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 3l4q_1_B DATA FIRST_RESID 84 DATA SEQUENCE VPASRYLTDM TLEEMSRDWS MLIPKQKVAG PLCIRMDQAI MDKNIILKAN DATA SEQUENCE FSVIFDRLET LILLRAFTEE GAIVGEISPL PSLPGHTAED VKNAVGVLIG DATA SEQUENCE GLEWNDNTVR VSETLQRFA 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 84 V HA 0.000 nan 4.120 nan 0.000 0.244 84 V C 0.000 176.127 176.094 0.055 0.000 1.182 84 V CA 0.000 62.340 62.300 0.067 0.000 1.235 84 V CB 0.000 31.857 31.823 0.056 0.000 1.184 85 P HA 0.591 nan 4.420 nan 0.000 0.293 85 P C 0.495 177.797 177.300 0.004 0.000 1.300 85 P CA 0.592 63.701 63.100 0.016 0.000 0.792 85 P CB 1.498 33.199 31.700 0.002 0.000 0.925 86 A N 2.842 125.656 122.820 -0.011 0.000 1.915 86 A HA -0.152 4.168 4.320 0.000 0.000 0.220 86 A C 1.300 178.809 177.584 -0.126 0.000 1.198 86 A CA 1.859 53.858 52.037 -0.063 0.000 0.647 86 A CB -0.770 18.162 19.000 -0.114 0.000 0.825 86 A HN 0.637 nan 8.150 nan 0.000 0.456 87 S N -1.140 114.496 115.700 -0.107 0.000 2.513 87 S HA 0.661 5.131 4.470 0.000 0.000 0.299 87 S C -0.425 174.124 174.600 -0.084 0.000 1.087 87 S CA -0.654 57.476 58.200 -0.116 0.000 1.012 87 S CB 0.821 63.950 63.200 -0.119 0.000 1.044 87 S HN 0.742 nan 8.310 nan 0.000 0.485 88 R N 2.208 122.647 120.500 -0.102 0.000 2.733 88 R HA 0.350 4.690 4.340 0.000 0.000 0.272 88 R C -2.096 174.161 176.300 -0.071 0.000 1.029 88 R CA -0.993 55.054 56.100 -0.088 0.000 0.888 88 R CB 0.892 31.125 30.300 -0.111 0.000 1.251 88 R HN 0.676 nan 8.270 nan 0.000 0.464 89 Y N 1.879 122.051 120.300 -0.214 0.000 2.376 89 Y HA 0.435 4.985 4.550 -0.000 0.000 0.326 89 Y C -1.197 174.523 175.900 -0.300 0.000 0.970 89 Y CA -0.994 56.960 58.100 -0.243 0.000 1.248 89 Y CB 1.214 39.581 38.460 -0.154 0.000 1.117 89 Y HN 0.470 nan 8.280 nan 0.000 0.476 90 L N 5.919 126.622 121.223 -0.867 0.000 2.292 90 L HA 0.496 4.836 4.340 0.000 0.000 0.284 90 L C -0.107 176.216 176.870 -0.912 0.000 1.065 90 L CA -0.591 53.729 54.840 -0.868 0.000 0.806 90 L CB 1.429 42.845 42.059 -1.072 0.000 1.175 90 L HN 0.685 nan 8.230 nan 0.000 0.431 91 T N -2.940 111.265 114.554 -0.582 0.000 2.892 91 T HA 0.263 4.613 4.350 0.000 0.000 0.311 91 T C 0.127 174.705 174.700 -0.204 0.000 1.033 91 T CA -0.833 61.022 62.100 -0.409 0.000 0.991 91 T CB 1.236 69.880 68.868 -0.373 0.000 0.981 91 T HN 0.406 nan 8.240 nan 0.000 0.457 92 D N 2.382 122.715 120.400 -0.111 0.000 2.224 92 D HA 0.085 4.725 4.640 0.000 0.000 0.205 92 D C 0.668 176.913 176.300 -0.091 0.000 0.965 92 D CA 1.072 55.032 54.000 -0.066 0.000 0.852 92 D CB 0.153 40.952 40.800 -0.002 0.000 0.947 92 D HN 0.554 nan 8.370 nan 0.000 0.494 93 M N 0.227 119.789 119.600 -0.064 0.000 2.423 93 M HA 0.194 4.674 4.480 0.000 0.000 0.335 93 M C 0.471 176.748 176.300 -0.039 0.000 1.177 93 M CA -0.508 54.760 55.300 -0.052 0.000 1.038 93 M CB 2.165 34.793 32.600 0.047 0.000 1.641 93 M HN -0.163 nan 8.290 nan 0.000 0.455 94 T N -0.940 113.593 114.554 -0.036 0.000 2.816 94 T HA 0.358 4.708 4.350 0.000 0.000 0.282 94 T C 1.086 175.799 174.700 0.022 0.000 0.993 94 T CA -0.790 61.302 62.100 -0.013 0.000 0.994 94 T CB 0.694 69.550 68.868 -0.019 0.000 1.025 94 T HN 0.639 nan 8.240 nan 0.000 0.529 95 L N 0.162 121.402 121.223 0.027 0.000 2.083 95 L HA -0.065 4.275 4.340 0.000 0.000 0.209 95 L C 3.139 180.040 176.870 0.051 0.000 1.083 95 L CA 1.434 56.300 54.840 0.043 0.000 0.752 95 L CB -0.541 41.540 42.059 0.037 0.000 0.899 95 L HN 0.807 nan 8.230 nan 0.000 0.433 96 E N 0.897 121.123 120.200 0.045 0.000 2.051 96 E HA -0.254 4.096 4.350 0.000 0.000 0.192 96 E C 1.883 178.531 176.600 0.080 0.000 0.991 96 E CA 1.634 58.067 56.400 0.054 0.000 0.799 96 E CB 0.037 29.762 29.700 0.042 0.000 0.748 96 E HN 0.538 nan 8.360 nan 0.000 0.449 97 E N -0.160 120.094 120.200 0.089 0.000 2.085 97 E HA -0.169 4.181 4.350 0.000 0.000 0.194 97 E C 2.323 179.011 176.600 0.145 0.000 0.994 97 E CA 1.417 57.914 56.400 0.161 0.000 0.801 97 E CB -0.145 29.657 29.700 0.170 0.000 0.743 97 E HN 0.339 nan 8.360 nan 0.000 0.453 98 M N 0.270 119.935 119.600 0.108 0.000 2.175 98 M HA -0.106 4.374 4.480 0.000 0.000 0.264 98 M C 2.379 178.731 176.300 0.087 0.000 1.063 98 M