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 6rsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 4.328 4.320 0.014 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.797 122.009 120.200 0.021 0.000 2.415 2 E HA -0.059 4.306 4.350 0.026 0.000 0.263 2 E C -0.161 176.458 176.600 0.032 0.000 0.995 2 E CA -0.323 56.093 56.400 0.026 0.000 0.915 2 E CB 0.710 30.427 29.700 0.027 0.000 0.951 2 E HN 0.058 nan 8.360 nan 0.000 0.449 3 T N 2.883 117.459 114.554 0.036 0.000 2.860 3 T HA 0.018 4.389 4.350 0.036 0.000 0.299 3 T C 0.854 175.588 174.700 0.057 0.000 1.045 3 T CA -0.417 61.708 62.100 0.041 0.000 1.071 3 T CB 0.817 69.708 68.868 0.039 0.000 0.985 3 T HN -0.082 nan 8.240 nan 0.000 0.537 4 A N 3.642 126.497 122.820 0.058 0.000 1.902 4 A HA -0.177 4.199 4.320 0.093 0.000 0.217 4 A C 2.321 179.972 177.584 0.112 0.000 1.181 4 A CA 0.690 52.776 52.037 0.082 0.000 0.623 4 A CB -0.568 18.470 19.000 0.063 0.000 0.818 4 A HN 0.259 nan 8.150 nan 0.000 0.443 5 A N 0.382 123.250 122.820 0.079 0.000 1.898 5 A HA 0.042 4.420 4.320 0.096 0.000 0.216 5 A C 1.814 179.481 177.584 0.138 0.000 1.181 5 A CA 0.454 52.544 52.037 0.088 0.000 0.620 5 A CB -0.243 18.777 19.000 0.034 0.000 0.819 5 A HN 0.231 nan 8.150 nan 0.000 0.442 6 A N 0.230 123.111 122.820 0.101 0.000 1.929 6 A HA 0.025 4.406 4.320 0.101 0.000 0.216 6 A C 1.844 179.488 177.584 0.101 0.000 1.176 6 A CA 0.323 52.416 52.037 0.093 0.000 0.628 6 A CB -0.519 18.517 19.000 0.060 0.000 0.816 6 A HN 0.098 nan 8.150 nan 0.000 0.444 7 K N -0.838 119.624 120.400 0.103 0.000 2.097 7 K HA -0.163 4.181 4.320 0.041 0.000 0.206 7 K C 2.311 178.978 176.600 0.112 0.000 1.049 7 K CA -0.053 56.284 56.287 0.082 0.000 0.933 7 K CB -0.214 32.332 32.500 0.076 0.000 0.717 7 K HN 0.124 nan 8.250 nan 0.000 0.442 8 F N 3.525 123.523 119.950 0.080 0.000 2.095 8 F HA -0.217 4.479 4.527 0.281 0.000 0.298 8 F C 2.418 178.294 175.800 0.127 0.000 1.104 8 F CA 1.167 59.259 58.000 0.154 0.000 1.232 8 F CB -0.317 38.762 39.000 0.132 0.000 0.987 8 F HN 0.226 nan 8.300 nan 0.000 0.475 9 E N 0.942 121.271 120.200 0.216 0.000 2.110 9 E HA -0.206 4.234 4.350 0.151 0.000 0.193 9 E C 3.128 179.738 176.600 0.017 0.000 0.988 9 E CA 1.070 57.549 56.400 0.132 0.000 0.804 9 E CB -0.319 29.470 29.700 0.148 0.000 0.745 9 E HN 0.545 nan 8.360 nan 0.000 0.458 10 R N 0.477 120.975 120.500 -0.004 0.000 2.073 10 R HA -0.202 4.140 4.340 0.004 0.000 0.229 10 R C 1.849 178.086 176.300 -0.104 0.000 1.120 10 R CA 1.554 57.637 56.100 -0.029 0.000 0.967 10 R CB 0.096 30.384 30.300 -0.020 0.000 0.862 10 R HN 0.221 nan 8.270 nan 0.000 0.436 11 Q N -4.875 114.752 119.800 -0.289 0.000 2.187 11 Q HA -0.129 3.938 4.340 -0.456 0.000 0.199 11 Q C 0.633 176.016 176.000 -1.028 0.000 0.957 11 Q CA 2.145 57.567 55.803 -0.635 0.000 0.857 11 Q CB 1.387 29.557 28.738 -0.948 0.000 0.929 11 Q HN -0.264 7.866 8.270 -0.234 0.000 0.453 12 H N -7.387 111.346 119.070 -0.562 0.000 3.058 12 H HA 0.464 4.646 4.556 -0.944 -0.193 0.266 12 H C -1.122 174.032 175.328 -0.290 0.000 1.135 12 H CA -1.123 54.511 56.048 -0.691 0.000 1.174 12 H CB 2.086 31.255 29.762 -0.988 0.000 1.581 12 H HN -0.256 7.711 8.280 -0.522 0.000 0.553 13 M N 0.017 119.631 119.600 0.024 0.000 2.268 13 M HA 0.258 4.880 4.480 0.091 -0.086 0.344 13 M C 0.084 176.473 176.300 0.149 0.000 1.106 13 M CA -1.906 53.460 55.300 0.109 0.000 1.010 13 M CB -0.225 32.443 32.600 0.114 0.000 1.649 13 M HN -0.703 7.574 8.290 -0.022 0.000 0.443 14 D N 4.695 125.150 120.400 0.092 0.000 2.468 14 D HA 0.286 4.967 4.640 0.068 0.000 0.272 14 D C 1.139 177.515 176.300 0.127 0.000 1.221 14 D CA 0.381 54.424 54.000 0.073 0.000 0.860 14 D CB 0.646 41.460 40.800 0.023 0.000 1.190 14 D HN 0.117 nan 8.370 nan 0.000 0.509 15 S N 0.961 116.726 115.700 0.107 0.000 2.507 15 S HA -0.042 4.501 4.470 0.121 0.000 0.235 15 S C 1.753 176.415 174.600 0.104 0.000 0.988 15 S CA 0.192 58.458 58.200 0.110 0.000 0.944 15 S CB -0.021 63.227 63.200 0.079 0.000 0.762 15 S HN 0.119 nan 8.310 nan 0.000 0.526 16 S N 0.311 116.072 115.700 0.103 0.000 2.558 16 S HA 0.245 4.750 4.470 0.058 0.000 0.217 16 S C 0.223 174.869 174.600 0.076 0.000 0.975 16 S CA 0.266 58.511 58.200 0.074 0.000 0.912 16 S CB 0.346 63.575 63.200 0.050 0.000 0.776 16 S HN 0.183 nan 8.310 