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 3cnb_1_C DATA FIRST_RESID 65 DATA SEQUENCE DFSILIIEDD KEFADMLTQF LENLFPYAKI KIAYNPFDAG DLLHTVKPDV DATA SEQUENCE VMLDLMMVGM DGFSICHRIK STPATANIIV IAMTGALTDD NVSRIVALGA DATA SEQUENCE ETCFGKPLNF TLLEKTIKQL VEQ 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 65 D HA 0.000 nan 4.640 nan 0.000 0.175 65 D C 0.000 176.386 176.300 0.143 0.000 2.045 65 D CA 0.000 54.047 54.000 0.078 0.000 0.868 65 D CB 0.000 40.818 40.800 0.029 0.000 0.688 66 F N 1.538 121.472 119.950 -0.028 0.000 2.547 66 F HA 0.644 5.171 4.527 -0.000 0.000 0.316 66 F C -0.665 175.102 175.800 -0.054 0.000 1.121 66 F CA -0.308 57.655 58.000 -0.062 0.000 0.911 66 F CB 1.835 40.769 39.000 -0.110 0.000 1.179 66 F HN 0.110 nan 8.300 nan 0.000 0.443 67 S N 6.303 121.711 115.700 -0.486 0.000 2.647 67 S HA 0.691 5.161 4.470 -0.000 0.000 0.300 67 S C -0.964 173.424 174.600 -0.352 0.000 1.129 67 S CA -0.500 57.531 58.200 -0.283 0.000 1.029 67 S CB 0.747 63.820 63.200 -0.212 0.000 1.007 67 S HN 0.499 nan 8.310 nan 0.000 0.484 68 I N 4.369 124.843 120.570 -0.160 0.000 2.406 68 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 68 I C -0.881 175.185 176.117 -0.086 0.000 0.999 68 I CA -0.893 60.339 61.300 -0.113 0.000 1.124 68 I CB 1.773 39.772 38.000 -0.003 0.000 1.289 68 I HN 0.393 nan 8.210 nan 0.000 0.441 69 L N 8.216 129.380 121.223 -0.098 0.000 2.296 69 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 69 L C -0.759 176.064 176.870 -0.077 0.000 1.023 69 L CA -0.020 54.766 54.840 -0.090 0.000 0.812 69 L CB 1.039 43.036 42.059 -0.102 0.000 1.223 69 L HN 0.404 nan 8.230 nan 0.000 0.421 70 I N 6.552 127.073 120.570 -0.082 0.000 2.321 70 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 70 I C -0.409 175.652 176.117 -0.093 0.000 0.998 70 I CA -0.260 60.995 61.300 -0.075 0.000 1.227 70 I CB 1.147 39.101 38.000 -0.077 0.000 1.368 70 I HN 0.510 nan 8.210 nan 0.000 0.466 71 I N 6.360 126.895 120.570 -0.058 0.000 2.347 71 I HA 0.318 4.488 4.170 -0.000 0.000 0.283 71 I C -0.374 175.741 176.117 -0.004 0.000 1.058 71 I CA -0.141 61.131 61.300 -0.046 0.000 1.202 71 I CB 0.769 38.746 38.000 -0.039 0.000 1.386 71 I HN 0.529 nan 8.210 nan 0.000 0.475 72 E N 4.740 124.942 120.200 0.004 0.000 2.307 72 E HA 0.141 4.491 4.350 -0.000 0.000 0.280 72 E C -0.205 176.474 176.600 0.133 0.000 0.900 72 E CA -0.517 55.932 56.400 0.082 0.000 0.790 72 E CB 1.144 30.927 29.700 0.138 0.000 1.261 72 E HN 0.505 nan 8.360 nan 0.000 0.405 73 D N 2.307 122.795 120.400 0.147 0.000 2.323 73 D HA -0.076 4.564 4.640 -0.000 0.000 0.209 73 D C 0.052 176.472 176.300 0.199 0.000 0.973 73 D CA 0.031 54.143 54.000 0.188 0.000 0.874 73 D CB 0.145 41.021 40.800 0.127 0.000 0.930 73 D HN 0.337 nan 8.370 nan 0.000 0.521 74 D N 1.477 121.987 120.400 0.184 0.000 2.348 74 D HA -0.026 4.614 4.640 -0.000 0.000 0.259 74 D C 1.129 177.586 176.300 0.260 0.000 1.296 74 D CA -0.000 54.112 54.000 0.188 0.000 0.931 74 D CB 0.893 41.796 40.800 0.173 0.000 1.067 74 D HN 0.087 nan 8.370 nan 0.000 0.503 75 K N 3.200 123.732 120.400 0.220 0.000 2.026 75 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 75 K C 1.370 178.101 176.600 0.219 0.000 1.048 75 K CA 1.033 57.472 56.287 0.252 0.000 0.929 75 K CB 0.239 32.754 32.500 0.025 0.000 0.713 75 K HN 0.448 nan 8.250 nan 0.000 0.439 76 E N -0.411 119.888 120.200 0.165 0.000 2.077 76 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 76 E C 1.871 178.580 176.600 0.181 0.000 0.989 76 E CA 1.283 57.770 56.400 0.145 0.000 0.800 76 E CB -0.174 29.600 29.700 0.123 0.000 0.746 76 E HN 0.299 nan 8.360 nan 0.000 0.452 77 F N 1.263 121.264 119.950 0.085 0.000 2.186 77 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 77 F C 2.180 178.038 175.800 0.097 0.000 1.090 77 F CA 1.195 59.247 58.000 0.086 0.000 1.307 77 F CB -0.234 38.808 39.000 0.070 0.000 1.019 77 F HN -0.078 nan 8.300 nan 0.000 0.489 78 A N 0.014 122.903 122.820 0.116 0.000 1.933 78 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 78 A C 1.946 179.523 177.584 -0.011 0.000 1.175 78 A CA 2.034 54.084 52.037 0.021 0.000 0.628 78 A CB -0.887 18.181 19.000 0.113 0.000 0.814 78 A HN 0.436 nan 8.150 nan 0.000 0.444 79 D N -0.811 119.622 120.400 0.055 0.000 2.149 79 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 79 D C 1.923 178.215 176.300 -0.013 0.000 0.972 79 D CA 1.342 55.368 54.000 0.044 0.000 0.835 79 D CB -0.410 40.436 40.800 0.077 0.000 0.966 79 D HN 0.548 nan 8.370 nan 0.000 0.476 80 M N 0.355 119.922 119.600 -0.054 0.000 2.065 80 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 80 M C 2.072 178.308 176.300 -0.107 0.000 1.069 80 M CA 1.325 56.565 55.300 -0.099 0.000 1.110 80 M CB -0.050 32.481 32.600 -0.115 0.000 1.328 80 M HN 0.040 nan 8.290 nan 0.000 0.405 81 L N 0.235 121.331 121.223 -0.211 0.000 2.046 81 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 81 L C 2.119 179.024 176.870 0.060 0.000 1.077 81 L CA 2.203 56.980 54.840 -0.104 0.000 0.747 81 L CB -1.042 40.810 42.059 -0.346 0.000 0.896 81 L HN 0.346 nan 8.230 nan 0.000 0.432 82 T N -0.880 113.678 114.554 0.006 0.000 2.737 82 T HA -0.200 4.150 4.350 -0.000 0.000 0.265 82 T C 1.813 176.540 174.700 0.045 0.000 1.038 82 T CA 1.595 63.715 62.100 0.034 0.000 1.144 82 T CB -0.166 68.709 68.868 0.011 0.000 0.866 82 T HN 0.447 nan 8.240 nan 0.000 0.434 83 Q N -0.173 119.644 119.800 0.028 0.000 2.045 83 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 83 Q C 2.075 178.085 176.000 0.017 0.000 0.991 83 Q CA 1.838 57.647 55.803 0.009 0.000 0.851 83 Q CB -0.404 28.329 28.738 -0.008 0.000 0.911 83 Q HN 0.524 nan 8.270 nan 0.000 0.418 84 F N 1.086 120.976 119.950 -0.100 0.000 2.091 84 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 84 F C 1.825 177.606 175.800 -0.032 0.000 1.103 84 F CA 1.482 59.421 58.000 -0.102 0.000 1.228 84 F CB -0.203 38.733 39.000 -0.105 0.000 0.984 84 F HN -0.013 nan 8.300 nan 0.000 0.477 85 L N -0.243 121.020 121.223 0.067 0.000 2.109 85 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 85 L C 2.375 179.264 176.870 0.032 0.000 1.086 85 L CA 1.446 56.327 54.840 0.068 0.000 0.760 85 L CB -0.731 41.466 42.059 0.229 0.000 0.910 85 L HN 0.199 nan 8.230 nan 0.000 0.437 86 E N 0.057 120.257 120.200 -0.001 0.000 2.106 86 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 86 E C 1.831 178.365 176.600 -0.110 0.000 0.984 86 E CA 0.907 57.295 56.400 -0.021 0.000 0.806 86 E CB 0.016 29.706 29.700 -0.016 0.000 0.750 86 E HN 0.453 nan 8.360 nan 0.000 0.458 87 N N 0.646 119.242 118.700 -0.173 0.000 2.188 87 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 87 N C 1.792 177.095 175.510 -0.344 0.000 1.018 87 N CA 0.723 53.637 53.050 -0.226 0.000 0.858 87 N CB -0.121 38.243 38.487 -0.206 0.000 0.989 87 N HN 0.131 nan 8.380 nan 0.000 0.426 88 L N -1.076 119.827 121.223 -0.534 0.000 2.044 88 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 88 L C -0.166 176.149 176.870 -0.926 0.000 1.075 88 L CA 0.931 55.247 54.840 -0.872 0.000 0.747 88 L CB -0.067 41.199 42.059 -1.323 0.000 0.903 88 L HN 0.042 nan 8.230 nan 0.000 0.435 89 F N -0.927 118.937 119.950 -0.142 0.000 2.564 89 F HA 0.315 4.842 4.527 0.000 0.000 0.368 89 F C -1.861 173.901 175.800 -0.062 0.000 1.127 89 F CA -1.723 56.234 58.000 -0.071 0.000 1.170 89 F CB 0.409 39.376 39.000 -0.054 0.000 1.397 89 F HN -0.181 nan 8.300 nan 0.000 0.493 90 P HA -0.064 nan 4.420 nan 0.000 0.233 90 P C 0.634 177.785 177.300 -0.248 0.000 1.167 90 P CA 1.183 64.173 63.100 -0.183 0.000 0.770 90 P CB -0.011 31.486 31.700 -0.339 0.000 0.837 91 Y N -0.665 119.680 120.300 0.075 0.000 2.481 91 Y HA 0.397 4.947 4.550 -0.000 0.000 0.258 91 Y C 1.479 177.432 175.900 0.088 0.000 1.103 91 Y CA -0.444 57.697 58.100 0.068 0.000 1.287 91 Y CB -0.555 37.940 38.460 0.058 0.000 1.108 91 Y HN -0.176 nan 8.280 nan 0.000 0.529 92 A N 1.376 124.346 122.820 0.250 0.000 2.407 92 A HA 0.199 4.519 4.320 -0.000 0.000 0.248 92 A C 0.229 177.898 177.584 0.141 0.000 1.082 92 A CA -0.530 51.639 52.037 0.220 0.000 0.785 92 A CB 0.165 19.315 19.000 0.250 0.000 1.020 92 A HN 0.240 nan 8.150 nan 0.000 0.489 93 K N 2.795 123.256 120.400 0.103 0.000 2.284 93 K HA 0.359 4.679 4.320 -0.000 0.000 0.287 93 K C -0.999 175.620 176.600 0.031 0.000 1.081 93 K CA -0.272 56.045 56.287 0.050 0.000 0.910 93 K CB 0.147 32.659 32.500 0.021 0.000 1.088 93 K HN 0.547 nan 8.250 nan 0.000 0.478 94 I N 5.324 125.912 120.570 0.031 0.000 2.355 94 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 94 I C -0.281 175.830 176.117 -0.009 0.000 0.999 94 I CA -0.845 60.465 61.300 0.017 0.000 1.163 94 I CB 1.085 39.109 38.000 0.040 0.000 1.316 94 I HN 0.472 nan 8.210 nan 0.000 0.454 95 K N 6.753 127.132 120.400 -0.035 0.000 2.259 95 K HA 0.688 5.008 4.320 -0.000 0.000 0.249 95 K C -0.580 175.960 176.600 -0.100 0.000 