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 1rqc_1_H DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH SEE 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.588 176.600 -0.020 0.000 0.988 66 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 66 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 67 I N 3.220 123.777 120.570 -0.021 0.000 2.648 67 I HA 0.151 4.321 4.170 -0.000 0.000 0.284 67 I C 0.213 176.313 176.117 -0.028 0.000 1.153 67 I CA 0.017 61.297 61.300 -0.033 0.000 1.426 67 I CB 0.704 38.685 38.000 -0.031 0.000 1.381 67 I HN 0.364 nan 8.210 nan 0.000 0.571 68 V N 6.326 126.216 119.914 -0.041 0.000 2.630 68 V HA 0.586 4.706 4.120 -0.000 0.000 0.305 68 V C -0.540 175.520 176.094 -0.057 0.000 1.046 68 V CA -0.642 61.637 62.300 -0.035 0.000 0.934 68 V CB 1.607 33.410 31.823 -0.033 0.000 1.003 68 V HN 0.712 nan 8.190 nan 0.000 0.451 69 K N 3.768 124.130 120.400 -0.063 0.000 2.208 69 K HA 0.406 4.726 4.320 -0.000 0.000 0.247 69 K C -1.143 175.326 176.600 -0.218 0.000 0.953 69 K CA -0.761 55.458 56.287 -0.113 0.000 0.837 69 K CB 2.015 34.484 32.500 -0.053 0.000 1.131 69 K HN 0.829 nan 8.250 nan 0.000 0.431 70 Y N 3.747 123.744 120.300 -0.506 0.000 2.712 70 Y HA 0.014 4.564 4.550 -0.000 0.000 0.333 70 Y C -1.931 173.710 175.900 -0.431 0.000 1.225 70 Y CA -1.005 56.747 58.100 -0.580 0.000 1.499 70 Y CB 0.659 38.460 38.460 -1.099 0.000 1.288 70 Y HN 0.379 nan 8.280 nan 0.000 0.575 71 P HA 0.080 nan 4.420 nan 0.000 0.239 71 P C -0.967 175.794 177.300 -0.899 0.000 1.880 71 P CA -0.299 62.089 63.100 -1.186 0.000 1.088 71 P CB 0.083 31.017 31.700 -1.276 0.000 1.721 72 D N 2.687 122.593 120.400 -0.824 0.000 2.531 72 D HA -0.041 4.599 4.640 -0.000 0.000 0.239 72 D C -1.029 175.110 176.300 -0.268 0.000 1.144 72 D CA -0.855 52.818 54.000 -0.545 0.000 0.869 72 D CB 1.208 41.867 40.800 -0.236 0.000 1.160 72 D HN 0.124 nan 8.370 nan 0.000 0.484 73 P HA -0.080 nan 4.420 nan 0.000 0.230 73 P C 1.793 179.069 177.300 -0.039 0.000 1.158 73 P CA 0.258 63.309 63.100 -0.082 0.000 0.769 73 P CB 0.243 31.920 31.700 -0.037 0.000 0.807 74 I N -0.475 120.076 120.570 -0.031 0.000 2.264 74 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 74 I C 1.683 177.797 176.117 -0.006 0.000 1.111 74 I CA 1.204 62.495 61.300 -0.016 0.000 1.382 74 I CB -0.320 37.672 38.000 -0.013 0.000 1.060 74 I HN -0.184 nan 8.210 nan 0.000 0.418 75 L N 0.612 121.833 121.223 -0.002 0.000 2.633 75 L HA -0.060 4.280 4.340 -0.000 0.000 0.235 75 L C 1.812 178.714 176.870 0.052 0.000 1.163 75 L CA 1.323 56.196 54.840 0.056 0.000 0.859 75 L CB -1.113 40.997 42.059 0.086 0.000 0.973 75 L HN 0.253 nan 8.230 nan 0.000 0.451 76 R N -1.464 119.044 120.500 0.015 0.000 2.476 76 R HA 0.250 4.590 4.340 -0.000 0.000 0.276 76 R C 0.568 176.862 176.300 -0.009 0.000 0.941 76 R CA -0.072 56.032 56.100 0.006 0.000 1.088 76 R CB 0.425 30.728 30.300 0.004 0.000 1.216 76 R HN 0.243 nan 8.270 nan 0.000 0.533 77 R N 0.847 121.341 120.500 -0.009 0.000 2.577 77 R HA 0.277 4.617 4.340 -0.000 0.000 0.269 77 R C 0.217 176.503 176.300 -0.024 0.000 1.084 77 R CA -0.477 55.614 56.100 -0.015 0.000 1.163 77 R CB 1.056 31.349 30.300 -0.012 0.000 1.100 77 R HN -0.183 nan 8.270 nan 0.000 0.547 78 R N 1.050 121.534 120.500 -0.027 0.000 2.210 78 R HA 0.106 4.446 4.340 -0.000 0.000 0.338 78 R C -0.488 175.794 176.300 -0.031 0.000 1.062 78 R CA 0.024 56.101 56.100 -0.038 0.000 0.902 78 R CB 0.889 31.169 30.300 -0.034 0.000 1.050 78 R HN 0.507 nan 8.270 nan 0.000 0.461 79 S N 2.548 118.226 115.700 -0.038 0.000 2.566 79 S HA -0.011 4.459 4.470 -0.000 0.000 0.280 79 S C -0.209 174.380 174.600 -0.018 0.000 1.343 79 S CA 0.120 58.304 58.200 -0.027 0.000 1.036 79 S CB 0.597 63.780 63.200 -0.029 0.000 0.866 79 S HN 0.549 nan 8.310 nan 0.000 0.526 80 E N 1.106 121.297 120.200 -0.015 0.000 2.195 80 E HA 0.229 4.579 4.350 -0.000 0.000 0.271 80 E C -0.848 175.745 176.600 -0.012 0.000 0.923 80 E CA -0.714 55.679 56.400 -0.012 0.000 0.790 80 E CB 1.090 30.779 29.700 -0.018 0.000 1.155 80 E HN 0.510 nan 8.360 nan 0.000 0.402 81 E N 0.808 121.006 120.200 -0.003 0.000 2.502 81 E HA -0.020 4.330 4.350 -0.000 0.000 0.261 81 E C -0.826 175.737 176.600 -0.062 0.000 0.974 81 E CA 0.177 56.573 56.400 -0.007 0.000 0.936 81 E CB 0.586 30.284 29.700 -0.002 0.000 0.926 81 E HN 0.111 nan 8.360 nan 0.000 0.459 82 V N 3.732 123.582 119.914 -0.107 0.000 2.572 82 V HA 0.030 4.150 4.120 -0.000 0.000 0.291 82 V C 1.327 177.236 176.094 -0.309 0.000 1.039 82 V CA 1.004 63.150 62.300 -0.256 0.000 1.055 82 V CB 1.084 32.668 31.823 -0.398 0.000 0.969 82 V HN 1.025 nan 8.190 nan 0.000 0.482 83 T N 0.698 115.090 114.554 -0.270 0.000 3.026 83 T HA 0.150 4.500 4.350 -0.000 0.000 0.245 83 T C 0.590 175.208 174.700 -0.138 0.000 1.004 83 T CA -0.247 61.767 62.100 -0.143 0.000 1.069 83 T CB 0.174 69.005 68.868 -0.063 0.000 1.005 83 T HN 0.510 nan 8.240 nan 0.000 0.472 84 N N 1.754 120.327 118.700 -0.212 0.000 2.426 84 N HA 0.339 5.079 4.740 -0.000 0.000 0.257 84 N C -1.545 173.822 175.510 -0.237 0.000 1.002 84 N CA -0.368 52.613 53.050 -0.115 0.000 0.942 84 N CB 0.892 39.339 38.487 -0.066 0.000 1.112 84 N HN 0.247 nan 8.380 nan 0.000 0.499 85 F N 1.472 121.394 119.950 -0.047 0.000 2.611 85 F HA 0.163 4.690 4.527 -0.000 0.000 0.321 85 F C 0.827 176.612 175.800 -0.024 0.000 1.208 85 F CA -0.909 57.069 58.000 -0.038 0.000 1.249 85 F CB -0.248 38.711 39.000 -0.068 0.000 1.514 85 F HN 0.402 nan 8.300 nan 0.000 0.561 86 D N -1.880 118.569 120.400 0.082 0.000 2.538 86 D HA 0.172 4.812 4.640 -0.000 0.000 0.262 86 D C 0.780 177.113 176.300 0.054 0.000 1.186 86 D CA -0.420 53.618 54.000 0.064 0.000 1.090 86 D CB 0.436 41.256 40.800 0.033 0.000 1.187 86 D HN 0.006 nan 8.370 nan 0.000 0.614 87 D N -1.064 119.359 120.400 0.039 0.000 2.216 87 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 