nan 0.000 0.526 17 T N 0.567 115.196 114.554 0.125 0.000 2.909 17 T HA 0.221 4.583 4.350 0.020 0.000 0.299 17 T C 0.593 175.304 174.700 0.018 0.000 1.073 17 T CA -0.484 61.655 62.100 0.066 0.000 0.999 17 T CB 1.565 70.508 68.868 0.125 0.000 1.098 17 T HN -0.628 nan 8.240 nan 0.000 0.477 18 S N 2.803 118.432 115.700 -0.117 0.000 2.458 18 S HA 0.215 4.658 4.470 -0.045 0.000 0.223 18 S C 1.026 175.371 174.600 -0.425 0.000 1.019 18 S CA -0.452 57.655 58.200 -0.154 0.000 0.937 18 S CB 0.191 63.338 63.200 -0.088 0.000 0.788 18 S HN 0.048 nan 8.310 nan 0.000 0.511 19 A N 0.500 122.916 122.820 -0.674 0.000 2.564 19 A HA 0.268 3.818 4.320 -1.283 0.000 0.291 19 A C -1.325 175.776 177.584 -0.805 0.000 1.102 19 A CA -0.706 50.810 52.037 -0.867 0.000 0.660 19 A CB 0.624 19.388 19.000 -0.394 0.000 1.283 19 A HN -0.005 nan 8.150 nan 0.000 0.430 20 A N 0.738 123.122 122.820 -0.726 0.000 2.440 20 A HA 0.078 3.630 4.320 -1.280 0.000 0.251 20 A C 0.796 178.175 177.584 -0.341 0.000 1.089 20 A CA -0.456 51.095 52.037 -0.810 0.000 0.779 20 A CB 0.228 18.793 19.000 -0.726 0.000 1.022 20 A HN 0.160 nan 8.150 nan 0.000 0.492 21 S N 0.671 116.264 115.700 -0.178 0.000 2.524 21 S HA 0.322 4.727 4.470 -0.109 0.000 0.215 21 S C 0.604 175.188 174.600 -0.026 0.000 0.986 21 S CA 0.413 58.566 58.200 -0.079 0.000 0.911 21 S CB -0.415 62.762 63.200 -0.038 0.000 0.805 21 S HN 1.750 nan 8.310 nan 0.000 0.501 22 S N 0.667 116.374 115.700 0.011 0.000 2.625 22 S HA 0.488 4.965 4.470 0.011 0.000 0.271 22 S C 0.594 175.229 174.600 0.059 0.000 1.161 22 S CA 0.036 58.255 58.200 0.031 0.000 0.820 22 S CB 0.975 64.197 63.200 0.037 0.000 1.137 22 S HN 0.337 nan 8.310 nan 0.000 0.470 23 S N 0.382 116.111 115.700 0.049 0.000 2.507 23 S HA -0.135 4.378 4.470 0.072 0.000 0.235 23 S C 1.105 175.759 174.600 0.089 0.000 0.988 23 S CA -0.068 58.171 58.200 0.065 0.000 0.944 23 S CB -0.172 63.056 63.200 0.048 0.000 0.762 23 S HN 0.070 nan 8.310 nan 0.000 0.526 24 N N 0.331 119.081 118.700 0.083 0.000 2.467 24 N HA 0.026 4.807 4.740 0.068 0.000 0.184 24 N C 1.073 176.632 175.510 0.082 0.000 1.106 24 N CA -0.310 52.783 53.050 0.072 0.000 0.892 24 N CB -0.273 38.236 38.487 0.037 0.000 0.969 24 N HN 0.227 nan 8.380 nan 0.000 0.454 25 Y N 2.378 122.664 120.300 -0.022 0.000 2.062 25 Y HA -0.344 4.159 4.550 -0.079 0.000 0.276 25 Y C 1.408 177.254 175.900 -0.090 0.000 1.189 25 Y CA 0.596 58.660 58.100 -0.060 0.000 1.130 25 Y CB -0.191 38.242 38.460 -0.045 0.000 0.959 25 Y HN -0.156 nan 8.280 nan 0.000 0.499 26 c N 1.095 119.714 118.600 0.032 0.000 2.432 26 c HA -0.146 4.326 4.570 -0.163 0.000 0.277 26 c C 2.309 176.323 174.090 -0.126 0.000 1.249 26 c CA -0.778 55.522 56.329 -0.049 0.000 1.725 26 c CB -1.832 40.748 42.510 0.117 0.000 2.028 26 c HN 0.279 nan 8.230 nan 0.000 0.477 27 N N 0.971 119.682 118.700 0.017 0.000 2.166 27 N HA -0.100 4.757 4.740 0.196 0.000 0.186 27 N C 1.378 176.849 175.510 -0.065 0.000 1.019 27 N CA 1.769 54.856 53.050 0.061 0.000 0.856 27 N CB -0.488 38.054 38.487 0.091 0.000 0.993 27 N HN 0.626 nan 8.380 nan 0.000 0.426 28 Q N -0.397 119.319 119.800 -0.139 0.000 2.016 28 Q HA 0.062 4.331 4.340 -0.119 0.000 0.200 28 Q C 1.965 177.796 176.000 -0.282 0.000 0.978 28 Q CA 1.138 56.828 55.803 -0.188 0.000 0.833 28 Q CB 0.019 28.639 28.738 -0.196 0.000 0.895 28 Q HN 0.229 nan 8.270 nan 0.000 0.427 29 M N -0.750 118.564 119.600 -0.477 0.000 2.099 29 M HA -0.235 3.915 4.480 -0.551 0.000 0.262 29 M C 1.443 177.561 176.300 -0.304 0.000 1.067 29 M CA 0.937 55.878 55.300 -0.599 0.000 1.124 29 M CB -0.106 31.728 32.600 -1.277 0.000 1.353 29 M HN 0.108 nan 8.290 nan 0.000 0.410 30 M N -0.299 119.158 119.600 -0.239 0.000 2.149 30 M HA -0.344 4.075 4.480 -0.102 0.000 0.261 30 M C 2.582 178.825 176.300 -0.096 0.000 1.064 30 M CA 1.624 56.817 55.300 -0.179 0.000 1.102 30 M CB -1.018 31.300 32.600 -0.472 0.000 1.369 30 M HN 0.404 8.397 8.290 -0.305 0.114 0.408 31 K N 1.083 121.430 120.400 -0.088 0.000 2.007 31 K HA -0.035 4.277 4.320 -0.014 0.000 0.206 31 K C 2.099 178.663 176.600 -0.059 0.000 1.047 31 K CA 1.119 57.377 56.287 -0.048 0.000 0.937 31 K CB -0.244 32.228 32.500 -0.047 0.000 0.718 31 K HN -0.035 nan 8.250 nan 0.000 0.438 32 S N 0.214 115.857 115.700 -0.096 0.000 2.447 32 S HA -0.050 4.380 4.470 -0.066 0.000 0.233 32 S C 1.793 176.351 174.600 -0.070 0.000 1.006 32 S CA 0.852 58.999 58.200 -0.088 0.000 0.957 32 S CB -0.664 62.468 63.200 -0.112 0.000 0.773 32 S HN -0.108 nan 8.310 nan 0.000 0.507 33 R N 1.453 121.914 120.500 -0.064 0.000 2.310 33 R HA 0.107 4.428 4.340 -0.033 0.000 0.202 33 R C 0.088 176.370 176.300 -0.029 0.000 0.933 33 R CA -0.365 55.715 56.100 -0.033 0.000 1.054 33 R CB -0.586 29.724 30.300 0.016 0.000 0.985 33 R HN 0.141 nan 8.270 nan 0.000 0.489 34 N N -1.348 117.337 118.700 -0.025 0.000 2.782 34 N HA -0.200 4.539 4.740 -0.002 0.000 0.251 34 N C 0.473 175.981 175.510 -0.002 0.000 1.101 34 N CA 0.173 53.218 53.050 -0.009 0.000 0.764 34 N CB -0.479 38.003 38.487 -0.008 0.000 1.122 34 N HN 0.040 nan 8.380 nan 0.000 0.561 35 L N -0.789 120.426 121.223 -0.014 0.000 2.599 35 L HA 0.094 4.424 4.340 -0.016 0.000 0.230 35 L C 0.854 177.758 176.870 0.056 0.000 1.141 35 L CA 0.445 55.278 54.840 -0.012 0.000 0.877 35 L CB -0.179 41.834 42.059 -0.077 0.000 1.009 35 L HN -0.172 nan 8.230 nan 0.000 0.447 36 T N -2.248 112.359 114.554 0.088 0.000 3.266 36 T HA 0.374 4.859 4.350 0.226 0.000 0.278 36 T C 1.237 176.061 174.700 0.207 0.000 1.010 36 T CA -1.015 61.188 62.100 0.171 0.000 0.909 36 T CB -0.242 68.717 68.868 0.151 0.000 1.122 36 T HN -0.165 nan 8.240 nan 0.000 0.536 37 K N 1.158 121.651 120.400 0.155 0.000 2.021 37 K HA 0.065 4.472 4.320 0.145 0.000 0.205 37 K C 1.506 178.246 176.600 0.233 0.000 1.047 37 K CA 0.928 57.309 56.287 0.156 0.000 0.943 37 K CB 0.236 32.783 32.500 0.078 0.000 0.725 37 K HN 0.033 nan 8.250 nan 0.000 0.439 38 D N -1.525 118.956 120.400 0.135 0.000 2.338 38 D HA 0.058 4.728 4.640 0.049 0.000 0.208 38 D C 0.898 177.062 176.300 -0.227 0.000 0.997 38 D CA 0.172 54.180 54.000 0.013 0.000 0.880 38 D CB 0.575 41.361 40.800 -0.023 0.000 0.980 38 D HN 0.226 nan 8.370 nan 0.000 0.509 39 R N -0.564 119.890 120.500 -0.077 0.000 2.764 39 R HA 0.155 4.083 4.340 -0.688 0.000 0.276 39 R C -1.722 174.673 176.300 0.158 0.000 1.021 39 R CA -0.368 55.615 56.100 -0.195 0.000 0.870 39 R CB 0.145 30.329 30.300 -0.192 0.000 1.293 39 R HN -0.647 nan 8.270 nan 0.000 0.469 40 c N 1.599 120.303 118.600 0.172 0.000 2.246 40 c HA 0.441 5.179 4.570 0.280 0.000 0.329 40 c C 0.960 175.152 174.090 0.170 0.000 1.221 40 c CA -1.162 55.298 56.329 0.220 0.000 1.697 40 c CB -1.344 41.255 42.510 0.147 0.000 2.312 40 c HN 0.112 nan 8.230 nan 0.000 0.509 41 K N 6.895 127.414 120.400 0.198 0.000 2.447 41 K HA -0.005 4.368 4.320 0.089 0.000 0.281 41 K C -0.994 175.752 176.600 0.243 0.000 1.031 41 K CA -0.932 55.440 56.287 0.141 0.000 1.019 41 K CB 1.062 33.597 32.500 0.060 0.000 0.918 41 K HN 0.150 nan 8.250 nan 0.000 0.476 42 P HA -0.107 4.399 4.420 0.144 0.000 0.215 42 P C -0.181 177.235 177.300 0.193 0.000 1.157 42 P CA 0.809 63.996 63.100 0.145 0.000 0.859 42 P CB 0.285 32.027 31.700 0.071 0.000 0.786 43 V N -1.217 118.769 119.914 0.120 0.000 2.638 43 V HA 0.441 4.630 4.120 0.116 0.000 0.306 43 V C -0.272 175.805 176.094 -0.028 0.000 1.052 43 V CA -1.027 61.314 62.300 0.069 0.000 0.885 43 V CB 0.975 32.823 31.823 0.042 0.000 0.999 43 V HN -0.468 nan 8.190 nan 0.000 0.424 44 N N 3.061 121.697 118.700 -0.107 0.000 2.369 44 N HA 0.183 4.782 4.740 -0.235 0.000 0.287 44 N C -0.855 174.418 175.510 -0.395 0.000 1.067 44 N CA 0.252 53.131 53.050 -0.286 0.000 0.888 44 N CB 1.288 39.535 38.487 -0.400 0.000 1.616 44 N HN 0.115 nan 8.380 nan 0.000 0.482 45 T N 6.378 120.600 114.554 -0.554 0.000 2.795 45 T HA 0.462 4.570 4.350 -0.403 0.000 0.282 45 T C -1.098 173.150 174.700 -0.753 0.000 0.980 45 T CA -0.135 61.567 62.100 -0.663 0.000 1.012 45 T CB 0.665 68.841 68.868 -1.153 0.000 0.936 45 T HN 0.070 nan 8.240 nan 0.000 0.457 46 F N 5.533 125.341 119.950 -0.237 0.000 2.422 46 F HA 0.224 4.789 4.527 -0.218 -0.169 0.333 46 F C -1.077 174.538 175.800 -0.308 0.000 1.095 46 F CA -1.048 56.811 58.000 -0.236 0.000 1.038 46 F CB 2.350 41.250 39.000 -0.167 0.000 1.156 46 F HN 0.666 8.896 8.300 -0.117 0.000 0.483 47 V N 2.041 121.897 119.914 -0.097 0.000 2.483 47 V HA 0.319 4.537 4.120 -0.046 -0.126 0.297 47 V C 0.497 176.531 176.094 -0.101 0.000 1.027 47 V CA -0.646 61.625 62.300 -0.049 0.000 0.855 47 V CB 1.010 32.907 31.823 0.123 0.000 0.995 47 V HN 0.343 