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 1rnq_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 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 1.827 122.036 120.200 0.014 0.000 2.321 2 E HA 0.211 4.563 4.350 0.003 0.000 0.281 2 E C -1.231 175.384 176.600 0.025 0.000 0.910 2 E CA -0.455 55.956 56.400 0.019 0.000 0.770 2 E CB 1.836 31.547 29.700 0.018 0.000 1.225 2 E HN 0.464 nan 8.360 nan 0.000 0.417 3 T N 0.568 115.139 114.554 0.029 0.000 2.766 3 T HA 0.359 4.711 4.350 0.003 0.000 0.295 3 T C 1.277 176.005 174.700 0.047 0.000 1.024 3 T CA 0.147 62.267 62.100 0.033 0.000 1.018 3 T CB 1.398 70.284 68.868 0.030 0.000 1.002 3 T HN 0.505 nan 8.240 nan 0.000 0.532 4 A N 0.953 123.802 122.820 0.048 0.000 1.930 4 A HA 0.237 4.559 4.320 0.003 0.000 0.217 4 A C 2.616 180.258 177.584 0.096 0.000 1.175 4 A CA 1.598 53.676 52.037 0.067 0.000 0.627 4 A CB -1.444 17.586 19.000 0.050 0.000 0.815 4 A HN 1.210 nan 8.150 nan 0.000 0.443 5 A N -0.316 122.545 122.820 0.068 0.000 1.929 5 A HA 0.298 4.620 4.320 0.003 0.000 0.216 5 A C 2.442 180.110 177.584 0.140 0.000 1.176 5 A CA 1.629 53.714 52.037 0.080 0.000 0.628 5 A CB -0.828 18.187 19.000 0.025 0.000 0.816 5 A HN 0.946 nan 8.150 nan 0.000 0.444 6 A N -0.038 122.841 122.820 0.097 0.000 1.930 6 A HA -0.137 4.184 4.320 0.003 0.000 0.217 6 A C 2.115 179.753 177.584 0.091 0.000 1.175 6 A CA 1.892 53.981 52.037 0.086 0.000 0.627 6 A CB -0.395 18.637 19.000 0.053 0.000 0.815 6 A HN 0.531 nan 8.150 nan 0.000 0.443 7 K N -1.477 118.979 120.400 0.093 0.000 2.097 7 K HA -0.121 4.201 4.320 0.003 0.000 0.205 7 K C 1.776 178.424 176.600 0.079 0.000 1.050 7 K CA 1.428 57.753 56.287 0.064 0.000 0.938 7 K CB -0.304 32.237 32.500 0.068 0.000 0.718 7 K HN 0.421 nan 8.250 nan 0.000 0.442 8 F N 2.206 122.184 119.950 0.047 0.000 2.134 8 F HA -0.141 4.388 4.527 0.003 0.000 0.299 8 F C 1.716 177.569 175.800 0.088 0.000 1.097 8 F CA 1.701 59.777 58.000 0.126 0.000 1.264 8 F CB -0.008 39.080 39.000 0.147 0.000 1.001 8 F HN 0.104 nan 8.300 nan 0.000 0.479 9 E N 0.083 120.435 120.200 0.253 0.000 2.051 9 E HA -0.263 4.089 4.350 0.003 0.000 0.192 9 E C 2.318 178.905 176.600 -0.021 0.000 0.991 9 E CA 1.353 57.829 56.400 0.127 0.000 0.799 9 E CB -0.347 29.450 29.700 0.162 0.000 0.748 9 E HN 0.398 nan 8.360 nan 0.000 0.449 10 R N 1.001 121.484 120.500 -0.029 0.000 2.096 10 R HA -0.175 4.167 4.340 0.003 0.000 0.235 10 R C 2.073 178.288 176.300 -0.141 0.000 1.127 10 R CA 1.589 57.657 56.100 -0.054 0.000 0.968 10 R CB 0.059 30.336 30.300 -0.039 0.000 0.861 10 R HN 0.223 nan 8.270 nan 0.000 0.440 11 Q N -1.463 118.134 119.800 -0.339 0.000 2.269 11 Q HA -0.067 4.275 4.340 0.003 0.000 0.201 11 Q C 0.924 176.319 176.000 -1.009 0.000 0.946 11 Q CA 0.794 56.202 55.803 -0.658 0.000 0.877 11 Q CB 0.415 28.608 28.738 -0.907 0.000 0.963 11 Q HN 0.574 nan 8.270 nan 0.000 0.472 12 H N -1.801 116.957 119.070 -0.519 0.000 3.170 12 H HA 0.248 4.806 4.556 0.004 0.000 0.264 12 H C 0.082 175.252 175.328 -0.263 0.000 1.113 12 H CA 0.003 55.680 56.048 -0.619 0.000 1.194 12 H CB 0.845 30.029 29.762 -0.965 0.000 1.553 12 H HN 0.098 nan 8.280 nan 0.000 0.538 13 M N 1.453 121.041 119.600 -0.021 0.000 2.157 13 M HA 0.200 4.682 4.480 0.003 0.000 0.354 13 M C -0.404 175.968 176.300 0.121 0.000 1.170 13 M CA -0.156 55.186 55.300 0.069 0.000 1.060 13 M CB 1.387 34.037 32.600 0.084 0.000 1.615 13 M HN -0.021 nan 8.290 nan 0.000 0.460 14 D N 1.168 121.629 120.400 0.101 0.000 2.517 14 D HA 0.298 4.940 4.640 0.003 0.000 0.263 14 D C -0.040 176.364 176.300 0.174 0.000 1.233 14 D CA -0.026 54.045 54.000 0.118 0.000 0.849 14 D CB 0.708 41.582 40.800 0.123 0.000 1.261 14 D HN 0.421 nan 8.370 nan 0.000 0.516 15 S N -0.431 115.343 115.700 0.124 0.000 2.562 15 S HA -0.078 4.394 4.470 0.003 0.000 0.221 15 S C 1.961 176.621 174.600 0.101 0.000 0.975 15 S CA 0.580 58.852 58.200 0.121 0.000 0.918 15 S CB 0.143 63.394 63.200 0.085 0.000 0.772 15 S HN 0.533 nan 8.310 nan 0.000 0.531 16 S N 1.319 117.073 115.700 0.091 0.000 2.453 16 S HA -0.018 4.454 4.470 0.003 0.000 0.231 16 S C 0.777 175.405 174.600 0.047 0.000 1.005 16 S CA 0.330 58.563 58.200 0.056 0.000 0.949 16 S CB -0.402 62.821 63.200 0.038 0.000 0.774 16 S HN 0.390 nan 8.310 nan 0.000 