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 1rbx_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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 2.193 122.404 120.200 0.019 0.000 2.529 2 E HA -0.031 4.320 4.350 0.001 0.000 0.259 2 E C -0.331 176.287 176.600 0.030 0.000 0.966 2 E CA 0.281 56.696 56.400 0.024 0.000 0.937 2 E CB 0.573 30.286 29.700 0.022 0.000 0.923 2 E HN 0.472 nan 8.360 nan 0.000 0.468 3 T N 1.403 115.978 114.554 0.035 0.000 2.868 3 T HA 0.361 4.712 4.350 0.001 0.000 0.292 3 T C 1.199 175.933 174.700 0.057 0.000 1.028 3 T CA -0.238 61.886 62.100 0.040 0.000 1.059 3 T CB 1.620 70.510 68.868 0.037 0.000 0.991 3 T HN 0.507 nan 8.240 nan 0.000 0.531 4 A N 1.641 124.496 122.820 0.059 0.000 1.940 4 A HA 0.145 4.466 4.320 0.001 0.000 0.219 4 A C 2.655 180.310 177.584 0.119 0.000 1.176 4 A CA 1.887 53.974 52.037 0.084 0.000 0.631 4 A CB -1.544 17.496 19.000 0.067 0.000 0.814 4 A HN 1.270 nan 8.150 nan 0.000 0.446 5 A N -0.190 122.679 122.820 0.083 0.000 1.902 5 A HA 0.152 4.473 4.320 0.001 0.000 0.217 5 A C 2.508 180.182 177.584 0.150 0.000 1.181 5 A CA 2.148 54.240 52.037 0.090 0.000 0.623 5 A CB -1.001 18.020 19.000 0.035 0.000 0.818 5 A HN 1.067 nan 8.150 nan 0.000 0.443 6 A N -0.380 122.503 122.820 0.104 0.000 1.930 6 A HA -0.129 4.192 4.320 0.001 0.000 0.217 6 A C 2.144 179.784 177.584 0.094 0.000 1.175 6 A CA 1.852 53.944 52.037 0.091 0.000 0.627 6 A CB -0.433 18.601 19.000 0.057 0.000 0.815 6 A HN 0.535 nan 8.150 nan 0.000 0.443 7 K N -1.310 119.148 120.400 0.096 0.000 2.057 7 K HA -0.183 4.137 4.320 0.001 0.000 0.207 7 K C 1.825 178.474 176.600 0.081 0.000 1.049 7 K CA 1.706 58.033 56.287 0.068 0.000 0.931 7 K CB -0.349 32.196 32.500 0.075 0.000 0.714 7 K HN 0.416 nan 8.250 nan 0.000 0.440 8 F N 2.316 122.300 119.950 0.058 0.000 2.095 8 F HA -0.186 4.342 4.527 0.002 0.000 0.298 8 F C 1.932 177.788 175.800 0.092 0.000 1.104 8 F CA 1.796 59.877 58.000 0.136 0.000 1.232 8 F CB -0.025 39.053 39.000 0.129 0.000 0.987 8 F HN 0.147 nan 8.300 nan 0.000 0.475 9 E N -0.133 120.198 120.200 0.218 0.000 2.051 9 E HA -0.277 4.074 4.350 0.001 0.000 0.192 9 E C 2.343 178.924 176.600 -0.032 0.000 0.991 9 E CA 1.339 57.803 56.400 0.107 0.000 0.799 9 E CB -0.301 29.482 29.700 0.138 0.000 0.748 9 E HN 0.397 nan 8.360 nan 0.000 0.449 10 R N 0.899 121.374 120.500 -0.042 0.000 2.075 10 R HA -0.149 4.191 4.340 0.001 