0.942 95 K CA -0.710 55.545 56.287 -0.054 0.000 0.816 95 K CB 3.010 35.481 32.500 -0.048 0.000 1.155 95 K HN 0.474 nan 8.250 nan 0.000 0.428 96 I N 1.115 121.589 120.570 -0.160 0.000 2.493 96 I HA 0.424 4.594 4.170 -0.000 0.000 0.298 96 I C -0.251 175.656 176.117 -0.351 0.000 0.998 96 I CA -1.089 60.025 61.300 -0.311 0.000 1.137 96 I CB 2.026 39.702 38.000 -0.541 0.000 1.310 96 I HN 0.511 nan 8.210 nan 0.000 0.445 97 A N 4.882 127.520 122.820 -0.304 0.000 2.273 97 A HA 0.524 4.844 4.320 -0.000 0.000 0.315 97 A C -0.613 176.862 177.584 -0.182 0.000 1.256 97 A CA -0.353 51.573 52.037 -0.186 0.000 0.851 97 A CB 0.202 19.152 19.000 -0.082 0.000 1.172 97 A HN 0.726 nan 8.150 nan 0.000 0.508 98 Y N 1.450 121.781 120.300 0.052 0.000 2.500 98 Y HA 0.079 4.629 4.550 -0.000 0.000 0.270 98 Y C 0.869 176.804 175.900 0.059 0.000 1.134 98 Y CA 0.651 58.784 58.100 0.055 0.000 1.293 98 Y CB 0.116 38.607 38.460 0.053 0.000 1.063 98 Y HN 0.870 nan 8.280 nan 0.000 0.534 99 N N -2.548 116.271 118.700 0.197 0.000 2.357 99 N HA 0.328 5.068 4.740 -0.000 0.000 0.284 99 N C -2.732 172.856 175.510 0.130 0.000 1.236 99 N CA -2.166 50.981 53.050 0.161 0.000 0.774 99 N CB 1.574 40.166 38.487 0.174 0.000 1.534 99 N HN -0.405 nan 8.380 nan 0.000 0.478 100 P HA -0.096 nan 4.420 nan 0.000 0.216 100 P C 0.770 178.132 177.300 0.103 0.000 1.150 100 P CA 0.953 64.111 63.100 0.097 0.000 0.837 100 P CB 0.005 31.765 31.700 0.100 0.000 0.786 101 F N 0.993 120.968 119.950 0.041 0.000 2.102 101 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 101 F C 1.696 177.520 175.800 0.040 0.000 1.105 101 F CA 1.713 59.736 58.000 0.039 0.000 1.239 101 F CB -0.636 38.386 39.000 0.037 0.000 0.991 101 F HN -0.189 nan 8.300 nan 0.000 0.474 102 D N 0.583 121.074 120.400 0.153 0.000 2.144 102 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 102 D C 2.400 178.664 176.300 -0.060 0.000 0.984 102 D CA 1.358 55.395 54.000 0.061 0.000 0.834 102 D CB -0.753 40.137 40.800 0.150 0.000 0.955 102 D HN 0.391 nan 8.370 nan 0.000 0.465 103 A N 0.889 123.683 122.820 -0.044 0.000 1.873 103 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 103 A C 2.428 179.943 177.584 -0.114 0.000 1.193 103 A CA 2.431 54.426 52.037 -0.070 0.000 0.629 103 A CB -1.259 17.719 19.000 -0.038 0.000 0.826 103 A HN 0.321 nan 8.150 nan 0.000 0.447 104 G N -0.709 107.999 108.800 -0.153 0.000 2.422 104 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 104 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 104 G C 1.344 176.157 174.900 -0.145 0.000 1.146 104 G CA 1.525 46.531 45.100 -0.157 0.000 0.769 104 G HN 0.573 nan 8.290 nan 0.000 0.547 105 D N 0.095 120.315 120.400 -0.301 0.000 2.091 105 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 105 D C 2.349 178.615 176.300 -0.057 0.000 0.980 105 D CA 0.404 54.265 54.000 -0.230 0.000 0.831 105 D CB -0.287 40.275 40.800 -0.397 0.000 0.987 105 D HN 0.095 nan 8.370 nan 0.000 0.460 106 L N 0.553 121.729 121.223 -0.078 0.000 2.275 106 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 106 L C 2.297 179.117 176.870 -0.083 0.000 1.119 106 L CA 0.651 55.459 54.840 -0.054 0.000 0.790 106 L CB -1.079 40.947 42.059 -0.055 0.000 0.919 106 L HN 0.185 nan 8.230 nan 0.000 0.443 107 L N -0.817 120.326 121.223 -0.134 0.000 2.051 107 L HA -0.285 4.055 4.340 -0.000 0.000 0.214 107 L C 2.574 179.249 176.870 -0.325 0.000 1.076 107 L CA 1.977 56.665 54.840 -0.254 0.000 0.758 107 L CB -0.515 41.337 42.059 -0.345 0.000 0.890 107 L HN 0.437 nan 8.230 nan 0.000 0.433 108 H N -2.738 116.282 119.070 -0.083 0.000 2.486 108 H HA 0.080 4.636 4.556 -0.000 0.000 0.287 108 H C 2.041 177.334 175.328 -0.057 0.000 1.010 108 H CA 1.317 57.324 56.048 -0.068 0.000 1.324 108 H CB -0.148 29.575 29.762 -0.065 0.000 1.446 108 H HN 0.331 nan 8.280 nan 0.000 0.537 109 T N 1.074 115.665 114.554 0.062 0.000 2.737 109 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 109 T C 2.293 176.988 174.700 -0.008 0.000 1.038 109 T CA 1.099 63.213 62.100 0.023 0.000 1.144 109 T CB -0.198 68.680 68.868 0.017 0.000 0.866 109 T HN 0.052 nan 8.240 nan 0.000 0.434 110 V N 0.246 120.139 119.914 -0.034 0.000 2.871 110 V HA 0.110 4.230 4.120 -0.000 0.000 0.256 110 V C 0.925 176.975 176.094 -0.073 0.000 1.082 110 V CA 0.402 62.670 62.300 -0.053 0.000 1.105 110 V CB -0.638 31.143 31.823 -0.069 0.000 0.713 110 V HN 0.460 nan 8.190 nan 0.000 0.473 111 K N 0.235 120.586 