0.510 17 T N 1.444 116.042 114.554 0.074 0.000 2.885 17 T HA 0.542 4.894 4.350 0.003 0.000 0.285 17 T C 0.997 175.632 174.700 -0.109 0.000 1.019 17 T CA -0.249 61.834 62.100 -0.029 0.000 1.010 17 T CB 1.839 70.644 68.868 -0.105 0.000 1.022 17 T HN 0.272 nan 8.240 nan 0.000 0.466 18 S N 0.137 115.735 115.700 -0.170 0.000 2.470 18 S HA 0.515 4.987 4.470 0.003 0.000 0.225 18 S C 0.713 175.106 174.600 -0.345 0.000 1.006 18 S CA 0.143 58.247 58.200 -0.159 0.000 0.934 18 S CB -0.060 63.084 63.200 -0.094 0.000 0.778 18 S HN 1.218 nan 8.310 nan 0.000 0.517 19 A N 0.055 122.528 122.820 -0.577 0.000 2.583 19 A HA 0.733 5.055 4.320 0.003 0.000 0.292 19 A C -0.729 176.460 177.584 -0.659 0.000 1.045 19 A CA -0.502 51.129 52.037 -0.677 0.000 0.672 19 A CB 0.115 18.939 19.000 -0.293 0.000 1.283 19 A HN 1.024 nan 8.150 nan 0.000 0.419 20 A N 0.673 123.099 122.820 -0.657 0.000 2.492 20 A HA 0.514 4.836 4.320 0.003 0.000 0.254 20 A C 1.159 178.585 177.584 -0.262 0.000 1.091 20 A CA 0.507 52.166 52.037 -0.630 0.000 0.768 20 A CB -0.293 18.309 19.000 -0.663 0.000 1.028 20 A HN 1.947 nan 8.150 nan 0.000 0.498 21 S N 1.104 116.722 115.700 -0.138 0.000 2.503 21 S HA 0.208 4.679 4.470 0.003 0.000 0.215 21 S C 0.762 175.351 174.600 -0.017 0.000 1.003 21 S CA 0.422 58.582 58.200 -0.066 0.000 0.910 21 S CB -0.293 62.880 63.200 -0.044 0.000 0.790 21 S HN 1.356 nan 8.310 nan 0.000 0.514 22 S N 1.044 116.759 115.700 0.025 0.000 2.667 22 S HA 0.566 5.038 4.470 0.003 0.000 0.292 22 S C 0.559 175.198 174.600 0.065 0.000 1.126 22 S CA -0.087 58.136 58.200 0.038 0.000 0.881 22 S CB 1.459 64.686 63.200 0.044 0.000 1.132 22 S HN 0.276 nan 8.310 nan 0.000 0.492 23 S N 0.164 115.898 115.700 0.056 0.000 2.607 23 S HA 0.043 4.515 4.470 0.003 0.000 0.224 23 S C 0.846 175.502 174.600 0.093 0.000 0.969 23 S CA 0.197 58.440 58.200 0.072 0.000 0.927 23 S CB -0.724 62.508 63.200 0.053 0.000 0.772 23 S HN 0.691 nan 8.310 nan 0.000 0.533 24 N N 0.208 118.959 118.700 0.086 0.000 2.353 24 N HA 0.084 4.826 4.740 0.003 0.000 0.185 24 N C 0.977 176.528 175.510 0.067 0.000 1.098 24 N CA 0.119 53.210 53.050 0.069 0.000 0.872 24 N CB -0.136 38.373 38.487 0.037 0.000 0.970 24 N HN 0.577 nan 8.380 nan 0.000 0.467 25 Y N 1.351 121.640 120.300 -0.018 0.000 2.081 25 Y HA -0.327 4.225 4.550 0.004 0.000 0.280 25 Y C 2.477 178.333 175.900 -0.073 0.000 1.163 25 Y CA 1.741 59.808 58.100 -0.055 0.000 1.135 25 Y CB -0.500 37.931 38.460 -0.050 0.000 0.970 25 Y HN 0.053 nan 8.280 nan 0.000 0.498 26 c N 0.665 119.339 118.600 0.122 0.000 2.425 26 c HA -0.180 4.392 4.570 0.003 0.000 0.277 26 c C 2.410 176.440 174.090 -0.099 0.000 1.280 26 c CA 1.579 57.912 56.329 0.007 0.000 1.744 26 c CB -1.712 40.895 42.510 0.162 0.000 1.989 26 c HN 0.672 nan 8.230 nan 0.000 0.491 27 N N 0.137 118.853 118.700 0.026 0.000 2.188 27 N HA -0.174 4.568 4.740 0.003 0.000 0.184 27 N C 1.839 177.321 175.510 -0.048 0.000 1.018 27 N CA 1.087 54.181 53.050 0.073 0.000 0.858 27 N CB -0.147 38.404 38.487 0.106 0.000 0.989 27 N HN 0.614 nan 8.380 nan 0.000 0.426 28 Q N -0.073 119.647 119.800 -0.133 0.000 2.020 28 Q HA 0.024 4.366 4.340 0.003 0.000 0.198 28 Q C 1.998 177.833 176.000 -0.276 0.000 0.974 28 Q CA 1.121 56.814 55.803 -0.183 0.000 0.829 28 Q CB 0.090 28.701 28.738 -0.211 0.000 0.894 28 Q HN 0.318 nan 8.270 nan 0.000 0.433 29 M N -0.400 118.905 119.600 -0.492 0.000 2.117 29 M HA -0.110 4.372 4.480 0.003 0.000 0.262 29 M C 2.023 178.156 176.300 -0.278 0.000 1.065 29 M CA 1.283 56.232 55.300 -0.584 0.000 1.114 29 M CB -0.609 31.234 32.600 -1.262 0.000 1.361 29 M HN 0.330 nan 8.290 nan 0.000 0.408 30 M N -0.162 119.315 119.600 -0.204 0.000 2.159 30 M HA -0.176 4.306 4.480 0.003 0.000 0.263 30 M C 2.022 178.277 176.300 -0.075 0.000 1.063 30 M CA 1.485 56.700 55.300 -0.141 0.000 1.110 30 M CB -1.125 31.217 32.600 -0.430 0.000 1.374 30 M HN 0.256 nan 8.290 nan 0.000 0.411 31 K N 0.123 120.480 120.400 -0.072 0.000 2.007 31 K HA -0.057 4.265 4.320 0.003 0.000 0.206 31 K C 1.973 178.546 176.600 -0.044 0.000 1.047 31 K CA 1.688 57.959 56.287 -0.027 0.000 0.937 31 K CB -0.086 32.403 32.500 -0.019 0.000 0.718 31 K HN 0.393 nan 8.250 nan 0.000 0.438 32 S N 0.542 116.190 115.700 -0.086 0.000 2.555 32 S HA 0.018 4.490 4.470 