CA 1.408 56.763 55.300 0.091 0.000 1.119 98 M CB -0.082 32.570 32.600 0.086 0.000 1.377 98 M HN 0.090 nan 8.290 nan 0.000 0.415 99 S N -0.745 115.008 115.700 0.089 0.000 2.517 99 S HA 0.111 4.581 4.470 0.000 0.000 0.214 99 S C 0.902 175.570 174.600 0.114 0.000 0.991 99 S CA -0.515 57.741 58.200 0.095 0.000 0.906 99 S CB -0.082 63.163 63.200 0.074 0.000 0.789 99 S HN 0.336 nan 8.310 nan 0.000 0.513 100 R N 2.386 122.956 120.500 0.117 0.000 2.538 100 R HA 0.009 4.349 4.340 0.000 0.000 0.282 100 R C -1.029 175.398 176.300 0.213 0.000 1.009 100 R CA 0.090 56.271 56.100 0.135 0.000 1.063 100 R CB 0.064 30.437 30.300 0.121 0.000 0.945 100 R HN 0.309 nan 8.270 nan 0.000 0.414 101 D N 5.225 125.733 120.400 0.180 0.000 2.455 101 D HA 0.002 4.642 4.640 0.000 0.000 0.241 101 D C 0.117 176.591 176.300 0.290 0.000 1.138 101 D CA 0.699 54.813 54.000 0.191 0.000 0.877 101 D CB 0.419 41.267 40.800 0.081 0.000 1.187 101 D HN 0.481 nan 8.370 nan 0.000 0.451 102 W N -0.538 120.753 121.300 -0.016 0.000 3.098 102 W HA 0.633 5.293 4.660 -0.000 0.000 0.367 102 W C -1.287 175.218 176.519 -0.024 0.000 1.163 102 W CA -1.088 56.241 57.345 -0.026 0.000 1.113 102 W CB 0.423 29.850 29.460 -0.055 0.000 1.501 102 W HN 0.105 nan 8.180 nan 0.000 0.598 103 S N 0.869 116.635 115.700 0.110 0.000 2.541 103 S HA 0.671 5.141 4.470 0.000 0.000 0.280 103 S C -0.721 173.874 174.600 -0.009 0.000 1.112 103 S CA -0.775 57.377 58.200 -0.080 0.000 0.925 103 S CB 1.808 65.015 63.200 0.013 0.000 1.067 103 S HN 0.370 nan 8.310 nan 0.000 0.479 104 M N 3.454 122.976 119.600 -0.130 0.000 2.085 104 M HA 0.278 4.758 4.480 0.000 0.000 0.309 104 M C 0.412 176.701 176.300 -0.019 0.000 0.947 104 M CA -0.571 54.718 55.300 -0.018 0.000 0.918 104 M CB 1.585 34.151 32.600 -0.058 0.000 1.504 104 M HN 0.632 nan 8.290 nan 0.000 0.420 105 L N 4.909 126.142 121.223 0.016 0.000 1.990 105 L HA 0.011 4.351 4.340 0.000 0.000 0.213 105 L C 0.398 177.270 176.870 0.002 0.000 1.072 105 L CA 2.213 57.057 54.840 0.008 0.000 0.755 105 L CB 0.068 42.139 42.059 0.021 0.000 0.889 105 L HN 0.617 nan 8.230 nan 0.000 0.432 106 I N 0.773 121.352 120.570 0.015 0.000 2.464 106 I HA 0.275 4.445 4.170 0.000 0.000 0.277 106 I C -2.299 173.827 176.117 0.015 0.000 1.040 106 I CA -1.892 59.417 61.300 0.014 0.000 1.153 106 I CB 1.084 39.100 38.000 0.027 0.000 1.274 106 I HN 0.002 nan 8.210 nan 0.000 0.469 107 P HA 0.106 nan 4.420 nan 0.000 0.267 107 P C -0.789 176.515 177.300 0.007 0.000 1.205 107 P CA -0.226 62.867 63.100 -0.012 0.000 0.765 107 P CB 0.598 32.269 31.700 -0.048 0.000 0.828 108 K N 2.857 123.272 120.400 0.025 0.000 2.426 108 K HA 0.337 4.657 4.320 0.000 0.000 0.254 108 K C -0.842 175.774 176.600 0.028 0.000 0.936 108 K CA -0.552 55.748 56.287 0.022 0.000 0.801 108 K CB 1.187 33.706 32.500 0.030 0.000 1.139 108 K HN 0.378 nan 8.250 nan 0.000 0.424 109 Q N 2.923 122.731 119.800 0.013 0.000 2.394 109 Q HA 0.422 4.762 4.340 0.000 0.000 0.273 109 Q C -1.460 174.544 176.000 0.007 0.000 1.089 109 Q CA -1.053 54.760 55.803 0.017 0.000 0.812 109 Q CB 2.908 31.651 28.738 0.007 0.000 1.353 109 Q HN 0.438 nan 8.270 nan 0.000 0.438 110 K N 0.929 121.334 120.400 0.009 0.000 2.543 110 K HA 0.438 4.758 4.320 0.000 0.000 0.255 110 K C -1.707 174.894 176.600 0.002 0.000 0.934 110 K CA -0.506 55.782 56.287 0.000 0.000 0.810 110 K CB 2.155 34.651 32.500 -0.006 0.000 1.315 110 K HN 0.394 nan 8.250 nan 0.000 0.433 111 V N 2.610 122.524 119.914 -0.000 0.000 2.370 111 V HA 0.620 4.740 4.120 0.000 0.000 0.279 111 V C -0.417 175.676 176.094 -0.002 0.000 1.029 111 V CA -0.550 61.751 62.300 0.001 0.000 0.870 111 V CB 1.078 32.903 31.823 0.003 0.000 0.984 111 V HN 0.823 nan 8.190 nan 0.000 0.451 112 A N 4.468 127.286 122.820 -0.004 0.000 2.586 112 A HA 0.777 5.097 4.320 0.000 0.000 0.320 112 A C 0.692 178.276 177.584 -0.001 0.000 1.281 112 A CA 0.198 52.231 52.037 -0.006 0.000 0.775 112 A CB 0.368 19.360 19.000 -0.012 0.000 1.122 112 A HN 1.714 nan 8.150 nan 0.000 0.470 113 G N 3.271 112.075 108.800 0.006 0.000 2.574 113 G HA2 -0.242 3.718 3.960 0.000 0.000 0.286 113 G HA3 -0.242 3.718 3.960 0.000 0.000 0.286 113 G C -1.607 173.307 174.900 