8.532 8.190 -0.002 0.000 0.424 48 H N 6.909 126.048 119.070 0.115 0.000 2.498 48 H HA 0.502 5.108 4.556 0.084 0.000 0.239 48 H C 0.783 176.148 175.328 0.060 0.000 1.586 48 H CA -0.738 55.354 56.048 0.074 0.000 1.164 48 H CB -0.411 29.366 29.762 0.025 0.000 1.597 48 H HN 0.096 nan 8.280 nan 0.000 0.516 49 E N 0.029 120.320 120.200 0.152 0.000 2.433 49 E HA 0.302 4.714 4.350 0.103 0.000 0.273 49 E C 0.501 177.160 176.600 0.099 0.000 0.950 49 E CA -0.847 55.621 56.400 0.113 0.000 0.796 49 E CB 2.068 31.830 29.700 0.104 0.000 1.330 49 E HN -0.227 nan 8.360 nan 0.000 0.455 50 S N 1.486 117.234 115.700 0.079 0.000 2.585 50 S HA 0.141 4.655 4.470 0.073 0.000 0.273 50 S C 2.110 176.756 174.600 0.075 0.000 1.339 50 S CA -0.791 57.451 58.200 0.070 0.000 1.028 50 S CB 0.842 64.074 63.200 0.053 0.000 0.906 50 S HN -0.011 nan 8.310 nan 0.000 0.528 51 L N 4.589 125.857 121.223 0.075 0.000 2.046 51 L HA -0.112 4.297 4.340 0.114 0.000 0.208 51 L C 2.573 179.476 176.870 0.055 0.000 1.077 51 L CA 1.308 56.197 54.840 0.082 0.000 0.747 51 L CB -1.213 40.895 42.059 0.082 0.000 0.896 51 L HN 0.366 nan 8.230 nan 0.000 0.432 52 A N -0.459 122.384 122.820 0.039 0.000 1.978 52 A HA -0.205 4.121 4.320 0.010 0.000 0.220 52 A C 1.800 179.393 177.584 0.015 0.000 1.170 52 A CA 0.799 52.848 52.037 0.021 0.000 0.636 52 A CB -1.078 17.934 19.000 0.020 0.000 0.810 52 A HN 0.516 nan 8.150 nan 0.000 0.448 53 D N -0.809 119.608 120.400 0.028 0.000 2.194 53 D HA -0.062 4.591 4.640 0.020 0.000 0.204 53 D C 1.445 177.757 176.300 0.022 0.000 0.964 53 D CA 0.499 54.516 54.000 0.028 0.000 0.846 53 D CB 0.230 41.055 40.800 0.042 0.000 0.962 53 D HN 0.117 nan 8.370 nan 0.000 0.490 54 V N 0.530 120.467 119.914 0.039 0.000 2.446 54 V HA -0.170 3.966 4.120 0.027 0.000 0.244 54 V C 2.929 178.997 176.094 -0.042 0.000 1.039 54 V CA 0.880 63.204 62.300 0.041 0.000 1.045 54 V CB -0.078 31.832 31.823 0.144 0.000 0.681 54 V HN -0.215 7.901 8.190 0.055 0.107 0.459 55 Q N 1.349 121.117 119.800 -0.052 0.000 2.170 55 Q HA -0.178 4.052 4.340 -0.184 0.000 0.203 55 Q C 2.748 178.671 176.000 -0.128 0.000 0.976 55 Q CA 1.358 57.094 55.803 -0.112 0.000 0.858 55 Q CB -0.710 27.986 28.738 -0.070 0.000 0.907 55 Q HN 0.417 nan 8.270 nan 0.000 0.433 56 A N 0.703 123.472 122.820 -0.085 0.000 2.067 56 A HA -0.139 4.130 4.320 -0.085 0.000 0.219 56 A C 0.783 178.285 177.584 -0.136 0.000 1.158 56 A CA 0.996 52.981 52.037 -0.085 0.000 0.661 56 A CB -0.103 18.877 19.000 -0.034 0.000 0.801 56 A HN 0.427 nan 8.150 nan 0.000 0.452 57 V N -1.388 118.436 119.914 -0.149 0.000 2.720 57 V HA -0.317 3.857 4.120 -0.187 -0.166 0.256 57 V C 1.104 177.025 176.094 -0.289 0.000 1.082 57 V CA 0.930 63.120 62.300 -0.183 0.000 1.101 57 V CB -0.120 31.620 31.823 -0.137 0.000 0.693 57 V HN -0.045 7.928 8.190 -0.125 0.143 0.479 58 c N -1.255 117.113 118.600 -0.387 0.000 2.503 58 c HA -0.064 3.809 4.570 -1.162 0.000 0.285 58 c C 1.857 175.524 174.090 -0.705 0.000 1.473 58 c CA 0.513 56.413 56.329 -0.714 0.000 1.708 58 c CB -2.498 39.635 42.510 -0.628 0.000 1.638 58 c HN -0.125 7.903 8.230 -0.306 0.019 0.585 59 S N -3.041 112.413 115.700 -0.409 0.000 2.900 59 S HA 0.219 4.556 4.470 -0.221 0.000 0.253 59 S C 0.294 174.816 174.600 -0.130 0.000 1.029 59 S CA -0.306 57.765 58.200 -0.216 0.000 1.096 59 S CB -0.283 62.864 63.200 -0.088 0.000 1.067 59 S HN 0.473 nan 8.310 nan 0.000 0.610 60 Q N 1.694 121.358 119.800 -0.227 0.000 2.963 60 Q HA 0.214 4.239 4.340 -0.525 0.000 0.196 60 Q C 0.098 175.977 176.000 -0.202 0.000 1.137 60 Q CA -0.843 54.642 55.803 -0.529 0.000 0.567 60 Q CB 0.531 28.749 28.738 -0.868 0.000 4.889 60 Q HN -0.343 nan 8.270 nan 0.000 0.337 61 K N 2.586 122.782 120.400 -0.340 0.000 2.378 61 K HA -0.039 4.341 4.320 0.101 0.000 0.288 61 K C 0.047 176.658 176.600 0.017 0.000 1.057 61 K CA 0.113 56.390 56.287 -0.018 0.000 0.971 61 K CB -0.434 32.072 32.500 0.009 0.000 0.975 61 K HN 0.078 nan 8.250 nan 0.000 0.475 62 N N 7.172 125.869 118.700 -0.004 0.000 2.442 62 N HA 0.450 4.743 4.740 -0.745 0.000 0.265 62 N C -0.973 174.410 175.510 -0.211 0.000 1.138 62 N CA -0.358 52.510 53.050 -0.302 0.000 0.956 62 N CB 0.716 39.072 38.487 -0.218 0.000 1.067 62 N HN 0.183 nan 8.380 nan 0.000 0.474 63 V N 4.474 124.224 119.914 -0.274 0.000 2.841 63 