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 2hnf_1_A DATA FIRST_RESID 97 DATA SEQUENCE GSHMYEYPVF SHVQAGMFSP ELRTFTKGDA ERWVSTTKKA SDSAFWLEVE DATA SEQUENCE GNSMTTPXXX KTSFPDGMLI LVDPEQAVEP GDFCIARLGG DEFTFAKLIR DATA SEQUENCE DSGQVFLQPL NPQYPMIPcN EScSVVGKVI ASQ 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 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G C 0.000 174.752 174.900 -0.247 0.000 0.946 97 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 98 S N 0.001 115.596 115.700 -0.174 0.000 2.658 98 S HA 0.438 4.908 4.470 -0.000 0.000 0.249 98 S C 0.029 174.409 174.600 -0.366 0.000 1.363 98 S CA -0.037 58.067 58.200 -0.161 0.000 0.964 98 S CB 0.952 64.135 63.200 -0.028 0.000 0.973 98 S HN 0.373 nan 8.310 nan 0.000 0.588 99 H N -0.868 118.165 119.070 -0.061 0.000 2.821 99 H HA 0.494 5.049 4.556 -0.000 0.000 0.373 99 H C -0.606 174.575 175.328 -0.246 0.000 1.165 99 H CA -0.626 55.308 56.048 -0.190 0.000 1.154 99 H CB 1.744 31.317 29.762 -0.315 0.000 1.765 99 H HN 0.561 nan 8.280 nan 0.000 0.549 100 M N 1.433 120.949 119.600 -0.141 0.000 2.654 100 M HA 0.380 4.860 4.480 -0.000 0.000 0.310 100 M C -1.293 174.813 176.300 -0.323 0.000 1.211 100 M CA -0.654 54.599 55.300 -0.078 0.000 0.947 100 M CB 1.545 34.157 32.600 0.020 0.000 1.647 100 M HN 0.461 nan 8.290 nan 0.000 0.481 101 Y N -0.049 120.273 120.300 0.036 0.000 2.570 101 Y HA 0.535 5.086 4.550 0.000 0.000 0.345 101 Y C -0.694 175.120 175.900 -0.143 0.000 1.014 101 Y CA -0.909 57.118 58.100 -0.122 0.000 1.063 101 Y CB 1.580 39.923 38.460 -0.195 0.000 1.272 101 Y HN 0.515 nan 8.280 nan 0.000 0.477 102 E N 1.299 121.403 120.200 -0.159 0.000 2.260 102 E HA 0.443 4.793 4.350 -0.000 0.000 0.266 102 E C -2.092 174.511 176.600 0.004 0.000 0.887 102 E CA -0.518 55.914 56.400 0.054 0.000 0.777 102 E CB 1.047 30.828 29.700 0.134 0.000 1.205 102 E HN 0.586 nan 8.360 nan 0.000 0.414 103 Y N 2.765 123.390 120.300 0.541 0.000 2.528 103 Y HA 0.473 5.023 4.550 0.000 0.000 0.335 103 Y C -2.141 173.847 175.900 0.146 0.000 1.093 103 Y CA -2.590 55.710 58.100 0.333 0.000 1.134 103 Y CB 1.199 39.645 38.460 -0.023 0.000 1.253 103 Y HN 0.448 nan 8.280 nan 0.000 0.478 104 P HA 0.095 nan 4.420 nan 0.000 0.271 104 P C -1.015 175.985 177.300 -0.501 0.000 1.218 104 P CA -0.148 62.417 63.100 -0.892 0.000 0.780 104 P CB 0.727 31.972 31.700 -0.759 0.000 0.901 105 V N 4.587 124.256 119.914 -0.409 0.000 2.394 105 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 105 V C -0.062 176.035 176.094 0.004 0.000 1.031 105 V CA -0.209 62.035 62.300 -0.093 0.000 0.881 105 V CB 0.053 31.856 31.823 -0.032 0.000 0.982 105 V HN 0.429 nan 8.190 nan 0.000 0.451 106 F N 2.049 122.098 119.950 0.165 0.000 2.443 106 F HA 0.461 4.988 4.527 -0.000 0.000 0.335 106 F C 0.926 176.857 175.800 0.219 0.000 1.104 106 F CA -0.702 57.383 58.000 0.141 0.000 1.013 106 F CB 1.944 41.025 39.000 0.135 0.000 1.136 106 F HN 0.398 nan 8.300 nan 0.000 0.470 107 S N 0.796 116.709 115.700 0.356 0.000 2.610 107 S HA 0.417 4.887 4.470 -0.000 0.000 0.273 107 S C -0.943 173.807 174.600 0.250 0.000 1.274 107 S CA -0.509 57.809 58.200 0.195 0.000 1.023 107 S CB 0.909 64.160 63.200 0.084 0.000 0.962 107 S HN 0.711 nan 8.310 nan 0.000 0.523 108 H N -2.231 116.892 119.070 0.088 0.000 3.046 108 H HA 0.732 5.289 4.556 0.000 0.000 0.361 108 H C -1.011 174.298 175.328 -0.032 0.000 1.235 108 H CA -1.237 54.818 56.048 0.012 0.000 1.146 108 H CB 0.491 30.244 29.762 -0.015 0.000 1.859 108 H HN 0.454 nan 8.280 nan 0.000 0.548 109 V N -0.716 119.195 119.914 -0.005 0.000 3.126 109 V HA 0.479 4.599 4.120 -0.000 0.000 0.314 109 V C 0.099 176.160 176.094 -0.055 0.000 1.138 109 V CA -1.328 60.938 62.300 -0.057 0.000 1.034 109 V CB 1.776 33.570 31.823 -0.048 0.000 1.075 109 V HN 1.046 nan 8.190 nan 0.000 0.442 110 Q N 0.722 120.485 119.800 -0.062 0.000 2.274 110 Q HA 0.330 4.670 4.340 -0.000 0.000 0.280 110 Q C 1.187 177.130 176.000 -0.095 0.000 1.047 110 Q CA 0.544 56.300 55.803 -0.078 0.000 0.907 110 Q CB 1.445 30.145 28.738 -0.062 0.000 1.171 110 Q HN 1.091 nan 8.270 nan 0.000 0.381 111 A N 4.147 126.894 122.820 -0.121 0.000 1.855 111 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 111 A C 0.940 178.473 177.584 -0.084 0.000 1.191 111 A CA 1.469 53.444 52.037 -0.103 0.000 0.613 111 A CB -0.563 18.366 19.000 -0.118 0.000 0.829 111 A HN 0.830 nan 8.150 nan 0.000 0.442 112 G N -3.104 105.642 108.800 -0.089 0.000 2.857 112 G HA2 0.457 4.417 3.960 -0.000 0.000 0.217 112 G HA3 0.457 