120.400 -0.081 0.000 3.730 111 K HA -0.162 4.158 4.320 -0.000 0.000 0.276 111 K C -2.284 174.234 176.600 -0.136 0.000 0.904 111 K CA 0.308 56.536 56.287 -0.099 0.000 0.741 111 K CB -1.018 31.441 32.500 -0.068 0.000 1.542 111 K HN 0.423 nan 8.250 nan 0.000 0.446 112 P HA 0.054 nan 4.420 nan 0.000 0.275 112 P C -0.034 177.118 177.300 -0.245 0.000 1.228 112 P CA -0.128 62.850 63.100 -0.203 0.000 0.786 112 P CB 0.932 32.527 31.700 -0.174 0.000 0.927 113 D N 0.297 120.467 120.400 -0.384 0.000 2.120 113 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 113 D C 0.632 176.749 176.300 -0.306 0.000 0.972 113 D CA 1.366 55.106 54.000 -0.433 0.000 0.837 113 D CB 0.375 40.638 40.800 -0.894 0.000 0.989 113 D HN 0.238 nan 8.370 nan 0.000 0.469 114 V N 0.229 119.958 119.914 -0.309 0.000 2.680 114 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 114 V C -0.724 175.302 176.094 -0.115 0.000 1.052 114 V CA -0.804 61.412 62.300 -0.140 0.000 0.908 114 V CB 2.361 34.164 31.823 -0.033 0.000 1.001 114 V HN -0.106 nan 8.190 nan 0.000 0.431 115 V N 6.877 126.743 119.914 -0.079 0.000 2.459 115 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 115 V C -0.265 175.806 176.094 -0.038 0.000 1.029 115 V CA -0.702 61.557 62.300 -0.068 0.000 0.874 115 V CB 1.648 33.422 31.823 -0.081 0.000 0.985 115 V HN 0.991 nan 8.190 nan 0.000 0.438 116 M N 6.972 126.552 119.600 -0.033 0.000 2.113 116 M HA 0.499 4.979 4.480 -0.000 0.000 0.352 116 M C -1.090 175.201 176.300 -0.016 0.000 1.170 116 M CA -0.509 54.780 55.300 -0.017 0.000 1.053 116 M CB 1.445 34.034 32.600 -0.018 0.000 1.601 116 M HN 0.645 nan 8.290 nan 0.000 0.459 117 L N 3.924 125.140 121.223 -0.012 0.000 2.372 117 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 117 L C -0.998 175.855 176.870 -0.028 0.000 0.988 117 L CA -0.254 54.570 54.840 -0.028 0.000 0.833 117 L CB 1.392 43.420 42.059 -0.052 0.000 1.236 117 L HN 0.496 nan 8.230 nan 0.000 0.410 118 D N 3.382 123.775 120.400 -0.013 0.000 2.350 118 D HA 0.163 4.803 4.640 -0.000 0.000 0.249 118 D C 0.638 176.897 176.300 -0.068 0.000 1.119 118 D CA -0.103 53.884 54.000 -0.022 0.000 0.886 118 D CB 1.329 42.136 40.800 0.011 0.000 1.195 118 D HN 0.507 nan 8.370 nan 0.000 0.437 119 L N 3.187 124.345 121.223 -0.109 0.000 2.591 119 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 119 L C 1.531 178.377 176.870 -0.040 0.000 1.133 119 L CA 0.666 55.397 54.840 -0.183 0.000 0.880 119 L CB -0.340 41.511 42.059 -0.346 0.000 1.033 119 L HN 0.576 nan 8.230 nan 0.000 0.450 120 M N -1.768 117.825 119.600 -0.012 0.000 2.347 120 M HA 0.199 4.679 4.480 -0.000 0.000 0.324 120 M C 0.403 176.720 176.300 0.027 0.000 1.028 120 M CA -0.027 55.287 55.300 0.023 0.000 0.988 120 M CB 0.632 33.237 32.600 0.007 0.000 1.528 120 M HN 0.009 nan 8.290 nan 0.000 0.550 121 M N 2.463 122.078 119.600 0.024 0.000 2.408 121 M HA 0.049 4.529 4.480 -0.000 0.000 0.363 121 M C -0.663 175.667 176.300 0.049 0.000 1.636 121 M CA 0.490 55.814 55.300 0.040 0.000 1.029 121 M CB 0.243 32.865 32.600 0.037 0.000 2.068 121 M HN -0.121 nan 8.290 nan 0.000 0.466 122 V N 6.040 125.986 119.914 0.052 0.000 2.585 122 V HA 0.243 4.363 4.120 -0.000 0.000 0.296 122 V C 1.270 177.398 176.094 0.057 0.000 1.035 122 V CA 1.391 63.721 62.300 0.052 0.000 1.084 122 V CB 0.627 32.478 31.823 0.047 0.000 0.953 122 V HN 1.163 nan 8.190 nan 0.000 0.483 123 G N 4.284 113.117 108.800 0.055 0.000 2.175 123 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 123 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 123 G C -0.204 174.734 174.900 0.062 0.000 0.982 123 G CA 0.351 45.486 45.100 0.058 0.000 0.641 123 G HN 0.635 nan 8.290 nan 0.000 0.527 124 M N 0.241 119.878 119.600 0.062 0.000 2.470 124 M HA 0.480 4.960 4.480 -0.000 0.000 0.285 124 M C -2.152 174.191 176.300 0.071 0.000 1.213 124 M CA -0.738 54.599 55.300 0.062 0.000 0.901 124 M CB 2.085 34.717 32.600 0.053 0.000 1.718 124 M HN 0.038 nan 8.290 nan 0.000 0.469 125 D N 1.759 122.208 120.400 0.082 0.000 2.441 125 D HA 0.432 5.072 4.640 -0.000 0.000 0.231 125 D C 1.021 177.382 176.300 0.101 0.000 1.073 125 D CA 0.142 54.217 54.000 0.124 0.000 0.850 125 D CB 1.541 42.426 40.800 0.143 0.000 1.062 125 D HN 0.747 nan 8.370 nan 0.000 0.524 126 G N 2.659 111.483 108.800 0.041 0.000 2.469 126 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 126 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 126 G C 1.297 