V HA 0.217 4.262 4.120 -0.125 0.000 0.310 63 V C -0.161 175.828 176.094 -0.175 0.000 1.090 63 V CA -2.425 59.772 62.300 -0.172 0.000 0.930 63 V CB 1.002 32.748 31.823 -0.130 0.000 1.014 63 V HN 0.132 7.948 8.190 -0.420 0.122 0.425 64 A N 6.125 128.877 122.820 -0.114 0.000 2.498 64 A HA 0.038 4.298 4.320 -0.101 0.000 0.239 64 A C -0.056 177.482 177.584 -0.076 0.000 1.068 64 A CA -0.118 51.866 52.037 -0.088 0.000 0.766 64 A CB 0.507 19.471 19.000 -0.059 0.000 1.003 64 A HN 0.067 nan 8.150 nan 0.000 0.497 65 c N 3.067 121.631 118.600 -0.060 0.000 2.649 65 c HA -0.071 4.594 4.570 -0.025 -0.110 0.377 65 c C 2.427 176.514 174.090 -0.006 0.000 1.321 65 c CA -1.022 55.294 56.329 -0.021 0.000 2.368 65 c CB -0.145 42.367 42.510 0.003 0.000 2.597 65 c HN 0.467 8.539 8.230 -0.060 0.123 0.678 66 K N 1.793 122.204 120.400 0.020 0.000 2.089 66 K HA -0.287 4.039 4.320 0.010 0.000 0.210 66 K C 1.312 177.922 176.600 0.016 0.000 1.048 66 K CA 1.448 57.748 56.287 0.023 0.000 0.926 66 K CB 0.087 32.616 32.500 0.048 0.000 0.714 66 K HN 0.339 nan 8.250 nan 0.000 0.448 67 N N -0.565 118.146 118.700 0.019 0.000 2.550 67 N HA -0.063 4.681 4.740 0.006 0.000 0.186 67 N C 0.917 176.421 175.510 -0.009 0.000 1.110 67 N CA 0.223 53.275 53.050 0.003 0.000 0.912 67 N CB 0.286 38.769 38.487 -0.007 0.000 0.968 67 N HN 0.087 nan 8.380 nan 0.000 0.448 68 G N -0.445 108.347 108.800 -0.014 0.000 2.201 68 G HA2 -0.239 3.708 3.960 -0.022 0.000 0.212 68 G HA3 -0.239 3.711 3.960 -0.017 0.000 0.212 68 G C -0.252 174.632 174.900 -0.028 0.000 0.994 68 G CA -0.521 44.567 45.100 -0.020 0.000 0.644 68 G HN -0.150 nan 8.290 nan 0.000 0.508 69 Q N 0.867 120.649 119.800 -0.031 0.000 2.373 69 Q HA 0.221 4.543 4.340 -0.029 0.000 0.255 69 Q C 1.060 177.030 176.000 -0.052 0.000 0.980 69 Q CA -0.399 55.383 55.803 -0.035 0.000 0.882 69 Q CB 0.548 29.264 28.738 -0.037 0.000 1.249 69 Q HN -0.164 nan 8.270 nan 0.000 0.438 70 T N 2.951 117.475 114.554 -0.050 0.000 3.069 70 T HA 0.075 4.367 4.350 -0.097 0.000 0.252 70 T C 0.495 175.132 174.700 -0.105 0.000 1.053 70 T CA -0.060 61.994 62.100 -0.076 0.000 0.964 70 T CB 0.207 69.048 68.868 -0.045 0.000 1.005 70 T HN 0.368 nan 8.240 nan 0.000 0.532 71 N N 2.736 121.401 118.700 -0.058 0.000 2.466 71 N HA 0.022 4.765 4.740 0.005 0.000 0.251 71 N C -0.452 174.994 175.510 -0.107 0.000 1.164 71 N CA -0.791 52.255 53.050 -0.007 0.000 0.888 71 N CB -1.393 37.176 38.487 0.137 0.000 1.177 71 N HN -0.171 nan 8.380 nan 0.000 0.498 72 c N 0.029 118.436 118.600 -0.321 0.000 2.454 72 c HA 0.624 5.121 4.570 -0.122 0.000 0.336 72 c C -1.474 172.197 174.090 -0.698 0.000 1.189 72 c CA -0.800 55.351 56.329 -0.296 0.000 1.877 72 c CB 1.848 44.265 42.510 -0.155 0.000 2.348 72 c HN -0.195 nan 8.230 nan 0.000 0.508 73 Y N -0.637 119.591 120.300 -0.119 0.000 2.433 73 Y HA 0.446 5.068 4.550 -0.112 -0.140 0.337 73 Y C -1.755 174.043 175.900 -0.169 0.000 1.026 73 Y CA -0.848 57.168 58.100 -0.140 0.000 1.037 73 Y CB 3.555 41.921 38.460 -0.156 0.000 1.245 73 Y HN 0.691 8.954 8.280 -0.028 0.000 0.443 74 Q N 3.589 123.361 119.800 -0.047 0.000 2.282 74 Q HA 0.527 5.084 4.340 -0.073 -0.260 0.260 74 Q C 0.428 176.368 176.000 -0.100 0.000 0.964 74 Q CA -1.479 54.281 55.803 -0.071 0.000 0.880 74 Q CB 2.453 31.146 28.738 -0.075 0.000 1.286 74 Q HN 0.523 8.647 8.270 -0.057 0.112 0.445 75 S N 4.752 120.430 115.700 -0.037 0.000 2.549 75 S HA 0.006 4.394 4.470 -0.137 0.000 0.283 75 S C 0.308 174.980 174.600 0.120 0.000 1.320 75 S CA -0.407 57.782 58.200 -0.018 0.000 1.058 75 S CB 0.531 63.759 63.200 0.047 0.000 0.882 75 S HN -0.005 nan 8.310 nan 0.000 0.498 76 Y N 2.261 122.633 120.300 0.121 0.000 2.293 76 Y HA -0.190 4.438 4.550 0.131 0.000 0.291 76 Y C 1.768 177.778 175.900 0.182 0.000 1.137 76 Y CA 0.103 58.283 58.100 0.133 0.000 1.202 76 Y CB -0.039 38.467 38.460 0.077 0.000 0.990 76 Y HN 0.085 8.626 8.280 -0.060 -0.297 0.537 77 S N -0.983 114.868 115.700 0.252 0.000 2.664 77 S HA 0.425 4.928 4.470 0.056 0.000 0.304 77 S C 0.081 174.589 174.600 -0.153 0.000 1.099 77 S CA -0.905 57.333 58.200 0.063 0.000 1.003 77 S CB 0.044 63.279 63.200 0.057 0.000 1.092 77 S HN -0.406 nan 8.310 nan 0.000 0.525 78 T N 2.804 117.163 114.554 -0.325 0.000 2.913 78 T HA 0.168 4.202 4.350 -0.527 0.000 0.297 78 T C 0.224 