4.417 3.960 -0.000 0.000 0.217 112 G C 0.612 175.402 174.900 -0.184 0.000 1.357 112 G CA 0.028 45.061 45.100 -0.111 0.000 1.033 112 G HN -0.006 nan 8.290 nan 0.000 0.571 113 M N -1.088 118.314 119.600 -0.330 0.000 2.718 113 M HA 0.366 4.846 4.480 -0.000 0.000 0.259 113 M C 1.303 177.233 176.300 -0.616 0.000 1.240 113 M CA 0.881 55.813 55.300 -0.612 0.000 1.210 113 M CB -0.259 31.685 32.600 -1.092 0.000 1.281 113 M HN 0.451 nan 8.290 nan 0.000 0.515 114 F N -0.717 119.243 119.950 0.017 0.000 2.684 114 F HA 0.243 4.770 4.527 -0.000 0.000 0.298 114 F C 0.368 176.193 175.800 0.041 0.000 1.120 114 F CA -0.244 57.771 58.000 0.024 0.000 1.332 114 F CB 0.251 39.260 39.000 0.014 0.000 0.986 114 F HN -0.147 nan 8.300 nan 0.000 0.524 115 S N 0.780 116.549 115.700 0.115 0.000 2.216 115 S HA 0.227 4.697 4.470 -0.000 0.000 0.156 115 S C -2.005 172.633 174.600 0.064 0.000 1.665 115 S CA -0.844 57.425 58.200 0.114 0.000 1.262 115 S CB 0.727 63.974 63.200 0.078 0.000 1.207 115 S HN -0.075 nan 8.310 nan 0.000 0.427 116 P HA -0.133 nan 4.420 nan 0.000 0.222 116 P C 1.546 178.833 177.300 -0.021 0.000 1.147 116 P CA 0.757 63.882 63.100 0.042 0.000 0.790 116 P CB 0.181 31.938 31.700 0.095 0.000 0.780 117 E N -0.718 119.472 120.200 -0.017 0.000 2.427 117 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 117 E C 0.287 176.827 176.600 -0.100 0.000 1.028 117 E CA 0.667 57.005 56.400 -0.103 0.000 0.864 117 E CB -0.517 29.112 29.700 -0.118 0.000 0.813 117 E HN 0.202 nan 8.360 nan 0.000 0.514 118 L N 2.768 123.932 121.223 -0.099 0.000 2.275 118 L HA 0.359 4.699 4.340 -0.000 0.000 0.288 118 L C 0.327 177.013 176.870 -0.306 0.000 1.046 118 L CA -0.252 54.484 54.840 -0.172 0.000 0.805 118 L CB 1.201 43.207 42.059 -0.089 0.000 1.193 118 L HN -0.024 nan 8.230 nan 0.000 0.426 119 R N 2.293 122.406 120.500 -0.645 0.000 2.902 119 R HA 0.750 5.090 4.340 -0.000 0.000 0.258 119 R C -0.640 175.171 176.300 -0.816 0.000 1.071 119 R CA -0.749 54.839 56.100 -0.853 0.000 1.024 119 R CB 1.672 31.108 30.300 -1.440 0.000 1.184 119 R HN 0.432 nan 8.270 nan 0.000 0.492 120 T N 1.147 115.438 114.554 -0.439 0.000 2.971 120 T HA 0.429 4.779 4.350 -0.000 0.000 0.304 120 T C -0.618 174.119 174.700 0.060 0.000 1.038 120 T CA -0.545 61.493 62.100 -0.104 0.000 1.007 120 T CB 0.854 69.708 68.868 -0.024 0.000 1.055 120 T HN 0.220 nan 8.240 nan 0.000 0.451 121 F N 2.895 123.001 119.950 0.261 0.000 2.518 121 F HA 0.312 4.839 4.527 -0.000 0.000 0.359 121 F C 1.817 177.660 175.800 0.072 0.000 1.118 121 F CA -0.305 57.814 58.000 0.198 0.000 1.287 121 F CB 0.533 39.571 39.000 0.063 0.000 1.132 121 F HN 0.477 nan 8.300 nan 0.000 0.587 122 T N 0.162 114.851 114.554 0.225 0.000 2.909 122 T HA 0.315 4.665 4.350 -0.000 0.000 0.289 122 T C -0.329 174.406 174.700 0.058 0.000 1.005 122 T CA -1.162 61.000 62.100 0.104 0.000 1.084 122 T CB 1.334 70.241 68.868 0.064 0.000 0.975 122 T HN 0.415 nan 8.240 nan 0.000 0.509 123 K N 1.235 121.649 120.400 0.023 0.000 2.368 123 K HA 0.553 4.873 4.320 -0.000 0.000 0.282 123 K C 0.359 176.949 176.600 -0.018 0.000 1.035 123 K CA 0.849 57.129 56.287 -0.012 0.000 0.973 123 K CB -0.204 32.290 32.500 -0.009 0.000 0.957 123 K HN 1.250 nan 8.250 nan 0.000 0.474 124 G N 3.003 111.776 108.800 -0.045 0.000 2.317 124 G HA2 0.006 3.966 3.960 -0.000 0.000 0.445 124 G HA3 0.006 3.966 3.960 -0.000 0.000 0.445 124 G C -1.447 173.424 174.900 -0.048 0.000 1.486 124 G CA -0.952 44.132 45.100 -0.028 0.000 0.991 124 G HN 0.579 nan 8.290 nan 0.000 0.660 125 D N -0.106 120.291 120.400 -0.006 0.000 2.384 125 D HA 0.518 5.158 4.640 -0.000 0.000 0.244 125 D C 1.023 177.355 176.300 0.053 0.000 1.251 125 D CA 0.843 54.857 54.000 0.022 0.000 0.961 125 D CB 1.129 41.980 40.800 0.085 0.000 1.116 125 D HN 0.868 nan 8.370 nan 0.000 0.484 126 A N 0.281 123.153 122.820 0.086 0.000 2.363 126 A HA 0.193 4.513 4.320 -0.000 0.000 0.270 126 A C 0.731 178.320 177.584 0.008 0.000 1.121 126 A CA -0.234 51.798 52.037 -0.008 0.000 0.800 126 A CB 0.430 19.270 19.000 -0.266 0.000 1.052 126 A HN 0.532 nan 8.150 nan 0.000 0.493 127 E N 0.910 121.126 120.200 0.027 0.000 2.413 127 E HA 0.076 4.426 4.350 -0.000 0.000 0.203 127 E C 0.590 177.319 176.600 0.215 0.000 0.957 127 E CA 0.042 56.541 56.400 0.166 0.000 0.950 127 E CB 0.539 30.308 29.700 0.114 0.000 0.957 127 E HN 0.603 nan 8.360 nan 0.000 0.497 128 R N 0.386 120.911 120.500 0.042 0.000 2.711 128 R HA 0.282 4.622 4.340 -0.000 0.000 0.284 128 R C -1.552 174.737 176.300 -0.020 0.000 0.968 128 