87 D C 1.580 177.896 176.300 0.026 0.000 0.960 87 D CA 0.769 54.791 54.000 0.037 0.000 0.861 87 D CB -0.723 40.096 40.800 0.032 0.000 0.985 87 D HN 0.557 nan 8.370 nan 0.000 0.493 88 N N 1.831 120.540 118.700 0.015 0.000 2.060 88 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 88 N C 2.072 177.584 175.510 0.003 0.000 1.028 88 N CA 1.077 54.130 53.050 0.006 0.000 0.861 88 N CB -0.576 37.908 38.487 -0.004 0.000 1.029 88 N HN 0.121 nan 8.380 nan 0.000 0.428 89 L N 0.112 121.331 121.223 -0.007 0.000 2.043 89 L HA -0.200 4.139 4.340 -0.000 0.000 0.212 89 L C 2.308 179.191 176.870 0.022 0.000 1.075 89 L CA 1.568 56.400 54.840 -0.014 0.000 0.752 89 L CB -0.389 41.643 42.059 -0.046 0.000 0.891 89 L HN 0.355 nan 8.230 nan 0.000 0.432 90 K N -0.410 120.015 120.400 0.042 0.000 2.009 90 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 90 K C 2.199 178.835 176.600 0.061 0.000 1.049 90 K CA 1.760 58.084 56.287 0.061 0.000 0.929 90 K CB -0.193 32.343 32.500 0.059 0.000 0.714 90 K HN 0.306 nan 8.250 nan 0.000 0.440 91 R N 0.439 120.966 120.500 0.045 0.000 2.152 91 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 91 R C 2.200 178.525 176.300 0.042 0.000 1.117 91 R CA 0.794 56.921 56.100 0.044 0.000 0.981 91 R CB -0.057 30.261 30.300 0.031 0.000 0.870 91 R HN 0.030 nan 8.270 nan 0.000 0.451 92 V N -0.228 119.703 119.914 0.028 0.000 2.379 92 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 92 V C 2.152 178.258 176.094 0.020 0.000 1.044 92 V CA 1.417 63.725 62.300 0.012 0.000 1.036 92 V CB -0.059 31.759 31.823 -0.008 0.000 0.664 92 V HN 0.133 nan 8.190 nan 0.000 0.453 93 V N -0.251 119.690 119.914 0.045 0.000 2.490 93 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 93 V C 2.619 178.813 176.094 0.167 0.000 1.061 93 V CA 1.841 64.187 62.300 0.076 0.000 1.064 93 V CB -0.763 31.141 31.823 0.135 0.000 0.670 93 V HN 0.397 nan 8.190 nan 0.000 0.461 94 R N 0.583 121.178 120.500 0.159 0.000 2.066 94 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 94 R C 1.401 177.791 176.300 0.150 0.000 1.131 94 R CA 1.022 57.233 56.100 0.185 0.000 0.955 94 R CB -0.516 29.856 30.300 0.119 0.000 0.851 94 R HN 0.263 nan 8.270 nan 0.000 0.432 98 D N 1.665 122.180 120.400 0.192 0.000 2.097 98 D HA -0.022 4.618 4.640 -0.000 0.000 0.195 98 D C 1.327 177.704 176.300 0.129 0.000 0.989 98 D CA 1.342 55.465 54.000 0.204 0.000 0.827 98 D CB -0.046 40.845 40.800 0.152 0.000 0.966 98 D HN 0.127 nan 8.370 nan 0.000 0.456 102 E N 0.759 121.115 120.200 0.260 0.000 2.160 102 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 102 E C 0.958 177.632 176.600 0.123 0.000 0.991 102 E CA 1.715 58.213 56.400 0.162 0.000 0.810 102 E CB 0.058 29.828 29.700 0.117 0.000 0.742 102 E HN 0.339 nan 8.360 nan 0.000 0.466 103 S N 0.268 116.027 115.700 0.098 0.000 2.575 103 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 103 S C -0.196 174.452 174.600 0.079 0.000 0.966 103 S CA -0.062 58.176 58.200 0.063 0.000 0.911 103 S CB 0.203 63.414 63.200 0.018 0.000 0.780 103 S HN 0.214 nan 8.310 nan 0.000 0.514 104 K N 0.785 121.278 120.400 0.156 0.000 3.372 104 K HA -0.124 4.196 4.320 -0.000 0.000 0.272 104 K C 0.102 176.732 176.600 0.051 0.000 1.037 104 K CA 0.499 56.940 56.287 0.256 0.000 0.777 104 K CB -2.211 30.415 32.500 0.209 0.000 1.347 104 K HN 0.477 nan 8.250 nan 0.000 0.460 105 G N -0.013 108.669 108.800 -0.198 0.000 2.533 105 G HA2 0.632 4.592 3.960 -0.000 0.000 0.304 105 G HA3 0.632 4.592 3.960 -0.000 0.000 0.304 105 G C 0.461 174.849 174.900 -0.853 0.000 1.263 105 G CA -0.799 44.041 45.100 -0.433 0.000 0.964 105 G HN 0.170 nan 8.290 nan 0.000 0.479 106 I N -0.079 120.085 120.570 -0.678 0.000 2.703 106 I HA 0.379 4.549 4.170 -0.000 0.000 0.259 106 I C 1.127 177.129 176.117 -0.191 0.000 1.151 106 I CA 0.856 61.832 61.300 -0.539 0.000 1.470 106 I CB 0.271 38.066 38.000 -0.341 0.000 1.112 106 I HN 0.581 nan 8.210 nan 0.000 0.437 107 G N 0.045 108.732 108.800 -0.188 0.000 2.694 107 G HA2 0.615 4.575 3.960 -0.000 0.000 0.290 107 G HA3 0.615 4.575 3.960 -0.000 0.000 0.290 107 G C -2.148 172.682 174.900 -0.116 0.000 1.386 107 G CA -0.410 44.660 45.100 -0.048 0.000 0.872 107 G HN 0.027 nan 8.290 nan 0.000 0.475 108 L N 0.490 121.657 121.223 -0.092 0.000 2.545 108 L HA 0.721 5.061 4.340 -0.000 0.000 0.258 108 L C -0.078 176.709 176.870 -0.139 0.000 0.942 108 L CA -0.394 54.347 54.840 -0.164 0.000 0.855 108 L CB 2.313 44.228 42.059 -0.240 0.000 1.374 108 L HN 0.921 nan 8.230 nan 0.000 0.411 109 S N 2.426 118.023 115.700 -0.172 0.000 2.607 109 S HA 0.821 5.291 4.470 -0.000 0.000 0.303 109 S C 0.821 175.338 174.600 -0.139 0.000 1.086 109 S CA -0.106 58.017 58.200 -0.127 0.000 0.995 109 S CB 1.746 64.885 63.200 -0.102 0.000 1.084 109 S HN 0.988 nan 8.310 nan 0.000 0.507 110 A N 1.199 123.965 122.820 -0.091 0.000 1.930 110 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 110 A C -0.680 176.858 177.584 -0.077 0.000 1.175 110 A CA 1.270 53.258 52.037 -0.081 0.000 0.627 110 A CB -2.033 16.934 19.000 -0.054 0.000 0.815 110 A HN 0.718 nan 8.150 nan 0.000 0.443 111 P HA -0.151 nan 4.420 nan 0.000 0.220 111 P C 1.270 178.520 177.300 -0.083 0.000 1.148 111 P CA 1.145 64.212 63.100 -0.055 0.000 0.803 111 P CB -0.102 31.584 31.700 -0.023 0.000 0.782 112 Q N -0.588 119.124 119.800 -0.148 0.000 2.297 112 Q HA -0.023 4.317 4.340 -0.000 0.000 0.204 112 Q C 1.104 177.038 176.000 -0.109 0.000 0.962 112 Q CA 1.089 56.792 55.803 -0.166 0.000 0.879 112 Q CB -0.175 28.398 28.738 -0.275 0.000 0.947 112 Q HN 0.243 nan 8.270 nan 0.000 0.462 113 V N -1.362 118.495 119.914 -0.096 0.000 3.063 113 V HA 0.197 4.317 4.120 -0.000 0.000 0.379 113 V C 0.235 176.300 176.094 -0.049 0.000 1.310 113 V CA -0.339 61.920 62.300 -0.067 0.000 1.333 113 V CB -0.760 31.022 31.823 -0.068 0.000 1.331 113 V HN 