.300 -0.428 0.000 1.134 42 R CA 1.964 57.700 56.100 -0.606 0.000 0.952 42 R CB -0.765 28.824 30.300 -1.185 0.000 0.850 42 R HN 0.350 nan 8.270 nan 0.000 0.433 43 H N 0.027 118.872 119.070 -0.375 0.000 2.321 43 H HA -0.108 4.449 4.556 0.001 0.000 0.300 43 H C 1.979 177.167 175.328 -0.234 0.000 1.087 43 H CA 2.331 58.298 56.048 -0.135 0.000 1.319 43 H CB -0.106 29.618 29.762 -0.064 0.000 1.379 43 H HN 0.448 nan 8.280 nan 0.000 0.501 44 Q N 0.226 119.777 119.800 -0.415 0.000 2.050 44 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 44 Q C 2.425 178.263 176.000 -0.270 0.000 0.980 44 Q CA 2.011 57.560 55.803 -0.425 0.000 0.840 44 Q CB -0.182 28.214 28.738 -0.571 0.000 0.898 44 Q HN 0.818 nan 8.270 nan 0.000 0.424 45 Q N -0.159 119.515 119.800 -0.210 0.000 2.167 45 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 45 Q C 1.778 177.693 176.000 -0.143 0.000 0.970 45 Q CA 1.658 57.377 55.803 -0.141 0.000 0.855 45 Q CB -0.220 28.451 28.738 -0.111 0.000 0.911 45 Q HN 0.523 nan 8.270 nan 0.000 0.438 46 E N 0.213 120.306 120.200 -0.178 0.000 2.072 46 E HA -0.181 4.169 4.350 0.001 0.000 0.191 46 E C 2.235 178.741 176.600 -0.157 0.000 0.985 46 E CA 1.091 57.410 56.400 -0.135 0.000 0.801 46 E CB 0.208 29.853 29.700 -0.093 0.000 0.750 46 E HN 0.392 nan 8.360 nan 0.000 0.452 47 Q N 0.565 120.212 119.800 -0.255 0.000 2.084 47 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 47 Q C 0.516 176.437 176.000 -0.130 0.000 0.978 47 Q CA 1.091 56.766 55.803 -0.213 0.000 0.844 47 Q CB -0.140 28.432 28.738 -0.276 0.000 0.898 47 Q HN 0.392 nan 8.270 nan 0.000 0.426 48 E N 0.688 120.812 120.200 -0.126 0.000 2.467 48 E HA 0.363 4.713 4.350 0.001 0.000 0.321 48 E C -0.381 176.180 176.600 -0.066 0.000 1.388 48 E CA -0.216 56.134 56.400 -0.082 0.000 1.508 48 E CB -0.051 29.604 29.700 -0.075 0.000 1.250 48 E HN 0.212 nan 8.360 nan 0.000 0.500 56 A N 1.289 124.191 122.820 0.137 0.000 2.304 56 A HA 0.664 4.984 4.320 0.001 0.000 0.271 56 A C -0.367 177.291 177.584 0.124 0.000 1.091 56 A CA 0.091 52.239 52.037 0.185 0.000 0.812 56 A CB 0.489 19.560 19.000 0.118 0.000 1.056 56 A HN 0.607 nan 8.150 nan 0.000 0.489 57 D N 0.631 120.997 120.400 -0.057 0.000 2.362 57 D HA 0.233 4.873 4.640 0.001 0.000 0.232 57 D C -2.337 173.651 176.300 -0.519 0.000 1.329 57 D CA -0.972 52.722 54.000 -0.510 0.000 0.944 57 D CB 1.320 41.759 40.800 -0.602 0.000 1.471 57 D HN 0.133 nan 8.370 nan 0.000 0.533 58 P HA -0.072 nan 4.420 nan 0.000 0.225 58 P C 0.894 178.050 177.300 -0.240 0.000 1.148 58 P CA 0.708 63.685 63.100 -0.204 0.000 0.779 58 P CB 0.576 32.225 31.700 -0.084 0.000 0.780 59 E N -0.343 119.632 120.200 -0.374 0.000 2.204 59 E HA -0.091 4.260 4.350 0.001 0.000 0.195 59 E C 1.968 178.436 176.600 -0.219 0.000 0.990 59 E CA 1.008 57.252 56.400 -0.260 0.000 0.821 59 E CB -0.447 29.084 29.700 -0.282 0.000 0.750 59 E HN 0.322 nan 8.360 nan 0.000 0.477 60 M N 0.059 119.465 119.600 -0.323 0.000 2.492 60 M HA -0.054 4.427 4.480 0.001 0.000 0.262 60 M C 1.728 177.987 176.300 -0.068 0.000 1.090 60 M CA 0.608 55.753 55.300 -0.259 0.000 1.110 60 M CB 0.547 32.844 32.600 -0.505 0.000 1.407 60 M HN -0.012 nan 8.290 nan 0.000 0.470 61 V N -1.638 118.249 119.914 -0.045 0.000 3.307 61 V HA -0.048 4.072 4.120 0.001 0.000 0.253 61 V C 1.845 178.009 176.094 0.117 0.000 1.149 61 V CA 1.297 63.699 62.300 0.170 0.000 1.112 61 V CB 0.152 32.041 31.823 0.109 0.000 0.777 61 V HN 0.363 nan 8.190 nan 0.000 0.464 62 T N 0.648 115.203 114.554 0.001 0.000 3.186 62 T HA 0.278 4.628 4.350 0.001 0.000 0.257 62 T C 0.335 174.998 174.700 -0.061 0.000 1.029 62 T CA -0.208 61.872 62.100 -0.033 0.000 0.916 62 T CB -0.487 68.358 68.868 -0.037 0.000 1.041 62 T HN 0.033 nan 8.240 nan 0.000 0.562 63 L N 2.996 124.180 121.223 -0.065 0.000 2.467 63 L HA 0.370 4.710 4.340 0.001 0.000 0.270 63 L C -1.872 174.920 176.870 -0.130 0.000 1.205 63 L CA -1.766 53.021 54.840 -0.087 0.000 0.828 63 L CB 0.278 42.293 42.059 -0.074 0.000 1.101 63 L HN 0.094 nan 8.230 nan 0.000 0.479 64 P HA 0.067 nan 4.420 nan 0.000 0.266 64 P C -0.254 176.951 177.300 -0.159 0.000 1.193 64 P CA 0.219 63.252 63.100 -0.111 0.000 0.770 64 P CB 0.217 31.875 31.700 -0.070 0.000 0.836 65 L N -1.197 119.927 121.223 -0.165 0.000 3.443 65 L HA 0.336 4.676 4.340 0.001 0.000 0.339 65 L C -0.558 176.183 176.870 -0.215 0.000 1.326 65 L CA -0.332 54.356 54.840 -0.254 0.000 0.920 65 L CB 0.407 42.330 42.059 -0.227 0.000 1.364 65 L HN 0.090 nan 8.230 nan 0.000 0.612 66 Q N 2.242 121.957 119.800 -0.142 0.000 2.569 66 Q HA 0.344 4.685 4.340 0.001 0.000 0.226 66 Q C -1.750 174.224 176.000 -0.044 0.000 1.136 66 Q CA -1.839 53.912 55.803 -0.086 0.000 0.947 66 Q CB 1.560 30.269 28.738 -0.048 0.000 1.218 66 Q HN 0.253 nan 8.270 