R CA -0.422 55.739 56.100 0.103 0.000 0.924 128 R CB 1.378 31.695 30.300 0.029 0.000 1.162 128 R HN 0.010 nan 8.270 nan 0.000 0.465 129 W N 3.327 124.656 121.300 0.048 0.000 2.839 129 W HA 0.399 5.059 4.660 0.000 0.000 0.334 129 W C -1.146 175.380 176.519 0.011 0.000 1.064 129 W CA -0.592 56.797 57.345 0.073 0.000 1.236 129 W CB 2.350 31.851 29.460 0.068 0.000 1.405 129 W HN 0.173 nan 8.180 nan 0.000 0.478 130 V N 2.948 122.960 119.914 0.163 0.000 2.495 130 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 130 V C 0.382 176.611 176.094 0.225 0.000 1.031 130 V CA -0.614 61.643 62.300 -0.071 0.000 0.871 130 V CB 1.701 33.056 31.823 -0.780 0.000 0.988 130 V HN 0.539 nan 8.190 nan 0.000 0.432 131 S N 3.105 118.895 115.700 0.150 0.000 2.652 131 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 131 S C -0.171 174.627 174.600 0.330 0.000 1.243 131 S CA -0.312 58.032 58.200 0.241 0.000 0.999 131 S CB 1.888 65.166 63.200 0.130 0.000 0.973 131 S HN 1.020 nan 8.310 nan 0.000 0.544 132 T N -0.805 113.981 114.554 0.386 0.000 2.831 132 T HA 0.384 4.734 4.350 -0.000 0.000 0.333 132 T C 0.711 175.627 174.700 0.360 0.000 1.684 132 T CA 0.037 62.376 62.100 0.398 0.000 1.049 132 T CB 0.716 69.944 68.868 0.600 0.000 1.518 132 T HN 0.959 nan 8.240 nan 0.000 0.491 133 T N -0.079 114.643 114.554 0.280 0.000 3.067 133 T HA 0.185 4.535 4.350 -0.000 0.000 0.261 133 T C 0.848 175.719 174.700 0.285 0.000 1.110 133 T CA 0.314 62.578 62.100 0.273 0.000 1.113 133 T CB -0.190 68.782 68.868 0.173 0.000 0.917 133 T HN 0.434 nan 8.240 nan 0.000 0.499 134 K N 3.073 123.602 120.400 0.215 0.000 2.395 134 K HA 0.125 4.445 4.320 -0.000 0.000 0.283 134 K C 0.012 176.545 176.600 -0.112 0.000 1.068 134 K CA 0.032 56.354 56.287 0.058 0.000 1.039 134 K CB 0.201 32.699 32.500 -0.003 0.000 0.924 134 K HN 0.316 nan 8.250 nan 0.000 0.468 135 K N 2.882 123.108 120.400 -0.291 0.000 2.297 135 K HA 0.440 4.760 4.320 -0.000 0.000 0.286 135 K C -0.947 175.420 176.600 -0.389 0.000 1.053 135 K CA -0.245 55.618 56.287 -0.707 0.000 0.940 135 K CB 0.670 32.924 32.500 -0.410 0.000 1.019 135 K HN 0.670 nan 8.250 nan 0.000 0.475 136 A N 2.399 125.018 122.820 -0.335 0.000 2.552 136 A HA 0.475 4.795 4.320 -0.000 0.000 0.288 136 A C -0.689 176.827 177.584 -0.113 0.000 1.193 136 A CA -0.692 51.184 52.037 -0.267 0.000 0.713 136 A CB 0.975 19.646 19.000 -0.549 0.000 1.305 136 A HN 0.811 nan 8.150 nan 0.000 0.424 137 S N -0.436 115.193 115.700 -0.118 0.000 2.596 137 S HA 0.251 4.721 4.470 -0.000 0.000 0.260 137 S C 0.402 175.038 174.600 0.060 0.000 1.336 137 S CA 0.610 58.793 58.200 -0.027 0.000 0.993 137 S CB 0.501 63.673 63.200 -0.046 0.000 0.923 137 S HN 0.820 nan 8.310 nan 0.000 0.567 138 D N 0.024 120.477 120.400 0.088 0.000 2.363 138 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 138 D C 1.099 177.483 176.300 0.141 0.000 1.020 138 D CA 0.372 54.458 54.000 0.142 0.000 0.892 138 D CB -0.394 40.473 40.800 0.113 0.000 0.900 138 D HN 0.340 nan 8.370 nan 0.000 0.531 139 S N -0.611 115.145 115.700 0.094 0.000 2.535 139 S HA 0.368 4.838 4.470 -0.000 0.000 0.214 139 S C 1.008 175.698 174.600 0.149 0.000 0.980 139 S CA -0.127 58.145 58.200 0.119 0.000 0.907 139 S CB 0.154 63.399 63.200 0.076 0.000 0.790 139 S HN 0.549 nan 8.310 nan 0.000 0.510 140 A N 2.050 124.864 122.820 -0.010 0.000 2.483 140 A HA 0.543 4.863 4.320 -0.000 0.000 0.238 140 A C -0.149 177.325 177.584 -0.183 0.000 1.070 140 A CA 0.108 51.971 52.037 -0.290 0.000 0.770 140 A CB -0.296 18.268 19.000 -0.726 0.000 1.008 140 A HN 0.486 nan 8.150 nan 0.000 0.497 141 F N -2.358 117.276 119.950 -0.526 0.000 2.713 141 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 141 F C -1.454 174.012 175.800 -0.556 0.000 1.141 141 F CA -1.804 55.844 58.000 -0.588 0.000 0.939 141 F CB 0.592 39.096 39.000 -0.828 0.000 1.325 141 F HN 0.553 nan 8.300 nan 0.000 0.453 142 W N 1.963 123.142 121.300 -0.202 0.000 2.509 142 W HA 0.813 5.473 4.660 0.000 0.000 0.351 142 W C -1.112 175.412 176.519 0.007 0.000 1.107 142 W CA -0.817 56.428 57.345 -0.166 0.000 1.264 142 W CB 1.527 30.927 29.460 -0.101 0.000 1.312 142 W HN 0.453 nan 8.180 nan 0.000 0.608 143 L N 1.368 122.737 121.223 0.243 0.000 2.431 143 L HA 0.322 4.662 4.340 -0.000 0.000 0.266 143 L C -0.417 176.570 176.870 0.195 0.000 0.978 143 L CA -1.080 53.900 54.840 0.234 0.000 0.822 143 L CB 2.210 44.298 42.059 0.047 0.000 1.310 143 L HN 0.413 nan 8.230 nan 0.000 0.409 144 E N 1.912 122.279 120.200 0.279 0.000 2.200 144 E HA 0.312 