0.425 nan 8.190 nan 0.000 0.527 114 N N 1.107 119.779 118.700 -0.046 0.000 2.725 114 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 114 N C -0.582 174.910 175.510 -0.029 0.000 1.031 114 N CA 0.659 53.690 53.050 -0.031 0.000 0.720 114 N CB -0.521 37.954 38.487 -0.019 0.000 0.930 114 N HN 0.745 nan 8.380 nan 0.000 0.543 115 I N 0.914 121.463 120.570 -0.035 0.000 2.497 115 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 115 I C 0.538 176.635 176.117 -0.033 0.000 1.060 115 I CA -0.455 60.826 61.300 -0.033 0.000 1.071 115 I CB 1.751 39.728 38.000 -0.038 0.000 1.216 115 I HN -0.025 nan 8.210 nan 0.000 0.442 116 S N 5.848 121.532 115.700 -0.027 0.000 3.227 116 S HA 0.171 4.641 4.470 -0.000 0.000 0.249 116 S C 0.180 174.764 174.600 -0.027 0.000 1.322 116 S CA -0.112 58.073 58.200 -0.025 0.000 1.253 116 S CB -0.750 62.438 63.200 -0.020 0.000 1.076 116 S HN 0.315 nan 8.310 nan 0.000 0.471 117 K N 1.416 121.798 120.400 -0.031 0.000 2.203 117 K HA 0.329 4.649 4.320 -0.000 0.000 0.251 117 K C -0.033 176.559 176.600 -0.014 0.000 0.944 117 K CA -0.762 55.507 56.287 -0.031 0.000 0.829 117 K CB 1.019 33.491 32.500 -0.046 0.000 1.125 117 K HN 0.213 nan 8.250 nan 0.000 0.430 118 R N 2.416 122.919 120.500 0.006 0.000 3.688 118 R HA 0.217 4.557 4.340 -0.000 0.000 0.194 118 R C -0.084 176.265 176.300 0.083 0.000 1.677 118 R CA 0.208 56.338 56.100 0.050 0.000 1.351 118 R CB -0.804 29.550 30.300 0.091 0.000 1.338 118 R HN 0.378 nan 8.270 nan 0.000 0.731 119 I N 1.435 122.036 120.570 0.051 0.000 2.689 119 I HA 0.490 4.660 4.170 -0.000 0.000 0.299 119 I C -0.179 175.967 176.117 0.048 0.000 1.059 119 I CA -0.869 60.468 61.300 0.061 0.000 1.055 119 I CB 2.358 40.365 38.000 0.012 0.000 1.243 119 I HN 0.176 nan 8.210 nan 0.000 0.425 120 I N 5.678 126.300 120.570 0.087 0.000 2.610 120 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 120 I C -1.188 174.991 176.117 0.104 0.000 1.163 120 I CA -0.727 60.633 61.300 0.101 0.000 1.044 120 I CB 2.395 40.488 38.000 0.156 0.000 1.251 120 I HN 0.355 nan 8.210 nan 0.000 0.424 121 V N 3.641 123.552 119.914 -0.005 0.000 3.007 121 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 121 V C -1.506 174.636 176.094 0.081 0.000 1.120 121 V CA -0.358 61.852 62.300 -0.149 0.000 0.980 121 V CB 1.948 33.260 31.823 -0.853 0.000 1.033 121 V HN 0.989 nan 8.190 nan 0.000 0.429 122 W N 1.779 123.149 121.300 0.116 0.000 2.826 122 W HA 0.824 5.484 4.660 -0.000 0.000 0.410 122 W C -1.820 174.890 176.519 0.319 0.000 1.128 122 W CA -0.685 56.745 57.345 0.143 0.000 1.176 122 W CB 1.307 30.824 29.460 0.095 0.000 1.475 122 W HN 0.773 nan 8.180 nan 0.000 0.588 123 N N 0.128 119.230 118.700 0.671 0.000 3.112 123 N HA 0.305 5.045 4.740 -0.000 0.000 0.231 123 N C 0.269 176.080 175.510 0.501 0.000 1.385 123 N CA 0.304 53.683 53.050 0.549 0.000 0.790 123 N CB 1.344 40.144 38.487 0.522 0.000 1.563 123 N HN 0.934 nan 8.380 nan 0.000 0.613 124 A N 2.585 125.685 122.820 0.466 0.000 2.032 124 A HA -0.010 4.310 4.320 -0.000 0.000 0.221 124 A C 1.005 178.761 177.584 0.288 0.000 1.165 124 A CA 1.048 53.251 52.037 0.276 0.000 0.645 124 A CB -0.089 18.988 19.000 0.128 0.000 0.807 124 A HN 0.563 nan 8.150 nan 0.000 0.453 125 L N 0.425 121.824 121.223 0.293 0.000 2.959 125 L HA 0.206 4.546 4.340 -0.000 0.000 0.236 125 L C 0.733 177.742 176.870 0.231 0.000 1.296 125 L CA -0.548 54.409 54.840 0.195 0.000 1.047 125 L CB 0.369 42.506 42.059 0.130 0.000 1.395 125 L HN 0.653 nan 8.230 nan 0.000 0.492 126 Y N -1.953 118.466 120.300 0.199 0.000 2.561 126 Y HA 0.072 4.622 4.550 -0.000 0.000 0.291 126 Y C 1.757 177.765 175.900 0.180 0.000 1.141 126 Y CA -0.000 58.280 58.100 0.300 0.000 1.303 126 Y CB -0.298 38.373 38.460 0.351 0.000 1.015 126 Y HN 0.245 nan 8.280 nan 0.000 0.547 127 E N 1.632 121.533 120.200 -0.499 0.000 2.153 127 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 127 E C 0.270 176.756 176.600 -0.190 0.000 0.988 127 E CA 1.114 57.264 56.400 -0.416 0.000 0.811 127 E CB -0.113 29.377 29.700 -0.350 0.000 0.746 127 E HN 0.534 nan 8.360 nan 0.000 0.466 128 K N 1.286 121.613 120.400 -0.121 0.000 2.847 128 K HA 0.188 4.508 4.320 -0.000 0.000 0.213 128 K C -0.921 175.607 176.600 -0.119 0.000 1.174 128 K CA -0.281 55.944 56.287 -0.103 0.000 1.095 128 K CB 0.627 33.088 32.500 -0.065 0.000 1.581 128 K HN -0.019 nan 8.250 nan 0.000 0.514 129 R N 1.738 122.087 120.500 -0.252 0.000 2.543 129 R HA -0.148 4.192 4.340 -0.000 0.000 0.280 129 R C -0.283 175.858 176.300 -0.265 0.000 0.885 129 R CA 0.663 56.446 56.100 -0.528 0.000 1.130 129 R CB -0.144 29.539 30.300 -1.028 0.000 0.871 129 R HN 0.209 nan 8.270 nan 0.000 0.424 130 K N 2.529 122.846 120.400 -0.138 0.000 2.604 130 K HA 0.006 4.326 4.320 -0.000 0.000 0.313 130 K C -0.700 175.864 176.600 -0.060 0.000 1.206 130 K CA -0.315 55.924 56.287 -0.079 0.000 1.059 130 K CB 0.848 33.323 32.500 -0.042 0.000 1.363 130 K HN 0.769 nan 8.250 nan 0.000 0.494 131 E N 2.343 122.489 120.200 -0.091 0.000 2.516 131 E HA -0.175 4.175 4.350 -0.000 0.000 0.270 131 E C -0.195 176.360 176.600 -0.074 0.000 1.130 131 E CA 0.495 56.826 56.400 -0.114 0.000 1.023 131 E CB 0.271 29.911 29.700 -0.099 0.000 1.004 131 E HN 0.590 nan 8.360 nan 0.000 0.463 132 E N -0.603 119.549 120.200 -0.079 0.000 4.086 132 E HA -0.267 4.083 4.350 -0.000 0.000 0.363 132 E C 0.477 177.063 176.600 -0.022 0.000 0.616 132 E CA 1.639 58.009 56.400 -0.050 0.000 1.293 132 E CB -1.439 28.240 29.700 -0.035 0.000 1.747 132 E HN 0.712 nan 8.360 nan 0.000 0.405 133 N N -0.129 118.567 118.700 -0.007 0.000 2.220 133 N HA 0.027 4.767 4.740 -0.000 0.000 0.195 133 N C -0.570 174.981 175.510 0.068 0.000 1.123 133 N CA 0.006 53.091 53.050 0.057 0.000 0.874 133 N CB 0.483 39.024 38.487 0.089 0.000 0.995 133 N HN 0.192 nan 8.380 nan 0.000 0.498 134 E N 1.201 121.381 120.200 -0.034 