nan 0.000 0.547 67 P HA -0.131 nan 4.420 nan 0.000 0.216 67 P C 0.759 178.126 177.300 0.112 0.000 1.153 67 P CA 1.207 64.369 63.100 0.103 0.000 0.858 67 P CB 0.457 32.218 31.700 0.101 0.000 0.789 68 S N -0.918 114.811 115.700 0.048 0.000 2.540 68 S HA 0.092 4.563 4.470 0.001 0.000 0.218 68 S C 0.947 175.557 174.600 0.017 0.000 0.977 68 S CA -0.219 57.998 58.200 0.028 0.000 0.918 68 S CB -0.423 62.788 63.200 0.019 0.000 0.806 68 S HN 0.331 nan 8.310 nan 0.000 0.496 69 S N 0.852 116.561 115.700 0.015 0.000 2.580 69 S HA 0.100 4.571 4.470 0.001 0.000 0.266 69 S C 1.396 176.005 174.600 0.015 0.000 1.354 69 S CA -0.084 58.123 58.200 0.010 0.000 1.008 69 S CB 0.377 63.579 63.200 0.003 0.000 0.898 69 S HN 0.191 nan 8.310 nan 0.000 0.555 70 T N 1.844 116.409 114.554 0.017 0.000 2.652 70 T HA -0.102 4.248 4.350 0.001 0.000 0.267 70 T C 1.849 176.564 174.700 0.024 0.000 1.039 70 T CA 1.630 63.744 62.100 0.024 0.000 1.153 70 T CB -0.345 68.545 68.868 0.035 0.000 0.863 70 T HN 0.526 nan 8.240 nan 0.000 0.428 71 M N 0.855 120.466 119.600 0.017 0.000 2.319 71 M HA 0.125 4.606 4.480 0.001 0.000 0.265 71 M C 2.722 179.015 176.300 -0.011 0.000 1.068 71 M CA 0.884 56.177 55.300 -0.011 0.000 1.118 71 M CB -1.700 30.883 32.600 -0.029 0.000 1.395 71 M HN 0.376 nan 8.290 nan 0.000 0.435 72 G N 0.249 109.060 108.800 0.019 0.000 2.446 72 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 72 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 72 G C 1.520 176.463 174.900 0.071 0.000 1.168 72 G CA 0.471 45.614 45.100 0.072 0.000 0.771 72 G HN 0.501 nan 8.290 nan 0.000 0.551 73 Q N -0.191 119.619 119.800 0.016 0.000 2.124 73 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 73 Q C 2.873 178.849 176.000 -0.039 0.000 0.977 73 Q CA 1.219 57.001 55.803 -0.035 0.000 0.850 73 Q CB -0.258 28.465 28.738 -0.025 0.000 0.901 73 Q HN 0.396 nan 8.270 nan 0.000 0.429 74 V N 0.693 120.601 119.914 -0.009 0.000 2.255 74 V HA -0.260 3.861 4.120 0.001 0.000 0.247 74 V C 2.310 178.406 176.094 0.004 0.000 1.051 74 V CA 2.126 64.426 62.300 0.000 0.000 1.018 74 V CB -1.355 30.472 31.823 0.007 0.000 0.641 74 V HN 0.549 nan 8.190 nan 0.000 0.445 75 G N -0.540 108.265 108.800 0.009 0.000 2.469 75 G HA2 -0.345 3.616 3.960 0.001 0.000 0.219 75 G HA3 -0.345 3.616 3.960 0.001 0.000 0.219 75 G C 1.724 176.696 174.900 0.119 0.000 1.150 75 G CA 1.147 46.316 45.100 0.114 0.000 0.763 75 G HN 0.463 nan 8.290 nan 0.000 0.561 76 R N -0.349 120.114 120.500 -0.060 0.000 2.081 76 R HA -0.087 4.254 4.340 0.001 0.000 0.235 76 R C 2.594 178.773 176.300 -0.201 0.000 1.131 76 R CA 1.755 57.611 56.100 -0.407 0.000 0.960 76 R CB -0.253 29.519 30.300 -0.880 0.000 0.856 76 R HN 0.384 nan 8.270 nan 0.000 0.436 77 Q N 0.633 120.371 119.800 -0.105 0.000 2.119 77 Q HA -0.070 4.271 4.340 0.001 0.000 0.201 77 Q C 2.001 178.016 176.000 0.024 0.000 0.972 77 Q CA 1.551 57.322 55.803 -0.053 0.000 0.847 77 Q CB -0.163 28.548 28.738 -0.046 0.000 0.903 77 Q HN 0.437 nan 8.270 nan 0.000 0.433 78 L N -0.456 120.832 121.223 0.108 0.000 2.083 78 L HA -0.135 4.205 4.340 0.001 0.000 0.209 78 L C 2.344 179.394 176.870 0.299 0.000 1.083 78 L CA 1.046 56.028 54.840 0.236 0.000 0.752 78 L CB -0.732 41.522 42.059 0.326 0.000 0.899 78 L HN 0.279 nan 8.230 nan 0.000 0.433 79 A N 0.292 123.230 122.820 0.196 0.000 1.902 79 A HA -0.165 4.155 4.320 0.001 0.000 0.217 79 A C 2.220 179.798 177.584 -0.010 0.000 1.181 79 A CA 1.419 53.438 52.037 -0.030 0.000 0.623 79 A CB -0.584 18.279 19.000 -0.230 0.000 0.818 79 A HN 0.323 nan 8.150 nan 0.000 0.443 80 I N 0.408 120.966 120.570 -0.021 0.000 2.142 80 I HA -0.244 3.926 4.170 0.001 0.000 0.240 80 I C 2.430 178.558 176.117 0.017 0.000 1.078 80 I CA 1.860 63.146 61.300 -0.024 0.000 1.343 80 I CB -0.308 37.661 38.000 -0.051 0.000 1.046 80 I HN 0.566 nan 8.210 nan 0.000 0.405 81 I N -1.595 119.001 120.570 0.044 0.000 3.111 81 I HA 0.065 4.235 4.170 0.001 0.000 0.272 81 I C 1.990 178.166 176.117 0.098 0.000 1.268 81 I CA 1.153 62.489 61.300 0.060 0.000 1.467 81 I CB -0.780 37.252 38.000 0.052 0.000 1.087 81 I HN 0.099 nan 8.210 nan 0.000 0.467 82 G N 0.579 109.458 108.800 0.132 0.000 2.985 82 G HA2 -0.104 3.856 3.960 0.001 0.000 0.209 82 G HA3 -0.104 3.856 3.960 0.001 0.000 0.209 82 G C 1.094 176.072 174.900 0.130 0.000 1.165 82 G CA 0.076 45.278 45.100 0.170 0.000 0.776 82 G HN 0.287 nan 8.290 nan 0.000 0.541 83 D N 0.833 121.280 120.400 0.078 0.000 2.218 83 D HA -0.075 4.565 4.640 0.001 0.000 0.204 83 D C 1.548 177.885 176.300 0.061 0.000 0.976 83 D CA 0.818 54.849 54.000 0.052 0.000 0.853 83 D CB 0.263 41.075 40.800 0.020 0.000 0.939 83 D HN 0.230 nan 8.370 nan 0.000 0.481 84 D N -0.396 120.046 120.400 0.069 0.000 2.202 84 D HA -0.011 4.630 4.640 