0.000 0.232 10 R C 2.145 178.348 176.300 -0.162 0.000 1.126 10 R CA 1.485 57.546 56.100 -0.065 0.000 0.963 10 R CB 0.083 30.356 30.300 -0.045 0.000 0.858 10 R HN 0.185 nan 8.270 nan 0.000 0.435 11 Q N -1.471 118.114 119.800 -0.358 0.000 2.245 11 Q HA -0.073 4.268 4.340 0.001 0.000 0.201 11 Q C 0.938 176.250 176.000 -1.147 0.000 0.955 11 Q CA 0.835 56.211 55.803 -0.712 0.000 0.870 11 Q CB 0.437 28.623 28.738 -0.921 0.000 0.945 11 Q HN 0.595 nan 8.270 nan 0.000 0.461 12 H N -2.086 116.604 119.070 -0.633 0.000 3.440 12 H HA 0.235 4.792 4.556 0.002 0.000 0.259 12 H C 0.137 175.233 175.328 -0.387 0.000 1.120 12 H CA -0.041 55.543 56.048 -0.773 0.000 1.191 12 H CB 0.884 30.000 29.762 -1.077 0.000 1.537 12 H HN 0.094 nan 8.280 nan 0.000 0.547 13 M N 1.620 121.161 119.600 -0.098 0.000 2.209 13 M HA 0.198 4.679 4.480 0.001 0.000 0.355 13 M C -0.438 175.914 176.300 0.086 0.000 1.171 13 M CA -0.161 55.153 55.300 0.024 0.000 1.069 13 M CB 1.286 33.923 32.600 0.062 0.000 1.622 13 M HN -0.012 nan 8.290 nan 0.000 0.459 14 D N 1.105 121.529 120.400 0.040 0.000 2.517 14 D HA 0.309 4.949 4.640 0.001 0.000 0.263 14 D C 0.096 176.440 176.300 0.073 0.000 1.233 14 D CA -0.022 53.999 54.000 0.036 0.000 0.849 14 D CB 0.749 41.553 40.800 0.007 0.000 1.261 14 D HN 0.428 nan 8.370 nan 0.000 0.516 15 S N -0.203 115.542 115.700 0.075 0.000 2.489 15 S HA -0.099 4.372 4.470 0.001 0.000 0.228 15 S C 1.845 176.497 174.600 0.086 0.000 0.995 15 S CA 0.782 59.033 58.200 0.085 0.000 0.934 15 S CB 0.073 63.314 63.200 0.068 0.000 0.771 15 S HN 0.545 nan 8.310 nan 0.000 0.522 16 S N 1.380 117.129 115.700 0.082 0.000 2.607 16 S HA 0.039 4.510 4.470 0.001 0.000 0.224 16 S C 0.728 175.374 174.600 0.077 0.000 0.969 16 S CA 0.302 58.541 58.200 0.065 0.000 0.927 16 S CB -0.396 62.830 63.200 0.044 0.000 0.772 16 S HN 0.513 nan 8.310 nan 0.000 0.533 17 T N -2.728 111.904 114.554 0.130 0.000 2.916 17 T HA 0.573 4.924 4.350 0.001 0.000 0.305 17 T C 0.382 175.119 174.700 0.062 0.000 1.119 17 T CA -0.519 61.633 62.100 0.086 0.000 1.008 17 T CB 1.659 70.578 68.868 0.086 0.000 1.129 17 T HN -0.100 nan 8.240 nan 0.000 0.480 18 S N 0.880 116.529 115.700 -0.085 0.000 2.470 18 S HA 0.574 5.044 4.470 0.001 0.000 0.225 18 S C 0.884 175.248 174.600 -0.393 0.000 1.006 18 S CA 0.389 58.512 58.200 -0.129 0.000 0.934 18 S CB -0.218 62.929 63.200 -0.088 0.000 0.778 18 S HN 1.272 nan 8.310 nan 0.000 