174.856 174.700 -0.113 0.000 1.029 78 T CA 0.700 62.587 62.100 -0.356 0.000 1.104 78 T CB 0.507 69.171 68.868 -0.341 0.000 0.964 78 T HN -0.000 nan 8.240 nan 0.000 0.532 79 M N 2.855 122.428 119.600 -0.045 0.000 2.591 79 M HA 0.162 4.654 4.480 0.021 0.000 0.306 79 M C 0.198 176.532 176.300 0.057 0.000 1.190 79 M CA -0.791 54.526 55.300 0.028 0.000 0.889 79 M CB 1.787 34.428 32.600 0.069 0.000 1.728 79 M HN 0.103 nan 8.290 nan 0.000 0.458 80 S N 4.130 119.882 115.700 0.086 0.000 2.455 80 S HA 0.375 4.890 4.470 0.075 0.000 0.278 80 S C 0.936 175.675 174.600 0.231 0.000 1.216 80 S CA -0.883 57.387 58.200 0.116 0.000 1.055 80 S CB -0.417 62.837 63.200 0.090 0.000 0.939 80 S HN 0.017 nan 8.310 nan 0.000 0.494 81 I N 3.799 124.492 120.570 0.205 0.000 2.934 81 I HA 0.834 5.110 4.170 0.177 0.000 0.306 81 I C -1.499 174.723 176.117 0.176 0.000 1.110 81 I CA -0.891 60.519 61.300 0.183 0.000 1.019 81 I CB 3.493 41.564 38.000 0.119 0.000 1.227 81 I HN -0.019 nan 8.210 nan 0.000 0.434 82 T N 3.951 118.592 114.554 0.145 0.000 2.847 82 T HA 0.501 5.150 4.350 0.103 -0.238 0.291 82 T C -0.135 174.629 174.700 0.107 0.000 0.998 82 T CA -1.092 61.100 62.100 0.154 0.000 0.967 82 T CB 0.973 69.961 68.868 0.201 0.000 0.954 82 T HN 0.632 8.814 8.240 0.079 0.105 0.441 83 D N 7.277 127.720 120.400 0.071 0.000 2.225 83 D HA 0.430 5.048 4.640 -0.035 0.000 0.248 83 D C 0.406 176.762 176.300 0.093 0.000 1.096 83 D CA -0.349 53.672 54.000 0.036 0.000 0.863 83 D CB 0.929 41.747 40.800 0.029 0.000 1.156 83 D HN 0.169 nan 8.370 nan 0.000 0.450 84 c N 3.265 121.912 118.600 0.080 0.000 2.281 84 c HA 0.485 5.166 4.570 0.185 0.000 0.323 84 c C 0.656 174.871 174.090 0.207 0.000 1.270 84 c CA -1.711 54.695 56.329 0.129 0.000 1.559 84 c CB -0.061 42.441 42.510 -0.012 0.000 2.239 84 c HN 0.122 nan 8.230 nan 0.000 0.488 85 R N 3.659 124.330 120.500 0.285 0.000 2.599 85 R HA 0.407 4.891 4.340 0.240 0.000 0.295 85 R C 0.236 176.671 176.300 0.225 0.000 0.963 85 R CA -0.213 56.037 56.100 0.250 0.000 0.883 85 R CB 1.395 31.770 30.300 0.126 0.000 1.171 85 R HN 0.314 nan 8.270 nan 0.000 0.450 86 E N 4.038 124.276 120.200 0.065 0.000 2.415 86 E HA -0.033 3.924 4.350 -0.655 0.000 0.263 86 E C 0.405 176.926 176.600 -0.131 0.000 0.995 86 E CA -0.009 56.223 56.400 -0.280 0.000 0.915 86 E CB 0.599 30.129 29.700 -0.284 0.000 0.951 86 E HN 0.156 nan 8.360 nan 0.000 0.449 87 T N 3.428 117.885 114.554 -0.161 0.000 2.918 87 T HA 0.142 4.466 4.350 -0.043 0.000 0.283 87 T C 1.136 175.789 174.700 -0.077 0.000 1.001 87 T CA -0.470 61.581 62.100 -0.082 0.000 1.041 87 T CB 0.709 69.534 68.868 -0.072 0.000 1.028 87 T HN -0.018 nan 8.240 nan 0.000 0.511 88 G N 3.365 112.139 108.800 -0.043 0.000 2.559 88 G HA2 -0.005 3.934 3.960 -0.034 0.000 0.216 88 G HA3 -0.005 3.941 3.960 -0.022 0.000 0.216 88 G C 0.796 175.675 174.900 -0.035 0.000 1.126 88 G CA 0.102 45.182 45.100 -0.033 0.000 0.778 88 G HN 0.083 nan 8.290 nan 0.000 0.543 89 S N -0.381 115.294 115.700 -0.042 0.000 2.575 89 S HA 0.204 4.657 4.470 -0.028 0.000 0.215 89 S C 1.238 175.806 174.600 -0.054 0.000 0.966 89 S CA -0.267 57.910 58.200 -0.038 0.000 0.911 89 S CB 0.097 63.278 63.200 -0.032 0.000 0.780 89 S HN 0.258 nan 8.310 nan 0.000 0.514 90 S N 3.533 119.184 115.700 -0.081 0.000 2.488 90 S HA 0.066 4.471 4.470 -0.107 0.000 0.278 90 S C 0.231 174.799 174.600 -0.054 0.000 1.259 90 S CA -0.385 57.750 58.200 -0.108 0.000 1.061 90 S CB 0.360 63.442 63.200 -0.197 0.000 0.910 90 S HN -0.222 nan 8.310 nan 0.000 0.491 91 K N 4.934 125.313 120.400 -0.034 0.000 2.716 91 K HA 0.274 4.614 4.320 0.033 0.000 0.249 91 K C -0.542 176.070 176.600 0.019 0.000 1.004 91 K CA -0.531 55.761 56.287 0.007 0.000 0.968 91 K CB 0.071 32.567 32.500 -0.006 0.000 1.214 91 K HN 0.037 nan 8.250 nan 0.000 0.476 92 Y N 7.290 127.573 120.300 -0.028 0.000 2.895 92 Y HA -0.043 4.502 4.550 -0.009 0.000 0.334 92 Y C -0.897 174.998 175.900 -0.009 0.000 1.261 92 Y CA -0.548 57.544 58.100 -0.013 0.000 1.560 92 Y CB 0.931 39.386 38.460 -0.008 0.000 1.253 92 Y HN 0.297 nan 8.280 nan 0.000 0.582 93 P HA 0.101 3.307 4.420 -2.022 0.000 0.249 93 P C -0.865 176.165 177.300 -0.451 0.000 1.229 93 P CA -0.045 62.375 63.100 -1.133 0.000 0.788 93 P CB 0.274 31.450 31.700 -0.874 0.000 1.072 94 N N 2.306 120.864 