0.023 0.000 1.212 113 G CA 0.300 45.411 45.100 0.018 0.000 0.979 113 G HN 0.675 nan 8.290 nan 0.000 0.557 114 P HA 0.366 nan 4.420 nan 0.000 0.257 114 P C 0.351 177.670 177.300 0.032 0.000 1.325 114 P CA 0.256 63.386 63.100 0.050 0.000 0.850 114 P CB -0.025 31.732 31.700 0.094 0.000 1.324 115 L N -0.743 120.478 121.223 -0.003 0.000 2.334 115 L HA 0.503 4.843 4.340 0.000 0.000 0.272 115 L C 0.038 176.901 176.870 -0.013 0.000 1.020 115 L CA -1.123 53.696 54.840 -0.036 0.000 0.812 115 L CB 1.925 43.926 42.059 -0.096 0.000 1.264 115 L HN -0.118 nan 8.230 nan 0.000 0.439 116 C N 3.822 123.119 119.300 -0.005 0.000 2.298 116 C HA 0.633 5.093 4.460 0.000 0.000 0.323 116 C C -0.160 174.841 174.990 0.018 0.000 1.284 116 C CA -0.511 58.515 59.018 0.013 0.000 1.577 116 C CB -0.453 27.305 27.740 0.029 0.000 2.249 116 C HN 0.621 nan 8.230 nan 0.000 0.497 117 I N 6.475 127.056 120.570 0.019 0.000 2.362 117 I HA 0.537 4.707 4.170 0.000 0.000 0.289 117 I C 0.092 176.240 176.117 0.052 0.000 0.994 117 I CA -0.271 61.045 61.300 0.026 0.000 1.158 117 I CB 1.003 39.008 38.000 0.008 0.000 1.315 117 I HN 0.602 nan 8.210 nan 0.000 0.451 118 R N 7.406 127.962 120.500 0.094 0.000 2.670 118 R HA 0.861 5.201 4.340 0.000 0.000 0.289 118 R C -0.897 175.501 176.300 0.163 0.000 0.965 118 R CA -0.855 55.332 56.100 0.145 0.000 0.899 118 R CB 2.482 32.937 30.300 0.258 0.000 1.173 118 R HN 0.671 nan 8.270 nan 0.000 0.456 119 M N -0.740 118.949 119.600 0.147 0.000 2.465 119 M HA 0.420 4.900 4.480 0.000 0.000 0.284 119 M C -1.555 174.829 176.300 0.139 0.000 1.212 119 M CA -1.051 54.332 55.300 0.139 0.000 0.910 119 M CB 2.397 35.044 32.600 0.078 0.000 1.725 119 M HN 0.229 nan 8.290 nan 0.000 0.477 120 D N 2.187 122.679 120.400 0.152 0.000 2.344 120 D HA 0.133 4.773 4.640 0.000 0.000 0.253 120 D C 0.604 176.955 176.300 0.085 0.000 1.255 120 D CA 0.580 54.648 54.000 0.113 0.000 0.894 120 D CB 1.121 41.994 40.800 0.122 0.000 1.067 120 D HN 0.831 nan 8.370 nan 0.000 0.492 121 Q N 2.452 122.296 119.800 0.075 0.000 2.308 121 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 121 Q C 1.449 177.493 176.000 0.074 0.000 0.985 121 Q CA 1.270 57.123 55.803 0.082 0.000 0.881 121 Q CB 0.134 28.918 28.738 0.077 0.000 0.917 121 Q HN 0.605 nan 8.270 nan 0.000 0.443 122 A N 0.025 122.880 122.820 0.059 0.000 2.208 122 A HA 0.035 4.355 4.320 0.000 0.000 0.209 122 A C 0.750 178.359 177.584 0.041 0.000 1.161 122 A CA 0.049 52.114 52.037 0.046 0.000 0.782 122 A CB 0.223 19.245 19.000 0.037 0.000 0.816 122 A HN 0.146 nan 8.150 nan 0.000 0.477 123 I N 1.418 122.017 120.570 0.048 0.000 2.416 123 I HA 0.290 4.460 4.170 0.000 0.000 0.288 123 I C -0.108 176.028 176.117 0.031 0.000 1.051 123 I CA 0.753 62.076 61.300 0.040 0.000 1.375 123 I CB 0.311 38.338 38.000 0.044 0.000 1.407 123 I HN 0.297 nan 8.210 nan 0.000 0.516 124 M N 5.240 124.850 119.600 0.017 0.000 2.484 124 M HA 0.288 4.768 4.480 0.000 0.000 0.289 124 M C -0.331 175.967 176.300 -0.003 0.000 1.206 124 M CA -0.588 54.712 55.300 0.000 0.000 0.892 124 M CB 2.554 35.147 32.600 -0.012 0.000 1.712 124 M HN 0.473 nan 8.290 nan 0.000 0.462 125 D N 0.274 120.667 120.400 -0.012 0.000 3.041 125 D HA -0.116 4.524 4.640 0.000 0.000 0.220 125 D C -0.483 175.816 176.300 -0.001 0.000 1.157 125 D CA 1.155 55.148 54.000 -0.012 0.000 0.876 125 D CB -0.526 40.265 40.800 -0.015 0.000 1.107 125 D HN 0.438 nan 8.370 nan 0.000 0.422 126 K N 0.808 121.211 120.400 0.006 0.000 2.156 126 K HA 0.348 4.668 4.320 0.000 0.000 0.250 126 K C 0.399 177.008 176.600 0.014 0.000 0.955 126 K CA -0.682 55.613 56.287 0.013 0.000 0.855 126 K CB 1.106 33.617 32.500 0.019 0.000 1.101 126 K HN -0.062 nan 8.250 nan 0.000 0.434 127 N N 2.199 120.909 118.700 0.017 0.000 2.458 127 N HA 0.238 4.978 4.740 0.000 0.000 0.270 127 N C -0.259 175.269 175.510 0.030 0.000 1.102 127 N CA 0.046 53.108 53.050 0.020 0.000 0.967 127 N CB 0.732 39.229 38.487 0.017 0.000 1.078 127 N HN 0.368 nan 8.380 nan 0.000 0.471 128 I N 2.408 122.997 120.570 0.031 0.000 2.465 128 I HA 0.394 4.564 4.170 0.000 0.000 0.291 128 I C -0.039 176.108 176.117 0.050 0.000 1.014 128 I CA -0.809 60.517 61.300 0.043 0.000 1.093 