0.517 19 A N 0.257 122.681 122.820 -0.659 0.000 2.566 19 A HA 0.739 5.060 4.320 0.001 0.000 0.290 19 A C -1.238 175.849 177.584 -0.829 0.000 1.071 19 A CA -0.438 51.055 52.037 -0.906 0.000 0.658 19 A CB 0.078 18.823 19.000 -0.425 0.000 1.285 19 A HN 0.374 nan 8.150 nan 0.000 0.427 20 A N 0.459 122.798 122.820 -0.803 0.000 2.488 20 A HA 0.509 4.830 4.320 0.001 0.000 0.249 20 A C 1.258 178.645 177.584 -0.328 0.000 1.083 20 A CA 0.522 52.092 52.037 -0.779 0.000 0.768 20 A CB -0.211 18.378 19.000 -0.686 0.000 1.017 20 A HN 2.032 nan 8.150 nan 0.000 0.496 21 S N 1.161 116.762 115.700 -0.166 0.000 2.470 21 S HA 0.196 4.666 4.470 0.001 0.000 0.222 21 S C 0.809 175.392 174.600 -0.028 0.000 1.024 21 S CA 0.611 58.765 58.200 -0.077 0.000 0.931 21 S CB -0.390 62.788 63.200 -0.037 0.000 0.791 21 S HN 1.638 nan 8.310 nan 0.000 0.513 22 S N 0.682 116.391 115.700 0.014 0.000 2.685 22 S HA 0.544 5.015 4.470 0.001 0.000 0.282 22 S C 0.631 175.264 174.600 0.056 0.000 1.159 22 S CA -0.045 58.172 58.200 0.028 0.000 0.833 22 S CB 1.134 64.353 63.200 0.032 0.000 1.151 22 S HN 0.341 nan 8.310 nan 0.000 0.485 23 S N 0.472 116.200 115.700 0.048 0.000 2.507 23 S HA -0.010 4.461 4.470 0.001 0.000 0.235 23 S C 0.853 175.505 174.600 0.086 0.000 0.988 23 S CA 0.506 58.743 58.200 0.063 0.000 0.944 23 S CB -0.756 62.471 63.200 0.045 0.000 0.762 23 S HN 0.673 nan 8.310 nan 0.000 0.526 24 N N 0.307 119.053 118.700 0.078 0.000 2.336 24 N HA 0.109 4.850 4.740 0.001 0.000 0.189 24 N C 0.894 176.440 175.510 0.060 0.000 1.113 24 N CA 0.129 53.216 53.050 0.062 0.000 0.858 24 N CB -0.235 38.270 38.487 0.029 0.000 0.970 24 N HN 0.575 nan 8.380 nan 0.000 0.471 25 Y N 1.390 121.672 120.300 -0.030 0.000 2.081 25 Y HA -0.340 4.211 4.550 0.003 0.000 0.280 25 Y C 2.407 178.244 175.900 -0.105 0.000 1.163 25 Y CA 1.692 59.748 58.100 -0.074 0.000 1.135 25 Y CB -0.481 37.939 38.460 -0.067 0.000 0.970 25 Y HN 0.048 nan 8.280 nan 0.000 0.498 26 c N 0.800 119.431 118.600 0.053 0.000 2.432 26 c HA -0.201 4.370 4.570 0.001 0.000 0.277 26 c C 2.527 176.546 174.090 -0.118 0.000 1.249 26 c CA 1.349 57.646 56.329 -0.053 0.000 1.725 26 c CB -1.431 41.153 42.510 0.124 0.000 2.028 26 c HN 0.648 nan 8.230 nan 0.000 0.477 27 N N 0.705 119.425 118.700 0.034 0.000 2.061 27 N HA -0.164 4.577 4.740 0.001 0.000 0.193 27 N C 1.733 177.212 175.510 -0.052 0.000 1.030 27 N CA 1.527 54.624 53.050 0.078 0.000 