0.003 0.000 0.230 32 S C 1.412 175.975 174.600 -0.061 0.000 0.978 32 S CA 0.491 58.644 58.200 -0.077 0.000 0.934 32 S CB 0.056 63.194 63.200 -0.104 0.000 0.766 32 S HN 0.117 nan 8.310 nan 0.000 0.533 33 R N 1.501 121.971 120.500 -0.049 0.000 2.393 33 R HA 0.269 4.611 4.340 0.003 0.000 0.244 33 R C -0.159 176.125 176.300 -0.027 0.000 0.920 33 R CA -0.095 55.990 56.100 -0.024 0.000 1.076 33 R CB -0.823 29.494 30.300 0.030 0.000 1.119 33 R HN 0.441 nan 8.270 nan 0.000 0.524 34 N N 0.935 119.621 118.700 -0.022 0.000 2.740 34 N HA -0.190 4.552 4.740 0.003 0.000 0.248 34 N C 0.203 175.702 175.510 -0.018 0.000 1.062 34 N CA 0.559 53.602 53.050 -0.012 0.000 0.704 34 N CB -1.535 36.946 38.487 -0.011 0.000 0.968 34 N HN 0.290 nan 8.380 nan 0.000 0.547 35 L N -0.436 120.773 121.223 -0.022 0.000 2.628 35 L HA 0.113 4.455 4.340 0.003 0.000 0.229 35 L C 1.577 178.455 176.870 0.014 0.000 1.137 35 L CA 0.925 55.745 54.840 -0.033 0.000 0.909 35 L CB 0.155 42.166 42.059 -0.080 0.000 1.137 35 L HN 0.291 nan 8.230 nan 0.000 0.470 36 T N -6.016 108.570 114.554 0.054 0.000 3.170 36 T HA 0.132 4.484 4.350 0.003 0.000 0.288 36 T C 1.345 176.124 174.700 0.132 0.000 0.992 36 T CA -0.436 61.741 62.100 0.127 0.000 0.909 36 T CB 0.396 69.390 68.868 0.210 0.000 1.133 36 T HN -0.011 nan 8.240 nan 0.000 0.530 37 K N 1.634 122.066 120.400 0.053 0.000 1.969 37 K HA -0.117 4.205 4.320 0.003 0.000 0.216 37 K C 1.265 177.851 176.600 -0.023 0.000 1.048 37 K CA 2.036 58.353 56.287 0.050 0.000 0.948 37 K CB -0.115 32.394 32.500 0.014 0.000 0.726 37 K HN 0.268 nan 8.250 nan 0.000 0.442 38 D N 0.062 120.370 120.400 -0.153 0.000 2.305 38 D HA -0.002 4.639 4.640 0.003 0.000 0.206 38 D C 0.228 176.090 176.300 -0.730 0.000 0.974 38 D CA 0.602 54.434 54.000 -0.279 0.000 0.871 38 D CB 0.446 41.148 40.800 -0.163 0.000 0.947 38 D HN 0.262 nan 8.370 nan 0.000 0.516 39 R N -1.553 118.535 120.500 -0.687 0.000 2.764 39 R HA 0.430 4.771 4.340 0.003 0.000 0.276 39 R C -1.405 174.739 176.300 -0.259 0.000 1.021 39 R CA -0.727 54.917 56.100 -0.761 0.000 0.870 39 R CB 0.397 30.485 30.300 -0.353 0.000 1.293 39 R HN -0.210 nan 8.270 nan 0.000 0.469 40 c N 1.243 119.810 118.600 -0.054 0.000 2.303 40 c HA 0.431 5.003 4.570 0.003 0.000 0.341 40 c C 0.134 174.291 174.090 0.112 0.000 1.244 40 c CA -0.522 55.881 56.329 0.122 0.000 1.765 40 c CB -0.064 42.510 42.510 0.107 0.000 2.379 40 c HN 0.618 nan 8.230 nan 0.000 0.530 41 K N 4.814 125.306 120.400 0.153 0.000 2.416 41 K HA 0.081 4.402 4.320 0.003 0.000 0.283 41 K C -1.195 175.527 176.600 0.203 0.000 1.037 41 K CA -0.817 55.533 56.287 0.106 0.000 0.995 41 K CB 0.918 33.440 32.500 0.036 0.000 0.938 41 K HN 0.422 nan 8.250 nan 0.000 0.475 42 P HA -0.094 nan 4.420 nan 0.000 0.217 42 P C -0.210 177.192 177.300 0.170 0.000 1.150 42 P CA 0.689 63.865 63.100 0.127 0.000 0.832 42 P CB 0.309 32.046 31.700 0.061 0.000 0.787 43 V N -0.396 119.588 119.914 0.118 0.000 2.733 43 V HA 0.486 4.608 4.120 0.003 0.000 0.306 43 V C -0.897 175.189 176.094 -0.012 0.000 1.084 43 V CA -0.600 61.746 62.300 0.077 0.000 0.905 43 V CB 1.982 33.837 31.823 0.054 0.000 1.010 43 V HN -0.018 nan 8.190 nan 0.000 0.424 44 N N 1.274 119.916 118.700 -0.096 0.000 2.406 44 N HA 0.587 5.329 4.740 0.003 0.000 0.283 44 N C -1.175 174.096 175.510 -0.397 0.000 1.074 44 N CA -0.234 52.653 53.050 -0.272 0.000 0.916 44 N CB 2.382 40.623 38.487 -0.410 0.000 1.639 44 N HN 0.630 nan 8.380 nan 0.000 0.485 45 T N 2.730 116.955 114.554 -0.548 0.000 2.794 45 T HA 0.500 4.852 4.350 0.003 0.000 0.280 45 T C -0.889 173.377 174.700 -0.724 0.000 0.987 45 T CA -0.141 61.574 62.100 -0.641 0.000 0.993 45 T CB 0.202 68.435 68.868 -1.057 0.000 0.939 45 T HN 0.240 nan 8.240 nan 0.000 0.449 46 F N 1.855 121.634 119.950 -0.286 0.000 2.420 46 F HA 0.542 5.070 4.527 0.002 0.000 0.342 46 F C 0.097 175.632 175.800 -0.441 0.000 1.113 46 F CA -0.955 56.870 58.000 -0.292 0.000 1.059 46 F CB 1.360 40.271 39.000 -0.148 0.000 1.128 46 F HN 0.173 nan 8.300 nan 0.000 0.475 47 V N 3.695 123.493 119.914 -0.193 0.000 2.398 47 V HA 0.235 4.357 4.120 0.003 0.000 0.286 47 V C -0.157 175.811 176.094 -0.210 0.000 1.026 47 V CA -0.827 61.370 62.300 -0.172 0.000 0.868 47 V CB 1.042 32.879 31.823 0.023 0.000 0.982 47 V HN 0.627 