128 I CB 2.113 40.132 38.000 0.031 0.000 1.267 128 I HN 0.300 nan 8.210 nan 0.000 0.431 129 I N 6.909 127.527 120.570 0.080 0.000 2.377 129 I HA 0.386 4.556 4.170 0.000 0.000 0.293 129 I C -0.885 175.311 176.117 0.131 0.000 0.987 129 I CA -0.503 60.845 61.300 0.081 0.000 1.185 129 I CB 0.953 38.984 38.000 0.051 0.000 1.341 129 I HN 0.433 nan 8.210 nan 0.000 0.455 130 L N 8.032 129.309 121.223 0.090 0.000 2.260 130 L HA 0.448 4.788 4.340 0.000 0.000 0.289 130 L C -0.353 176.585 176.870 0.114 0.000 1.057 130 L CA -0.521 54.376 54.840 0.096 0.000 0.811 130 L CB 0.534 42.617 42.059 0.040 0.000 1.184 130 L HN 0.540 nan 8.230 nan 0.000 0.429 131 K N 2.792 123.305 120.400 0.188 0.000 2.221 131 K HA 0.828 5.148 4.320 0.000 0.000 0.258 131 K C -0.704 175.993 176.600 0.162 0.000 0.944 131 K CA -0.429 55.942 56.287 0.140 0.000 0.823 131 K CB 2.486 35.020 32.500 0.058 0.000 1.113 131 K HN 0.674 nan 8.250 nan 0.000 0.431 132 A N 2.522 125.447 122.820 0.174 0.000 2.515 132 A HA 0.610 4.931 4.320 0.000 0.000 0.296 132 A C -1.389 176.344 177.584 0.249 0.000 1.094 132 A CA -0.960 51.216 52.037 0.232 0.000 0.718 132 A CB 1.140 20.294 19.000 0.257 0.000 1.307 132 A HN 0.680 nan 8.150 nan 0.000 0.408 133 N N 0.654 119.486 118.700 0.219 0.000 2.417 133 N HA 0.783 5.523 4.740 0.000 0.000 0.274 133 N C -1.135 174.548 175.510 0.289 0.000 0.987 133 N CA -0.057 53.036 53.050 0.072 0.000 0.912 133 N CB 1.097 39.623 38.487 0.064 0.000 1.177 133 N HN 0.605 nan 8.380 nan 0.000 0.490 134 F N -1.397 118.558 119.950 0.009 0.000 2.678 134 F HA 0.673 5.200 4.527 0.001 0.000 0.308 134 F C -0.185 175.693 175.800 0.131 0.000 1.118 134 F CA -1.293 56.779 58.000 0.119 0.000 0.959 134 F CB 0.770 39.804 39.000 0.057 0.000 1.305 134 F HN 0.269 nan 8.300 nan 0.000 0.443 135 S N 1.148 117.014 115.700 0.277 0.000 2.687 135 S HA 0.883 5.353 4.470 0.000 0.000 0.283 135 S C -1.266 173.384 174.600 0.082 0.000 1.170 135 S CA -0.619 57.657 58.200 0.126 0.000 1.008 135 S CB 1.833 65.096 63.200 0.105 0.000 1.026 135 S HN 0.857 nan 8.310 nan 0.000 0.541 136 V N 2.002 121.871 119.914 -0.074 0.000 2.638 136 V HA 0.621 4.741 4.120 0.000 0.000 0.306 136 V C -1.135 174.889 176.094 -0.116 0.000 1.052 136 V CA -0.639 61.583 62.300 -0.130 0.000 0.885 136 V CB 1.601 33.150 31.823 -0.457 0.000 0.999 136 V HN 0.942 nan 8.190 nan 0.000 0.424 137 I N 5.379 125.900 120.570 -0.083 0.000 2.608 137 I HA 0.799 4.969 4.170 0.000 0.000 0.295 137 I C -0.043 176.006 176.117 -0.112 0.000 1.049 137 I CA 0.183 61.336 61.300 -0.245 0.000 1.063 137 I CB 1.164 38.910 38.000 -0.423 0.000 1.248 137 I HN 0.653 nan 8.210 nan 0.000 0.424 138 F N 3.252 123.226 119.950 0.040 0.000 2.187 138 F HA -0.316 4.212 4.527 0.000 0.000 0.326 138 F C 1.187 177.047 175.800 0.100 0.000 0.813 138 F CA 1.337 59.373 58.000 0.061 0.000 0.913 138 F CB -1.501 37.535 39.000 0.060 0.000 4.114 138 F HN 0.615 nan 8.300 nan 0.000 0.139 139 D N 0.120 120.746 120.400 0.377 0.000 2.563 139 D HA 0.229 4.870 4.640 0.000 0.000 0.237 139 D C -0.456 176.119 176.300 0.458 0.000 1.282 139 D CA 0.157 54.379 54.000 0.370 0.000 0.816 139 D CB 0.264 41.215 40.800 0.253 0.000 1.066 139 D HN 0.217 nan 8.370 nan 0.000 0.501 140 R N 0.735 121.454 120.500 0.366 0.000 2.621 140 R HA 0.353 4.693 4.340 0.000 0.000 0.292 140 R C -0.842 175.600 176.300 0.236 0.000 0.969 140 R CA -1.206 55.092 56.100 0.331 0.000 0.887 140 R CB 1.411 31.869 30.300 0.263 0.000 1.180 140 R HN 0.151 nan 8.270 nan 0.000 0.450 141 L N 2.250 123.623 121.223 0.250 0.000 2.559 141 L HA -0.072 4.268 4.340 0.000 0.000 0.282 141 L C 1.283 178.247 176.870 0.157 0.000 1.232 141 L CA 1.212 56.166 54.840 0.190 0.000 0.885 141 L CB 0.288 42.405 42.059 0.097 0.000 1.131 141 L HN 0.795 nan 8.230 nan 0.000 0.498 142 E N 1.746 122.040 120.200 0.158 0.000 2.419 142 E HA 0.146 4.496 4.350 0.000 0.000 0.197 142 E C -0.510 176.162 176.600 0.119 0.000 0.920 142 E CA 0.406 56.872 56.400 0.110 0.000 1.085 142 E CB 0.791 30.520 29.700 0.049 0.000 1.084 142 E HN 0.721 nan 8.360 nan 0.000 0.490 143 T N 1.531 116.186 114.554 0.168 0.000 2.921 143 T HA 0.378 4.728 4.350 0.000 0.000 0.297 143 T C -0.978 173.946 174.700 