118.700 -0.236 0.000 2.868 94 N HA 0.109 4.783 4.740 -0.110 0.000 0.252 94 N C -0.103 175.363 175.510 -0.073 0.000 1.130 94 N CA -0.333 52.646 53.050 -0.118 0.000 1.026 94 N CB -0.206 38.232 38.487 -0.081 0.000 1.335 94 N HN -0.046 nan 8.380 nan 0.000 0.516 95 c N 2.563 121.140 118.600 -0.039 0.000 2.652 95 c HA 0.560 5.069 4.570 -0.100 0.000 0.412 95 c C 1.410 175.451 174.090 -0.081 0.000 1.294 95 c CA -1.336 54.963 56.329 -0.050 0.000 2.127 95 c CB -0.914 41.669 42.510 0.121 0.000 2.691 95 c HN 0.088 nan 8.230 nan 0.000 0.615 96 A N 3.693 126.341 122.820 -0.288 0.000 2.422 96 A HA 0.291 4.612 4.320 0.003 0.000 0.302 96 A C -1.451 175.905 177.584 -0.379 0.000 1.041 96 A CA -0.323 51.622 52.037 -0.153 0.000 0.708 96 A CB 1.119 20.064 19.000 -0.092 0.000 1.257 96 A HN 0.328 nan 8.150 nan 0.000 0.414 97 Y N 0.390 120.704 120.300 0.024 0.000 2.553 97 Y HA 0.365 4.935 4.550 0.033 0.000 0.347 97 Y C -0.209 175.716 175.900 0.042 0.000 1.019 97 Y CA -1.124 56.998 58.100 0.036 0.000 1.032 97 Y CB 2.011 40.501 38.460 0.049 0.000 1.284 97 Y HN 0.037 nan 8.280 nan 0.000 0.466 98 K N 3.420 123.946 120.400 0.210 0.000 2.183 98 K HA 0.261 4.650 4.320 0.115 0.000 0.274 98 K C 0.273 176.972 176.600 0.166 0.000 1.009 98 K CA -0.697 55.674 56.287 0.140 0.000 0.888 98 K CB 0.309 32.864 32.500 0.092 0.000 1.078 98 K HN 0.160 nan 8.250 nan 0.000 0.459 99 T N 6.436 121.076 114.554 0.143 0.000 2.733 99 T HA 0.294 4.754 4.350 0.184 0.000 0.294 99 T C 0.439 175.193 174.700 0.090 0.000 0.956 99 T CA -0.524 61.662 62.100 0.143 0.000 0.987 99 T CB 0.690 69.648 68.868 0.151 0.000 0.920 99 T HN 0.150 nan 8.240 nan 0.000 0.470 100 T N 6.621 121.223 114.554 0.081 0.000 2.786 100 T HA 0.103 4.476 4.350 0.039 0.000 0.283 100 T C -0.156 174.567 174.700 0.038 0.000 0.992 100 T CA -0.407 61.724 62.100 0.051 0.000 0.954 100 T CB 0.932 69.832 68.868 0.053 0.000 0.934 100 T HN -0.125 nan 8.240 nan 0.000 0.440 101 Q N 5.161 124.967 119.800 0.010 0.000 2.257 101 Q HA 0.435 4.778 4.340 0.005 0.000 0.255 101 Q C 0.004 176.009 176.000 0.008 0.000 0.920 101 Q CA -0.748 55.049 55.803 -0.009 0.000 0.927 101 Q CB 0.488 29.187 28.738 -0.066 0.000 1.229 101 Q HN 0.243 nan 8.270 nan 0.000 0.433 102 A N 4.016 126.852 122.820 0.027 0.000 2.588 102 A HA 0.339 4.669 4.320 0.017 0.000 0.290 102 A C -1.357 176.250 177.584 0.038 0.000 1.136 102 A CA -0.672 51.384 52.037 0.031 0.000 0.681 102 A CB 1.278 20.303 19.000 0.042 0.000 1.282 102 A HN 0.477 nan 8.150 nan 0.000 0.421 103 N N 1.437 120.154 118.700 0.028 0.000 2.524 103 N HA 0.773 5.526 4.740 0.021 0.000 0.261 103 N C -0.590 174.925 175.510 0.008 0.000 0.998 103 N CA -0.382 52.676 53.050 0.013 0.000 0.915 103 N CB 1.158 39.640 38.487 -0.008 0.000 1.187 103 N HN 0.034 nan 8.380 nan 0.000 0.507 104 K N 1.102 121.509 120.400 0.011 0.000 2.555 104 K HA 0.301 4.651 4.320 0.049 0.000 0.279 104 K C -0.863 175.748 176.600 0.019 0.000 0.986 104 K CA -0.675 55.635 56.287 0.039 0.000 0.880 104 K CB 1.593 34.159 32.500 0.109 0.000 1.474 104 K HN 0.084 nan 8.250 nan 0.000 0.433 105 H N 0.498 119.598 119.070 0.051 0.000 2.629 105 H HA 0.199 4.778 4.556 0.040 0.000 0.357 105 H C 0.169 175.507 175.328 0.016 0.000 1.121 105 H CA -0.316 55.753 56.048 0.034 0.000 1.406 105 H CB 1.178 30.954 29.762 0.024 0.000 1.456 105 H HN -0.060 nan 8.280 nan 0.000 0.579 106 I N -3.596 117.034 120.570 0.099 0.000 2.750 106 I HA 0.673 4.935 4.170 -0.041 -0.116 0.308 106 I C -1.617 174.399 176.117 -0.168 0.000 1.016 106 I CA -1.528 59.734 61.300 -0.064 0.000 1.098 106 I CB 2.799 40.735 38.000 -0.107 0.000 1.279 106 I HN 0.572 8.838 8.210 0.094 0.000 0.454 107 I N 1.230 121.591 120.570 -0.349 0.000 2.439 107 I HA 0.675 4.979 4.170 -0.216 -0.264 0.285 107 I C 0.254 176.065 176.117 -0.511 0.000 1.021 107 I CA -1.173 59.939 61.300 -0.313 0.000 1.091 107 I CB 1.359 39.241 38.000 -0.198 0.000 1.242 107 I HN 0.468 8.344 8.210 -0.556 0.000 0.439 108 V N 5.555 125.262 119.914 -0.344 0.000 2.914 108 V HA 0.916 4.819 4.120 -0.361 0.000 0.314 108 V C -2.016 174.011 176.094 -0.112 0.000 1.084 108 V CA -2.483 59.645 62.300 -0.288 0.000 0.963 108 V CB 2.861 34.485 31.823 -0.331 0.000 1.025 108 V HN 0.022 nan 8.190 nan 0.000 0.432 109 A N 1.429 124.226 122.820 -0.040 0.000 2.292 109 A HA 0.653 