176.132 174.900 -0.109 0.000 1.150 126 G CA 0.580 45.623 45.100 -0.095 0.000 0.763 126 G HN 0.515 nan 8.290 nan 0.000 0.561 127 F N 1.138 121.104 119.950 0.027 0.000 2.069 127 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 127 F C 3.156 178.990 175.800 0.057 0.000 1.113 127 F CA 1.569 59.586 58.000 0.028 0.000 1.214 127 F CB -0.773 38.232 39.000 0.008 0.000 0.978 127 F HN 0.192 nan 8.300 nan 0.000 0.474 128 S N 0.034 115.889 115.700 0.258 0.000 2.368 128 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 128 S C 2.085 176.776 174.600 0.152 0.000 1.030 128 S CA 1.053 59.373 58.200 0.200 0.000 0.999 128 S CB -0.377 62.913 63.200 0.151 0.000 0.844 128 S HN 0.099 nan 8.310 nan 0.000 0.459 129 I N 1.454 122.078 120.570 0.090 0.000 2.142 129 I HA -0.127 4.042 4.170 -0.000 0.000 0.240 129 I C 2.826 178.958 176.117 0.025 0.000 1.078 129 I CA 0.595 61.916 61.300 0.034 0.000 1.343 129 I CB -1.930 36.072 38.000 0.003 0.000 1.046 129 I HN 0.462 nan 8.210 nan 0.000 0.405 130 C N 0.502 119.819 119.300 0.027 0.000 2.398 130 C HA -0.292 4.168 4.460 -0.000 0.000 0.276 130 C C 3.037 178.076 174.990 0.083 0.000 1.222 130 C CA 1.818 60.851 59.018 0.026 0.000 1.746 130 C CB -1.215 26.527 27.740 0.003 0.000 2.039 130 C HN 0.634 nan 8.230 nan 0.000 0.470 131 H N 1.028 120.112 119.070 0.022 0.000 2.289 131 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 131 H C 2.499 177.834 175.328 0.012 0.000 1.091 131 H CA 2.582 58.647 56.048 0.028 0.000 1.274 131 H CB -0.580 29.211 29.762 0.048 0.000 1.364 131 H HN 0.407 nan 8.280 nan 0.000 0.490 132 R N 0.671 121.106 120.500 -0.108 0.000 2.091 132 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 132 R C 2.472 178.694 176.300 -0.130 0.000 1.136 132 R CA 1.919 57.917 56.100 -0.169 0.000 0.959 132 R CB -0.643 29.614 30.300 -0.071 0.000 0.856 132 R HN 0.515 nan 8.270 nan 0.000 0.437 133 I N 0.874 121.395 120.570 -0.083 0.000 2.202 133 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 133 I C 2.211 178.287 176.117 -0.069 0.000 1.091 133 I CA 1.234 62.485 61.300 -0.081 0.000 1.368 133 I CB -0.208 37.748 38.000 -0.072 0.000 1.058 133 I HN 0.004 nan 8.210 nan 0.000 0.410 134 K N 0.469 120.842 120.400 -0.044 0.000 2.243 134 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 134 K C 1.774 178.357 176.600 -0.028 0.000 1.051 134 K CA 1.052 57.328 56.287 -0.019 0.000 0.970 134 K CB -0.227 32.285 32.500 0.021 0.000 0.755 134 K HN 0.342 nan 8.250 nan 0.000 0.465 135 S N 0.278 115.930 115.700 -0.081 0.000 2.622 135 S HA 0.130 4.600 4.470 -0.000 0.000 0.236 135 S C -0.012 174.524 174.600 -0.106 0.000 0.956 135 S CA -0.524 57.617 58.200 -0.099 0.000 0.971 135 S CB -0.060 63.019 63.200 -0.201 0.000 0.782 135 S HN -0.066 nan 8.310 nan 0.000 0.468 136 T N 3.345 117.849 114.554 -0.082 0.000 2.881 136 T HA 0.418 4.768 4.350 -0.000 0.000 0.291 136 T C -2.362 172.314 174.700 -0.040 0.000 0.990 136 T CA -1.298 60.765 62.100 -0.061 0.000 0.976 136 T CB 1.909 70.738 68.868 -0.064 0.000 0.970 136 T HN -0.145 nan 8.240 nan 0.000 0.438 137 P HA -0.139 nan 4.420 nan 0.000 0.217 137 P C 1.347 178.635 177.300 -0.021 0.000 1.148 137 P CA 0.840 63.928 63.100 -0.020 0.000 0.834 137 P CB 0.182 31.874 31.700 -0.013 0.000 0.783 138 A N -0.876 121.932 122.820 -0.020 0.000 1.929 138 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 138 A C 1.929 179.490 177.584 -0.037 0.000 1.176 138 A CA 2.036 54.063 52.037 -0.017 0.000 0.628 138 A CB -1.431 17.572 19.000 0.005 0.000 0.816 138 A HN 0.336 nan 8.150 nan 0.000 0.444 139 T N -3.944 110.578 114.554 -0.053 0.000 3.134 139 T HA 0.552 4.902 4.350 -0.000 0.000 0.260 139 T C 1.341 176.001 174.700 -0.066 0.000 1.027 139 T CA 0.640 62.692 62.100 -0.080 0.000 0.913 139 T CB 0.499 69.298 68.868 -0.116 0.000 1.046 139 T HN 0.388 nan 8.240 nan 0.000 0.553 140 A N 2.537 125.328 122.820 -0.048 0.000 2.066 140 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 140 A C 1.982 179.547 177.584 -0.031 0.000 1.157 140 A CA 0.945 52.960 52.037 -0.036 0.000 0.670 140 A CB -0.737 18.248 19.000 -0.025 0.000 0.804 140 A HN 0.658 nan 8.150 nan 0.000 0.453 141 N N -0.576 118.102 118.700 -0.036 0.000 2.398 141 N HA 0.197 4.936 4.740 -0.000 0.000 0.188 141 N C -0.288 175.195 175.510 -0.045 0.000 1.122 141 N CA -0.234 52.796 53.050 -0.033 0.000 0.866 141 N CB 0.133 38.602 38.487 -0.031 0.000 0.970 141 N HN 0.430 nan 8.380 nan 0.000 0.462 142 I N 1.830 