0.001 0.000 0.214 84 D C 2.226 178.580 176.300 0.089 0.000 0.967 84 D CA 0.438 54.475 54.000 0.063 0.000 0.871 84 D CB -0.018 40.812 40.800 0.051 0.000 1.020 84 D HN 0.283 nan 8.370 nan 0.000 0.474 85 I N 0.649 121.299 120.570 0.134 0.000 2.264 85 I HA -0.233 3.938 4.170 0.001 0.000 0.248 85 I C 1.644 177.936 176.117 0.291 0.000 1.111 85 I CA 1.504 62.932 61.300 0.212 0.000 1.382 85 I CB -0.982 37.179 38.000 0.267 0.000 1.060 85 I HN -0.031 nan 8.210 nan 0.000 0.418 86 N N 2.214 121.055 118.700 0.235 0.000 2.309 86 N HA -0.219 4.522 4.740 0.001 0.000 0.182 86 N C 1.785 177.380 175.510 0.141 0.000 1.018 86 N CA 1.333 54.527 53.050 0.239 0.000 0.876 86 N CB -0.769 37.854 38.487 0.228 0.000 0.972 86 N HN 0.447 nan 8.380 nan 0.000 0.434 87 R N 0.116 120.667 120.500 0.086 0.000 2.127 87 R HA 0.063 4.403 4.340 0.001 0.000 0.238 87 R C 2.177 178.454 176.300 -0.039 0.000 1.134 87 R CA 1.198 57.313 56.100 0.025 0.000 0.975 87 R CB -0.155 30.153 30.300 0.015 0.000 0.865 87 R HN 0.359 nan 8.270 nan 0.000 0.447 88 R N -0.615 119.840 120.500 -0.075 0.000 2.075 88 R HA -0.115 4.226 4.340 0.001 0.000 0.232 88 R C 1.625 177.696 176.300 -0.382 0.000 1.126 88 R CA 1.434 57.373 56.100 -0.268 0.000 0.963 88 R CB -0.180 29.850 30.300 -0.449 0.000 0.858 88 R HN 0.343 nan 8.270 nan 0.000 0.435 89 Y N 0.276 120.422 120.300 -0.258 0.000 2.479 89 Y HA 0.038 4.589 4.550 0.001 0.000 0.283 89 Y C 2.038 177.515 175.900 -0.706 0.000 1.109 89 Y CA 0.134 57.879 58.100 -0.592 0.000 1.239 89 Y CB 0.012 38.046 38.460 -0.709 0.000 1.108 89 Y HN -0.078 nan 8.280 nan 0.000 0.548 90 D N 0.130 120.451 120.400 -0.130 0.000 2.126 90 D HA -0.186 4.455 4.640 0.001 0.000 0.190 90 D C 2.137 178.454 176.300 0.028 0.000 1.001 90 D CA 2.031 56.056 54.000 0.041 0.000 0.841 90 D CB -0.199 40.682 40.800 0.136 0.000 0.949 90 D HN 0.211 nan 8.370 nan 0.000 0.446 91 S N 0.271 115.953 115.700 -0.029 0.000 2.370 91 S HA -0.198 4.273 4.470 0.001 0.000 0.226 91 S C 1.845 176.420 174.600 -0.041 0.000 1.033 91 S CA 1.268 59.457 58.200 -0.017 0.000 1.011 91 S CB -0.183 62.992 63.200 -0.042 0.000 0.852 91 S HN 0.254 nan 8.310 nan 0.000 0.457 92 E N 0.953 121.075 120.200 -0.130 0.000 2.051 92 E HA -0.101 4.250 4.350 0.001 0.000 0.192 92 E C 1.583 178.204 176.600 0.034 0.000 0.991 92 E CA 1.191 57.518 56.400 -0.120 0.000 0.799 92 E CB -0.318 29.250 29.700 -0.220 0.000 0.748 92 E HN 0.420 nan 8.360 nan 0.000 0.449 93 F N 1.103 121.094 119.950 0.070 0.000 2.126 93 F HA -0.143 4.384 4.527 0.001 0.000 0.299 93 F C 2.375 178.232 175.800 0.094 0.000 1.096 93 F CA 1.259 59.337 58.000 0.129 0.000 1.255 93 F CB -1.117 38.053 39.000 0.282 0.000 0.997 93 F HN 0.163 nan 8.300 nan 0.000 0.479 94 Q N -0.713 119.247 119.800 0.267 0.000 2.050 94 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 94 Q C 2.417 178.455 176.000 0.063 0.000 0.980 94 Q CA 2.279 58.185 55.803 0.172 0.000 0.840 94 Q CB -0.641 28.192 28.738 0.158 0.000 0.898 94 Q HN 0.491 nan 8.270 nan 0.000 0.424 95 T N -0.382 114.163 114.554 -0.015 0.000 2.821 95 T HA -0.120 4.231 4.350 0.001 0.000 0.267 95 T C 1.845 176.377 174.700 -0.280 0.000 1.046 95 T CA 1.053 63.047 62.100 -0.176 0.000 1.139 95 T CB -0.078 68.643 68.868 -0.245 0.000 0.871 95 T HN 0.150 nan 8.240 nan 0.000 0.454 96 M N 0.160 119.677 119.600 -0.139 0.000 2.175 96 M HA 0.095 4.576 4.480 0.001 0.000 0.264 96 M C 2.322 178.565 176.300 -0.095 0.000 1.063 96 M CA 1.385 56.617 55.300 -0.113 0.000 1.119 96 M CB -0.404 32.172 32.600 -0.041 0.000 1.377 96 M HN 0.289 nan 8.290 nan 0.000 0.415 97 L N -0.452 120.714 121.223 -0.096 0.000 2.109 97 L HA -0.185 4.155 4.340 0.001 0.000 0.207 97 L C 2.394 179.098 176.870 -0.278 0.000 1.086 97 L CA 1.153 55.815 54.840 -0.296 0.000 0.760 97 L CB -0.503 41.258 42.059 -0.497 0.000 0.910 97 L HN 0.352 nan 8.230 nan 0.000 0.437 98 Q N -1.152 118.618 119.800 -0.049 0.000 2.224 98 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 98 Q C 1.926 178.031 176.000 0.174 0.000 0.970 98 Q CA 1.113 56.992 55.803 0.126 0.000 0.865 98 Q CB -0.003 28.834 28.738 0.165 0.000 0.922 98 Q HN 0.649 nan 8.270 nan 0.000 0.445 99 H N -0.471 118.566 119.070 -0.055 0.000 2.370 99 H HA 0.045 4.602 4.556 0.001 0.000 0.304 99 H C 2.010 177.272 175.328 -0.109 0.000 1.055 99 H CA 0.582 56.590 56.048 -0.067 0.000 1.373 99 H CB 0.371 30.090 29.762 -0.071 0.000 1.423 99 H HN 0.141 nan 8.280 nan 0.000 0.533 100 L N 0.450 121.642 121.223 -0.052 0.000 2.156 100 L HA -0.106 4.235 4.340 0.001 0.000 0.208 100 L C 0.322 177.144 176.870 -0.079 0.000 1.095 100 L CA 0.596 55.296 54.840 -0.234 0.000 0.770 100 L CB -0.153 41.572 42.059 -0.557 0.000 0.914 100 L HN 0.299 nan 8.230 nan 0.000 0.439 101 Q N -0.635 119.146 119.800 -0.032 0.000 2.457 101 Q HA -0.139 4.202 4.340 0.001 0.000 0.333 101 Q C -2.145 173.926 176.000 0.119 0.000 1.448 101 Q CA -0.437 55.388 55.803 0.036 0.000 0.891 101 Q CB -1.694 27.063 28.738 0.031 0.000 1.142 101 Q HN 0.308 nan 8.270 nan 0.000 0.375 102 P HA -0.023 nan 4.420 nan 0.000 0.266 102 P C 0.175 177.544 177.300 0.116 0.000 1.195 102 P CA 0.561 63.808 63.100 0.245 0.000 0.768 102 P CB 0.806 32.653 31.700 0.244 0.000 0.838 103 T N -1.889 112.722 114.554 0.094 0.000 2.940 103 T HA 0.587 4.937 4.350 0.001 0.000 0.288 103 T C 1.335 176.036 174.700 0.002 0.000 1.045 103 T CA -0.320 61.788 62.100 0.014 0.000 1.018 103 T CB 1.317 70.205 68.868 0.033 0.000 1.151 103 T HN 0.251 nan 8.240 nan 0.000 0.529 104 A N 0.206 123.004 122.820 -0.036 0.000 1.978 104 A HA -0.062 4.258 4.320 0.001 0.000 0.220 104 A C 2.027 179.734 177.584 0.205 0.000 1.170 104 A CA 1.699 53.796 52.037 0.100 0.000 0.636 104 A CB -1.013 18.062 19.000 0.125 0.000 0.810 104 A HN 0.870 nan 8.150 nan 0.000 0.448 105 E N 0.338 120.601 120.200 0.106 0.000 2.112 105 E HA -0.108 4.243 4.350 0.001 0.000 0.190 105 E C 1.410 178.038 176.600 0.046 0.000 0.979 105 E CA 1.377 57.825 56.400 0.081 0.000 0.814 105 E CB -0.197 29.528 29.700 0.042 0.000 0.762 105 E HN 0.919 nan 8.360 nan 0.000 0.460 106 N N -0.693 118.001 118.700 -0.010 0.000 2.205 106 N HA 0.201 4.942 4.740 0.001 0.000 0.201 106 N C 1.135 176.520 175.510 -0.208 0.000 1.128 106 N CA 0.612 53.534 53.050 -0.213 0.000 0.867 106 N CB 0.134 38.358 38.487 -0.438 0.000 0.996 106 N HN 0.070 nan 8.380 nan 0.000 0.503 107 A N 0.314 123.202 122.820 0.113 0.000 1.902 107 A HA -0.163 4.158 4.320 0.001 0.000 0.217 107 A C 1.986 179.639 177.584 0.115 0.000 1.181 107 A CA 1.097 53.318 52.037 0.306 0.000 0.623 107 A CB -1.095 18.316 19.000 0.684 0.000 0.818 107 A HN 0.402 nan 8.150 nan 0.000 0.443 108 Y N 0.626 120.759 120.300 -0.278 0.000 2.145 108 Y HA -0.223 4.327 4.550 0.001 0.000 0.286 108 Y C 2.341 178.078 175.900 -0.272 0.000 1.145 108 Y CA 2.229 59.879 58.100 -0.751 0.000 1.148 108 Y CB -0.433 37.692 38.460 -0.558 0.000 0.981 108 Y HN 0.542 nan 8.280 nan 0.000 0.507 109 E N -0.954 119.104 120.200 -0.237 0.000 2.038 109 E HA -0.275 4.075 4.350 0.001 0.000 0.195 109 E C 1.997 178.533 176.600 -0.107 0.000 1.000 109 E CA 1.939 58.196 56.400 -0.238 0.000 0.803 109 E CB -0.484 29.067 29.700 -0.248 0.000 0.750 109 E HN 0.550 nan 8.360 nan 0.000 0.448 110 Y N -0.379 119.909 120.300 -0.021 0.000 2.200 110 Y HA -0.140 4.410 4.550 0.001 0.000 0.290 110 Y C 2.151 178.070 175.900 0.031 0.000 1.137 110 Y CA 0.917 59.024 58.100 0.012 0.000 1.163 110 Y CB -1.174 37.331 38.460 0.074 0.000 0.988 110 Y HN 0.204 nan 8.280 nan 0.000 0.518 111 F N 0.840 120.851 119.950 0.101 0.000 2.095 111 F HA -0.278 4.250 4.527 0.001 0.000 0.298 111 F C 2.243 177.985 175.800 -0.097 0.000 1.104 111 F CA 2.328 60.414 58.000 0.145 0.000 1.232 111 F CB -0.595 38.401 39.000 -0.006 0.000 0.987 111 F HN -0.057 nan 8.300 nan 0.000 0.475 112 T N 0.696 115.178 114.554 -0.119 0.000 2.746 112 T HA -0.251 4.100 4.350 0.001 0.000 0.267 112 T C 1.989 176.571 174.700 -0.198 0.000 1.039 112 T CA 1.735 63.722 62.100 -0.188 0.000 1.142 112 T CB -0.371 68.323 68.868 -0.289 0.000 0.866 112 T HN 0.291 nan 8.240 nan 0.000 0.444 113 K N 0.713 121.031 120.400 -0.137 0.000 2.009 113 K HA -0.077 4.244 4.320 0.001 0.000 0.210 113 K C 2.235 178.699 176.600 -0.227 0.000 1.049 113 K CA 1.460 57.684 56.287 -0.105 0.000 0.929 113 K CB -0.317 32.173 32.500 -0.017 0.000 0.714 113 K HN 0.312 nan 8.250 nan 0.000 0.440 114 I N 0.892 121.235 120.570 -0.379 0.000 2.286 114 I HA -0.196 3.974 4.170 0.001 0.000 0.245 114 I C 2.526 178.197 176.117 -0.742 0.000 1.104 114 I CA 1.024 61.957 61.300 -0.611 0.000 1.397 114 I CB -0.304 37.095 38.000 -1.002 0.000 1.072 114 I HN 0.258 nan 8.210 nan 0.000 0.417 115 A N 0.419 122.673 122.820 -0.943 0.000 1.902 115 A HA -0.208 4.113 4.320 0.001 0.000 0.217 115 A C 2.383 179.628 177.584 -0.564 0.000 1.181 115 A CA 2.442 53.837 52.037 -1.070 0.000 0.623 115 A CB -1.137 16.703 19.000 -1.933 0.000 0.818 115 A HN 0.380 nan 8.150 nan 0.000 0.443 116 T N 0.659 115.040 114.554 -0.289 0.000 2.720 116 T HA -0.182 4.168 4.350 0.001 0.000 0.268 116 T C 2.317 177.035 174.700 0.031 0.000 1.037 116 T CA 2.072 64.220 62.100 0.080 0.000 1.144 116 T CB -0.497 68.434 68.868 0.106 0.000 0.864 116 T HN 0.834 nan 8.240 nan 0.000 0.444 117 S N 1.974 117.609 115.700 -0.107 0.000 2.399 117 S HA -0.034 4.436 4.470 0.001 0.000 0.231 117 S C 2.053 176.578 174.600 -0.125 0.000 1.022 117 S CA 0.826 58.969 58.200 -0.096 0.000 0.983 117 S CB -0.872 62.253 63.200 -0.124 0.000 0.803 117 S HN 0.504 nan 8.310 nan 0.000 0.480 118 L N -1.074 119.999 121.223 -0.249 0.000 2.265 118 L HA 0.085 