0.373 0.000 1.013 143 T CA -0.603 61.627 62.100 0.217 0.000 0.990 143 T CB 2.030 70.931 68.868 0.054 0.000 1.023 143 T HN 0.116 nan 8.240 nan 0.000 0.447 144 L N 3.383 124.921 121.223 0.525 0.000 2.326 144 L HA 0.492 4.832 4.340 0.000 0.000 0.278 144 L C 0.214 177.261 176.870 0.293 0.000 1.092 144 L CA 0.024 55.050 54.840 0.309 0.000 0.810 144 L CB 0.415 42.498 42.059 0.041 0.000 1.153 144 L HN 0.654 nan 8.230 nan 0.000 0.439 145 I N 4.279 125.014 120.570 0.276 0.000 2.947 145 I HA 0.314 4.485 4.170 0.000 0.000 0.263 145 I C -0.238 175.976 176.117 0.163 0.000 1.130 145 I CA 0.473 61.904 61.300 0.219 0.000 1.448 145 I CB 0.249 38.411 38.000 0.272 0.000 1.222 145 I HN 0.543 nan 8.210 nan 0.000 0.453 146 L N -0.518 120.803 121.223 0.162 0.000 2.612 146 L HA 0.553 4.894 4.340 0.000 0.000 0.256 146 L C -1.946 174.985 176.870 0.101 0.000 0.949 146 L CA -0.464 54.441 54.840 0.108 0.000 0.867 146 L CB 1.933 44.052 42.059 0.100 0.000 1.417 146 L HN -0.073 nan 8.230 nan 0.000 0.414 147 L N 3.483 124.736 121.223 0.049 0.000 2.410 147 L HA 0.721 5.061 4.340 0.000 0.000 0.270 147 L C -1.164 175.689 176.870 -0.029 0.000 0.983 147 L CA -0.375 54.487 54.840 0.038 0.000 0.822 147 L CB 1.515 43.581 42.059 0.012 0.000 1.285 147 L HN 0.723 nan 8.230 nan 0.000 0.409 148 R N 3.302 123.789 120.500 -0.022 0.000 2.803 148 R HA 0.796 5.136 4.340 0.000 0.000 0.276 148 R C -0.922 175.242 176.300 -0.226 0.000 0.978 148 R CA -0.782 55.154 56.100 -0.273 0.000 0.939 148 R CB 2.115 32.100 30.300 -0.525 0.000 1.179 148 R HN 0.717 nan 8.270 nan 0.000 0.472 149 A N 2.432 125.006 122.820 -0.410 0.000 2.301 149 A HA 0.693 5.013 4.320 0.000 0.000 0.312 149 A C -1.118 176.216 177.584 -0.418 0.000 1.182 149 A CA -0.248 51.653 52.037 -0.228 0.000 0.826 149 A CB 0.322 19.225 19.000 -0.162 0.000 1.134 149 A HN 0.544 nan 8.150 nan 0.000 0.501 150 F N 0.718 120.616 119.950 -0.086 0.000 2.547 150 F HA 0.430 4.957 4.527 0.000 0.000 0.316 150 F C 1.084 176.861 175.800 -0.038 0.000 1.121 150 F CA -0.210 57.747 58.000 -0.072 0.000 0.911 150 F CB 2.394 41.357 39.000 -0.062 0.000 1.179 150 F HN 0.732 nan 8.300 nan 0.000 0.443 151 T N -1.681 112.946 114.554 0.122 0.000 2.766 151 T HA 0.131 4.481 4.350 0.000 0.000 0.295 151 T C 1.073 175.830 174.700 0.094 0.000 1.024 151 T CA -0.457 61.693 62.100 0.083 0.000 1.018 151 T CB 0.771 69.672 68.868 0.055 0.000 1.002 151 T HN 0.751 nan 8.240 nan 0.000 0.532 152 E N 0.141 120.376 120.200 0.058 0.000 2.209 152 E HA -0.159 4.191 4.350 0.000 0.000 0.196 152 E C 1.525 178.148 176.600 0.039 0.000 0.993 152 E CA 1.204 57.628 56.400 0.040 0.000 0.819 152 E CB -0.020 29.695 29.700 0.026 0.000 0.745 152 E HN 0.678 nan 8.360 nan 0.000 0.477 153 E N -1.220 119.009 120.200 0.050 0.000 2.465 153 E HA 0.098 4.448 4.350 0.000 0.000 0.191 153 E C 0.732 177.374 176.600 0.069 0.000 1.053 153 E CA 0.484 56.912 56.400 0.047 0.000 0.869 153 E CB 0.832 30.558 29.700 0.043 0.000 0.977 153 E HN 0.322 nan 8.360 nan 0.000 0.483 154 G N 0.089 108.955 108.800 0.109 0.000 2.136 154 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 154 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 154 G C 0.353 175.397 174.900 0.241 0.000 0.989 154 G CA 0.039 45.252 45.100 0.189 0.000 0.682 154 G HN 0.497 nan 8.290 nan 0.000 0.522 155 A N -0.265 122.642 122.820 0.146 0.000 2.354 155 A HA 0.762 5.082 4.320 0.000 0.000 0.269 155 A C 0.454 178.013 177.584 -0.042 0.000 1.109 155 A CA -0.289 51.792 52.037 0.074 0.000 0.800 155 A CB 0.505 19.540 19.000 0.058 0.000 1.045 155 A HN 0.728 nan 8.150 nan 0.000 0.489 156 I N 2.393 122.861 120.570 -0.171 0.000 2.365 156 I HA 0.311 4.481 4.170 0.000 0.000 0.291 156 I C 0.709 176.657 176.117 -0.282 0.000 1.004 156 I CA -0.139 60.848 61.300 -0.521 0.000 1.311 156 I CB 1.716 39.249 38.000 -0.777 0.000 1.401 156 I HN 0.533 nan 8.210 nan 0.000 0.491 157 V N 1.799 121.510 119.914 -0.339 0.000 3.392 157 V HA 0.649 4.769 4.120 0.000 0.000 0.294 157 V C 0.281 176.340 176.094 -0.058 0.000 1.561 157 V CA -0.012 62.259 62.300 -0.049 0.000 1.056 157 V CB 0.048 31.868 31.823 -0.006 0.000 0.882 157 V HN 0.824 nan 8.190 nan 0.000 0.440 158 G N -0.225 108.335 