0.000 2.283 134 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 134 E C -0.469 176.076 176.600 -0.091 0.000 1.027 134 E CA -0.026 56.320 56.400 -0.089 0.000 0.843 134 E CB 1.237 30.642 29.700 -0.492 0.000 1.062 134 E HN 0.084 nan 8.360 nan 0.000 0.401 135 R N 2.887 123.337 120.500 -0.084 0.000 2.534 135 R HA 0.551 4.891 4.340 -0.000 0.000 0.301 135 R C -0.628 175.485 176.300 -0.311 0.000 0.961 135 R CA -0.761 55.115 56.100 -0.373 0.000 0.871 135 R CB 1.300 31.196 30.300 -0.674 0.000 1.170 135 R HN 0.423 nan 8.270 nan 0.000 0.446 136 I N 2.742 123.012 120.570 -0.500 0.000 2.509 136 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 136 I C -1.041 174.694 176.117 -0.636 0.000 1.020 136 I CA -0.654 60.476 61.300 -0.282 0.000 1.088 136 I CB 1.495 39.462 38.000 -0.056 0.000 1.267 136 I HN 0.417 nan 8.210 nan 0.000 0.430 137 F N 6.596 126.507 119.950 -0.065 0.000 2.612 137 F HA 0.526 5.053 4.527 -0.000 0.000 0.332 137 F C -0.373 175.547 175.800 0.200 0.000 1.167 137 F CA -0.440 57.560 58.000 -0.000 0.000 0.970 137 F CB 1.138 40.070 39.000 -0.112 0.000 1.234 137 F HN 0.119 nan 8.300 nan 0.000 0.453 138 I N 3.412 124.272 120.570 0.484 0.000 2.488 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.299 138 I C 0.256 176.695 176.117 0.536 0.000 0.984 138 I CA -0.443 61.112 61.300 0.425 0.000 1.250 138 I CB 0.774 39.011 38.000 0.395 0.000 1.389 138 I HN 0.490 nan 8.210 nan 0.000 0.488 139 N N 3.173 122.109 118.700 0.394 0.000 2.699 139 N HA -0.144 4.596 4.740 -0.000 0.000 0.256 139 N C -2.383 173.456 175.510 0.550 0.000 0.993 139 N CA 0.316 53.616 53.050 0.416 0.000 0.759 139 N CB -1.360 37.353 38.487 0.377 0.000 0.906 139 N HN 0.367 nan 8.380 nan 0.000 0.541 140 P HA 0.285 nan 4.420 nan 0.000 0.274 140 P C -0.161 177.442 177.300 0.505 0.000 1.256 140 P CA -0.116 63.326 63.100 0.571 0.000 0.795 140 P CB 1.342 33.374 31.700 0.554 0.000 1.038 141 S N -0.066 115.814 115.700 0.301 0.000 2.535 141 S HA 0.476 4.946 4.470 -0.000 0.000 0.272 141 S C -1.162 173.402 174.600 -0.060 0.000 1.149 141 S CA -0.756 57.553 58.200 0.182 0.000 0.888 141 S CB 0.455 63.809 63.200 0.256 0.000 1.110 141 S HN 0.247 nan 8.310 nan 0.000 0.463 142 I N 5.153 125.645 120.570 -0.130 0.000 2.306 142 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 142 I C 1.370 177.475 176.117 -0.021 0.000 1.036 142 I CA -0.471 60.747 61.300 -0.136 0.000 1.221 142 I CB 1.584 39.509 38.000 -0.125 0.000 1.385 142 I HN 0.679 nan 8.210 nan 0.000 0.472 143 V N 2.052 121.948 119.914 -0.030 0.000 2.725 143 V HA 0.270 4.389 4.120 -0.000 0.000 0.247 143 V C 0.778 176.869 176.094 -0.004 0.000 1.058 143 V CA 0.983 63.283 62.300 0.001 0.000 1.080 143 V CB -0.141 31.683 31.823 0.002 0.000 0.713 143 V HN 0.672 nan 8.190 nan 0.000 0.465 144 E N 0.031 120.216 120.200 -0.025 0.000 2.449 144 E HA 0.520 4.870 4.350 -0.000 0.000 0.278 144 E C -1.599 174.984 176.600 -0.029 0.000 0.992 144 E CA -0.511 55.879 56.400 -0.017 0.000 0.807 144 E CB 2.578 32.270 29.700 -0.014 0.000 1.350 144 E HN 0.686 nan 8.360 nan 0.000 0.462 145 Q N -0.786 119.004 119.800 -0.016 0.000 2.391 145 Q HA 0.520 4.860 4.340 -0.000 0.000 0.279 145 Q C -0.609 175.385 176.000 -0.011 0.000 1.028 145 Q CA -0.916 54.877 55.803 -0.018 0.000 0.836 145 Q CB 1.635 30.371 28.738 -0.004 0.000 1.414 145 Q HN 0.464 nan 8.270 nan 0.000 0.397 146 S N 0.937 116.630 115.700 -0.012 0.000 2.608 146 S HA 0.262 4.732 4.470 -0.000 0.000 0.261 146 S C 0.678 175.277 174.600 -0.003 0.000 1.314 146 S CA -0.561 57.635 58.200 -0.007 0.000 0.992 146 S CB 0.433 63.628 63.200 -0.008 0.000 0.935 146 S HN 0.701 nan 8.310 nan 0.000 0.564 147 L N 1.017 122.239 121.223 -0.002 0.000 2.307 147 L HA 0.204 4.544 4.340 -0.000 0.000 0.211 147 L C 0.386 177.256 176.870 -0.001 0.000 1.099 147 L CA 0.033 54.873 54.840 -0.000 0.000 0.816 147 L CB -0.058 42.001 42.059 0.000 0.000 0.952 147 L HN 0.502 nan 8.230 nan 0.000 0.455 148 V N 1.610 121.523 119.914 -0.002 0.000 2.493 148 V HA -0.069 4.051 4.120 -0.000 0.000 0.292 148 V C 0.220 176.313 176.094 -0.002 0.000 1.016 148 V CA 0.446 62.745 62.300 -0.002 0.000 1.097 148 V CB 0.458 32.280 31.823 -0.002 0.000 0.947 148 V HN 0.192 nan 8.190 nan 0.000 0.479 149 K N 4.753 125.151 120.400 -0.003 0.000 2.123 149 K HA 0.861 5.181 4.320 -0.000 0.000 0.248 149 K C -0.986 175.611 176.600 -0.005 0.000 0.969 149 K CA -0.573 55.713 56.287 -0.003 0.000 0.882 149 K CB 1.628 34.127 32.500 -0.002 0.000 1.080 149 K HN 0.549 nan 8.250 nan 0.000 0.441 150 L N -1.558 119.661 121.223 -0.006 0.000 2.434 150 L HA 0.553 4.893 4.340 -0.000 0.000 0.260 150 L C -0.992 175.873 176.870 -0.008 0.000 0.983 150 L CA -0.931 53.904 54.840 -0.007 0.000 0.820 150 L CB 1.623 43.677 42.059 -0.009 0.000 1.361 150 L HN 0.267 nan 8.230 nan 0.000 0.410 151 K N 3.348 123.743 120.400 -0.008 0.000 2.250 151 K HA 0.629 4.949 4.320 -0.000 0.000 0.280 151 K C -1.166 175.429 176.600 -0.009 0.000 1.098 151 K CA -0.188 56.094 56.287 -0.008 0.000 0.916 151 K CB 0.537 33.031 32.500 -0.010 0.000 1.209 151 K HN 0.550 nan 8.250 nan 0.000 0.461 152 L N 3.104 124.322 121.223 -0.007 0.000 2.319 152 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 152 L C -0.031 176.838 176.870 -0.003 0.000 1.011 152 L CA -1.474 53.359 54.840 -0.012 0.000 0.818 152 L CB 1.236 43.281 42.059 -0.025 0.000 1.316 152 L HN 0.325 nan 8.230 nan 0.000 0.432 153 I N 1.065 121.632 120.570 -0.006 0.000 2.416 153 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 153 I C 0.145 176.259 176.117 -0.005 0.000 1.051 153 I CA 0.395 61.699 61.300 0.007 0.000 1.375 153 I CB 0.332 38.334 38.000 0.003 0.000 1.407 153 I HN 0.542 nan 8.210 nan 0.000 0.516 154 E N 3.379 123.601 120.200 0.037 0.000 2.281 154 E HA 0.807 5.157 4.350 -0.000 0.000 0.262 154 E C -0.154 176.414 176.600 -0.054 0.000 0.933 154 E CA -0.959 55.410 56.400 -0.052 