4.662 4.350 -0.000 0.000 0.283 144 E C -1.000 175.757 176.600 0.261 0.000 1.015 144 E CA -0.687 55.830 56.400 0.194 0.000 0.819 144 E CB 1.629 31.398 29.700 0.115 0.000 1.081 144 E HN 0.302 nan 8.360 nan 0.000 0.397 145 V N 5.162 125.176 119.914 0.168 0.000 2.529 145 V HA 0.004 4.124 4.120 -0.000 0.000 0.292 145 V C 0.046 176.239 176.094 0.165 0.000 1.028 145 V CA 0.637 63.051 62.300 0.190 0.000 1.074 145 V CB 0.723 32.674 31.823 0.213 0.000 0.958 145 V HN 0.733 nan 8.190 nan 0.000 0.481 146 E N 4.036 124.342 120.200 0.176 0.000 2.593 146 E HA 0.600 4.950 4.350 -0.000 0.000 0.232 146 E C 0.300 176.943 176.600 0.072 0.000 1.026 146 E CA -0.037 56.425 56.400 0.102 0.000 0.772 146 E CB 1.530 31.270 29.700 0.066 0.000 1.310 146 E HN 0.980 nan 8.360 nan 0.000 0.413 147 G N 2.084 110.919 108.800 0.057 0.000 2.346 147 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.294 147 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.294 147 G C -0.679 174.237 174.900 0.027 0.000 1.294 147 G CA -0.542 44.576 45.100 0.030 0.000 0.962 147 G HN 0.532 nan 8.290 nan 0.000 0.508 148 N N -1.506 117.194 118.700 0.001 0.000 2.238 148 N HA 0.180 4.920 4.740 -0.000 0.000 0.235 148 N C 1.655 177.134 175.510 -0.053 0.000 1.209 148 N CA 0.747 53.809 53.050 0.021 0.000 0.879 148 N CB 0.890 39.425 38.487 0.079 0.000 1.136 148 N HN 0.696 nan 8.380 nan 0.000 0.517 149 S N 0.160 115.679 115.700 -0.302 0.000 2.442 149 S HA -0.022 4.448 4.470 -0.000 0.000 0.236 149 S C 1.327 175.810 174.600 -0.196 0.000 1.007 149 S CA 0.518 58.378 58.200 -0.567 0.000 0.965 149 S CB -0.146 62.472 63.200 -0.970 0.000 0.773 149 S HN 0.289 nan 8.310 nan 0.000 0.504 150 M N 2.031 121.575 119.600 -0.095 0.000 2.576 150 M HA 0.316 4.796 4.480 -0.000 0.000 0.322 150 M C -0.526 175.841 176.300 0.111 0.000 1.184 150 M CA 0.212 55.493 55.300 -0.031 0.000 0.967 150 M CB 0.100 32.604 32.600 -0.159 0.000 1.372 150 M HN 0.082 nan 8.290 nan 0.000 0.509 151 T N 0.834 115.437 114.554 0.081 0.000 2.749 151 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 151 T C 0.398 175.144 174.700 0.076 0.000 0.970 151 T CA -0.014 62.136 62.100 0.084 0.000 0.980 151 T CB 1.718 70.629 68.868 0.073 0.000 0.924 151 T HN 0.173 nan 8.240 nan 0.000 0.456 152 T N 4.360 118.952 114.554 0.063 0.000 2.898 152 T HA 0.329 4.679 4.350 -0.000 0.000 0.301 152 T C -1.787 172.940 174.700 0.045 0.000 1.049 152 T CA -1.235 60.899 62.100 0.057 0.000 1.095 152 T CB 0.115 69.009 68.868 0.044 0.000 0.976 152 T HN 0.302 nan 8.240 nan 0.000 0.539 158 T N 1.446 115.976 114.554 -0.041 0.000 2.870 158 T HA 0.484 4.834 4.350 -0.000 0.000 0.300 158 T C -0.543 174.037 174.700 -0.200 0.000 0.989 158 T CA 0.057 62.062 62.100 -0.159 0.000 1.139 158 T CB 0.915 69.758 68.868 -0.041 0.000 0.920 158 T HN 0.428 nan 8.240 nan 0.000 0.537 159 S N 1.963 117.402 115.700 -0.435 0.000 2.562 159 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 159 S C -1.750 172.566 174.600 -0.473 0.000 1.160 159 S CA -0.793 57.239 58.200 -0.281 0.000 0.933 159 S CB 0.469 63.601 63.200 -0.112 0.000 1.100 159 S HN 0.474 nan 8.310 nan 0.000 0.468 160 F N 5.104 125.041 119.950 -0.022 0.000 2.366 160 F HA 0.390 4.917 4.527 0.000 0.000 0.357 160 F C -1.915 173.921 175.800 0.059 0.000 1.107 160 F CA -1.855 56.173 58.000 0.046 0.000 1.208 160 F CB 1.086 40.197 39.000 0.185 0.000 1.464 160 F HN 0.289 nan 8.300 nan 0.000 0.501 161 P HA -0.028 nan 4.420 nan 0.000 0.270 161 P C -0.252 177.117 177.300 0.114 0.000 1.223 161 P CA -0.217 62.942 63.100 0.098 0.000 0.785 161 P CB 1.042 32.769 31.700 0.045 0.000 0.923 162 D N 0.499 120.953 120.400 0.090 0.000 2.583 162 D HA 0.155 4.795 4.640 -0.000 0.000 0.232 162 D C 1.495 177.836 176.300 0.067 0.000 1.128 162 D CA 2.064 56.112 54.000 0.081 0.000 0.859 162 D CB -0.425 40.411 40.800 0.059 0.000 1.169 162 D HN 0.714 nan 8.370 nan 0.000 0.481 163 G N 2.985 111.826 108.800 0.070 0.000 2.234 163 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.235 163 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.235 163 G C 0.518 175.445 174.900 0.045 0.000 0.997 163 G CA 0.191 45.318 45.100 0.046 0.000 0.623 163 G HN 0.673 nan 8.290 nan 0.000 0.514 164 M N 1.532 121.178 119.600 0.077 0.000 2.238 164 M HA 0.623 5.103 4.480 -0.000 0.000 0.347 164 M C 0.105 176.458 176.300 0.089 0.000 1.173 164 M CA -0.135 55.214 55.300 0.081 0.000 1.147 164 M CB 0.436 33.118 32.600 0.138 0.000 1.547 164 M HN 0.169 nan 8.290 nan 0.000 0.455 165 L N 6.347 127.602 121.223 0.052 0.000 2.307 