122.364 120.570 -0.060 0.000 2.533 142 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 142 I C 0.029 176.115 176.117 -0.052 0.000 1.109 142 I CA -0.157 61.097 61.300 -0.077 0.000 1.412 142 I CB 0.762 38.705 38.000 -0.096 0.000 1.396 142 I HN -0.050 nan 8.210 nan 0.000 0.543 143 I N 7.450 127.991 120.570 -0.048 0.000 2.363 143 I HA 0.080 4.250 4.170 -0.000 0.000 0.292 143 I C -0.129 175.979 176.117 -0.015 0.000 1.075 143 I CA -0.079 61.212 61.300 -0.015 0.000 1.333 143 I CB 0.557 38.565 38.000 0.013 0.000 1.415 143 I HN 0.215 nan 8.210 nan 0.000 0.502 144 V N 8.290 128.200 119.914 -0.006 0.000 2.383 144 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 144 V C 0.222 176.329 176.094 0.021 0.000 1.036 144 V CA -0.376 61.920 62.300 -0.006 0.000 0.889 144 V CB 1.228 33.041 31.823 -0.016 0.000 0.985 144 V HN 0.457 nan 8.190 nan 0.000 0.459 145 I N 4.579 125.169 120.570 0.033 0.000 2.355 145 I HA 0.623 4.793 4.170 -0.000 0.000 0.288 145 I C 0.511 176.667 176.117 0.065 0.000 0.999 145 I CA -0.377 60.974 61.300 0.085 0.000 1.163 145 I CB 1.663 39.733 38.000 0.116 0.000 1.316 145 I HN 0.662 nan 8.210 nan 0.000 0.454 146 A N 8.040 130.899 122.820 0.064 0.000 2.302 146 A HA 0.903 5.223 4.320 -0.000 0.000 0.285 146 A C -0.333 177.298 177.584 0.079 0.000 1.105 146 A CA -0.373 51.671 52.037 0.012 0.000 0.816 146 A CB 0.744 19.705 19.000 -0.065 0.000 1.067 146 A HN 0.758 nan 8.150 nan 0.000 0.489 147 M N 1.083 120.699 119.600 0.028 0.000 2.324 147 M HA 0.495 4.975 4.480 -0.000 0.000 0.288 147 M C -0.605 175.682 176.300 -0.022 0.000 1.097 147 M CA -0.240 55.090 55.300 0.051 0.000 0.928 147 M CB 2.568 35.209 32.600 0.068 0.000 1.648 147 M HN 0.706 nan 8.290 nan 0.000 0.460 148 T N 0.420 114.956 114.554 -0.030 0.000 2.923 148 T HA 0.548 4.898 4.350 -0.000 0.000 0.311 148 T C 0.793 175.453 174.700 -0.067 0.000 1.183 148 T CA -0.023 62.045 62.100 -0.053 0.000 1.020 148 T CB 1.764 70.613 68.868 -0.031 0.000 1.165 148 T HN 0.835 nan 8.240 nan 0.000 0.482 149 G N 1.911 110.662 108.800 -0.081 0.000 2.402 149 G HA2 0.319 4.279 3.960 -0.000 0.000 0.216 149 G HA3 0.319 4.279 3.960 -0.000 0.000 0.216 149 G C 0.629 175.503 174.900 -0.044 0.000 1.162 149 G CA 0.607 45.656 45.100 -0.084 0.000 0.777 149 G HN 1.120 nan 8.290 nan 0.000 0.539 150 A N 0.291 123.100 122.820 -0.019 0.000 2.399 150 A HA 0.677 4.997 4.320 -0.000 0.000 0.327 150 A C -0.259 177.330 177.584 0.009 0.000 1.367 150 A CA -0.554 51.481 52.037 -0.004 0.000 0.842 150 A CB 0.396 19.399 19.000 0.005 0.000 1.142 150 A HN 0.204 nan 8.150 nan 0.000 0.495 151 L N 2.844 124.068 121.223 0.001 0.000 2.410 151 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 151 L C 0.957 177.835 176.870 0.012 0.000 1.144 151 L CA 0.244 55.088 54.840 0.006 0.000 0.863 151 L CB 1.053 43.108 42.059 -0.008 0.000 1.140 151 L HN 0.844 nan 8.230 nan 0.000 0.463 152 T N -2.077 112.492 114.554 0.024 0.000 2.916 152 T HA 0.234 4.584 4.350 -0.000 0.000 0.292 152 T C 0.552 175.263 174.700 0.019 0.000 1.055 152 T CA -0.917 61.194 62.100 0.019 0.000 1.009 152 T CB 1.893 70.774 68.868 0.021 0.000 1.118 152 T HN 0.463 nan 8.240 nan 0.000 0.497 153 D N 0.419 120.824 120.400 0.008 0.000 2.178 153 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 153 D C 1.327 177.636 176.300 0.014 0.000 0.980 153 D CA 1.384 55.387 54.000 0.005 0.000 0.842 153 D CB 0.049 40.848 40.800 -0.002 0.000 0.948 153 D HN 0.722 nan 8.370 nan 0.000 0.472 154 D N 0.503 120.912 120.400 0.015 0.000 2.084 154 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 154 D C 1.673 178.004 176.300 0.052 0.000 0.990 154 D CA 0.868 54.877 54.000 0.014 0.000 0.826 154 D CB -0.118 40.677 40.800 -0.008 0.000 0.971 154 D HN -0.031 nan 8.370 nan 0.000 0.453 155 N N -0.164 118.592 118.700 0.093 0.000 2.094 155 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 155 N C 1.983 177.610 175.510 0.195 0.000 1.023 155 N CA 1.036 54.220 53.050 0.224 0.000 0.857 155 N CB -0.537 38.083 38.487 0.221 0.000 1.013 155 N HN 0.165 nan 8.380 nan 0.000 0.426 156 V N 0.602 120.569 119.914 0.089 0.000 2.358 156 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 156 V C 2.245 178.368 176.094 0.048 0.000 1.047 156 V CA 1.436 63.763 62.300 0.044 0.000 1.035 156 V CB -0.675 31.151 31.823 0.004 0.000 0.658 156 V HN 0.249 nan 8.190 nan 0.000 0.452 157 S N -0.139 115.589 115.700 0.045 0.000 2.353 157 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 