4.426 4.340 0.001 0.000 0.215 118 L C 1.180 177.668 176.870 -0.638 0.000 1.117 118 L CA 1.085 55.637 54.840 -0.481 0.000 0.782 118 L CB -0.472 41.116 42.059 -0.785 0.000 0.914 118 L HN 0.319 nan 8.230 nan 0.000 0.441 119 F N -1.498 118.431 119.950 -0.036 0.000 2.698 119 F HA 0.165 4.692 4.527 0.001 0.000 0.304 119 F C 1.868 177.660 175.800 -0.013 0.000 1.108 119 F CA -0.368 57.614 58.000 -0.030 0.000 1.263 119 F CB -0.005 38.994 39.000 -0.001 0.000 1.013 119 F HN -0.123 nan 8.300 nan 0.000 0.532 120 E N 0.589 120.844 120.200 0.092 0.000 2.070 120 E HA -0.185 4.165 4.350 0.001 0.000 0.197 120 E C 1.962 178.594 176.600 0.054 0.000 1.004 120 E CA 2.092 58.533 56.400 0.068 0.000 0.805 120 E CB -0.150 29.565 29.700 0.025 0.000 0.744 120 E HN 0.422 nan 8.360 nan 0.000 0.451 121 S N -1.393 114.327 115.700 0.034 0.000 2.539 121 S HA 0.304 4.774 4.470 0.001 0.000 0.226 121 S C 0.873 175.490 174.600 0.028 0.000 1.054 121 S CA 0.076 58.291 58.200 0.025 0.000 0.910 121 S CB 1.234 64.440 63.200 0.010 0.000 0.818 121 S HN 0.195 nan 8.310 nan 0.000 0.490 122 G N 1.118 109.935 108.800 0.028 0.000 2.638 122 G HA2 0.682 4.642 3.960 0.001 0.000 0.302 122 G HA3 0.682 4.642 3.960 0.001 0.000 0.302 122 G C -1.241 173.673 174.900 0.022 0.000 1.365 122 G CA -0.880 44.227 45.100 0.011 0.000 0.987 122 G HN 0.267 nan 8.290 nan 0.000 0.495 123 I N 2.012 122.521 120.570 -0.102 0.000 2.336 123 I HA 0.403 4.573 4.170 0.001 0.000 0.292 123 I C -0.473 175.348 176.117 -0.493 0.000 0.991 123 I CA -0.849 60.217 61.300 -0.389 0.000 1.227 123 I CB 1.713 39.124 38.000 -0.981 0.000 1.366 123 I HN 0.702 nan 8.210 nan 0.000 0.466 124 N N 2.886 121.309 118.700 -0.462 0.000 2.972 124 N HA 0.294 5.035 4.740 0.001 0.000 0.262 124 N C -0.338 175.033 175.510 -0.231 0.000 1.478 124 N CA -0.983 51.913 53.050 -0.257 0.000 0.841 124 N CB 0.473 38.994 38.487 0.058 0.000 1.512 124 N HN 0.474 nan 8.380 nan 0.000 0.548 125 W N -0.558 120.852 121.300 0.183 0.000 2.374 125 W HA 0.136 4.796 4.660 -0.000 0.000 0.288 125 W C 2.214 178.810 176.519 0.128 0.000 1.218 125 W CA 1.090 58.563 57.345 0.213 0.000 1.245 125 W CB -0.291 29.338 29.460 0.281 0.000 1.126 125 W HN 0.820 nan 8.180 nan 0.000 0.545 126 G N 0.415 109.404 108.800 0.315 0.000 2.440 126 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 126 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 126 G C 1.658 176.605 174.900 0.078 0.000 1.154 126 G CA 0.765 45.985 45.100 0.200 0.000 0.767 126 G HN 0.023 nan 8.290 nan 0.000 0.552 127 R N 0.207 120.697 120.500 -0.017 0.000 2.092 127 R HA 0.034 4.374 4.340 0.001 0.000 0.231 127 R C 2.682 178.911 176.300 -0.117 0.000 1.119 127 R CA 0.658 56.615 56.100 -0.239 0.000 0.970 127 R CB -1.264 28.793 30.300 -0.405 0.000 0.864 127 R HN 0.366 nan 8.270 nan 0.000 0.440 128 V N 0.781 120.771 119.914 0.126 0.000 2.287 128 V HA -0.202 3.919 4.120 0.001 0.000 0.248 128 V C 2.556 178.792 176.094 0.237 0.000 1.053 128 V CA 1.619 64.080 62.300 0.269 0.000 1.027 128 V CB -0.503 31.481 31.823 0.268 0.000 0.646 128 V HN 0.010 nan 8.190 nan 0.000 0.447 129 V N 0.258 120.299 119.914 0.211 0.000 2.343 129 V HA -0.243 3.878 4.120 0.001 0.000 0.247 129 V C 2.718 178.830 176.094 0.030 0.000 1.051 129 V CA 1.874 64.256 62.300 0.136 0.000 1.036 129 V CB -1.169 30.779 31.823 0.209 0.000 0.654 129 V HN 0.560 nan 8.190 nan 0.000 0.451 130 A N -0.025 122.741 122.820 -0.089 0.000 1.908 130 A HA -0.244 4.077 4.320 0.001 0.000 0.218 130 A C 2.185 179.722 177.584 -0.079 0.000 1.181 130 A CA 2.289 54.157 52.037 -0.282 0.000 0.627 130 A CB -0.608 17.852 19.000 -0.900 0.000 0.818 130 A HN 0.467 nan 8.150 nan 0.000 0.445 131 L N -0.133 121.049 121.223 -0.067 0.000 2.017 131 L HA -0.120 4.221 4.340 0.001 0.000 0.208 131 L C 2.311 179.242 176.870 0.101 0.000 1.073 131 L CA 1.780 56.633 54.840 0.022 0.000 0.745 131 L CB -0.477 41.702 42.059 0.201 0.000 0.894 131 L HN 0.425 nan 8.230 nan 0.000 0.432 132 L N -0.854 120.403 121.223 0.057 0.000 2.083 132 L HA -0.107 4.234 4.340 0.001 0.000 0.209 132 L C 2.566 179.555 176.870 0.199 0.000 1.083 132 L CA 1.177 56.024 54.840 0.011 0.000 0.752 132 L CB -1.599 40.137 42.059 -0.539 0.000 0.899 132 L HN 0.466 nan 8.230 nan 0.000 0.433 133 G N -0.019 108.912 108.800 0.217 0.000 2.440 133 G HA2 -0.335 3.626 3.960 0.001 0.000 0.218 133 G HA3 -0.335 3.626 3.960 0.001 0.000 0.218 133 G C 1.481 176.659 174.900 0.463 0.000 1.154 133 G CA 0.599 46.007 45.100 0.514 0.000 0.767 133 G HN 0.299 nan 8.290 nan 0.000 0.552 134 F N 2.523 122.443 119.950 -0.051 0.000 2.146 134 F HA 0.091 4.619 4.527 0.001 0.000 0.298 134 F C 2.495 178.276 175.800 -0.031 0.000 1.096 134 F CA 1.263 58.922 58.000 -0.569 0.000 1.275 134 F CB -0.580 37.740 39.000 -1.134 0.000 1.008 134 F