0.000 0.809 154 E CB 2.161 31.847 29.700 -0.022 0.000 1.242 154 E HN 0.720 nan 8.360 nan 0.000 0.418 155 G N -0.407 108.209 108.800 -0.307 0.000 3.015 155 G HA2 0.604 4.564 3.960 -0.000 0.000 0.281 155 G HA3 0.604 4.564 3.960 -0.000 0.000 0.281 155 G C -1.551 172.962 174.900 -0.645 0.000 1.386 155 G CA -0.416 44.489 45.100 -0.325 0.000 0.959 155 G HN 0.578 nan 8.290 nan 0.000 0.522 156 C N -0.549 118.536 119.300 -0.358 0.000 3.171 156 C HA 0.471 4.931 4.460 -0.000 0.000 0.336 156 C C 0.684 175.688 174.990 0.024 0.000 1.198 156 C CA -0.543 58.355 59.018 -0.199 0.000 1.319 156 C CB 0.976 28.653 27.740 -0.105 0.000 1.682 156 C HN 0.591 nan 8.230 nan 0.000 0.497 157 L N 2.813 124.040 121.223 0.007 0.000 2.313 157 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 157 L C 2.333 179.232 176.870 0.048 0.000 1.119 157 L CA 1.631 56.474 54.840 0.005 0.000 0.809 157 L CB -0.784 41.241 42.059 -0.057 0.000 0.933 157 L HN 0.809 nan 8.230 nan 0.000 0.449 158 S N -1.278 114.491 115.700 0.115 0.000 2.562 158 S HA 0.117 4.587 4.470 -0.000 0.000 0.221 158 S C 0.366 174.877 174.600 -0.149 0.000 0.975 158 S CA 0.124 58.325 58.200 0.001 0.000 0.918 158 S CB -0.165 63.043 63.200 0.014 0.000 0.772 158 S HN 0.234 nan 8.310 nan 0.000 0.531 159 F N 1.620 121.642 119.950 0.120 0.000 2.531 159 F HA 0.366 4.893 4.527 -0.000 0.000 0.333 159 F C -2.750 173.110 175.800 0.100 0.000 1.292 159 F CA -2.483 55.602 58.000 0.141 0.000 1.184 159 F CB 0.697 39.833 39.000 0.227 0.000 1.426 159 F HN -0.166 nan 8.300 nan 0.000 0.559 160 P HA -0.024 nan 4.420 nan 0.000 0.259 160 P C 0.969 178.356 177.300 0.145 0.000 1.163 160 P CA 1.211 64.387 63.100 0.126 0.000 0.760 160 P CB 0.543 32.296 31.700 0.088 0.000 0.762 161 G N 2.647 111.516 108.800 0.115 0.000 2.309 161 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.286 161 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.286 161 G C 0.109 175.081 174.900 0.121 0.000 1.002 161 G CA -0.044 45.117 45.100 0.101 0.000 0.786 161 G HN 0.475 nan 8.290 nan 0.000 0.511 162 I N 0.504 121.184 120.570 0.182 0.000 2.354 162 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 162 I C 0.197 176.427 176.117 0.188 0.000 0.989 162 I CA -0.285 61.114 61.300 0.166 0.000 1.188 162 I CB 1.497 39.613 38.000 0.193 0.000 1.342 162 I HN 0.135 nan 8.210 nan 0.000 0.457 163 E N 3.858 124.123 120.200 0.108 0.000 2.317 163 E HA 0.815 5.165 4.350 -0.000 0.000 0.270 163 E C -0.648 175.986 176.600 0.057 0.000 0.885 163 E CA -0.983 55.494 56.400 0.129 0.000 0.760 163 E CB 2.596 32.340 29.700 0.073 0.000 1.227 163 E HN 0.718 nan 8.360 nan 0.000 0.434 164 G N 1.561 110.418 108.800 0.095 0.000 2.703 164 G HA2 0.291 4.251 3.960 -0.000 0.000 0.294 164 G HA3 0.291 4.251 3.960 -0.000 0.000 0.294 164 G C -1.307 173.610 174.900 0.028 0.000 1.451 164 G CA -0.805 44.290 45.100 -0.009 0.000 0.869 164 G HN 0.237 nan 8.290 nan 0.000 0.516 165 K N 0.031 120.425 120.400 -0.010 0.000 2.322 165 K HA 0.517 4.837 4.320 -0.000 0.000 0.283 165 K C -0.473 176.121 176.600 -0.010 0.000 1.042 165 K CA -0.165 56.119 56.287 -0.004 0.000 0.958 165 K CB 1.469 33.959 32.500 -0.016 0.000 0.984 165 K HN 0.236 nan 8.250 nan 0.000 0.473 166 V N 2.516 122.438 119.914 0.013 0.000 2.638 166 V HA 0.196 4.316 4.120 -0.000 0.000 0.306 166 V C -0.483 175.614 176.094 0.005 0.000 1.052 166 V CA -0.957 61.349 62.300 0.010 0.000 0.885 166 V CB 1.736 33.596 31.823 0.062 0.000 0.999 166 V HN 0.741 nan 8.190 nan 0.000 0.424 167 E N 4.453 124.649 120.200 -0.006 0.000 2.167 167 E HA 0.528 4.878 4.350 -0.000 0.000 0.284 167 E C -0.757 175.843 176.600 0.001 0.000 1.016 167 E CA -0.508 55.889 56.400 -0.005 0.000 0.817 167 E CB 0.762 30.456 29.700 -0.010 0.000 1.080 167 E HN 0.591 nan 8.360 nan 0.000 0.397 168 R N 4.406 124.908 120.500 0.004 0.000 2.725 168 R HA 0.404 4.744 4.340 -0.000 0.000 0.277 168 R C -2.580 173.723 176.300 0.005 0.000 0.987 168 R CA -2.345 53.760 56.100 0.009 0.000 0.901 168 R CB 1.524 31.834 30.300 0.017 0.000 1.207 168 R HN 0.419 nan 8.270 nan 0.000 0.463 169 P HA -0.129 nan 4.420 nan 0.000 0.264 169 P C 0.297 177.595 177.300 -0.004 0.000 1.179 169 P CA 0.485 63.587 63.100 0.002 0.000 0.763 169 P CB 0.863 32.566 31.700 0.005 0.000 0.806 170 S N 2.581 118.277 115.700 -0.007 0.000 2.357 170 S HA 0.004 4.474 4.470 -0.000 0.000 0.221 170 S C 0.878 175.470 174.600 -0.013 0.000 1.031 170 S CA 0.597 58.791 58.200 -0.009 0.000 0.982 170 S CB -0.265 62.931 63.200 -0.006 0.000 0.853 170 S HN 0.364 nan 8.310 nan 0.000 0.458 171 I N 2.171 122.731 120.570 -0.015 0.000 2.441 171 I HA 0.425 4.595 4.170 -0.000 0.000 0.295 171 I C -1.010 175.081 176.117 -0.043 0.000 0.994 171 I CA -0.935 60.351 61.300 -0.024 0.000 1.144 171 I CB 2.092 40.083 38.000 -0.016 0.000 1.314 171 I HN 0.080 nan 8.210 nan 0.000 0.445 172 V N 1.818 121.685 119.914 -0.078 0.000 2.656 172 V HA 0.562 4.681 4.120 -0.000 0.000 0.307 172 V C -0.270 175.734 176.094 -0.150 0.000 1.051 172 V CA -0.561 61.666 62.300 -0.120 0.000 0.893 172 V CB 1.540 33.252 31.823 -0.184 0.000 0.999 172 V HN 0.695 nan 8.190 nan 0.000 0.426 173 S N 4.336 119.966 115.700 -0.117 0.000 2.499 173 S HA 0.860 5.330 4.470 -0.000 0.000 0.279 173 S C -0.391 174.124 174.600 -0.142 0.000 1.219 173 S CA -0.431 57.709 58.200 -0.101 0.000 1.062 173 S CB 0.284 63.452 63.200 -0.053 0.000 0.978 173 S HN 1.097 nan 8.310 nan 0.000 0.489 174 I N 1.372 121.860 120.570 -0.138 0.000 3.095 174 I HA 0.843 5.013 4.170 -0.000 0.000 0.310 174 I C -0.712 175.420 176.117 0.025 0.000 1.196 174 I CA -0.858 60.355 61.300 -0.146 0.000 0.985 174 I CB 2.286 40.031 38.000 -0.425 0.000 1.250 174 I HN 0.520 nan 8.210 nan 0.000 0.446 175 S N 1.996 117.755 115.700 0.098 0.000 2.536 175 S HA 0.903 5.373 4.470 -0.000 0.000 0.287 175 S C -1.026 173.757 174.600 0.305 0.000 1.101 175 S CA -0.409 57.864 