165 L HA 0.546 4.886 4.340 -0.000 0.000 0.282 165 L C -0.452 176.580 176.870 0.270 0.000 1.051 165 L CA -0.720 54.171 54.840 0.085 0.000 0.804 165 L CB 1.369 43.325 42.059 -0.173 0.000 1.197 165 L HN 0.679 nan 8.230 nan 0.000 0.431 166 I N 0.943 121.676 120.570 0.271 0.000 2.509 166 I HA 0.471 4.641 4.170 -0.000 0.000 0.293 166 I C -0.998 175.090 176.117 -0.049 0.000 1.020 166 I CA -0.998 60.364 61.300 0.104 0.000 1.088 166 I CB 2.046 39.831 38.000 -0.358 0.000 1.267 166 I HN 0.324 nan 8.210 nan 0.000 0.430 167 L N 7.151 128.123 121.223 -0.418 0.000 2.265 167 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 167 L C -0.589 175.806 176.870 -0.793 0.000 1.058 167 L CA -0.089 54.129 54.840 -1.037 0.000 0.809 167 L CB 1.307 42.503 42.059 -1.438 0.000 1.179 167 L HN 0.531 nan 8.230 nan 0.000 0.429 168 V N 4.407 123.739 119.914 -0.970 0.000 2.398 168 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 168 V C -0.567 175.013 176.094 -0.857 0.000 1.026 168 V CA -0.665 61.093 62.300 -0.904 0.000 0.868 168 V CB 1.486 32.605 31.823 -1.173 0.000 0.982 168 V HN 0.663 nan 8.190 nan 0.000 0.443 169 D N 6.205 126.287 120.400 -0.530 0.000 2.461 169 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 169 D C -1.946 174.225 176.300 -0.216 0.000 1.094 169 D CA -2.072 51.703 54.000 -0.376 0.000 0.868 169 D CB 2.502 43.101 40.800 -0.335 0.000 1.062 169 D HN 0.177 nan 8.370 nan 0.000 0.530 170 P HA -0.066 nan 4.420 nan 0.000 0.223 170 P C 0.419 177.692 177.300 -0.045 0.000 1.144 170 P CA 0.922 63.998 63.100 -0.040 0.000 0.783 170 P CB 0.376 32.104 31.700 0.047 0.000 0.771 171 E N -1.289 118.873 120.200 -0.063 0.000 2.479 171 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 171 E C 0.428 176.992 176.600 -0.059 0.000 1.049 171 E CA 0.061 56.430 56.400 -0.051 0.000 0.870 171 E CB 0.061 29.735 29.700 -0.043 0.000 0.944 171 E HN 0.463 nan 8.360 nan 0.000 0.492 172 Q N 0.512 120.266 119.800 -0.077 0.000 2.282 172 Q HA 0.510 4.850 4.340 -0.000 0.000 0.260 172 Q C -0.711 175.257 176.000 -0.053 0.000 0.964 172 Q CA -0.686 55.076 55.803 -0.069 0.000 0.880 172 Q CB 2.039 30.722 28.738 -0.092 0.000 1.286 172 Q HN 0.066 nan 8.270 nan 0.000 0.445 173 A N 2.232 125.029 122.820 -0.039 0.000 2.477 173 A HA 0.360 4.680 4.320 -0.000 0.000 0.246 173 A C -0.207 177.361 177.584 -0.028 0.000 1.078 173 A CA -0.247 51.772 52.037 -0.030 0.000 0.770 173 A CB 0.364 19.350 19.000 -0.023 0.000 1.011 173 A HN 0.493 nan 8.150 nan 0.000 0.494 174 V N 3.179 123.078 119.914 -0.025 0.000 2.547 174 V HA 0.579 4.699 4.120 -0.000 0.000 0.299 174 V C 0.094 176.175 176.094 -0.021 0.000 1.040 174 V CA -0.324 61.963 62.300 -0.022 0.000 0.913 174 V CB 1.401 33.213 31.823 -0.019 0.000 0.992 174 V HN 1.112 nan 8.190 nan 0.000 0.449 175 E N 4.194 124.380 120.200 -0.023 0.000 2.429 175 E HA 0.578 4.928 4.350 -0.000 0.000 0.276 175 E C -3.132 173.447 176.600 -0.035 0.000 0.953 175 E CA -2.606 53.779 56.400 -0.024 0.000 0.787 175 E CB 2.033 31.722 29.700 -0.018 0.000 1.307 175 E HN 0.309 nan 8.360 nan 0.000 0.458 176 P HA 0.032 nan 4.420 nan 0.000 0.260 176 P C 0.512 177.777 177.300 -0.058 0.000 1.172 176 P CA 2.002 65.076 63.100 -0.044 0.000 0.760 176 P CB 0.494 32.180 31.700 -0.023 0.000 0.773 177 G N 2.164 110.902 108.800 -0.103 0.000 2.307 177 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.210 177 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.210 177 G C -0.071 174.733 174.900 -0.160 0.000 1.005 177 G CA -0.407 44.624 45.100 -0.114 0.000 0.634 177 G HN 0.495 nan 8.290 nan 0.000 0.496 178 D N 0.285 120.610 120.400 -0.126 0.000 2.348 178 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 178 D C -0.093 176.091 176.300 -0.193 0.000 1.110 178 D CA 0.003 53.960 54.000 -0.071 0.000 0.967 178 D CB 0.784 41.581 40.800 -0.004 0.000 1.139 178 D HN 0.080 nan 8.370 nan 0.000 0.466 179 F N 0.222 120.202 119.950 0.051 0.000 2.397 179 F HA 0.410 4.937 4.527 0.000 0.000 0.331 179 F C 0.794 176.626 175.800 0.054 0.000 1.090 179 F CA -0.368 57.667 58.000 0.058 0.000 1.065 179 F CB 1.080 40.145 39.000 0.109 0.000 1.184 179 F HN 0.403 nan 8.300 nan 0.000 0.499 180 C N 1.859 121.307 119.300 0.247 0.000 3.314 180 C HA 0.733 5.193 4.460 -0.000 0.000 0.344 180 C C -1.548 173.555 174.990 0.187 0.000 1.461 180 C CA -1.117 57.983 59.018 0.137 0.000 1.249 180 C CB 1.220 28.993 27.740 0.054 0.000 1.632 180 C HN 0.576 nan 8.230 nan 0.000 0.452 181 I N 2.132 122.746 120.570 0.073 0.000 2.406 181 I HA 0.664 4.834 4.170 -0.000 0.000 0.290 