HN 0.097 nan 8.300 nan 0.000 0.480 135 G N -0.959 107.863 108.800 0.038 0.000 2.422 135 G HA2 -0.356 3.604 3.960 0.001 0.000 0.218 135 G HA3 -0.356 3.604 3.960 0.001 0.000 0.218 135 G C 1.630 176.760 174.900 0.384 0.000 1.146 135 G CA 0.967 46.179 45.100 0.186 0.000 0.769 135 G HN 0.510 nan 8.290 nan 0.000 0.547 136 Y N 1.589 122.121 120.300 0.387 0.000 2.097 136 Y HA -0.119 4.432 4.550 0.001 0.000 0.282 136 Y C 2.956 178.965 175.900 0.181 0.000 1.152 136 Y CA 1.932 60.200 58.100 0.281 0.000 1.136 136 Y CB -0.110 38.557 38.460 0.345 0.000 0.975 136 Y HN -0.019 nan 8.280 nan 0.000 0.498 137 R N 0.437 121.038 120.500 0.169 0.000 2.081 137 R HA -0.182 4.159 4.340 0.001 0.000 0.235 137 R C 2.488 178.783 176.300 -0.007 0.000 1.131 137 R CA 1.456 57.598 56.100 0.069 0.000 0.960 137 R CB -1.311 29.160 30.300 0.285 0.000 0.856 137 R HN 0.484 nan 8.270 nan 0.000 0.436 138 L N 0.431 121.562 121.223 -0.154 0.000 2.012 138 L HA -0.175 4.166 4.340 0.001 0.000 0.210 138 L C 2.240 179.167 176.870 0.095 0.000 1.073 138 L CA 1.811 56.596 54.840 -0.091 0.000 0.748 138 L CB -0.526 41.386 42.059 -0.245 0.000 0.891 138 L HN 0.159 nan 8.230 nan 0.000 0.431 139 A N -0.265 122.609 122.820 0.090 0.000 1.902 139 A HA -0.260 4.060 4.320 0.001 0.000 0.217 139 A C 2.113 179.741 177.584 0.074 0.000 1.181 139 A CA 1.782 53.901 52.037 0.137 0.000 0.623 139 A CB -0.798 18.269 19.000 0.112 0.000 0.818 139 A HN 0.450 nan 8.150 nan 0.000 0.443 140 L N -0.731 120.454 121.223 -0.064 0.000 2.046 140 L HA -0.178 4.163 4.340 0.001 0.000 0.208 140 L C 2.416 179.353 176.870 0.112 0.000 1.077 140 L CA 2.547 57.353 54.840 -0.057 0.000 0.747 140 L CB -0.780 41.130 42.059 -0.248 0.000 0.896 140 L HN 0.654 nan 8.230 nan 0.000 0.432 141 H N -0.620 118.490 119.070 0.066 0.000 2.326 141 H HA -0.103 4.454 4.556 0.001 0.000 0.301 141 H C 2.152 177.604 175.328 0.207 0.000 1.081 141 H CA 2.442 58.584 56.048 0.155 0.000 1.334 141 H CB -0.030 29.800 29.762 0.114 0.000 1.385 141 H HN 0.340 nan 8.280 nan 0.000 0.504 142 V N -0.536 119.510 119.914 0.221 0.000 2.427 142 V HA -0.210 3.911 4.120 0.001 0.000 0.248 142 V C 2.415 178.530 176.094 0.034 0.000 1.051 142 V CA 1.881 64.229 62.300 0.080 0.000 1.048 142 V CB -1.605 30.155 31.823 -0.104 0.000 0.666 142 V HN 0.372 nan 8.190 nan 0.000 0.456 143 Y N 1.885 122.177 120.300 -0.014 0.000 2.128 143 Y HA -0.229 4.321 4.550 0.001 0.000 0.284 143 Y C 2.693 178.548 175.900 -0.075 0.000 1.154 143 Y CA 2.463 60.541 58.100 -0.036 0.000 1.149 143 Y CB -0.425 38.011 38.460 -0.040 0.000 0.976 143 Y HN 0.321 nan 8.280 nan 0.000 0.505 144 Q N -1.450 118.273 119.800 -0.127 0.000 2.291 144 Q HA -0.191 4.150 4.340 0.001 0.000 0.206 144 Q C 0.894 176.585 176.000 -0.515 0.000 0.976 144 Q CA 1.584 57.197 55.803 -0.316 0.000 0.875 144 Q CB -0.149 28.426 28.738 -0.271 0.000 0.927 144 Q HN 0.684 nan 8.270 nan 0.000 0.450 145 H N -1.834 117.072 119.070 -0.273 0.000 2.520 145 H HA 0.249 4.805 4.556 0.001 0.000 0.284 145 H C 0.711 175.922 175.328 -0.195 0.000 1.037 145 H CA 0.458 56.372 56.048 -0.224 0.000 1.168 145 H CB 1.026 30.648 29.762 -0.233 0.000 1.497 145 H HN 0.350 nan 8.280 nan 0.000 0.547 146 G N 0.509 109.189 108.800 -0.201 0.000 2.163 146 G HA2 -0.237 3.724 3.960 0.001 0.000 0.213 146 G HA3 -0.237 3.724 3.960 0.001 0.000 0.213 146 G C -0.316 174.500 174.900 -0.140 0.000 0.991 146 G CA -0.292 44.690 45.100 -0.197 0.000 0.653 146 G HN 0.221 nan 8.290 nan 0.000 0.518 147 L N 3.142 124.291 121.223 -0.122 0.000 2.260 147 L HA 0.707 5.048 4.340 0.001 0.000 0.289 147 L C 0.949 177.833 176.870 0.024 0.000 1.057 147 L CA 0.207 55.001 54.840 -0.077 0.000 0.811 147 L CB 0.869 42.812 42.059 -0.193 0.000 1.184 147 L HN 0.411 nan 8.230 nan 0.000 0.429 148 T N 0.777 115.372 114.554 0.069 0.000 2.929 148 T HA 0.616 4.967 4.350 0.001 0.000 0.284 148 T C 0.868 175.673 174.700 0.174 0.000 1.014 148 T CA -0.210 61.983 62.100 0.155 0.000 1.051 148 T CB 1.520 70.454 68.868 0.110 0.000 1.028 148 T HN 1.187 nan 8.240 nan 0.000 0.485 149 G N 0.652 109.555 108.800 0.172 0.000 2.179 149 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 149 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 149 G C 0.150 175.136 174.900 0.143 0.000 1.010 149 G CA 0.296 45.468 45.100 0.120 0.000 0.736 149 G HN 0.758 nan 8.290 nan 0.000 0.513 150 F N 0.094 120.050 119.950 0.010 0.000 2.789 150 F HA 0.424 4.952 4.527 0.001 0.000 0.300 150 F C 2.281 178.043 175.800 -0.063 0.000 1.132 150 F CA 0.534 58.516 58.000 -0.029 0.000 1.404 150 F CB 0.031 39.034 39.000 0.004 0.000 1.114 150 F HN 0.222 nan 8.300 nan 0.000 0.584 151 L N -0.688 120.538 121.223 0.004 0.000 2.131 151 L HA -0.141 4.199 4.340 0.001 0.000 0.210 151 L C 2.699 179.495 176.870 -0.123 0.000 1.092 