nan 8.190 nan 0.000 0.443 48 H N 4.155 123.265 119.070 0.067 0.000 2.483 48 H HA 0.501 5.059 4.556 0.003 0.000 0.224 48 H C -0.222 175.132 175.328 0.044 0.000 1.690 48 H CA -0.196 55.879 56.048 0.045 0.000 1.217 48 H CB 0.338 30.100 29.762 -0.000 0.000 1.619 48 H HN 0.637 nan 8.280 nan 0.000 0.528 49 E N 0.624 120.899 120.200 0.125 0.000 2.433 49 E HA 0.232 4.584 4.350 0.003 0.000 0.273 49 E C -0.062 176.593 176.600 0.091 0.000 0.950 49 E CA -0.792 55.668 56.400 0.099 0.000 0.796 49 E CB 1.863 31.615 29.700 0.087 0.000 1.330 49 E HN 0.342 nan 8.360 nan 0.000 0.455 50 S N 0.096 115.842 115.700 0.075 0.000 2.593 50 S HA 0.077 4.549 4.470 0.003 0.000 0.269 50 S C 1.179 175.826 174.600 0.079 0.000 1.334 50 S CA -0.575 57.667 58.200 0.070 0.000 1.015 50 S CB 0.718 63.951 63.200 0.054 0.000 0.912 50 S HN 0.513 nan 8.310 nan 0.000 0.541 51 L N 2.252 123.524 121.223 0.081 0.000 2.012 51 L HA -0.014 4.328 4.340 0.003 0.000 0.210 51 L C 2.604 179.514 176.870 0.066 0.000 1.073 51 L CA 2.486 57.381 54.840 0.092 0.000 0.748 51 L CB -1.707 40.403 42.059 0.085 0.000 0.891 51 L HN 0.960 nan 8.230 nan 0.000 0.431 52 A N -1.046 121.803 122.820 0.048 0.000 1.933 52 A HA -0.230 4.092 4.320 0.003 0.000 0.218 52 A C 1.998 179.600 177.584 0.029 0.000 1.175 52 A CA 1.913 53.969 52.037 0.032 0.000 0.628 52 A CB -0.821 18.196 19.000 0.029 0.000 0.814 52 A HN 0.529 nan 8.150 nan 0.000 0.444 53 D N -0.602 119.822 120.400 0.040 0.000 2.144 53 D HA -0.065 4.577 4.640 0.003 0.000 0.200 53 D C 1.997 178.318 176.300 0.035 0.000 0.978 53 D CA 1.189 55.213 54.000 0.039 0.000 0.833 53 D CB -0.176 40.654 40.800 0.050 0.000 0.961 53 D HN 0.223 nan 8.370 nan 0.000 0.470 54 V N 0.553 120.500 119.914 0.056 0.000 2.379 54 V HA -0.194 3.928 4.120 0.003 0.000 0.245 54 V C 2.362 178.452 176.094 -0.007 0.000 1.044 54 V CA 1.357 63.697 62.300 0.066 0.000 1.036 54 V CB -0.437 31.485 31.823 0.165 0.000 0.664 54 V HN 0.185 nan 8.190 nan 0.000 0.453 55 Q N 0.013 119.802 119.800 -0.019 0.000 2.124 55 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 55 Q C 2.350 178.295 176.000 -0.092 0.000 0.977 55 Q CA 1.646 57.403 55.803 -0.077 0.000 0.850 55 Q CB -0.397 28.315 28.738 -0.044 0.000 0.901 55 Q HN 0.667 nan 8.270 nan 0.000 0.429 56 A N 0.312 123.099 122.820 -0.056 0.000 2.125 56 A HA -0.106 4.216 4.320 0.003 0.000 0.219 56 A C 2.190 179.709 177.584 -0.109 0.000 1.156 56 A CA 0.911 52.912 52.037 -0.061 0.000 0.671 56 A CB -0.385 18.603 19.000 -0.019 0.000 0.794 56 A HN 0.212 nan 8.150 nan 0.000 0.459 57 V N -1.065 118.776 119.914 -0.123 0.000 2.626 57 V HA -0.276 3.846 4.120 0.003 0.000 0.252 57 V C 2.270 178.213 176.094 -0.251 0.000 1.067 57 V CA 1.710 63.915 62.300 -0.158 0.000 1.081 57 V CB -1.068 30.694 31.823 -0.103 0.000 0.686 57 V HN 0.707 nan 8.190 nan 0.000 0.468 58 c N 0.827 119.223 118.600 -0.341 0.000 2.443 58 c HA -0.030 4.542 4.570 0.003 0.000 0.290 58 c C 2.448 176.107 174.090 -0.719 0.000 1.476 58 c CA 1.118 57.045 56.329 -0.669 0.000 1.772 58 c CB -1.630 40.591 42.510 -0.482 0.000 1.714 58 c HN 0.729 nan 8.230 nan 0.000 0.562 59 S N -1.543 113.937 115.700 -0.367 0.000 2.663 59 S HA 0.226 4.698 4.470 0.003 0.000 0.243 59 S C 0.324 174.843 174.600 -0.135 0.000 1.009 59 S CA -0.411 57.663 58.200 -0.209 0.000 0.988 59 S CB 0.032 63.174 63.200 -0.096 0.000 0.896 59 S HN 0.699 nan 8.310 nan 0.000 0.502 60 Q N 0.980 120.649 119.800 -0.218 0.000 3.042 60 Q HA 0.436 4.778 4.340 0.003 0.000 0.201 60 Q C -0.611 175.317 176.000 -0.120 0.000 1.156 60 Q CA -0.904 54.641 55.803 -0.430 0.000 0.440 60 Q CB 0.089 28.281 28.738 -0.910 0.000 5.406 60 Q HN 0.128 nan 8.270 nan 0.000 0.316 61 K N 2.368 122.646 120.400 -0.203 0.000 2.363 61 K HA 0.026 4.348 4.320 0.003 0.000 0.289 61 K C -0.605 176.024 176.600 0.048 0.000 1.063 61 K CA 0.282 56.602 56.287 0.054 0.000 0.967 61 K CB -0.241 32.301 32.500 0.070 0.000 0.987 61 K HN 0.405 nan 8.250 nan 0.000 0.473 62 N N 4.337 123.055 118.700 0.031 0.000 2.420 62 N HA 0.151 4.893 4.740 0.003 0.000 0.262 62 N C -0.717 174.663 175.510 -0.217 0.000 1.144 62 N CA -0.269 52.626 53.050 -0.259 0.000 0.952 62 N CB 0.463 38.884 38.487 -0.109 0.000 1.081 62 N HN 0.357 nan 8.380 nan 0.000 0.480 63 V N 0.547 120.284 119.914 -0.295 0.000 3.102 