0.856 27 N CB -0.567 37.970 38.487 0.084 0.000 1.023 27 N HN 0.584 nan 8.380 nan 0.000 0.424 28 Q N -0.226 119.491 119.800 -0.139 0.000 2.016 28 Q HA 0.079 4.419 4.340 0.001 0.000 0.200 28 Q C 2.096 177.929 176.000 -0.278 0.000 0.978 28 Q CA 1.176 56.866 55.803 -0.188 0.000 0.833 28 Q CB -0.105 28.506 28.738 -0.211 0.000 0.895 28 Q HN 0.278 nan 8.270 nan 0.000 0.427 29 M N -0.657 118.647 119.600 -0.494 0.000 2.117 29 M HA -0.120 4.360 4.480 0.001 0.000 0.262 29 M C 1.944 178.067 176.300 -0.295 0.000 1.065 29 M CA 1.330 56.266 55.300 -0.607 0.000 1.114 29 M CB -0.705 31.099 32.600 -1.328 0.000 1.361 29 M HN 0.323 nan 8.290 nan 0.000 0.408 30 M N -0.228 119.238 119.600 -0.224 0.000 2.117 30 M HA -0.184 4.297 4.480 0.001 0.000 0.262 30 M C 2.101 178.359 176.300 -0.070 0.000 1.065 30 M CA 1.569 56.785 55.300 -0.141 0.000 1.114 30 M CB -1.206 31.169 32.600 -0.375 0.000 1.361 30 M HN 0.260 nan 8.290 nan 0.000 0.408 31 K N -0.192 120.167 120.400 -0.068 0.000 2.007 31 K HA -0.059 4.262 4.320 0.001 0.000 0.206 31 K C 2.121 178.688 176.600 -0.055 0.000 1.047 31 K CA 1.521 57.785 56.287 -0.039 0.000 0.937 31 K CB 0.127 32.605 32.500 -0.036 0.000 0.718 31 K HN 0.145 nan 8.250 nan 0.000 0.438 32 S N 0.712 116.357 115.700 -0.092 0.000 2.399 32 S HA -0.056 4.415 4.470 0.001 0.000 0.231 32 S C 1.530 176.090 174.600 -0.066 0.000 1.022 32 S CA 0.959 59.106 58.200 -0.088 0.000 0.983 32 S CB -0.090 63.034 63.200 -0.126 0.000 0.803 32 S HN 0.238 nan 8.310 nan 0.000 0.480 33 R N 1.149 121.612 120.500 -0.061 0.000 2.313 33 R HA 0.229 4.570 4.340 0.001 0.000 0.199 33 R C 0.090 176.373 176.300 -0.029 0.000 0.958 33 R CA -0.009 56.073 56.100 -0.031 0.000 1.047 33 R CB -1.028 29.285 30.300 0.022 0.000 0.955 33 R HN 0.344 nan 8.270 nan 0.000 0.481 34 N N -0.363 118.323 118.700 -0.024 0.000 2.776 34 N HA -0.153 4.588 4.740 0.001 0.000 0.250 34 N C 0.217 175.724 175.510 -0.005 0.000 1.112 34 N CA 0.502 53.546 53.050 -0.010 0.000 0.733 34 N CB -1.358 37.124 38.487 -0.009 0.000 1.097 34 N HN 0.223 nan 8.380 nan 0.000 0.558 35 L N -1.274 119.940 121.223 -0.015 0.000 2.558 35 L HA 0.121 4.461 4.340 0.001 0.000 0.225 35 L C 1.659 178.556 176.870 0.045 0.000 1.128 35 L CA 1.370 56.199 54.840 -0.018 0.000 0.868 35 L CB -0.152 41.861 42.059 -0.077 0.000 1.006 35 L HN 0.403 nan 8.230 nan 0.000 0.454 36 T N -5.970 108.631 114.554 0.079 0.000 3.182 36 T HA 0.187 4.538 