151 L CA 1.368 56.190 54.840 -0.030 0.000 0.759 151 L CB -1.188 40.872 42.059 0.003 0.000 0.903 151 L HN 0.258 nan 8.230 nan 0.000 0.435 152 G N -0.987 107.714 108.800 -0.164 0.000 2.418 152 G HA2 -0.342 3.618 3.960 0.001 0.000 0.217 152 G HA3 -0.342 3.618 3.960 0.001 0.000 0.217 152 G C 1.489 176.171 174.900 -0.363 0.000 1.158 152 G CA 0.743 45.730 45.100 -0.188 0.000 0.771 152 G HN 0.287 nan 8.290 nan 0.000 0.545 153 Q N 0.097 119.514 119.800 -0.638 0.000 2.046 153 Q HA -0.047 4.293 4.340 0.001 0.000 0.200 153 Q C 2.689 177.902 176.000 -1.312 0.000 0.975 153 Q CA 1.541 56.718 55.803 -1.045 0.000 0.836 153 Q CB -0.425 27.353 28.738 -1.600 0.000 0.896 153 Q HN 0.261 nan 8.270 nan 0.000 0.428 154 V N 0.191 119.469 119.914 -1.059 0.000 2.332 154 V HA -0.326 3.795 4.120 0.001 0.000 0.248 154 V C 2.174 177.965 176.094 -0.504 0.000 1.055 154 V CA 2.245 64.137 62.300 -0.681 0.000 1.038 154 V CB -1.161 30.561 31.823 -0.169 0.000 0.651 154 V HN 0.484 nan 8.190 nan 0.000 0.450 155 T N -0.290 114.094 114.554 -0.283 0.000 2.708 155 T HA -0.204 4.146 4.350 0.001 0.000 0.266 155 T C 2.049 176.616 174.700 -0.220 0.000 1.037 155 T CA 1.565 63.546 62.100 -0.200 0.000 1.146 155 T CB -0.283 68.621 68.868 0.059 0.000 0.865 155 T HN 0.435 nan 8.240 nan 0.000 0.435 156 R N 0.028 120.389 120.500 -0.233 0.000 2.096 156 R HA -0.044 4.297 4.340 0.001 0.000 0.235 156 R C 2.255 178.561 176.300 0.010 0.000 1.127 156 R CA 1.173 57.204 56.100 -0.114 0.000 0.968 156 R CB -0.444 29.778 30.300 -0.129 0.000 0.861 156 R HN 0.322 nan 8.270 nan 0.000 0.440 157 F N 0.514 120.285 119.950 -0.298 0.000 2.095 157 F HA -0.177 4.351 4.527 0.001 0.000 0.298 157 F C 2.472 178.031 175.800 -0.403 0.000 1.104 157 F CA 0.590 58.320 58.000 -0.451 0.000 1.232 157 F CB -1.190 37.159 39.000 -1.087 0.000 0.987 157 F HN -0.230 nan 8.300 nan 0.000 0.475 158 V N -0.342 119.421 119.914 -0.251 0.000 2.255 158 V HA -0.285 3.836 4.120 0.001 0.000 0.247 158 V C 2.476 178.671 176.094 0.169 0.000 1.051 158 V CA 1.632 63.930 62.300 -0.004 0.000 1.018 158 V CB -0.976 30.650 31.823 -0.329 0.000 0.641 158 V HN 0.153 nan 8.190 nan 0.000 0.445 159 V N 0.550 120.520 119.914 0.093 0.000 2.295 159 V HA -0.306 3.814 4.120 0.001 0.000 0.246 159 V C 2.303 178.516 176.094 0.199 0.000 1.049 159 V CA 2.463 64.852 62.300 0.147 0.000 1.024 159 V CB -0.773 31.110 31.823 0.100 0.000 0.648 159 V HN 0.718 nan 8.190 nan 0.000 0.447 160 D N -0.449 120.095 120.400 0.240 0.000 2.104 160 D HA -0.274 4.367 4.640 0.001 0.000 0.194 160 D C 1.984 178.548 176.300 0.440 0.000 0.994 160 D CA 1.711 55.918 54.000 0.344 0.000 0.830 160 D CB -0.231 40.788 40.800 0.364 0.000 0.959 160 D HN 0.367 nan 8.370 nan 0.000 0.452 161 F N 0.507 120.646 119.950 0.316 0.000 2.102 161 F HA -0.133 4.394 4.527 0.001 0.000 0.298 161 F C 2.255 178.194 175.800 0.231 0.000 1.105 161 F CA 1.531 59.722 58.000 0.319 0.000 1.239 161 F CB -0.270 38.934 39.000 0.339 0.000 0.991 161 F HN -0.021 nan 8.300 nan 0.000 0.474 162 M N -0.188 119.584 119.600 0.287 0.000 2.149 162 M HA -0.256 4.225 4.480 0.001 0.000 0.261 162 M C 2.258 178.530 176.300 -0.045 0.000 1.064 162 M CA 1.633 56.984 55.300 0.084 0.000 1.102 162 M CB -0.668 32.027 32.600 0.158 0.000 1.369 162 M HN 0.285 nan 8.290 nan 0.000 0.408 163 L N -1.108 120.109 121.223 -0.011 0.000 1.994 163 L HA -0.232 4.109 4.340 0.001 0.000 0.208 163 L C 2.212 178.936 176.870 -0.244 0.000 1.071 163 L CA 1.583 56.337 54.840 -0.144 0.000 0.745 163 L CB -0.604 41.333 42.059 -0.203 0.000 0.892 163 L HN 0.329 nan 8.230 nan 0.000 0.431 164 H N -2.637 116.376 119.070 -0.095 0.000 2.529 164 H HA -0.050 4.507 4.556 0.001 0.000 0.277 164 H C 0.941 176.031 175.328 -0.398 0.000 0.999 164 H CA 0.718 56.658 56.048 -0.180 0.000 1.256 164 H CB 0.166 29.861 29.762 -0.110 0.000 1.402 164 H HN 0.333 nan 8.280 nan 0.000 0.566 165 H N -1.841 116.987 119.070 -0.404 0.000 2.505 165 H HA 0.237 4.794 4.556 0.001 0.000 0.286 165 H C 0.360 175.446 175.328 -0.404 0.000 1.072 165 H CA 0.002 55.736 56.048 -0.523 0.000 1.141 165 H CB 0.187 29.307 29.762 -1.071 0.000 1.550 165 H HN 0.238 nan 8.280 nan 0.000 0.547 166 C N 0.390 119.559 119.300 -0.218 0.000 4.392 166 C HA -0.170 4.291 4.460 0.001 0.000 0.280 166 C C 1.934 176.830 174.990 -0.157 0.000 1.381 166 C CA 0.132 59.054 59.018 -0.160 0.000 1.871 166 C CB -2.401 25.266 27.740 -0.121 0.000 1.323 166 C HN 0.575 nan 8.230 nan 0.000 0.772 167 I N 0.610 121.038 120.570 -0.237 0.000 2.333 167 I HA -0.081 4.089 4.170 0.001 0.000 0.246 167 I C 2.689 178.731 176.117 -0.125 0.000 1.106 167 I CA 2.111 63.254 61.300 -0.262 0.000 1.411 167 I CB -1.720 36.065 38.000 -0.358 0.000 1.082 167 I HN 0.497 nan 8.210 nan 0.000 0.420 168 A N 1.185 123.941 122.820 -0.106 0.000 