58.200 0.121 0.000 0.950 175 S CB 1.656 64.865 63.200 0.015 0.000 1.056 175 S HN 1.284 nan 8.310 nan 0.000 0.481 176 Y N -0.563 119.757 120.300 0.032 0.000 2.958 176 Y HA 0.796 5.346 4.550 -0.000 0.000 0.315 176 Y C -2.314 173.526 175.900 -0.101 0.000 1.541 176 Y CA -1.801 56.391 58.100 0.152 0.000 1.087 176 Y CB 0.421 39.132 38.460 0.418 0.000 1.593 176 Y HN 0.634 nan 8.280 nan 0.000 0.446 177 Y N 0.979 121.493 120.300 0.356 0.000 2.457 177 Y HA 0.427 4.977 4.550 -0.000 0.000 0.343 177 Y C -0.761 175.358 175.900 0.366 0.000 0.994 177 Y CA -1.190 57.027 58.100 0.194 0.000 1.031 177 Y CB 1.656 40.237 38.460 0.203 0.000 1.246 177 Y HN 0.712 nan 8.280 nan 0.000 0.449 178 D N 0.714 121.349 120.400 0.391 0.000 2.411 178 D HA 0.077 4.717 4.640 -0.000 0.000 0.251 178 D C 1.092 177.588 176.300 0.327 0.000 1.201 178 D CA -0.484 53.720 54.000 0.340 0.000 0.996 178 D CB 0.790 41.757 40.800 0.279 0.000 1.101 178 D HN 0.449 nan 8.370 nan 0.000 0.504 179 I N -0.140 120.580 120.570 0.251 0.000 2.479 179 I HA -0.289 3.881 4.170 -0.000 0.000 0.258 179 I C 0.984 177.269 176.117 0.279 0.000 1.165 179 I CA 1.631 63.080 61.300 0.249 0.000 1.422 179 I CB -0.657 37.434 38.000 0.152 0.000 1.087 179 I HN 0.417 nan 8.210 nan 0.000 0.441 180 N N -1.021 117.783 118.700 0.173 0.000 2.282 180 N HA 0.244 4.984 4.740 -0.000 0.000 0.185 180 N C 1.122 176.348 175.510 -0.473 0.000 1.099 180 N CA 0.617 53.671 53.050 0.006 0.000 0.878 180 N CB 0.719 39.281 38.487 0.124 0.000 0.993 180 N HN 0.397 nan 8.380 nan 0.000 0.481 181 G N -0.346 108.008 108.800 -0.743 0.000 2.229 181 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.189 181 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.189 181 G C -0.719 173.689 174.900 -0.819 0.000 1.000 181 G CA -0.595 43.588 45.100 -1.529 0.000 0.663 181 G HN 0.171 nan 8.290 nan 0.000 0.493 182 Y N 1.524 121.724 120.300 -0.166 0.000 2.316 182 Y HA 0.594 5.144 4.550 -0.000 0.000 0.331 182 Y C 0.954 176.698 175.900 -0.260 0.000 1.083 182 Y CA -0.664 57.337 58.100 -0.165 0.000 1.206 182 Y CB 0.954 39.292 38.460 -0.204 0.000 1.195 182 Y HN 0.123 nan 8.280 nan 0.000 0.497 183 K N 3.055 123.305 120.400 -0.249 0.000 2.319 183 K HA 0.158 4.478 4.320 -0.000 0.000 0.265 183 K C -0.872 175.263 176.600 -0.775 0.000 1.000 183 K CA -0.080 55.801 56.287 -0.678 0.000 0.943 183 K CB 0.355 32.509 32.500 -0.577 0.000 0.950 183 K HN 0.730 nan 8.250 nan 0.000 0.485 184 H N 2.077 120.755 119.070 -0.652 0.000 2.996 184 H HA 0.296 4.852 4.556 -0.000 0.000 0.368 184 H C -1.288 173.816 175.328 -0.375 0.000 1.185 184 H CA -0.799 54.925 56.048 -0.541 0.000 1.160 184 H CB 1.373 30.649 29.762 -0.811 0.000 1.820 184 H HN 0.239 nan 8.280 nan 0.000 0.547 185 L N 2.318 123.521 121.223 -0.033 0.000 2.313 185 L HA 0.450 4.790 4.340 -0.000 0.000 0.283 185 L C -0.014 176.913 176.870 0.095 0.000 1.013 185 L CA -0.237 54.614 54.840 0.017 0.000 0.816 185 L CB 1.258 43.306 42.059 -0.019 0.000 1.236 185 L HN 0.505 nan 8.230 nan 0.000 0.419 186 K N 2.707 123.183 120.400 0.127 0.000 2.512 186 K HA 0.662 4.982 4.320 -0.000 0.000 0.263 186 K C -1.408 175.206 176.600 0.022 0.000 0.966 186 K CA -0.710 55.643 56.287 0.111 0.000 0.851 186 K CB 2.410 35.043 32.500 0.220 0.000 1.395 186 K HN 0.288 nan 8.250 nan 0.000 0.440 187 I N 3.967 124.543 120.570 0.009 0.000 2.355 187 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 187 I C -0.570 175.535 176.117 -0.020 0.000 0.999 187 I CA -0.477 60.809 61.300 -0.022 0.000 1.163 187 I CB 1.030 39.025 38.000 -0.008 0.000 1.316 187 I HN 0.463 nan 8.210 nan 0.000 0.454 188 L N 7.004 128.189 121.223 -0.063 0.000 2.272 188 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 188 L C 0.067 176.941 176.870 0.007 0.000 1.032 188 L CA -0.564 54.264 54.840 -0.020 0.000 0.810 188 L CB 1.089 43.084 42.059 -0.108 0.000 1.205 188 L HN 0.527 nan 8.230 nan 0.000 0.422 189 K N 1.539 121.979 120.400 0.067 0.000 2.350 189 K HA 0.860 5.180 4.320 -0.000 0.000 0.241 189 K C 0.284 176.944 176.600 0.100 0.000 0.994 189 K CA -0.279 56.042 56.287 0.058 0.000 0.839 189 K CB 2.166 34.697 32.500 0.052 0.000 1.244 189 K HN 0.684 nan 8.250 nan 0.000 0.443 190 G N 0.758 109.584 108.800 0.043 0.000 2.503 190 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 190 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 190 G C 0.526 175.389 174.900 -0.061 0.000 1.179 190 G CA -0.265 44.845 45.100 0.017 0.000 0.944 190 G HN 0.457 nan 8.290 nan 0.000 0.580 191 I N 1.769 122.242 120.570 -0.161 0.000 2.761 191 I HA -0.017 4.153 4.170 -0.000 0.000 0.261 191 I C 2.405 178.316 176.117 -0.343 0.000 1.198 191 I CA 1.507 62.648 61.300 -0.265 0.000 1.482 191 I CB -1.048 36.750 38.000 -0.336 0.000 1.100 191 I HN 0.465 nan 8.210 nan 0.000 0.445 192 H N -0.024 119.002 119.070 -0.074 0.000 2.357 192 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 192 H C 2.497 177.705 175.328 -0.199 0.000 1.082 192 H CA 1.585 57.593 56.048 -0.067 0.000 1.342 192 H CB -0.180 29.749 29.762 0.279 0.000 1.389 192 H HN 0.213 nan 8.280 nan 0.000 0.511 193 S N 0.333 116.040 115.700 0.011 0.000 2.370 193 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 193 S C 2.324 176.873 174.600 -0.084 0.000 1.033 193 S CA 1.299 59.473 58.200 -0.044 0.000 1.011 193 S CB 0.081 63.266 63.200 -0.025 0.000 0.852 193 S HN 0.168 nan 8.310 nan 0.000 0.457 194 R N 1.600 122.016 120.500 -0.140 0.000 2.064 194 R HA 0.088 4.428 4.340 -0.000 0.000 0.228 194 R C 2.186 178.357 176.300 -0.215 0.000 1.144 194 R CA 1.827 57.841 56.100 -0.143 0.000 0.932 194 R CB -1.272 28.937 30.300 -0.150 0.000 0.833 194 R HN 0.434 nan 8.270 nan 0.000 0.429 195 I N 0.766 121.080 120.570 -0.426 0.000 2.145 195 I HA -0.299 3.871 4.170 -0.000 0.000 0.244 195 I C 2.326 178.137 176.117 -0.511 0.000 1.075 195 I CA 1.367 62.319 61.300 -0.580 0.000 1.332 195 I CB -1.353 