181 I C 0.460 176.630 176.117 0.089 0.000 0.999 181 I CA -0.170 61.179 61.300 0.081 0.000 1.124 181 I CB 1.037 38.991 38.000 -0.077 0.000 1.289 181 I HN 1.151 nan 8.210 nan 0.000 0.441 182 A N 7.043 129.949 122.820 0.145 0.000 2.365 182 A HA 0.717 5.037 4.320 -0.000 0.000 0.318 182 A C -0.239 177.449 177.584 0.175 0.000 1.091 182 A CA -0.785 51.324 52.037 0.120 0.000 0.763 182 A CB 1.573 20.625 19.000 0.086 0.000 1.248 182 A HN 0.727 nan 8.150 nan 0.000 0.442 183 R N 2.235 122.821 120.500 0.145 0.000 2.297 183 R HA 0.622 4.962 4.340 -0.000 0.000 0.308 183 R C -1.622 174.743 176.300 0.109 0.000 1.029 183 R CA -0.348 55.853 56.100 0.168 0.000 0.929 183 R CB 0.422 30.809 30.300 0.144 0.000 1.046 183 R HN 0.687 nan 8.270 nan 0.000 0.461 184 L N 4.956 126.241 121.223 0.104 0.000 2.342 184 L HA 0.397 4.737 4.340 -0.000 0.000 0.276 184 L C 0.873 177.774 176.870 0.052 0.000 0.997 184 L CA -0.104 54.773 54.840 0.062 0.000 0.838 184 L CB 1.995 44.085 42.059 0.052 0.000 1.224 184 L HN 1.105 nan 8.230 nan 0.000 0.416 185 G N 1.824 110.648 108.800 0.040 0.000 2.258 185 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.233 185 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.233 185 G C 0.832 175.754 174.900 0.037 0.000 1.006 185 G CA -0.023 45.097 45.100 0.033 0.000 0.620 185 G HN 1.327 nan 8.290 nan 0.000 0.511 186 G N -0.522 108.310 108.800 0.053 0.000 2.255 186 G HA2 0.009 3.969 3.960 -0.000 0.000 0.196 186 G HA3 0.009 3.969 3.960 -0.000 0.000 0.196 186 G C 0.437 175.380 174.900 0.071 0.000 0.998 186 G CA 1.413 46.544 45.100 0.052 0.000 0.656 186 G HN 1.497 nan 8.290 nan 0.000 0.490 187 D N -0.259 120.194 120.400 0.088 0.000 2.186 187 D HA 0.176 4.816 4.640 -0.000 0.000 0.316 187 D C 0.620 177.016 176.300 0.160 0.000 1.071 187 D CA 0.483 54.552 54.000 0.115 0.000 0.869 187 D CB 0.507 41.352 40.800 0.075 0.000 1.623 187 D HN 0.466 nan 8.370 nan 0.000 0.531 188 E N 0.025 120.291 120.200 0.109 0.000 2.277 188 E HA 0.461 4.811 4.350 -0.000 0.000 0.274 188 E C -0.659 176.024 176.600 0.137 0.000 1.022 188 E CA -0.759 55.675 56.400 0.057 0.000 0.853 188 E CB 1.524 31.216 29.700 -0.014 0.000 1.086 188 E HN 0.225 nan 8.360 nan 0.000 0.397 189 F N -1.027 118.926 119.950 0.005 0.000 2.640 189 F HA 0.795 5.321 4.527 -0.000 0.000 0.324 189 F C -0.581 175.206 175.800 -0.022 0.000 1.077 189 F CA -0.832 57.171 58.000 0.006 0.000 0.965 189 F CB 1.835 40.849 39.000 0.023 0.000 1.351 189 F HN 0.296 nan 8.300 nan 0.000 0.487 190 T N 1.281 116.042 114.554 0.345 0.000 2.894 190 T HA 0.475 4.825 4.350 -0.000 0.000 0.309 190 T C -2.087 172.819 174.700 0.344 0.000 1.208 190 T CA -0.631 61.594 62.100 0.208 0.000 1.016 190 T CB 1.064 69.982 68.868 0.082 0.000 1.192 190 T HN 0.750 nan 8.240 nan 0.000 0.491 191 F N 3.484 123.479 119.950 0.074 0.000 2.388 191 F HA 0.735 5.262 4.527 -0.000 0.000 0.358 191 F C -0.324 175.473 175.800 -0.006 0.000 1.122 191 F CA -0.395 57.612 58.000 0.012 0.000 1.056 191 F CB 0.383 39.355 39.000 -0.047 0.000 1.155 191 F HN 0.821 nan 8.300 nan 0.000 0.461 192 A N 5.874 128.627 122.820 -0.112 0.000 2.581 192 A HA 0.448 4.768 4.320 -0.000 0.000 0.290 192 A C -1.722 175.790 177.584 -0.118 0.000 1.119 192 A CA -1.097 50.803 52.037 -0.228 0.000 0.670 192 A CB 1.627 20.580 19.000 -0.079 0.000 1.280 192 A HN 0.732 nan 8.150 nan 0.000 0.425 193 K N 0.486 120.777 120.400 -0.182 0.000 2.201 193 K HA 0.527 4.847 4.320 -0.000 0.000 0.278 193 K C -1.173 175.282 176.600 -0.240 0.000 1.027 193 K CA -0.492 55.524 56.287 -0.451 0.000 0.909 193 K CB 0.782 32.868 32.500 -0.690 0.000 1.062 193 K HN 0.588 nan 8.250 nan 0.000 0.465 194 L N 7.156 128.246 121.223 -0.221 0.000 2.290 194 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 194 L C -0.506 176.300 176.870 -0.108 0.000 1.078 194 L CA 0.071 54.848 54.840 -0.104 0.000 0.815 194 L CB 0.525 42.541 42.059 -0.072 0.000 1.162 194 L HN 0.670 nan 8.230 nan 0.000 0.435 195 I N 1.481 122.030 120.570 -0.035 0.000 3.343 195 I HA 0.631 4.801 4.170 -0.000 0.000 0.315 195 I C -0.918 175.223 176.117 0.040 0.000 1.153 195 I CA -1.194 60.094 61.300 -0.021 0.000 0.952 195 I CB 2.140 40.122 38.000 -0.030 0.000 1.287 195 I HN 0.440 nan 8.210 nan 0.000 0.472 196 R N 1.622 122.141 120.500 0.031 0.000 2.388 196 R HA 0.319 4.659 4.340 -0.000 0.000 0.314 196 R C -1.569 174.761 176.300 0.051 0.000 0.959 196 R CA -0.625 55.510 56.100 0.058 0.000 0.851 196 R CB 1.092 31.409 30.300 0.029 0.000 1.168 196 R HN 0.588 nan 8.270 nan 0.000 0.472 197 D N 1.236 