1.908 168 A HA -0.247 4.074 4.320 0.001 0.000 0.218 168 A C 2.575 180.103 177.584 -0.092 0.000 1.181 168 A CA 1.921 53.900 52.037 -0.097 0.000 0.627 168 A CB -0.743 18.227 19.000 -0.049 0.000 0.818 168 A HN 0.362 nan 8.150 nan 0.000 0.445 169 R N -1.823 118.634 120.500 -0.072 0.000 2.083 169 R HA -0.228 4.112 4.340 0.001 0.000 0.237 169 R C 2.049 178.320 176.300 -0.048 0.000 1.137 169 R CA 1.979 58.042 56.100 -0.062 0.000 0.951 169 R CB -0.480 29.786 30.300 -0.057 0.000 0.851 169 R HN 0.718 nan 8.270 nan 0.000 0.434 170 W N 1.043 122.209 121.300 -0.224 0.000 2.335 170 W HA -0.164 4.497 4.660 0.002 0.000 0.311 170 W C 1.706 178.040 176.519 -0.308 0.000 1.213 170 W CA 1.636 58.829 57.345 -0.253 0.000 1.274 170 W CB -0.185 29.102 29.460 -0.289 0.000 1.148 170 W HN 0.059 nan 8.180 nan 0.000 0.498 171 I N 0.544 121.063 120.570 -0.086 0.000 2.252 171 I HA -0.282 3.888 4.170 0.001 0.000 0.245 171 I C 2.621 178.573 176.117 -0.275 0.000 1.102 171 I CA 1.306 62.418 61.300 -0.313 0.000 1.385 171 I CB -1.032 36.699 38.000 -0.449 0.000 1.064 171 I HN 0.099 nan 8.210 nan 0.000 0.414 172 A N 0.253 122.955 122.820 -0.198 0.000 1.940 172 A HA -0.273 4.048 4.320 0.001 0.000 0.219 172 A C 2.221 179.710 177.584 -0.158 0.000 1.176 172 A CA 1.626 53.582 52.037 -0.134 0.000 0.631 172 A CB -0.619 18.325 19.000 -0.094 0.000 0.814 172 A HN 0.481 nan 8.150 nan 0.000 0.446 173 Q N -1.095 118.567 119.800 -0.230 0.000 2.291 173 Q HA -0.063 4.277 4.340 0.001 0.000 0.205 173 Q C 1.590 177.423 176.000 -0.278 0.000 0.970 173 Q CA 0.756 56.413 55.803 -0.243 0.000 0.876 173 Q CB -0.007 28.561 28.738 -0.283 0.000 0.935 173 Q HN 0.399 nan 8.270 nan 0.000 0.455 174 R N -0.874 119.408 120.500 -0.364 0.000 2.310 174 R HA 0.107 4.448 4.340 0.001 0.000 0.202 174 R C 0.912 177.174 176.300 -0.064 0.000 0.933 174 R CA 0.776 56.718 56.100 -0.263 0.000 1.054 174 R CB 0.714 30.781 30.300 -0.388 0.000 0.985 174 R HN 0.395 nan 8.270 nan 0.000 0.489 175 G N -0.210 108.554 108.800 -0.059 0.000 2.168 175 G HA2 -0.132 3.829 3.960 0.001 0.000 0.197 175 G HA3 -0.132 3.829 3.960 0.001 0.000 0.197 175 G C 0.431 175.356 174.900 0.042 0.000 0.997 175 G CA 0.075 45.176 45.100 0.000 0.000 0.658 175 G HN 0.706 nan 8.290 nan 0.000 0.513 176 G N -2.054 106.765 108.800 0.032 0.000 2.710 176 G HA2 -0.061 3.900 3.960 0.001 0.000 0.668 176 G HA3 -0.061 3.900 3.960 0.001 0.000 0.668 176 G C 0.599 175.626 174.900 0.211 0.000 1.320 176 G CA 0.354 45.501 45.100 0.078 0.000 0.860 176 G HN 0.905 nan 8.290 nan 0.000 0.538 177 W N -0.104 121.318 121.300 0.203 0.000 2.350 177 W HA -0.026 4.636 4.660 0.002 0.000 0.289 177 W C 2.864 179.466 176.519 0.138 0.000 1.215 177 W CA 2.143 59.632 57.345 0.241 0.000 1.236 177 W CB -0.288 29.287 29.460 0.192 0.000 1.130 177 W HN 0.899 nan 8.180 nan 0.000 0.541 178 V N -1.499 118.610 119.914 0.324 0.000 2.688 178 V HA -0.210 3.910 4.120 0.001 0.000 0.256 178 V C 2.015 178.169 176.094 0.100 0.000 1.084 178 V CA 1.778 64.181 62.300 0.172 0.000 1.103 178 V CB -1.587 30.307 31.823 0.118 0.000 0.688 178 V HN 0.129 nan 8.190 nan 0.000 0.480 179 A N 0.811 123.705 122.820 0.123 0.000 2.024 179 A HA 0.021 4.342 4.320 0.001 0.000 0.220 179 A C 2.456 179.928 177.584 -0.187 0.000 1.164 179 A CA 2.132 54.194 52.037 0.043 0.000 0.643 179 A CB -0.942 18.178 19.000 0.200 0.000 0.806 179 A HN 1.079 nan 8.150 nan 0.000 0.451 180 A N -0.423 122.224 122.820 -0.289 0.000 2.121 180 A HA 0.074 4.394 4.320 0.001 0.000 0.218 180 A C 1.938 179.377 177.584 -0.242 0.000 1.154 180 A CA 1.117 52.843 52.037 -0.519 0.000 0.679 180 A CB -0.515 18.326 19.000 -0.265 0.000 0.795 180 A HN 0.500 nan 8.150 nan 0.000 0.458 181 L N -0.790 120.366 121.223 -0.111 0.000 2.362 181 L HA -0.135 4.206 4.340 0.001 0.000 0.219 181 L C 1.466 178.288 176.870 -0.079 0.000 1.134 181 L CA 1.081 55.880 54.840 -0.069 0.000 0.807 181 L CB -0.493 41.551 42.059 -0.025 0.000 0.927 181 L HN 0.483 nan 8.230 nan 0.000 0.447 182 N N -0.587 118.050 118.700 -0.105 0.000 2.398 182 N HA 0.045 4.785 4.740 0.001 0.000 0.188 182 N C 1.620 177.071 175.510 -0.098 0.000 1.122 182 N CA 0.022 53.023 53.050 -0.081 0.000 0.866 182 N CB 0.253 38.706 38.487 -0.058 0.000 0.970 182 N HN 0.274 nan 8.380 nan 0.000 0.462 183 L N 0.426 121.556 121.223 -0.155 0.000 2.240 183 L HA 0.098 4.439 4.340 0.001 0.000 0.211 183 L C 1.410 178.242 176.870 -0.064 0.000 1.106 183 L CA 0.038 54.797 54.840 -0.135 0.000 0.793 183 L CB -1.014 40.915 42.059 -0.217 0.000 0.927 183 L HN 0.145 nan 8.230 nan 0.000 0.446 184 G N 0.000 108.765 108.800 -0.058 0.000 5.446 184 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 184 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 184 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925