108.800 -0.400 0.000 2.576 158 G HA2 0.660 4.620 3.960 0.000 0.000 0.290 158 G HA3 0.660 4.620 3.960 0.000 0.000 0.290 158 G C -2.002 172.637 174.900 -0.436 0.000 1.442 158 G CA -0.186 44.771 45.100 -0.239 0.000 0.792 158 G HN 0.350 nan 8.290 nan 0.000 0.491 159 E N -0.731 119.373 120.200 -0.160 0.000 2.378 159 E HA 0.500 4.850 4.350 0.000 0.000 0.283 159 E C -1.689 174.896 176.600 -0.024 0.000 0.979 159 E CA -0.703 55.614 56.400 -0.139 0.000 0.795 159 E CB 2.187 31.851 29.700 -0.059 0.000 1.221 159 E HN 0.460 nan 8.360 nan 0.000 0.428 160 I N 2.956 123.507 120.570 -0.032 0.000 2.465 160 I HA 0.479 4.649 4.170 0.000 0.000 0.291 160 I C -0.586 175.527 176.117 -0.007 0.000 1.014 160 I CA -0.515 60.775 61.300 -0.018 0.000 1.093 160 I CB 1.907 39.884 38.000 -0.040 0.000 1.267 160 I HN 0.569 nan 8.210 nan 0.000 0.431 161 S N 5.426 121.126 115.700 -0.000 0.000 2.570 161 S HA 0.669 5.139 4.470 0.000 0.000 0.270 161 S C -3.128 171.474 174.600 0.003 0.000 1.149 161 S CA -1.533 56.678 58.200 0.018 0.000 0.837 161 S CB 2.239 65.472 63.200 0.055 0.000 1.124 161 S HN 0.140 nan 8.310 nan 0.000 0.465 162 P HA 0.378 nan 4.420 nan 0.000 0.275 162 P C -0.945 176.389 177.300 0.056 0.000 1.228 162 P CA -0.398 62.738 63.100 0.059 0.000 0.786 162 P CB 0.299 32.077 31.700 0.131 0.000 0.927 163 L N 5.591 126.846 121.223 0.054 0.000 2.331 163 L HA 0.237 4.577 4.340 0.000 0.000 0.278 163 L C -1.133 175.765 176.870 0.046 0.000 1.106 163 L CA -1.464 53.403 54.840 0.044 0.000 0.824 163 L CB 0.554 42.634 42.059 0.035 0.000 1.142 163 L HN 0.347 nan 8.230 nan 0.000 0.443 164 P HA -0.162 nan 4.420 nan 0.000 0.219 164 P C 1.105 178.421 177.300 0.027 0.000 1.146 164 P CA 0.858 63.977 63.100 0.033 0.000 0.808 164 P CB 0.229 31.946 31.700 0.027 0.000 0.779 165 S N -1.378 114.337 115.700 0.025 0.000 2.685 165 S HA 0.201 4.671 4.470 0.000 0.000 0.240 165 S C 0.092 174.706 174.600 0.023 0.000 0.967 165 S CA -0.429 57.782 58.200 0.020 0.000 1.009 165 S CB -1.172 62.037 63.200 0.016 0.000 0.776 165 S HN -0.072 nan 8.310 nan 0.000 0.467 166 L N 1.562 122.804 121.223 0.030 0.000 2.431 166 L HA 0.564 4.904 4.340 0.000 0.000 0.266 166 L C -2.290 174.601 176.870 0.034 0.000 0.978 166 L CA -2.136 52.724 54.840 0.034 0.000 0.822 166 L CB 2.002 44.088 42.059 0.045 0.000 1.310 166 L HN 0.098 nan 8.230 nan 0.000 0.409 167 P HA 0.087 nan 4.420 nan 0.000 0.272 167 P C 0.135 177.448 177.300 0.023 0.000 1.243 167 P CA -0.271 62.837 63.100 0.013 0.000 0.803 167 P CB 0.338 32.042 31.700 0.007 0.000 0.974 168 G N -0.616 108.177 108.800 -0.011 0.000 2.631 168 G HA2 0.247 4.207 3.960 0.000 0.000 0.271 168 G HA3 0.247 4.207 3.960 0.000 0.000 0.271 168 G C -0.252 174.636 174.900 -0.021 0.000 1.302 168 G CA -0.305 44.765 45.100 -0.050 0.000 1.002 168 G HN 0.759 nan 8.290 nan 0.000 0.519 169 H N -2.541 116.541 119.070 0.020 0.000 2.754 169 H HA 0.682 5.238 4.556 -0.000 0.000 0.352 169 H C -0.134 175.209 175.328 0.025 0.000 1.213 169 H CA -0.151 55.910 56.048 0.021 0.000 1.244 169 H CB 0.908 30.683 29.762 0.023 0.000 1.843 169 H HN 0.613 nan 8.280 nan 0.000 0.587 170 T N -3.284 111.368 114.554 0.163 0.000 2.936 170 T HA 0.519 4.869 4.350 0.000 0.000 0.282 170 T C 1.396 176.219 174.700 0.204 0.000 1.003 170 T CA -0.349 61.822 62.100 0.117 0.000 1.005 170 T CB 1.449 70.365 68.868 0.081 0.000 1.097 170 T HN 0.748 nan 8.240 nan 0.000 0.532 171 A N -0.179 122.726 122.820 0.141 0.000 1.972 171 A HA -0.052 4.268 4.320 0.000 0.000 0.219 171 A C 2.211 179.845 177.584 0.083 0.000 1.169 171 A CA 1.773 53.885 52.037 0.125 0.000 0.635 171 A CB -1.073 17.991 19.000 0.106 0.000 0.810 171 A HN 1.016 nan 8.150 nan 0.000 0.446 172 E N -0.169 120.074 120.200 0.072 0.000 2.106 172 E HA -0.202 4.148 4.350 0.000 0.000 0.192 172 E C 1.149 177.772 176.600 0.038 0.000 0.984 172 E CA 1.145 57.573 56.400 0.046 0.000 0.806 172 E CB -0.075 29.650 29.700 0.042 0.000 0.750 172 E HN 0.552 nan 8.360 nan 0.000 0.458 173 D N -0.035 120.400 120.400 0.058 0.000 2.144 173 D HA -0.149 4.491 4.640 0.000 0.000 0.199 173 D C 2.043 178.336 176.300 -0.012 0.000 0.984 173 D CA 1.007 55.029 54.000 0.035 0.000 0.834 173 D CB -0.065 40.779 40.800 