4.350 0.001 0.000 0.277 36 T C 1.300 176.120 174.700 0.200 0.000 1.013 36 T CA -0.432 61.764 62.100 0.161 0.000 0.900 36 T CB 0.332 69.297 68.868 0.162 0.000 1.098 36 T HN -0.122 nan 8.240 nan 0.000 0.543 37 K N 1.913 122.397 120.400 0.141 0.000 2.103 37 K HA 0.102 4.422 4.320 0.001 0.000 0.204 37 K C 1.563 178.296 176.600 0.221 0.000 1.052 37 K CA 1.140 57.515 56.287 0.147 0.000 0.945 37 K CB -0.049 32.495 32.500 0.074 0.000 0.722 37 K HN 0.402 nan 8.250 nan 0.000 0.443 38 D N -0.281 120.206 120.400 0.145 0.000 2.422 38 D HA 0.060 4.701 4.640 0.001 0.000 0.218 38 D C 0.278 176.466 176.300 -0.188 0.000 1.047 38 D CA 0.286 54.301 54.000 0.025 0.000 0.885 38 D CB 0.771 41.563 40.800 -0.013 0.000 1.035 38 D HN 0.215 nan 8.370 nan 0.000 0.502 39 R N -1.071 119.408 120.500 -0.035 0.000 2.741 39 R HA 0.368 4.709 4.340 0.001 0.000 0.276 39 R C -1.507 174.896 176.300 0.172 0.000 1.028 39 R CA -0.716 55.307 56.100 -0.128 0.000 0.865 39 R CB 0.305 30.525 30.300 -0.133 0.000 1.268 39 R HN -0.176 nan 8.270 nan 0.000 0.475 40 c N 1.746 120.468 118.600 0.203 0.000 2.442 40 c HA 0.273 4.844 4.570 0.001 0.000 0.362 40 c C 0.507 174.706 174.090 0.182 0.000 1.242 40 c CA -0.289 56.176 56.329 0.228 0.000 1.741 40 c CB -0.403 42.197 42.510 0.151 0.000 2.378 40 c HN 0.703 nan 8.230 nan 0.000 0.549 41 K N 5.091 125.621 120.400 0.217 0.000 2.383 41 K HA 0.123 4.443 4.320 0.001 0.000 0.286 41 K C -1.626 175.124 176.600 0.250 0.000 1.051 41 K CA -0.756 55.625 56.287 0.156 0.000 0.974 41 K CB 0.711 33.258 32.500 0.078 0.000 0.968 41 K HN 0.322 nan 8.250 nan 0.000 0.475 42 P HA -0.196 nan 4.420 nan 0.000 0.215 42 P C -0.342 177.089 177.300 0.218 0.000 1.157 42 P CA 0.644 63.843 63.100 0.164 0.000 0.868 42 P CB 0.235 31.990 31.700 0.092 0.000 0.788 43 V N -1.860 118.143 119.914 0.148 0.000 3.007 43 V HA 0.705 4.825 4.120 0.001 0.000 0.311 43 V C -1.604 174.493 176.094 0.004 0.000 1.120 43 V CA -0.688 61.674 62.300 0.103 0.000 0.980 43 V CB 2.237 34.108 31.823 0.080 0.000 1.033 43 V HN -0.045 nan 8.190 nan 0.000 0.429 44 N N 1.446 120.101 118.700 -0.074 0.000 2.745 44 N HA 0.630 5.371 4.740 0.001 0.000 0.256 44 N C -1.554 173.778 175.510 -0.296 0.000 1.268 44 N CA -0.220 52.688 53.050 -0.237 0.000 0.887 44 N CB 2.644 40.898 38.487 -0.388 0.000 1.575 44 N HN 0.698 nan 8.380 nan 0.000 0.496 45 T N 1.854 116.109 114.554 -0.497 0.000 2.848 45 T HA 0.552 4.903 4.350 