157 S C 2.117 176.751 174.600 0.056 0.000 1.035 157 S CA 1.757 59.978 58.200 0.035 0.000 1.025 157 S CB -0.322 62.889 63.200 0.019 0.000 0.902 157 S HN 0.517 nan 8.310 nan 0.000 0.440 158 R N 0.347 120.903 120.500 0.092 0.000 2.082 158 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 158 R C 2.300 178.712 176.300 0.187 0.000 1.136 158 R CA 1.596 57.773 56.100 0.130 0.000 0.935 158 R CB -0.592 29.789 30.300 0.135 0.000 0.842 158 R HN 0.280 nan 8.270 nan 0.000 0.430 159 I N 0.269 120.976 120.570 0.229 0.000 2.286 159 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 159 I C 1.883 178.032 176.117 0.053 0.000 1.115 159 I CA 1.269 62.632 61.300 0.105 0.000 1.392 159 I CB 0.056 38.017 38.000 -0.066 0.000 1.065 159 I HN -0.052 nan 8.210 nan 0.000 0.418 160 V N 0.655 120.595 119.914 0.043 0.000 2.427 160 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 160 V C 2.640 178.754 176.094 0.033 0.000 1.051 160 V CA 1.567 63.883 62.300 0.026 0.000 1.048 160 V CB -1.285 30.546 31.823 0.013 0.000 0.666 160 V HN 0.529 nan 8.190 nan 0.000 0.456 161 A N 0.089 122.932 122.820 0.039 0.000 1.902 161 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 161 A C 2.098 179.706 177.584 0.040 0.000 1.181 161 A CA 1.674 53.730 52.037 0.031 0.000 0.623 161 A CB -0.577 18.437 19.000 0.022 0.000 0.818 161 A HN 0.522 nan 8.150 nan 0.000 0.443 162 L N -1.432 119.826 121.223 0.058 0.000 2.549 162 L HA 0.088 4.428 4.340 -0.000 0.000 0.229 162 L C 1.680 178.608 176.870 0.096 0.000 1.158 162 L CA 0.686 55.574 54.840 0.081 0.000 0.842 162 L CB -0.257 41.866 42.059 0.107 0.000 0.952 162 L HN 0.644 nan 8.230 nan 0.000 0.452 163 G N -1.102 107.735 108.800 0.061 0.000 2.205 163 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.180 163 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.180 163 G C 0.292 175.209 174.900 0.028 0.000 1.004 163 G CA -0.265 44.863 45.100 0.046 0.000 0.670 163 G HN 0.399 nan 8.290 nan 0.000 0.496 164 A N 0.544 123.378 122.820 0.023 0.000 2.440 164 A HA 0.619 4.939 4.320 -0.000 0.000 0.251 164 A C 1.390 178.986 177.584 0.019 0.000 1.089 164 A CA 0.651 52.696 52.037 0.014 0.000 0.779 164 A CB 0.395 19.394 19.000 -0.001 0.000 1.022 164 A HN 0.198 nan 8.150 nan 0.000 0.492 165 E N 0.337 120.553 120.200 0.027 0.000 2.106 165 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 165 E C 0.815 177.428 176.600 0.022 0.000 0.984 165 E CA 1.671 58.089 56.400 0.031 0.000 0.806 165 E CB 0.070 29.799 29.700 0.047 0.000 0.750 165 E HN 0.742 nan 8.360 nan 0.000 0.458 166 T N -1.839 112.731 114.554 0.028 0.000 2.693 166 T HA 0.312 4.661 4.350 -0.000 0.000 0.304 166 T C -1.955 172.744 174.700 -0.003 0.000 1.471 166 T CA -0.640 61.449 62.100 -0.018 0.000 0.993 166 T CB 1.376 70.201 68.868 -0.073 0.000 1.554 166 T HN 0.104 nan 8.240 nan 0.000 0.496 167 C N 2.220 121.475 119.300 -0.075 0.000 2.431 167 C HA 0.834 5.294 4.460 -0.000 0.000 0.321 167 C C -1.144 173.773 174.990 -0.121 0.000 1.202 167 C CA -0.800 58.201 59.018 -0.028 0.000 1.398 167 C CB -0.809 26.911 27.740 -0.034 0.000 2.047 167 C HN 0.729 nan 8.230 nan 0.000 0.465 168 F N 3.349 123.271 119.950 -0.048 0.000 2.397 168 F HA 0.598 5.125 4.527 -0.000 0.000 0.331 168 F C 1.192 176.952 175.800 -0.066 0.000 1.090 168 F CA 0.341 58.305 58.000 -0.060 0.000 1.065 168 F CB 1.458 40.412 39.000 -0.076 0.000 1.184 168 F HN 0.780 nan 8.300 nan 0.000 0.499 169 G N 1.442 110.296 108.800 0.089 0.000 2.528 169 G HA2 0.475 4.435 3.960 -0.000 0.000 0.289 169 G HA3 0.475 4.435 3.960 -0.000 0.000 0.289 169 G C -1.207 173.698 174.900 0.008 0.000 1.192 169 G CA -0.792 44.323 45.100 0.025 0.000 0.921 169 G HN 0.510 nan 8.290 nan 0.000 0.512 170 K N 1.692 122.055 120.400 -0.060 0.000 2.358 170 K HA 0.308 4.628 4.320 -0.000 0.000 0.260 170 K C -2.401 174.153 176.600 -0.077 0.000 0.956 170 K CA -1.398 54.811 56.287 -0.131 0.000 0.834 170 K CB 2.240 34.551 32.500 -0.314 0.000 1.102 170 K HN 0.367 nan 8.250 nan 0.000 0.431 171 P HA 0.038 nan 4.420 nan 0.000 0.267 171 P C -0.410 176.904 177.300 0.023 0.000 1.205 171 P CA -0.479 62.636 63.100 0.026 0.000 0.765 171 P CB 0.576 32.318 31.700 0.070 0.000 0.828 172 L N 3.342 124.567 121.223 0.002 0.000 2.453 172 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 172 L C 0.984 177.703 176.870 -0.252 0.000 1.182 172 L CA 0.120 54.849 54.840 -0.185 0.000 0.858 172 L CB -0.039 41.701 42.059 -0.531 