0.074 0.000 0.955 173 D HN 0.131 nan 8.370 nan 0.000 0.465 174 V N 1.275 121.183 119.914 -0.009 0.000 2.261 174 V HA -0.262 3.858 4.120 0.000 0.000 0.246 174 V C 2.354 178.418 176.094 -0.051 0.000 1.047 174 V CA 1.645 63.907 62.300 -0.064 0.000 1.015 174 V CB -0.489 31.304 31.823 -0.050 0.000 0.642 174 V HN 0.110 nan 8.190 nan 0.000 0.446 175 K N 0.492 120.876 120.400 -0.028 0.000 2.089 175 K HA -0.243 4.078 4.320 0.000 0.000 0.210 175 K C 2.039 178.627 176.600 -0.021 0.000 1.048 175 K CA 2.052 58.324 56.287 -0.024 0.000 0.926 175 K CB -0.371 32.125 32.500 -0.006 0.000 0.714 175 K HN 0.404 nan 8.250 nan 0.000 0.448 176 N N 0.151 118.842 118.700 -0.015 0.000 2.188 176 N HA -0.088 4.652 4.740 0.000 0.000 0.184 176 N C 1.597 177.095 175.510 -0.020 0.000 1.018 176 N CA 1.393 54.435 53.050 -0.013 0.000 0.858 176 N CB -0.258 38.224 38.487 -0.007 0.000 0.989 176 N HN 0.237 nan 8.380 nan 0.000 0.426 177 A N 0.318 123.119 122.820 -0.031 0.000 1.930 177 A HA 0.018 4.338 4.320 0.000 0.000 0.215 177 A C 2.419 179.984 177.584 -0.032 0.000 1.176 177 A CA 0.770 52.787 52.037 -0.034 0.000 0.632 177 A CB -0.578 18.391 19.000 -0.051 0.000 0.819 177 A HN 0.071 nan 8.150 nan 0.000 0.445 178 V N 0.191 120.082 119.914 -0.038 0.000 2.287 178 V HA -0.218 3.902 4.120 0.000 0.000 0.248 178 V C 2.844 178.926 176.094 -0.019 0.000 1.053 178 V CA 2.026 64.305 62.300 -0.035 0.000 1.027 178 V CB -1.512 30.281 31.823 -0.050 0.000 0.646 178 V HN 0.591 nan 8.190 nan 0.000 0.447 179 G N -0.179 108.611 108.800 -0.017 0.000 2.491 179 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 179 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 179 G C 1.695 176.593 174.900 -0.004 0.000 1.180 179 G CA 1.356 46.451 45.100 -0.008 0.000 0.774 179 G HN 0.377 nan 8.290 nan 0.000 0.562 180 V N 0.709 120.617 119.914 -0.009 0.000 2.332 180 V HA -0.156 3.964 4.120 0.000 0.000 0.248 180 V C 2.698 178.791 176.094 -0.001 0.000 1.055 180 V CA 1.803 64.098 62.300 -0.009 0.000 1.038 180 V CB -0.449 31.366 31.823 -0.014 0.000 0.651 180 V HN 0.382 nan 8.190 nan 0.000 0.450 181 L N -0.102 121.121 121.223 -0.002 0.000 2.027 181 L HA -0.090 4.250 4.340 0.000 0.000 0.206 181 L C 2.182 179.062 176.870 0.017 0.000 1.074 181 L CA 1.814 56.657 54.840 0.006 0.000 0.745 181 L CB -0.538 41.518 42.059 -0.004 0.000 0.898 181 L HN 0.207 nan 8.230 nan 0.000 0.433 182 I N -0.149 120.429 120.570 0.014 0.000 2.151 182 I HA -0.280 3.890 4.170 0.000 0.000 0.243 182 I C 2.517 178.659 176.117 0.041 0.000 1.080 182 I CA 1.430 62.744 61.300 0.023 0.000 1.339 182 I CB -1.276 36.732 38.000 0.014 0.000 1.039 182 I HN 0.475 nan 8.210 nan 0.000 0.409 183 G N 0.669 109.492 108.800 0.038 0.000 2.553 183 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 183 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 183 G C 1.700 176.653 174.900 0.089 0.000 1.195 183 G CA 1.027 46.160 45.100 0.056 0.000 0.779 183 G HN 0.506 nan 8.290 nan 0.000 0.577 184 G N 0.563 109.401 108.800 0.062 0.000 2.442 184 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 184 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 184 G C 1.837 176.821 174.900 0.141 0.000 1.141 184 G CA 0.811 45.963 45.100 0.086 0.000 0.763 184 G HN 0.432 nan 8.290 nan 0.000 0.554 185 L N -0.129 121.152 121.223 0.098 0.000 2.141 185 L HA -0.011 4.329 4.340 0.000 0.000 0.209 185 L C 2.799 179.729 176.870 0.099 0.000 1.094 185 L CA 1.051 55.944 54.840 0.087 0.000 0.763 185 L CB -0.300 41.790 42.059 0.052 0.000 0.908 185 L HN 0.286 nan 8.230 nan 0.000 0.437 186 E N -0.806 119.460 120.200 0.110 0.000 2.208 186 E HA -0.226 4.124 4.350 0.000 0.000 0.193 186 E C 1.894 178.583 176.600 0.147 0.000 0.988 186 E CA 0.634 57.094 56.400 0.101 0.000 0.828 186 E CB -0.114 29.636 29.700 0.084 0.000 0.763 186 E HN 0.551 nan 8.360 nan 0.000 0.478 187 W N 1.775 123.077 121.300 0.004 0.000 2.374 187 W HA -0.096 4.564 4.660 0.001 0.000 0.288 187 W C 0.516 177.038 176.519 0.005 0.000 1.218 187 W CA 0.800 58.148 57.345 0.004 0.000 1.245 187 W CB 0.129 29.592 29.460 0.004 0.000 1.126 187 W HN -0.008 nan 8.180 nan 0.000 0.545 188 N N 1.418 120.150 118.700 0.052 0.000 2.327 188 N HA -0.020 