36.000 38.000 -1.078 0.000 1.033 195 I HN 0.114 nan 8.210 nan 0.000 0.410 196 F N 1.943 121.402 119.950 -0.818 0.000 2.043 196 F HA -0.303 4.224 4.527 -0.000 0.000 0.297 196 F C 2.795 178.516 175.800 -0.131 0.000 1.121 196 F CA 2.075 59.807 58.000 -0.447 0.000 1.199 196 F CB -0.437 38.352 39.000 -0.351 0.000 0.968 196 F HN 0.152 nan 8.300 nan 0.000 0.478 197 Q N -1.540 118.347 119.800 0.144 0.000 2.170 197 Q HA -0.270 4.070 4.340 -0.000 0.000 0.203 197 Q C 2.022 178.060 176.000 0.063 0.000 0.976 197 Q CA 1.741 57.639 55.803 0.158 0.000 0.858 197 Q CB -0.495 28.324 28.738 0.135 0.000 0.907 197 Q HN 0.663 nan 8.270 nan 0.000 0.433 198 H N 0.804 119.823 119.070 -0.085 0.000 2.333 198 H HA -0.068 4.488 4.556 -0.000 0.000 0.302 198 H C 1.850 177.147 175.328 -0.050 0.000 1.075 198 H CA 1.409 57.401 56.048 -0.093 0.000 1.348 198 H CB 0.404 30.078 29.762 -0.147 0.000 1.393 198 H HN 0.093 nan 8.280 nan 0.000 0.509 199 E N -0.041 120.216 120.200 0.094 0.000 2.106 199 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 199 E C 2.036 178.637 176.600 0.001 0.000 0.984 199 E CA 0.554 57.013 56.400 0.098 0.000 0.806 199 E CB -0.455 29.270 29.700 0.042 0.000 0.750 199 E HN 0.473 nan 8.360 nan 0.000 0.458 200 F N 2.761 122.510 119.950 -0.334 0.000 2.134 200 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 200 F C 1.633 177.345 175.800 -0.147 0.000 1.097 200 F CA 1.396 59.205 58.000 -0.317 0.000 1.264 200 F CB -0.107 38.649 39.000 -0.406 0.000 1.001 200 F HN -0.128 nan 8.300 nan 0.000 0.479 201 D N -0.688 119.627 120.400 -0.143 0.000 2.133 201 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 201 D C 2.327 178.464 176.300 -0.272 0.000 0.997 201 D CA 1.531 55.374 54.000 -0.262 0.000 0.840 201 D CB -0.647 39.994 40.800 -0.265 0.000 0.947 201 D HN 0.381 nan 8.370 nan 0.000 0.452 202 H N 0.138 119.089 119.070 -0.199 0.000 2.390 202 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 202 H C 2.217 177.457 175.328 -0.147 0.000 1.106 202 H CA 0.783 56.748 56.048 -0.139 0.000 1.297 202 H CB -0.277 29.427 29.762 -0.097 0.000 1.375 202 H HN 0.227 nan 8.280 nan 0.000 0.509 203 L N 0.371 121.543 121.223 -0.084 0.000 2.456 203 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 203 L C 1.009 177.763 176.870 -0.193 0.000 1.148 203 L CA 0.683 55.441 54.840 -0.136 0.000 0.825 203 L CB -0.146 41.810 42.059 -0.172 0.000 0.937 203 L HN 0.218 nan 8.230 nan 0.000 0.450 204 N N 0.051 118.600 118.700 -0.251 0.000 2.275 204 N HA 0.111 4.851 4.740 -0.000 0.000 0.236 204 N C 1.086 176.518 175.510 -0.131 0.000 1.154 204 N CA 0.712 53.634 53.050 -0.213 0.000 0.866 204 N CB 1.183 39.491 38.487 -0.298 0.000 1.093 204 N HN 0.279 nan 8.380 nan 0.000 0.515 205 G N 1.294 110.038 108.800 -0.093 0.000 2.233 205 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.270 205 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.270 205 G C 0.081 174.933 174.900 -0.079 0.000 1.011 205 G CA 0.775 45.841 45.100 -0.056 0.000 0.762 205 G HN 0.277 nan 8.290 nan 0.000 0.511 206 T N 0.501 114.970 114.554 -0.143 0.000 2.799 206 T HA 0.624 4.974 4.350 -0.000 0.000 0.286 206 T C -0.113 174.439 174.700 -0.246 0.000 0.973 206 T CA -0.367 61.640 62.100 -0.156 0.000 1.035 206 T CB 1.752 70.528 68.868 -0.154 0.000 0.932 206 T HN 0.157 nan 8.240 nan 0.000 0.469 207 L N 3.333 124.455 121.223 -0.168 0.000 2.333 207 L HA 0.483 4.823 4.340 -0.000 0.000 0.269 207 L C 0.980 177.762 176.870 -0.147 0.000 1.010 207 L CA -0.968 53.773 54.840 -0.164 0.000 0.818 207 L CB 1.004 43.106 42.059 0.072 0.000 1.306 207 L HN 0.694 nan 8.230 nan 0.000 0.430 208 F N 1.289 120.973 119.950 -0.442 0.000 2.451 208 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 208 F C 1.624 177.238 175.800 -0.310 0.000 1.101 208 F CA 0.879 58.673 58.000 -0.345 0.000 1.436 208 F CB -1.305 37.563 39.000 -0.220 0.000 1.074 208 F HN 0.433 nan 8.300 nan 0.000 0.553 209 I N -1.450 118.634 120.570 -0.810 0.000 2.676 209 I HA -0.130 4.040 4.170 -0.000 0.000 0.259 209 I C 1.343 177.239 176.117 -0.369 0.000 1.194 209 I CA 1.303 62.161 61.300 -0.737 0.000 1.473 209 I CB -0.813 36.751 38.000 -0.726 0.000 1.096 209 I HN -0.075 nan 8.210 nan 0.000 0.443 210 D N 1.886 122.135 120.400 -0.252 0.000 2.178 210 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 210 D C 0.946 177.167 176.300 -0.132 0.000 0.980 210 D CA 1.231 55.140 54.000 -0.150 0.000 0.842 210 D CB 0.069 40.804 40.800 -0.109 0.000 0.948 210 D HN 0.516 nan 8.370 nan 0.000 0.472 214 Q N 0.526 120.290 119.800 -0.059 0.000 2.368 214 Q HA -0.081 4.259 4.340 -0.000 0.000 0.210 214 Q C 1.136 177.105 176.000 -0.052 0.000 0.982 214 Q CA 1.955 57.725 55.803 -0.054 0.000 0.884 214 Q CB -0.161 28.553 28.738 -0.041 0.000 0.933 214 Q HN 0.640 nan 8.270 nan 0.000 0.460 215 V N 0.174 120.058 119.914 -0.051 0.000 2.521 215 V HA -0.120 4.000 4.120 -0.000 0.000 0.239 215 V C 1.727 177.789 176.094 -0.054 0.000 1.053 215 V CA 1.365 63.639 62.300 -0.044 0.000 1.073 215 V CB -0.227 31.575 31.823 -0.035 0.000 0.746 215 V HN 0.322 nan 8.190 nan 0.000 0.476 216 D N 0.138 120.500 120.400 -0.065 0.000 2.221 216 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 216 D C 2.143 178.378 176.300 -0.108 0.000 0.982 216 D CA 0.962 54.913 54.000 -0.080 0.000 0.857 216 D CB 0.064 40.811 40.800 -0.090 0.000 0.934 216 D HN 0.125 nan 8.370 nan 0.000 0.475 217 K N 1.338 121.669 120.400 -0.115 0.000 2.001 217 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 217 K C 1.992 178.537 176.600 -0.092 0.000 1.048 217 K CA 0.921 57.130 56.287 -0.131 0.000 0.932 217 K CB -0.422 32.009 32.500 -0.114 0.000 0.715 217 K HN 0.045 nan 8.250 nan 0.000 0.437 218 K N 0.808 121.169 120.400 -0.065 0.000 2.063 218 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 218 K C 2.022 178.600 176.600 -0.038 0.000 1.048 218 K CA 1.411 57.671 