63 V HA 0.808 4.930 4.120 0.003 0.000 0.312 63 V C 0.019 176.000 176.094 -0.189 0.000 1.135 63 V CA -1.280 60.910 62.300 -0.183 0.000 1.022 63 V CB 1.007 32.745 31.823 -0.141 0.000 1.056 63 V HN 0.644 nan 8.190 nan 0.000 0.436 64 A N 0.508 123.254 122.820 -0.122 0.000 2.388 64 A HA 0.572 4.894 4.320 0.003 0.000 0.257 64 A C 0.422 177.953 177.584 -0.088 0.000 1.095 64 A CA -0.138 51.840 52.037 -0.099 0.000 0.791 64 A CB -0.080 18.881 19.000 -0.064 0.000 1.029 64 A HN 1.135 nan 8.150 nan 0.000 0.489 65 c N 1.258 119.815 118.600 -0.072 0.000 2.580 65 c HA 0.213 4.785 4.570 0.003 0.000 0.371 65 c C 2.118 176.197 174.090 -0.018 0.000 1.308 65 c CA -0.525 55.782 56.329 -0.037 0.000 2.428 65 c CB 0.340 42.843 42.510 -0.011 0.000 2.529 65 c HN 1.023 nan 8.230 nan 0.000 0.657 66 K N 1.186 121.592 120.400 0.010 0.000 2.209 66 K HA -0.154 4.168 4.320 0.003 0.000 0.204 66 K C 1.507 178.110 176.600 0.005 0.000 1.048 66 K CA 1.783 58.078 56.287 0.013 0.000 0.940 66 K CB -0.184 32.337 32.500 0.035 0.000 0.729 66 K HN 0.772 nan 8.250 nan 0.000 0.451 67 N N -0.803 117.896 118.700 -0.001 0.000 2.463 67 N HA -0.040 4.702 4.740 0.003 0.000 0.181 67 N C 1.061 176.558 175.510 -0.021 0.000 1.078 67 N CA 1.212 54.252 53.050 -0.016 0.000 0.902 67 N CB 0.405 38.869 38.487 -0.038 0.000 0.970 67 N HN 0.206 nan 8.380 nan 0.000 0.451 68 G N -1.086 107.700 108.800 -0.023 0.000 2.218 68 G HA2 -0.265 3.697 3.960 0.003 0.000 0.216 68 G HA3 -0.265 3.697 3.960 0.003 0.000 0.216 68 G C -0.236 174.644 174.900 -0.032 0.000 0.994 68 G CA 0.002 45.086 45.100 -0.026 0.000 0.637 68 G HN 0.476 nan 8.290 nan 0.000 0.505 69 Q N 0.503 120.282 119.800 -0.036 0.000 2.417 69 Q HA 0.482 4.824 4.340 0.003 0.000 0.241 69 Q C 1.070 177.038 176.000 -0.053 0.000 1.008 69 Q CA 0.802 56.583 55.803 -0.038 0.000 0.901 69 Q CB 0.519 29.234 28.738 -0.038 0.000 1.259 69 Q HN 0.409 nan 8.270 nan 0.000 0.489 70 T N -2.478 112.044 114.554 -0.053 0.000 3.269 70 T HA 0.137 4.489 4.350 0.003 0.000 0.269 70 T C 0.110 174.738 174.700 -0.120 0.000 0.993 70 T CA -0.416 61.630 62.100 -0.089 0.000 0.909 70 T CB -0.863 67.964 68.868 -0.069 0.000 1.115 70 T HN 0.716 nan 8.240 nan 0.000 0.543 71 N N -0.422 118.226 118.700 -0.087 0.000 2.380 71 N HA 0.307 5.049 4.740 0.003 0.000 0.255 71 N C -0.319 175.099 175.510 -0.154 0.000 1.158 71 N CA -0.618 52.413 53.050 -0.031 0.000 0.878 71 N CB 0.019 38.567 38.487 0.101 0.000 1.138 71 N HN 0.180 nan 8.380 nan 0.000 0.509 72 c N 0.708 119.090 118.600 -0.363 0.000 2.358 72 c HA 0.488 5.060 4.570 0.003 0.000 0.342 72 c C -0.865 172.788 174.090 -0.729 0.000 1.234 72 c CA -0.335 55.789 56.329 -0.341 0.000 1.969 72 c CB -0.456 41.940 42.510 -0.190 0.000 2.346 72 c HN 0.430 nan 8.230 nan 0.000 0.525 73 Y N 1.127 121.358 120.300 -0.115 0.000 2.442 73 Y HA 0.488 5.040 4.550 0.003 0.000 0.344 73 Y C -0.008 175.796 175.900 -0.160 0.000 0.976 73 Y CA -0.480 57.543 58.100 -0.128 0.000 1.040 73 Y CB 1.163 39.541 38.460 -0.137 0.000 1.228 73 Y HN 0.602 nan 8.280 nan 0.000 0.451 74 Q N 2.146 121.922 119.800 -0.040 0.000 2.293 74 Q HA 0.486 4.828 4.340 0.003 0.000 0.261 74 Q C -0.588 175.352 176.000 -0.100 0.000 0.960 74 Q CA -0.867 54.892 55.803 -0.074 0.000 0.882 74 Q CB 1.243 29.929 28.738 -0.088 0.000 1.275 74 Q HN 0.803 nan 8.270 nan 0.000 0.445 75 S N 3.172 118.849 115.700 -0.038 0.000 2.549 75 S HA 0.047 4.519 4.470 0.003 0.000 0.283 75 S C 0.375 175.035 174.600 0.100 0.000 1.320 75 S CA -0.339 57.847 58.200 -0.024 0.000 1.058 75 S CB 0.354 63.588 63.200 0.056 0.000 0.882 75 S HN 0.666 nan 8.310 nan 0.000 0.498 76 Y N 2.320 122.689 120.300 0.116 0.000 2.242 76 Y HA 0.025 4.577 4.550 0.004 0.000 0.291 76 Y C 1.864 177.892 175.900 0.213 0.000 1.137 76 Y CA 0.768 58.934 58.100 0.109 0.000 1.181 76 Y CB -0.792 37.710 38.460 0.070 0.000 0.989 76 Y HN 0.902 nan 8.280 nan 0.000 0.527 77 S N -1.205 114.696 115.700 0.336 0.000 2.726 77 S HA 0.539 5.011 4.470 0.003 0.000 0.308 77 S C 0.061 174.686 174.600 0.042 0.000 1.115 77 S CA -0.517 57.813 58.200 0.217 0.000 0.965 77 S CB 1.681 64.960 63.200 0.132 0.000 1.145 77 S HN 0.193 nan 8.310 nan 0.000 0.532 78 T N -0.451 113.998 114.554 -0.175 0.000 2.868 78 T HA 0.603 4.955 4.350 0.003 0.000 0.292 78 T C -0.060 174.591 174.700 -0.082 0.000 1.028 78 T CA -0.575 61.354 62.100 -0.286 0.000 1.059 78 T CB 0.004 68.702 68.868 -0.283 0.000 0.991 78 T HN 0.685 nan 8.240 nan 0.000 0.531 79 M N 1.199 120.771 119.600 -0.047 0.000 2.593 79 M HA 0.385 4.867 4.480 0.003 0.000 0.290 79 M C -0.067 176.252 176.300 0.033 0.000 1.244 79 M CA -0.908 54.403 55.300 0.018 0.000 0.857 79 M CB 2.713 35.345 32.600 0.052 0.000 1.738 79 M HN 0.751 nan 8.290 nan 0.000 0.461 80 S N 2.664 118.402 115.700 0.064 0.000 2.481 80 S HA 0.598 5.070 4.470 0.003 0.000 0.276 80 S C -0.709 173.982 174.600 0.150 0.000 1.247 80 S CA -0.547 57.713 58.200 0.100 0.000 1.053 80 S CB -0.380 62.891 63.200 0.119 0.000 0.925 80 S HN 0.514 nan 8.310 nan 0.000 0.491 81 I N 1.786 122.430 120.570 0.123 0.000 3.174 81 I HA 0.749 4.921 4.170 0.003 0.000 0.313 81 I C -0.895 175.269 176.117 0.079 0.000 1.155 81 I CA -0.788 60.545 61.300 0.055 0.000 0.977 81 I CB 2.497 40.509 38.000 0.019 0.000 1.248 81 I HN 0.338 nan 8.210 nan 0.000 0.453 82 T N 1.568 116.142 114.554 0.032 0.000 2.937 82 T HA 0.316 4.668 4.350 0.003 0.000 0.297 82 T C -1.311 173.433 174.700 0.073 0.000 0.991 82 T CA -0.230 61.916 62.100 0.076 0.000 0.990 82 T CB 1.132 70.051 68.868 0.085 0.000 0.991 82 T HN 0.805 nan 8.240 nan 0.000 0.440 83 D N 1.620 122.052 120.400 0.053 0.000 2.232 83 D HA 0.457 5.099 4.640 0.003 0.000 0.242 83 D C -0.714 175.643 176.300 0.095 0.000 1.093 83 D CA -0.332 53.686 54.000 0.030 0.000 0.845 83 D CB 0.597 41.414 40.800 0.029 0.000 1.124 83 D HN 0.472 nan 8.370 nan 0.000 0.467 84 c N 4.428 123.081 118.600 0.088 0.000 2.319 84 c HA 0.645 5.217 4.570 0.003 0.000 0.323 84 c C -0.114 174.091 174.090 0.192 0.000 1.277 84 c CA -0.787 55.628 56.329 0.143 0.000 1.517 84 c CB 0.159 42.702 42.510 0.055 0.000 2.206 84 c HN 0.650 nan 8.230 nan 0.000 0.486 85 R N 1.825 122.497 120.500 0.286 0.000 2.532 85 R HA 0.333 4.675 4.340 0.003 0.000 0.297 85 R C -0.397 176.040 176.300 0.229 0.000 0.984 85 R CA -0.330 55.917 56.100 0.244 0.000 0.884 85 R CB 1.108 31.483 30.300 0.125 0.000 1.182 85 R HN 0.848 nan 8.270 nan 0.000 0.442 86 E N 1.733 121.987 120.200 0.091 0.000 2.413 86 E HA -0.011 4.341 4.350 0.003 0.000 0.263 86 E C -0.240 176.284 176.600 -0.127 0.000 1.015 86 E CA 0.281 56.514 56.400 -0.278 0.000 0.916 86 E CB 0.753 30.301 29.700 -0.254 0.000 0.947 86 E HN 0.639 nan 8.360 nan 0.000 0.440 87 T N 0.326 114.791 114.554 -0.149 0.000 2.816 87 T HA 0.262 4.614 4.350 0.003 0.000 0.282 87 T C 1.279 175.942 174.700 -0.061 0.000 0.993 87 T CA -0.369 61.691 62.100 -0.066 0.000 0.994 87 T CB 1.433 70.271 68.868 -0.051 0.000 1.025 87 T HN 0.492 nan 8.240 nan 0.000 0.529 88 G N 0.065 108.845 108.800 -0.033 0.000 2.471 88 G HA2 -0.121 3.841 3.960 0.003 0.000 0.219 88 G HA3 -0.121 3.841 3.960 0.003 0.000 0.219 88 G C 1.570 176.452 174.900 -0.030 0.000 1.125 88 G CA 0.683 45.768 45.100 -0.025 0.000 0.775 88 G HN 0.898 nan 8.290 nan 0.000 0.548 89 S N -0.436 115.243 115.700 -0.035 0.000 2.528 89 S HA 0.221 4.693 4.470 0.003 0.000 0.219 89 S C 1.269 175.841 174.600 -0.047 0.000 0.985 89 S CA 0.365 58.545 58.200 -0.033 0.000 0.914 89 S CB 0.056 63.240 63.200 -0.027 0.000 0.776 89 S HN 0.217 nan 8.310 nan 0.000 0.526 90 S N 3.023 118.678 115.700 -0.075 0.000 2.560 90 S HA 0.328 4.800 4.470 0.003 0.000 0.284 90 S C -0.398 174.169 174.600 -0.055 0.000 1.327 90 S CA -0.354 57.788 58.200 -0.097 0.000 1.055 90 S CB -0.008 63.074 63.200 -0.196 0.000 0.868 90 S HN 0.543 nan 8.310 nan 0.000 0.506 91 K N 4.182 124.563 120.400 -0.032 0.000 2.553 91 K HA 0.172 4.494 4.320 0.003 0.000 0.250 91 K C -1.375 175.246 176.600 0.035 0.000 0.953 91 K CA -0.773 55.518 56.287 0.007 0.000 0.800 91 K CB 0.116 32.611 32.500 -0.008 0.000 1.243 91 K HN 0.583 nan 8.250 nan 0.000 0.435 92 Y N 5.248 125.533 120.300 -0.025 0.000 2.712 92 Y HA 0.061 4.611 4.550 -0.000 0.000 0.333 92 Y C -1.157 174.738 175.900 -0.008 0.000 1.225 92 Y CA -0.751 57.343 58.100 -0.010 0.000 1.499 92 Y CB 0.763 39.222 38.460 -0.002 0.000 1.288 92 Y HN 0.547 nan 8.280 nan 0.000 0.575 93 P HA 0.091 nan 4.420 nan 0.000 0.263 93 P C -1.017 176.117 177.300 -0.276 0.000 1.448 93 P CA 0.173 62.678 63.100 -0.991 0.000 0.983 93 P CB 0.268 31.339 31.700 -1.049 0.000 1.481 94 N N 0.828 119.440 118.700 -0.147 0.000 2.949 94 N HA 0.124 4.866 4.740 0.003 0.000 0.243 94 N C -0.283 175.213 175.510 -0.023 0.000 1.113 94 N CA -0.150 52.862 53.050 -0.064 0.000 0.980 94 N CB 0.185 38.634 38.487 -0.063 0.000 1.256 94 N HN 0.116 nan 8.380 nan 0.000 0.508 95 c N 1.234 119.850 118.600 0.026 0.000 2.527 95 c HA 0.719 5.291 4.570 0.003 0.000 0.396 95 c C 0.969 175.024 174.090 -0.059 0.000 1.289 95 c CA -0.750 55.573 56.329 -0.010 0.000 2.047 95 c CB -0.423 42.175 42.510 0.147 0.000 2.568 95 c HN 0.641 nan 8.230 nan 0.000 0.573 96 A N 3.067 125.741 122.820 -0.242 0.000 2.393 96 A HA 0.835 5.157 4.320 0.003 0.000 0.306 96 A C -1.482 175.894 177.584 -0.347 0.000 1.050 96 A CA -0.344 51.606 52.037 -0.146 0.000 0.724 96 A CB 0.751 19.701 19.000 -0.084 0.000 1.248 96 A HN 0.797 nan 8.150 nan 0.000 0.424 97 Y N 0.517 120.840 120.300 0.038 0.000 2.536 97 Y HA 0.553 5.105 4.550 0.003 0.000 0.347 97 Y C 0.241 176.172 175.900 0.052 0.000 1.000 97 Y CA -0.633 57.496 58.100 0.048 0.000 1.051 97 Y CB 2.255 40.753 38.460 0.063 0.000 1.259 97 Y HN 0.683 nan 8.280 nan 0.000 0.468 98 K N 1.246 121.771 120.400 0.209 0.000 2.185 98 K HA 0.472 4.794 4.320 0.003 0.000 0.269 98 K C -1.107 175.592 176.600 0.165 0.000 0.987 98 K CA -0.346 56.026 56.287 0.143 0.000 0.865 98 K CB 0.910 33.466 32.500 0.094 0.000 1.090 98 K HN 0.715 nan 8.250 nan 0.000 0.450 99 T N 2.931 117.570 114.554 0.141 0.000 2.767 99 T HA 0.248 4.600 4.350 0.003 0.000 0.288 99 T C -0.833 173.919 174.700 0.086 0.000 0.963 99 T CA -0.306 61.878 62.100 0.139 0.000 1.019 99 T CB 1.243 70.199 68.868 0.146 0.000 0.923 99 T HN 0.518 nan 8.240 nan 0.000 0.468 100 T N 3.654 118.253 114.554 0.075 0.000 2.930 100 T HA 0.331 4.683 4.350 0.003 0.000 0.313 100 T C -0.417 174.300 174.700 0.028 0.000 1.019 100 T CA -0.744 61.383 62.100 0.045 0.000 1.004 100 T CB 1.479 70.375 68.868 0.046 0.000 0.987 100 T HN 0.459 nan 8.240 nan 0.000 0.456 101 Q N 2.550 122.351 119.800 0.002 0.000 2.261 101 Q HA 0.744 5.086 4.340 0.003 0.000 0.252 101 Q C -0.761 175.240 176.000 0.001 0.000 0.915 101 Q CA -0.190 55.604 55.803 -0.015 0.000 0.915 101 Q CB 0.855 29.556 28.738 -0.061 0.000 1.204 101 Q HN 0.901 nan 8.270 nan 0.000 0.421 102 A N 3.857 126.685 122.820 0.012 0.000 2.564 102 A HA 0.586 4.908 4.320 0.003 0.000 0.291 102 A C -1.551 176.042 177.584 0.015 0.000 1.102 102 A CA -0.896 51.148 52.037 0.012 0.000 0.660 102 A CB 1.334 20.347 19.000 0.021 0.000 1.283 102 A HN 0.782 nan 8.150 nan 0.000 0.430 103 N N 1.169 119.869 118.700 0.001 0.000 2.483 103 N HA 0.460 5.202 4.740 0.003 0.000 0.267 103 N C -1.261 174.221 175.510 -0.048 0.000 0.998 103 N CA -0.311 52.729 53.050 -0.016 0.000 0.918 103 N CB 1.473 39.944 38.487 -0.026 0.000 1.215 103 N HN 0.725 nan 8.380 nan 0.000 0.500 104 K N 0.662 121.029 120.400 -0.054 0.000 2.571 104 K HA 0.353 4.675 4.320 0.003 0.000 0.289 104 K C -1.165 175.359 176.600 -0.128 0.000 1.028 104 K CA -0.745 55.475 56.287 -0.111 0.000 0.895 104 K CB 1.228 33.729 32.500 0.002 0.000 1.534 104 K HN 0.303 nan 8.250 nan 0.000 0.421 105 H N 0.581 119.677 119.070 0.044 0.000 2.707 105 H HA 0.315 4.873 4.556 0.003 0.000 0.359 105 H C 0.135 175.471 175.328 0.015 0.000 1.113 105 H CA -0.029 56.037 56.048 0.029 0.000 1.422 105 H CB 0.597 30.369 29.762 0.017 0.000 1.443 105 H HN 0.512 nan 8.280 nan 0.000 0.591 106 I N -0.143 120.483 120.570 0.094 0.000 2.750 106 I HA 0.561 4.733 4.170 0.003 0.000 0.308 106 I C -0.829 175.178 176.117 -0.183 0.000 1.016 106 I CA -0.975 60.296 61.300 -0.047 0.000 1.098 106 I CB 1.749 39.759 38.000 0.017 0.000 1.279 106 I HN 0.390 nan 8.210 nan 0.000 0.454 107 I N 5.170 125.491 120.570 -0.414 0.000 2.436 107 I HA 0.556 4.728 4.170 0.003 0.000 0.289 107 I C -0.516 175.305 176.117 -0.493 0.000 1.010 107 I CA -0.918 60.181 61.300 -0.334 0.000 1.098 107 I CB 2.003 39.857 38.000 -0.243 0.000 1.266 107 I HN 0.576 nan 8.210 nan 0.000 0.434 108 V N 2.495 122.237 119.914 -0.286 0.000 2.962 108 V HA 0.938 5.060 4.120 0.003 0.000 0.313 108 V C -0.300 175.734 176.094 -0.100 0.000 1.099 108 V CA -0.796 61.347 62.300 -0.262 0.000 0.971 108 V CB 1.757 33.434 31.823 -0.245 0.000 1.028 108 V HN 0.753 nan 8.190 nan 0.000 0.430 109 A N 1.777 124.566 122.820 -0.051 0.000 2.290 109 A HA 0.798 