0.000 1.120 172 L HN 0.412 nan 8.230 nan 0.000 0.474 173 N N 3.855 122.515 118.700 -0.066 0.000 2.415 173 N HA -0.013 4.727 4.740 -0.000 0.000 0.250 173 N C 0.600 176.028 175.510 -0.136 0.000 1.127 173 N CA 0.155 53.205 53.050 0.001 0.000 0.945 173 N CB 0.346 38.907 38.487 0.123 0.000 1.196 173 N HN 0.533 nan 8.380 nan 0.000 0.499 174 F N 1.365 121.254 119.950 -0.102 0.000 2.325 174 F HA -0.080 4.447 4.527 0.000 0.000 0.299 174 F C 2.397 178.202 175.800 0.008 0.000 1.090 174 F CA 0.855 58.678 58.000 -0.295 0.000 1.392 174 F CB -0.173 38.468 39.000 -0.598 0.000 1.053 174 F HN 0.395 nan 8.300 nan 0.000 0.521 175 T N 0.424 115.113 114.554 0.225 0.000 2.746 175 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 175 T C 1.959 176.783 174.700 0.207 0.000 1.039 175 T CA 1.283 63.509 62.100 0.211 0.000 1.142 175 T CB -0.511 68.446 68.868 0.148 0.000 0.866 175 T HN 0.112 nan 8.240 nan 0.000 0.444 176 L N 0.731 122.078 121.223 0.208 0.000 2.156 176 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 176 L C 2.059 179.137 176.870 0.345 0.000 1.095 176 L CA 1.186 56.179 54.840 0.254 0.000 0.770 176 L CB -0.849 41.358 42.059 0.248 0.000 0.914 176 L HN 0.145 nan 8.230 nan 0.000 0.439 177 L N -0.076 121.299 121.223 0.253 0.000 2.017 177 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 177 L C 2.497 179.528 176.870 0.268 0.000 1.073 177 L CA 2.138 57.012 54.840 0.057 0.000 0.745 177 L CB -0.820 41.014 42.059 -0.374 0.000 0.894 177 L HN 0.521 nan 8.230 nan 0.000 0.432 178 E N -0.353 120.092 120.200 0.409 0.000 2.065 178 E HA -0.376 3.974 4.350 -0.000 0.000 0.201 178 E C 2.245 178.994 176.600 0.248 0.000 1.016 178 E CA 1.982 58.603 56.400 0.367 0.000 0.818 178 E CB -0.157 29.756 29.700 0.355 0.000 0.749 178 E HN 0.416 nan 8.360 nan 0.000 0.453 179 K N -0.107 120.418 120.400 0.209 0.000 2.044 179 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 179 K C 2.073 178.770 176.600 0.161 0.000 1.049 179 K CA 2.384 58.766 56.287 0.159 0.000 0.927 179 K CB -0.546 32.036 32.500 0.136 0.000 0.713 179 K HN 0.141 nan 8.250 nan 0.000 0.443 180 T N 1.626 116.299 114.554 0.199 0.000 2.652 180 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 180 T C 1.739 176.527 174.700 0.147 0.000 1.039 180 T CA 1.625 63.839 62.100 0.190 0.000 1.153 180 T CB -0.218 68.824 68.868 0.291 0.000 0.863 180 T HN 0.110 nan 8.240 nan 0.000 0.428 181 I N 1.262 121.933 120.570 0.167 0.000 2.252 181 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 181 I C 2.370 178.482 176.117 -0.008 0.000 1.102 181 I CA 1.376 62.725 61.300 0.082 0.000 1.385 181 I CB -0.974 37.102 38.000 0.126 0.000 1.064 181 I HN 0.295 nan 8.210 nan 0.000 0.414 182 K N 0.673 121.191 120.400 0.196 0.000 2.103 182 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 182 K C 2.110 178.725 176.600 0.025 0.000 1.048 182 K CA 1.730 58.117 56.287 0.166 0.000 0.930 182 K CB -0.212 32.401 32.500 0.189 0.000 0.716 182 K HN 0.310 nan 8.250 nan 0.000 0.444 183 Q N 1.372 121.197 119.800 0.041 0.000 2.084 183 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 183 Q C 1.833 177.830 176.000 -0.004 0.000 0.978 183 Q CA 1.447 57.264 55.803 0.025 0.000 0.844 183 Q CB -0.156 28.612 28.738 0.050 0.000 0.898 183 Q HN 0.288 nan 8.270 nan 0.000 0.426 184 L N -0.584 120.629 121.223 -0.016 0.000 2.179 184 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 184 L C 2.245 179.065 176.870 -0.084 0.000 1.096 184 L CA 0.376 55.221 54.840 0.009 0.000 0.779 184 L CB -0.267 41.852 42.059 0.101 0.000 0.922 184 L HN 0.107 nan 8.230 nan 0.000 0.443 185 V N -0.279 119.411 119.914 -0.373 0.000 2.720 185 V HA -0.242 3.878 4.120 -0.000 0.000 0.256 185 V C 2.297 178.257 176.094 -0.223 0.000 1.082 185 V CA 1.539 63.479 62.300 -0.599 0.000 1.101 185 V CB -0.353 30.984 31.823 -0.811 0.000 0.693 185 V HN 0.384 nan 8.190 nan 0.000 0.479 186 E N -0.442 119.692 120.200 -0.111 0.000 2.038 186 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 186 E C 1.569 178.162 176.600 -0.012 0.000 0.967 186 E CA 0.428 56.802 56.400 -0.044 0.000 0.816 186 E CB -0.083 29.605 29.700 -0.021 0.000 0.784 186 E HN 0.674 nan 8.360 nan 0.000 0.456 187 Q N 0.000 119.801 119.800 0.001 0.000 2.315 187 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 187 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 187 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 187 Q HN 0.000 nan 8.270 nan 0.000 0.481