4.720 4.740 0.000 0.000 0.231 188 N C -0.445 175.023 175.510 -0.069 0.000 1.130 188 N CA 0.800 53.815 53.050 -0.059 0.000 0.845 188 N CB -0.441 38.080 38.487 0.057 0.000 1.073 188 N HN 0.161 nan 8.380 nan 0.000 0.496 189 D N -0.534 119.819 120.400 -0.079 0.000 3.090 189 D HA -0.144 4.497 4.640 0.000 0.000 0.215 189 D C -0.561 175.724 176.300 -0.026 0.000 1.140 189 D CA 0.598 54.557 54.000 -0.069 0.000 0.937 189 D CB -1.193 39.553 40.800 -0.090 0.000 1.108 189 D HN 0.347 nan 8.370 nan 0.000 0.420 190 N N 0.696 119.396 118.700 -0.000 0.000 2.524 190 N HA 0.226 4.966 4.740 0.000 0.000 0.283 190 N C -0.075 175.443 175.510 0.013 0.000 1.142 190 N CA 0.300 53.356 53.050 0.011 0.000 0.984 190 N CB 1.184 39.685 38.487 0.024 0.000 1.155 190 N HN -0.093 nan 8.380 nan 0.000 0.467 191 T N 1.028 115.588 114.554 0.011 0.000 2.733 191 T HA 0.324 4.674 4.350 0.000 0.000 0.294 191 T C 0.102 174.812 174.700 0.017 0.000 0.956 191 T CA -0.486 61.621 62.100 0.012 0.000 0.987 191 T CB 0.701 69.573 68.868 0.007 0.000 0.920 191 T HN 0.069 nan 8.240 nan 0.000 0.470 192 V N 5.959 125.884 119.914 0.019 0.000 2.357 192 V HA 0.521 4.641 4.120 0.000 0.000 0.284 192 V C 0.352 176.456 176.094 0.018 0.000 1.018 192 V CA -0.989 61.323 62.300 0.021 0.000 0.841 192 V CB 0.991 32.827 31.823 0.023 0.000 0.991 192 V HN 0.829 nan 8.190 nan 0.000 0.437 193 R N 3.905 124.417 120.500 0.020 0.000 2.828 193 R HA 0.914 5.254 4.340 0.000 0.000 0.264 193 R C -0.827 175.486 176.300 0.021 0.000 1.022 193 R CA -0.735 55.375 56.100 0.017 0.000 1.021 193 R CB 2.080 32.388 30.300 0.013 0.000 1.163 193 R HN 0.470 nan 8.270 nan 0.000 0.494 194 V N -1.158 118.766 119.914 0.017 0.000 2.881 194 V HA 0.537 4.658 4.120 0.000 0.000 0.316 194 V C 0.423 176.533 176.094 0.027 0.000 1.070 194 V CA -0.886 61.426 62.300 0.021 0.000 0.976 194 V CB 1.579 33.407 31.823 0.007 0.000 1.038 194 V HN 1.029 nan 8.190 nan 0.000 0.446 195 S N 1.611 117.337 115.700 0.042 0.000 2.596 195 S HA 0.175 4.645 4.470 0.000 0.000 0.260 195 S C 0.862 175.497 174.600 0.057 0.000 1.336 195 S CA 0.306 58.535 58.200 0.049 0.000 0.993 195 S CB 0.303 63.547 63.200 0.073 0.000 0.923 195 S HN 0.860 nan 8.310 nan 0.000 0.567 196 E N 0.790 121.020 120.200 0.051 0.000 2.085 196 E HA -0.155 4.195 4.350 0.000 0.000 0.194 196 E C 1.948 178.607 176.600 0.099 0.000 0.994 196 E CA 1.758 58.187 56.400 0.049 0.000 0.801 196 E CB -0.828 28.893 29.700 0.035 0.000 0.743 196 E HN 0.770 nan 8.360 nan 0.000 0.453 197 T N 1.727 116.390 114.554 0.182 0.000 2.708 197 T HA -0.096 4.254 4.350 0.000 0.000 0.266 197 T C 2.044 177.035 174.700 0.485 0.000 1.037 197 T CA 0.803 63.134 62.100 0.384 0.000 1.146 197 T CB -0.190 68.904 68.868 0.377 0.000 0.865 197 T HN 0.051 nan 8.240 nan 0.000 0.435 198 L N 0.710 122.093 121.223 0.267 0.000 2.046 198 L HA -0.135 4.205 4.340 0.000 0.000 0.208 198 L C 2.850 179.737 176.870 0.029 0.000 1.077 198 L CA 1.396 56.263 54.840 0.045 0.000 0.747 198 L CB -0.475 41.562 42.059 -0.036 0.000 0.896 198 L HN 0.302 nan 8.230 nan 0.000 0.432 199 Q N -0.029 119.787 119.800 0.026 0.000 2.030 199 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 199 Q C 2.411 178.370 176.000 -0.069 0.000 0.986 199 Q CA 1.787 57.580 55.803 -0.018 0.000 0.843 199 Q CB -0.068 28.660 28.738 -0.017 0.000 0.904 199 Q HN 0.287 nan 8.270 nan 0.000 0.420 200 R N -1.062 119.364 120.500 -0.123 0.000 2.103 200 R HA -0.177 4.163 4.340 0.000 0.000 0.242 200 R C 1.348 177.340 176.300 -0.513 0.000 1.142 200 R CA 1.954 57.811 56.100 -0.404 0.000 0.960 200 R CB -0.039 29.882 30.300 -0.631 0.000 0.858 200 R HN 0.300 nan 8.270 nan 0.000 0.439 201 F N -1.433 118.557 119.950 0.067 0.000 2.727 201 F HA 0.389 4.916 4.527 -0.000 0.000 0.302 201 F C 0.853 176.631 175.800 -0.036 0.000 1.107 201 F CA -0.163 57.873 58.000 0.061 0.000 1.277 201 F CB 0.272 39.395 39.000 0.204 0.000 1.079 201 F HN -0.009 nan 8.300 nan 0.000 0.594 202 A N 0.000 122.844 122.820 0.040 0.000 2.254 202 A HA 0.000 4.320 4.320 0.000 0.000 0.244 202 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 202 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 202 A HN 0.000 nan 8.150 nan 0.000 0.486