56.287 -0.044 0.000 0.928 218 K CB -0.068 32.411 32.500 -0.034 0.000 0.713 218 K HN -0.074 nan 8.250 nan 0.000 0.442 219 K N 0.629 121.003 120.400 -0.042 0.000 2.283 219 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 219 K C 1.297 177.879 176.600 -0.030 0.000 1.048 219 K CA 0.910 57.179 56.287 -0.031 0.000 0.948 219 K CB 0.185 32.666 32.500 -0.032 0.000 0.742 219 K HN 0.081 nan 8.250 nan 0.000 0.458 220 V N 1.075 120.960 119.914 -0.048 0.000 3.578 220 V HA 0.085 4.205 4.120 -0.000 0.000 0.290 220 V C 1.983 178.062 176.094 -0.025 0.000 1.376 220 V CA 0.036 62.309 62.300 -0.045 0.000 1.083 220 V CB -0.263 31.506 31.823 -0.090 0.000 0.911 220 V HN 0.247 nan 8.190 nan 0.000 0.433 221 R N 0.992 121.480 120.500 -0.019 0.000 2.094 221 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 221 R C -0.202 176.116 176.300 0.029 0.000 1.137 221 R CA 2.213 58.316 56.100 0.004 0.000 0.943 221 R CB -1.557 28.744 30.300 0.002 0.000 0.850 221 R HN 0.443 nan 8.270 nan 0.000 0.433 222 P HA -0.220 nan 4.420 nan 0.000 0.214 222 P C 0.740 178.071 177.300 0.052 0.000 1.169 222 P CA 1.817 64.937 63.100 0.034 0.000 0.908 222 P CB -0.101 31.614 31.700 0.025 0.000 0.791 223 K N -1.432 119.000 120.400 0.053 0.000 2.148 223 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 223 K C 2.016 178.684 176.600 0.113 0.000 1.050 223 K CA 0.914 57.246 56.287 0.075 0.000 0.942 223 K CB -0.781 31.761 32.500 0.070 0.000 0.724 223 K HN 0.043 nan 8.250 nan 0.000 0.446 224 L N 2.205 123.498 121.223 0.116 0.000 1.994 224 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 224 L C 1.823 178.826 176.870 0.221 0.000 1.071 224 L CA 1.652 56.608 54.840 0.193 0.000 0.745 224 L CB -0.753 41.381 42.059 0.125 0.000 0.892 224 L HN 0.182 nan 8.230 nan 0.000 0.431 225 N N -0.525 118.259 118.700 0.139 0.000 2.104 225 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 225 N C 1.757 177.323 175.510 0.092 0.000 1.024 225 N CA 0.991 54.105 53.050 0.106 0.000 0.853 225 N CB -0.221 38.308 38.487 0.070 0.000 1.008 225 N HN 0.287 nan 8.380 nan 0.000 0.424 226 E N 0.651 120.903 120.200 0.087 0.000 2.086 226 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 226 E C 1.964 178.616 176.600 0.087 0.000 1.012 226 E CA 0.759 57.205 56.400 0.076 0.000 0.812 226 E CB -0.311 29.432 29.700 0.071 0.000 0.743 226 E HN 0.209 nan 8.360 nan 0.000 0.453 227 L N 0.284 121.580 121.223 0.122 0.000 2.141 227 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 227 L C 2.357 179.273 176.870 0.076 0.000 1.094 227 L CA 0.976 55.888 54.840 0.119 0.000 0.763 227 L CB -0.592 41.587 42.059 0.201 0.000 0.908 227 L HN 0.118 nan 8.230 nan 0.000 0.437 228 I N -1.140 119.469 120.570 0.064 0.000 2.179 228 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 228 I C 2.711 178.871 176.117 0.071 0.000 1.088 228 I CA 1.130 62.440 61.300 0.017 0.000 1.357 228 I CB -0.232 37.778 38.000 0.016 0.000 1.051 228 I HN 0.175 nan 8.210 nan 0.000 0.409 229 R N 0.650 121.188 120.500 0.063 0.000 2.083 229 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 229 R C 1.971 178.299 176.300 0.045 0.000 1.137 229 R CA 2.053 58.183 56.100 0.050 0.000 0.951 229 R CB -0.236 30.089 30.300 0.042 0.000 0.851 229 R HN 0.329 nan 8.270 nan 0.000 0.434 230 D N -0.717 119.716 120.400 0.054 0.000 2.097 230 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 230 D C 1.574 177.895 176.300 0.035 0.000 0.989 230 D CA 1.206 55.229 54.000 0.039 0.000 0.827 230 D CB -0.483 40.346 40.800 0.049 0.000 0.966 230 D HN 0.288 nan 8.370 nan 0.000 0.456 231 Y N 1.635 121.899 120.300 -0.059 0.000 2.128 231 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 231 Y C 2.061 177.912 175.900 -0.081 0.000 1.154 231 Y CA 1.581 59.630 58.100 -0.086 0.000 1.149 231 Y CB 0.179 38.568 38.460 -0.118 0.000 0.976 231 Y HN -0.221 nan 8.280 nan 0.000 0.505 232 K N 0.494 120.884 120.400 -0.017 0.000 2.152 232 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 232 K C 1.577 178.104 176.600 -0.122 0.000 1.048 232 K CA 0.982 57.232 56.287 -0.061 0.000 0.933 232 K CB -0.709 31.808 32.500 0.027 0.000 0.721 232 K HN 0.363 nan 8.250 nan 0.000 0.447 233 A N 1.274 124.029 122.820 -0.108 0.000 2.190 233 A HA -0.002 4.318 4.320 -0.000 0.000 0.226 233 A C 1.427 178.890 177.584 -0.202 0.000 1.402 233 A CA 0.709 52.679 52.037 -0.112 0.000 1.288 233 A CB -0.592 18.369 19.000 -0.065 0.000 0.833 233 A HN 0.146 nan 8.150 nan 0.000 0.564 234 T N -1.119 113.219 114.554 -0.360 0.000 3.033 234 T HA 0.065 4.415 4.350 -0.000 0.000 0.248 234 T C 1.297 175.662 174.700 -0.558 0.000 1.040 234 T CA 0.783 62.555 62.100 -0.547 0.000 1.133 234 T CB -0.137 68.174 68.868 -0.928 0.000 0.895 234 T HN 0.741 nan 8.240 nan 0.000 0.465 235 H N -0.134 118.838 119.070 -0.164 0.000 2.755 235 H HA 0.409 4.965 4.556 -0.000 0.000 0.273 235 H C 0.383 175.665 175.328 -0.076 0.000 1.055 235 H CA -0.135 55.850 56.048 -0.106 0.000 1.191 235 H CB 0.489 30.194 29.762 -0.095 0.000 1.536 235 H HN 0.116 nan 8.280 nan 0.000 0.529 236 S N 2.406 118.099 115.700 -0.011 0.000 2.465 236 S HA 0.103 4.573 4.470 -0.000 0.000 0.279 236 S C 0.522 175.113 174.600 -0.014 0.000 1.201 236 S CA -0.552 57.645 58.200 -0.006 0.000 1.053 236 S CB 0.503 63.693 63.200 -0.017 0.000 0.953 236 S HN 0.291 nan 8.310 nan 0.000 0.488 237 E N 4.470 124.668 120.200 -0.004 0.000 3.582 237 E HA 0.259 4.609 4.350 -0.000 0.000 0.217 237 E C -0.283 176.315 176.600 -0.004 0.000 1.092 237 E CA -0.419 55.977 56.400 -0.007 0.000 1.365 237 E CB 0.157 29.854 29.700 -0.005 0.000 1.278 237 E HN 0.792 nan 8.360 nan 0.000 0.439 238 E N 0.000 120.197 120.200 -0.004 0.000 2.725 238 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 238 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 238 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 238 E HN 0.000 nan 8.360 nan 0.000 0.440