5.187 4.320 0.021 -0.202 0.319 109 A C 0.178 177.690 177.584 -0.121 0.000 1.206 109 A CA -0.704 51.341 52.037 0.013 0.000 0.835 109 A CB 0.486 19.553 19.000 0.111 0.000 1.164 109 A HN 0.441 8.585 8.150 -0.012 0.000 0.505 110 c N 3.011 121.503 118.600 -0.180 0.000 2.562 110 c HA 0.992 5.308 4.570 -0.423 0.000 0.332 110 c C 0.271 174.083 174.090 -0.464 0.000 1.201 110 c CA -0.864 55.146 56.329 -0.532 0.000 1.803 110 c CB 0.462 42.322 42.510 -1.084 0.000 2.328 110 c HN 0.532 nan 8.230 nan 0.000 0.500 111 E N -0.187 119.740 120.200 -0.455 0.000 2.396 111 E HA 0.138 4.613 4.350 0.209 0.000 0.280 111 E C -0.091 176.536 176.600 0.044 0.000 1.065 111 E CA 0.090 56.460 56.400 -0.049 0.000 0.831 111 E CB 1.796 31.499 29.700 0.005 0.000 1.272 111 E HN 0.468 nan 8.360 nan 0.000 0.443 112 G N 1.348 110.261 108.800 0.189 0.000 2.610 112 G HA2 -0.224 3.795 3.960 0.098 0.000 0.304 112 G HA3 -0.224 3.778 3.960 0.070 0.000 0.304 112 G C -0.935 174.053 174.900 0.147 0.000 1.309 112 G CA -0.709 44.465 45.100 0.123 0.000 0.906 112 G HN 0.285 nan 8.290 nan 0.000 0.521 113 N N 0.621 119.368 118.700 0.078 0.000 2.549 113 N HA 0.340 5.125 4.740 0.076 0.000 0.281 113 N C -2.095 173.438 175.510 0.038 0.000 1.084 113 N CA -0.898 52.187 53.050 0.057 0.000 0.862 113 N CB 1.161 39.666 38.487 0.030 0.000 1.333 113 N HN 0.074 nan 8.380 nan 0.000 0.523 114 P HA 0.099 4.552 4.420 0.055 0.000 0.269 114 P C -0.951 176.401 177.300 0.085 0.000 1.209 114 P CA -0.287 62.841 63.100 0.047 0.000 0.776 114 P CB 0.799 32.512 31.700 0.021 0.000 0.876 115 Y N 5.848 126.108 120.300 -0.068 0.000 2.624 115 Y HA -0.119 4.390 4.550 -0.069 0.000 0.354 115 Y C -0.874 174.952 175.900 -0.125 0.000 1.051 115 Y CA -0.225 57.821 58.100 -0.089 0.000 1.377 115 Y CB 0.165 38.562 38.460 -0.104 0.000 1.168 115 Y HN -0.038 nan 8.280 nan 0.000 0.525 116 V N 2.522 122.288 119.914 -0.247 0.000 3.126 116 V HA 0.578 4.516 4.120 -0.302 0.000 0.314 116 V C -2.611 173.229 176.094 -0.424 0.000 1.138 116 V CA -4.456 57.667 62.300 -0.296 0.000 1.034 116 V CB 1.983 33.708 31.823 -0.164 0.000 1.075 116 V HN -0.110 7.958 8.190 -0.204 0.000 0.442 117 P HA 0.071 4.284 4.420 -0.602 -0.154 0.271 117 P C -1.181 175.750 177.300 -0.615 0.000 1.216 117 P CA 0.435 63.072 63.100 -0.772 0.000 0.776 117 P CB 0.426 31.298 31.700 -1.380 0.000 0.881 118 V N 0.429 120.148 119.914 -0.326 0.000 3.497 118 V HA 0.132 4.294 4.120 0.071 0.000 0.272 118 V C -0.431 175.848 176.094 0.308 0.000 1.474 118 V CA -0.132 62.184 62.300 0.028 0.000 1.025 118 V CB 1.652 33.458 31.823 -0.028 0.000 0.820 118 V HN 0.742 8.658 8.190 -0.273 0.110 0.437 119 H N -0.331 118.841 119.070 0.170 0.000 3.029 119 H HA 0.212 4.998 4.556 0.384 0.000 0.358 119 H C -1.197 174.272 175.328 0.235 0.000 1.129 119 H CA -0.292 55.916 56.048 0.265 0.000 1.230 119 H CB 0.883 30.717 29.762 0.120 0.000 1.827 119 H HN -0.716 nan 8.280 nan 0.000 0.530 120 F N 5.342 125.075 119.950 -0.362 0.000 2.404 120 F HA 0.153 4.546 4.527 -0.223 0.000 0.358 120 F C 0.316 175.640 175.800 -0.793 0.000 1.120 120 F CA -1.093 56.599 58.000 -0.514 0.000 1.144 120 F CB 0.933 39.339 39.000 -0.990 0.000 1.133 120 F HN 0.060 nan 8.300 nan 0.000 0.495 121 D N 6.381 126.426 120.400 -0.591 0.000 2.369 121 D HA 0.040 4.495 4.640 -0.308 0.000 0.231 121 D C 0.005 176.273 176.300 -0.053 0.000 0.967 121 D CA 0.017 53.844 54.000 -0.288 0.000 0.905 121 D CB 0.717 41.441 40.800 -0.126 0.000 1.044 121 D HN 0.218 nan 8.370 nan 0.000 0.487 122 A N -0.817 121.939 122.820 -0.107 0.000 2.544 122 A HA 0.105 4.563 4.320 0.231 0.000 0.291 122 A C -2.134 175.488 177.584 0.065 0.000 1.055 122 A CA -0.564 51.522 52.037 0.081 0.000 0.651 122 A CB 0.805 19.817 19.000 0.019 0.000 1.296 122 A HN -0.531 nan 8.150 nan 0.000 0.431 123 S N 1.302 117.105 115.700 0.172 0.000 2.536 123 S HA 0.937 5.483 4.470 0.126 0.000 0.298 123 S C 0.103 174.770 174.600 0.112 0.000 1.083 123 S CA -0.660 57.641 58.200 0.168 0.000 0.995 123 S CB 1.249 64.592 63.200 0.238 0.000 1.058 123 S HN 0.113 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.989 119.914 0.124 0.000 2.409 124 V HA 0.000 4.171 4.120 0.085 0.000 0.244 124 V CA 0.000 62.365 62.300 0.108 0.000 1.235 124 V CB 0.000 31.846 31.823 0.038 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556