121.691 120.400 0.092 0.000 2.443 197 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 197 D C -0.336 175.985 176.300 0.035 0.000 1.097 197 D CA 0.050 54.054 54.000 0.008 0.000 0.865 197 D CB 0.743 41.462 40.800 -0.136 0.000 1.034 197 D HN 0.484 nan 8.370 nan 0.000 0.511 198 S N 2.622 118.330 115.700 0.013 0.000 3.614 198 S HA -0.143 4.327 4.470 -0.000 0.000 0.360 198 S C 1.298 175.923 174.600 0.041 0.000 1.023 198 S CA 0.930 59.141 58.200 0.019 0.000 1.114 198 S CB -1.531 61.675 63.200 0.010 0.000 0.907 198 S HN 1.052 nan 8.310 nan 0.000 0.470 199 G N -0.746 108.081 108.800 0.044 0.000 2.205 199 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 199 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 199 G C -0.169 174.772 174.900 0.069 0.000 0.980 199 G CA 0.509 45.636 45.100 0.045 0.000 0.632 199 G HN 0.628 nan 8.290 nan 0.000 0.533 200 Q N 0.181 120.058 119.800 0.129 0.000 2.235 200 Q HA 0.566 4.906 4.340 -0.000 0.000 0.250 200 Q C 0.198 176.333 176.000 0.224 0.000 0.909 200 Q CA -0.503 55.416 55.803 0.193 0.000 0.910 200 Q CB 2.154 31.137 28.738 0.409 0.000 1.223 200 Q HN 0.251 nan 8.270 nan 0.000 0.432 201 V N 4.122 124.061 119.914 0.042 0.000 2.385 201 V HA 0.359 4.479 4.120 -0.000 0.000 0.269 201 V C -0.445 175.566 176.094 -0.139 0.000 1.043 201 V CA -0.035 62.266 62.300 0.001 0.000 0.906 201 V CB -0.372 31.414 31.823 -0.062 0.000 0.995 201 V HN 0.514 nan 8.190 nan 0.000 0.467 202 F N 3.908 123.843 119.950 -0.024 0.000 2.603 202 F HA 0.641 5.168 4.527 -0.000 0.000 0.317 202 F C -0.136 175.644 175.800 -0.033 0.000 1.066 202 F CA -0.891 57.096 58.000 -0.021 0.000 0.941 202 F CB 1.958 40.947 39.000 -0.018 0.000 1.291 202 F HN 0.188 nan 8.300 nan 0.000 0.472 203 L N 2.127 123.458 121.223 0.179 0.000 2.264 203 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 203 L C -0.550 176.378 176.870 0.096 0.000 1.044 203 L CA -0.399 54.491 54.840 0.083 0.000 0.807 203 L CB 1.368 43.462 42.059 0.059 0.000 1.192 203 L HN 0.547 nan 8.230 nan 0.000 0.425 204 Q N 5.648 125.464 119.800 0.026 0.000 2.341 204 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 204 Q C -2.565 173.429 176.000 -0.011 0.000 1.013 204 Q CA -1.801 54.010 55.803 0.014 0.000 0.798 204 Q CB 2.277 31.010 28.738 -0.009 0.000 1.253 204 Q HN 0.276 nan 8.270 nan 0.000 0.457 205 P HA 0.046 nan 4.420 nan 0.000 0.275 205 P C 0.166 177.485 177.300 0.033 0.000 1.228 205 P CA -0.055 63.039 63.100 -0.010 0.000 0.786 205 P CB 0.804 32.535 31.700 0.052 0.000 0.927 206 L N 0.487 121.733 121.223 0.038 0.000 2.291 206 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 206 L C 1.090 178.015 176.870 0.090 0.000 1.120 206 L CA 0.874 55.771 54.840 0.094 0.000 0.799 206 L CB -0.434 41.715 42.059 0.150 0.000 0.925 206 L HN 0.453 nan 8.230 nan 0.000 0.446 207 N N 0.716 119.479 118.700 0.104 0.000 2.437 207 N HA 0.116 4.856 4.740 -0.000 0.000 0.243 207 N C -1.894 173.723 175.510 0.178 0.000 1.041 207 N CA -2.022 51.121 53.050 0.156 0.000 0.940 207 N CB 1.524 40.149 38.487 0.230 0.000 1.133 207 N HN -0.182 nan 8.380 nan 0.000 0.506 208 P HA -0.137 nan 4.420 nan 0.000 0.219 208 P C 0.790 178.114 177.300 0.039 0.000 1.144 208 P CA 1.018 64.154 63.100 0.061 0.000 0.806 208 P CB 0.438 32.157 31.700 0.031 0.000 0.771 209 Q N -2.149 117.677 119.800 0.044 0.000 2.364 209 Q HA -0.063 4.277 4.340 -0.000 0.000 0.207 209 Q C 0.039 175.841 176.000 -0.329 0.000 0.970 209 Q CA 1.003 56.731 55.803 -0.126 0.000 0.888 209 Q CB -0.612 28.032 28.738 -0.155 0.000 0.951 209 Q HN 0.378 nan 8.270 nan 0.000 0.469 210 Y N 0.456 120.763 120.300 0.011 0.000 2.387 210 Y HA 0.369 4.919 4.550 -0.000 0.000 0.336 210 Y C -1.852 174.054 175.900 0.010 0.000 1.067 210 Y CA -3.149 54.959 58.100 0.013 0.000 1.114 210 Y CB 0.849 39.318 38.460 0.014 0.000 1.208 210 Y HN -0.023 nan 8.280 nan 0.000 0.458 211 P HA 0.147 nan 4.420 nan 0.000 0.274 211 P C -0.795 176.566 177.300 0.101 0.000 1.231 211 P CA -0.161 62.985 63.100 0.077 0.000 0.790 211 P CB 1.001 32.738 31.700 0.062 0.000 0.951 212 M N 2.147 121.793 119.600 0.076 0.000 2.235 212 M HA 0.330 4.810 4.480 -0.000 0.000 0.351 212 M C 0.255 176.711 176.300 0.259 0.000 1.178 212 M CA -0.018 55.356 55.300 0.124 0.000 1.143 212 M CB 0.365 32.958 32.600 -0.012 0.000 1.530 212 M HN 0.210 nan 8.290 nan 0.000 0.461 213 I N 3.959 124.712 120.570 0.305 0.000 2.465 213 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 213 I C -2.314 173.868 176.117 0.107 0.000 1.014 213 I CA -2.334 59.102 61.300 0.227 0.000 