5.120 4.320 0.003 0.000 0.310 109 A C -0.119 177.405 177.584 -0.100 0.000 1.202 109 A CA -0.329 51.719 52.037 0.017 0.000 0.837 109 A CB 0.459 19.550 19.000 0.152 0.000 1.139 109 A HN 1.173 nan 8.150 nan 0.000 0.509 110 c N 1.462 119.972 118.600 -0.150 0.000 2.562 110 c HA 0.932 5.504 4.570 0.003 0.000 0.332 110 c C -0.107 173.660 174.090 -0.538 0.000 1.201 110 c CA -0.417 55.601 56.329 -0.518 0.000 1.803 110 c CB 1.125 43.003 42.510 -1.054 0.000 2.328 110 c HN 1.027 nan 8.230 nan 0.000 0.500 111 E N 0.350 120.239 120.200 -0.517 0.000 2.417 111 E HA 0.588 4.940 4.350 0.003 0.000 0.280 111 E C -0.239 176.378 176.600 0.029 0.000 1.112 111 E CA -0.304 56.034 56.400 -0.103 0.000 0.863 111 E CB 0.728 30.441 29.700 0.022 0.000 1.346 111 E HN 1.554 nan 8.360 nan 0.000 0.443 112 G N 0.988 109.886 108.800 0.164 0.000 2.568 112 G HA2 -0.114 3.848 3.960 0.003 0.000 0.222 112 G HA3 -0.114 3.848 3.960 0.003 0.000 0.222 112 G C -0.953 174.036 174.900 0.147 0.000 1.321 112 G CA -0.062 45.109 45.100 0.119 0.000 0.893 112 G HN 0.929 nan 8.290 nan 0.000 0.569 113 N N 1.161 119.909 118.700 0.080 0.000 2.599 113 N HA 0.571 5.313 4.740 0.003 0.000 0.283 113 N C -1.934 173.599 175.510 0.038 0.000 1.160 113 N CA -0.630 52.455 53.050 0.059 0.000 0.869 113 N CB 1.277 39.784 38.487 0.034 0.000 1.448 113 N HN 0.732 nan 8.380 nan 0.000 0.535 114 P HA 0.148 nan 4.420 nan 0.000 0.274 114 P C -0.927 176.431 177.300 0.096 0.000 1.231 114 P CA -0.174 62.959 63.100 0.054 0.000 0.790 114 P CB 0.485 32.203 31.700 0.030 0.000 0.951 115 Y N 2.348 122.611 120.300 -0.062 0.000 2.674 115 Y HA 0.282 4.834 4.550 0.004 0.000 0.354 115 Y C 0.285 176.116 175.900 -0.115 0.000 1.089 115 Y CA -0.270 57.780 58.100 -0.083 0.000 1.444 115 Y CB -0.477 37.919 38.460 -0.105 0.000 1.187 115 Y HN 0.202 nan 8.280 nan 0.000 0.523 116 V N 3.990 123.763 119.914 -0.235 0.000 3.102 116 V HA 0.723 4.845 4.120 0.003 0.000 0.312 116 V C -2.862 172.984 176.094 -0.412 0.000 1.135 116 V CA -3.397 58.737 62.300 -0.277 0.000 1.022 116 V CB 1.919 33.647 31.823 -0.157 0.000 1.056 116 V HN 0.430 nan 8.190 nan 0.000 0.436 117 P HA 0.241 nan 4.420 nan 0.000 0.267 117 P C 0.441 177.307 177.300 -0.723 0.000 1.205 117 P CA 0.373 63.016 63.100 -0.762 0.000 0.765 117 P CB 0.885 31.875 31.700 -1.183 0.000 0.828 118 V N -0.212 119.465 119.914 -0.395 0.000 3.451 118 V HA 0.368 4.490 4.120 0.003 0.000 0.288 118 V C -0.002 176.237 176.094 0.241 0.000 1.502 118 V CA 0.262 62.528 62.300 -0.057 0.000 1.026 118 V CB -0.699 31.115 31.823 -0.015 0.000 0.840 118 V HN 0.574 nan 8.190 nan 0.000 0.437 119 H N -0.213 118.913 119.070 0.094 0.000 3.029 119 H HA 0.594 5.152 4.556 0.003 0.000 0.358 119 H C -1.996 173.486 175.328 0.258 0.000 1.129 119 H CA -1.014 55.182 56.048 0.246 0.000 1.230 119 H CB 1.914 31.731 29.762 0.092 0.000 1.827 119 H HN 0.131 nan 8.280 nan 0.000 0.530 120 F N 4.641 124.311 119.950 -0.467 0.000 2.371 120 F HA 0.218 4.747 4.527 0.003 0.000 0.363 120 F C 0.536 175.877 175.800 -0.764 0.000 1.122 120 F CA -0.122 57.545 58.000 -0.554 0.000 1.129 120 F CB 0.881 39.329 39.000 -0.919 0.000 1.173 120 F HN 0.807 nan 8.300 nan 0.000 0.489 121 D N 3.570 123.519 120.400 -0.753 0.000 2.214 121 D HA 0.360 5.002 4.640 0.003 0.000 0.217 121 D C -0.165 176.025 176.300 -0.183 0.000 0.973 121 D CA 1.207 54.988 54.000 -0.365 0.000 0.880 121 D CB 0.413 41.105 40.800 -0.180 0.000 1.031 121 D HN 0.566 nan 8.370 nan 0.000 0.468 122 A N -1.166 121.469 122.820 -0.308 0.000 2.564 122 A HA 0.604 4.925 4.320 0.003 0.000 0.291 122 A C -1.348 176.198 177.584 -0.063 0.000 1.102 122 A CA -0.295 51.711 52.037 -0.050 0.000 0.660 122 A CB 1.052 20.040 19.000 -0.020 0.000 1.283 122 A HN 0.184 nan 8.150 nan 0.000 0.430 123 S N -0.530 115.244 115.700 0.124 0.000 2.513 123 S HA 0.846 5.318 4.470 0.003 0.000 0.299 123 S C -0.530 174.128 174.600 0.097 0.000 1.087 123 S CA -0.112 58.172 58.200 0.141 0.000 1.012 123 S CB 1.244 64.583 63.200 0.232 0.000 1.044 123 S HN 2.326 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.982 119.914 0.114 0.000 2.409 124 V HA 0.000 4.122 4.120 0.003 0.000 0.244 124 V CA 0.000 62.371 62.300 0.118 0.000 1.235 124 V CB 0.000 31.870 31.823 0.079 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556