0.001 0.000 0.285 45 T C -1.091 173.195 174.700 -0.690 0.000 0.995 45 T CA -0.239 61.531 62.100 -0.550 0.000 0.970 45 T CB 0.324 68.637 68.868 -0.925 0.000 0.976 45 T HN 0.254 nan 8.240 nan 0.000 0.441 46 F N 1.528 121.321 119.950 -0.262 0.000 2.450 46 F HA 0.623 5.151 4.527 0.000 0.000 0.332 46 F C 0.045 175.629 175.800 -0.359 0.000 1.093 46 F CA -0.934 56.898 58.000 -0.280 0.000 1.003 46 F CB 1.543 40.442 39.000 -0.168 0.000 1.151 46 F HN 0.184 nan 8.300 nan 0.000 0.474 47 V N 3.078 122.894 119.914 -0.163 0.000 2.417 47 V HA 0.245 4.366 4.120 0.001 0.000 0.291 47 V C -0.244 175.741 176.094 -0.181 0.000 1.024 47 V CA -0.848 61.386 62.300 -0.111 0.000 0.861 47 V CB 1.191 33.038 31.823 0.040 0.000 0.985 47 V HN 0.648 nan 8.190 nan 0.000 0.436 48 H N 4.416 123.529 119.070 0.070 0.000 2.508 48 H HA 0.502 5.059 4.556 0.001 0.000 0.224 48 H C -0.331 175.023 175.328 0.043 0.000 1.723 48 H CA -0.166 55.909 56.048 0.045 0.000 1.251 48 H CB 0.415 30.174 29.762 -0.004 0.000 1.627 48 H HN 0.649 nan 8.280 nan 0.000 0.543 49 E N 0.684 120.956 120.200 0.121 0.000 2.449 49 E HA 0.179 4.529 4.350 0.001 0.000 0.278 49 E C -0.220 176.431 176.600 0.085 0.000 0.992 49 E CA -0.773 55.685 56.400 0.097 0.000 0.807 49 E CB 1.840 31.595 29.700 0.091 0.000 1.350 49 E HN 0.361 nan 8.360 nan 0.000 0.462 50 S N 0.208 115.950 115.700 0.071 0.000 2.572 50 S HA 0.035 4.506 4.470 0.001 0.000 0.279 50 S C 1.197 175.840 174.600 0.073 0.000 1.341 50 S CA -0.517 57.721 58.200 0.064 0.000 1.043 50 S CB 0.667 63.897 63.200 0.050 0.000 0.887 50 S HN 0.555 nan 8.310 nan 0.000 0.516 51 L N 2.739 124.006 121.223 0.074 0.000 2.042 51 L HA -0.005 4.335 4.340 0.001 0.000 0.210 51 L C 2.581 179.487 176.870 0.060 0.000 1.076 51 L CA 2.410 57.301 54.840 0.086 0.000 0.749 51 L CB -1.595 40.513 42.059 0.081 0.000 0.893 51 L HN 0.956 nan 8.230 nan 0.000 0.432 52 A N -0.757 122.089 122.820 0.044 0.000 1.917 52 A HA -0.263 4.057 4.320 0.001 0.000 0.219 52 A C 2.007 179.606 177.584 0.024 0.000 1.182 52 A CA 2.092 54.146 52.037 0.028 0.000 0.633 52 A CB -0.924 18.092 19.000 0.026 0.000 0.819 52 A HN 0.547 nan 8.150 nan 0.000 0.448 53 D N -0.655 119.768 120.400 0.037 0.000 2.178 53 D HA -0.064 4.577 4.640 0.001 0.000 0.202 53 D C 1.994 178.314 176.300 0.032 0.000 0.974 53 D CA 1.241 55.263 54.000 0.037 0.000 0.841 53 D CB -0.229 40.600 40.800 0.049 0.000 0.953 53 D HN 0.243 nan 8.370 nan 