1.093 213 I CB 1.931 39.996 38.000 0.108 0.000 1.267 213 I HN 0.344 nan 8.210 nan 0.000 0.431 214 P HA 0.026 nan 4.420 nan 0.000 0.271 214 P C -0.769 176.325 177.300 -0.343 0.000 1.216 214 P CA -0.374 62.287 63.100 -0.732 0.000 0.776 214 P CB 0.609 31.952 31.700 -0.595 0.000 0.881 215 c N 4.941 123.340 118.600 -0.335 0.000 2.248 215 c HA 0.380 4.950 4.570 -0.000 0.000 0.320 215 c C 0.620 174.621 174.090 -0.148 0.000 1.065 215 c CA -0.104 56.127 56.329 -0.164 0.000 1.558 215 c CB -2.147 40.303 42.510 -0.100 0.000 1.787 215 c HN 0.553 nan 8.230 nan 0.000 0.426 216 N N 1.608 120.233 118.700 -0.125 0.000 2.457 216 N HA 0.169 4.909 4.740 -0.000 0.000 0.117 216 N C 1.299 176.775 175.510 -0.056 0.000 1.604 216 N CA -0.058 52.936 53.050 -0.094 0.000 1.162 216 N CB 0.179 38.603 38.487 -0.105 0.000 1.047 216 N HN 0.683 nan 8.380 nan 0.000 0.345 217 E N 0.610 120.782 120.200 -0.046 0.000 1.993 217 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 217 E C 1.109 177.698 176.600 -0.018 0.000 0.999 217 E CA 1.179 57.562 56.400 -0.027 0.000 0.850 217 E CB -0.283 29.404 29.700 -0.022 0.000 0.796 217 E HN 0.265 nan 8.360 nan 0.000 0.482 218 S N -0.096 115.596 115.700 -0.014 0.000 2.981 218 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 218 S C 0.002 174.604 174.600 0.003 0.000 0.983 218 S CA -0.186 58.013 58.200 -0.001 0.000 1.051 218 S CB -0.651 62.551 63.200 0.003 0.000 0.814 218 S HN 0.238 nan 8.310 nan 0.000 0.518 219 c N 2.375 120.971 118.600 -0.007 0.000 2.482 219 c HA 0.772 5.342 4.570 -0.000 0.000 0.317 219 c C -0.383 173.707 174.090 0.001 0.000 1.197 219 c CA -0.569 55.759 56.329 -0.001 0.000 1.432 219 c CB 0.615 43.109 42.510 -0.025 0.000 2.062 219 c HN 0.424 nan 8.230 nan 0.000 0.471 220 S N 4.517 120.228 115.700 0.019 0.000 2.536 220 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 220 S C -1.199 173.419 174.600 0.029 0.000 1.134 220 S CA -0.638 57.572 58.200 0.016 0.000 0.897 220 S CB 1.055 64.265 63.200 0.017 0.000 1.094 220 S HN 0.812 nan 8.310 nan 0.000 0.473 221 V N 3.633 123.558 119.914 0.018 0.000 2.521 221 V HA 0.124 4.244 4.120 -0.000 0.000 0.286 221 V C 1.204 177.312 176.094 0.024 0.000 1.034 221 V CA -0.131 62.181 62.300 0.021 0.000 1.045 221 V CB 0.980 32.806 31.823 0.004 0.000 0.974 221 V HN 0.894 nan 8.190 nan 0.000 0.480 222 V N 3.996 123.931 119.914 0.036 0.000 2.599 222 V HA 0.371 4.491 4.120 -0.000 0.000 0.245 222 V C 1.064 177.168 176.094 0.016 0.000 1.046 222 V CA 1.608 63.934 62.300 0.043 0.000 1.065 222 V CB -0.129 31.738 31.823 0.072 0.000 0.703 222 V HN 1.058 nan 8.190 nan 0.000 0.464 223 G N -0.696 108.090 108.800 -0.024 0.000 2.368 223 G HA2 0.380 4.340 3.960 -0.000 0.000 0.293 223 G HA3 0.380 4.340 3.960 -0.000 0.000 0.293 223 G C -1.570 173.270 174.900 -0.100 0.000 1.467 223 G CA -0.699 44.353 45.100 -0.080 0.000 0.804 223 G HN 0.039 nan 8.290 nan 0.000 0.535 224 K N 0.229 120.555 120.400 -0.125 0.000 2.172 224 K HA 0.622 4.942 4.320 -0.000 0.000 0.276 224 K C -0.291 176.213 176.600 -0.160 0.000 1.013 224 K CA -0.572 55.657 56.287 -0.097 0.000 0.913 224 K CB 1.537 33.989 32.500 -0.079 0.000 1.055 224 K HN 0.248 nan 8.250 nan 0.000 0.461 225 V N 6.867 126.731 119.914 -0.084 0.000 2.432 225 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 225 V C 0.891 176.940 176.094 -0.076 0.000 1.046 225 V CA -0.130 62.088 62.300 -0.137 0.000 0.945 225 V CB 0.743 32.536 31.823 -0.049 0.000 0.992 225 V HN 0.809 nan 8.190 nan 0.000 0.471 226 I N 1.771 122.236 120.570 -0.174 0.000 4.240 226 I HA 0.822 4.992 4.170 -0.000 0.000 0.331 226 I C 0.431 176.485 176.117 -0.105 0.000 1.381 226 I CA -0.025 61.198 61.300 -0.128 0.000 1.136 226 I CB 0.537 38.417 38.000 -0.200 0.000 1.137 226 I HN 0.542 nan 8.210 nan 0.000 0.411 227 A N 0.934 123.689 122.820 -0.108 0.000 2.566 227 A HA 0.808 5.128 4.320 -0.000 0.000 0.290 227 A C -0.867 176.796 177.584 0.131 0.000 1.071 227 A CA 0.102 52.136 52.037 -0.005 0.000 0.658 227 A CB 1.034 20.000 19.000 -0.057 0.000 1.285 227 A HN 0.395 nan 8.150 nan 0.000 0.427 228 S N -0.228 115.631 115.700 0.265 0.000 2.570 228 S HA 0.867 5.337 4.470 -0.000 0.000 0.270 228 S C -1.251 173.507 174.600 0.264 0.000 1.149 228 S CA -0.663 57.737 58.200 0.333 0.000 0.837 228 S CB 2.020 65.350 63.200 0.217 0.000 1.124 228 S HN 0.878 nan 8.310 nan 0.000 0.465 229 Q N 0.000 119.878 119.800 0.131 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 229 Q CB 0.000 28.560 28.738 -0.297 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481