0.000 0.478 54 V N 0.606 120.550 119.914 0.050 0.000 2.407 54 V HA -0.180 3.940 4.120 0.001 0.000 0.245 54 V C 2.325 178.402 176.094 -0.028 0.000 1.041 54 V CA 1.296 63.629 62.300 0.055 0.000 1.040 54 V CB -0.430 31.486 31.823 0.155 0.000 0.671 54 V HN 0.167 nan 8.190 nan 0.000 0.455 55 Q N 0.185 119.963 119.800 -0.038 0.000 2.170 55 Q HA -0.135 4.206 4.340 0.001 0.000 0.203 55 Q C 2.318 178.250 176.000 -0.115 0.000 0.976 55 Q CA 1.575 57.316 55.803 -0.104 0.000 0.858 55 Q CB -0.401 28.298 28.738 -0.065 0.000 0.907 55 Q HN 0.660 nan 8.270 nan 0.000 0.433 56 A N 0.399 123.179 122.820 -0.067 0.000 2.125 56 A HA -0.096 4.225 4.320 0.001 0.000 0.219 56 A C 2.192 179.709 177.584 -0.111 0.000 1.156 56 A CA 0.847 52.846 52.037 -0.064 0.000 0.671 56 A CB -0.374 18.617 19.000 -0.015 0.000 0.794 56 A HN 0.210 nan 8.150 nan 0.000 0.459 57 V N -1.029 118.805 119.914 -0.133 0.000 2.720 57 V HA -0.284 3.837 4.120 0.001 0.000 0.256 57 V C 2.297 178.214 176.094 -0.296 0.000 1.082 57 V CA 1.701 63.898 62.300 -0.171 0.000 1.101 57 V CB -1.143 30.609 31.823 -0.118 0.000 0.693 57 V HN 0.714 nan 8.190 nan 0.000 0.479 58 c N 0.824 119.185 118.600 -0.399 0.000 2.430 58 c HA -0.049 4.522 4.570 0.001 0.000 0.288 58 c C 2.482 176.101 174.090 -0.785 0.000 1.448 58 c CA 1.188 57.066 56.329 -0.752 0.000 1.784 58 c CB -1.509 40.648 42.510 -0.588 0.000 1.776 58 c HN 0.735 nan 8.230 nan 0.000 0.547 59 S N -1.533 113.937 115.700 -0.383 0.000 2.663 59 S HA 0.239 4.710 4.470 0.001 0.000 0.243 59 S C 0.263 174.807 174.600 -0.093 0.000 1.009 59 S CA -0.416 57.670 58.200 -0.190 0.000 0.988 59 S CB 0.024 63.182 63.200 -0.070 0.000 0.896 59 S HN 0.702 nan 8.310 nan 0.000 0.502 60 Q N 1.291 120.982 119.800 -0.182 0.000 2.997 60 Q HA 0.400 4.741 4.340 0.001 0.000 0.195 60 Q C -0.469 175.437 176.000 -0.158 0.000 1.138 60 Q CA -0.936 54.650 55.803 -0.360 0.000 0.552 60 Q CB 0.329 28.603 28.738 -0.773 0.000 4.881 60 Q HN 0.240 nan 8.270 nan 0.000 0.330 61 K N 2.609 122.759 120.400 -0.418 0.000 2.382 61 K HA -0.020 4.301 4.320 0.001 0.000 0.286 61 K C -0.432 176.174 176.600 0.010 0.000 1.062 61 K CA 0.069 56.322 56.287 -0.057 0.000 1.000 61 K CB -0.039 32.434 32.500 -0.044 0.000 0.954 61 K HN 0.395 nan 8.250 nan 0.000 0.470 62 N N 3.804 122.510 118.700 0.010 0.000 2.497 62 N HA 0.100 4.840 4.740 0.001 0.000 0.268 62 N C -0.798 174.579 175.510 -0.222 0.000 1.171 62 N CA -0.276 52.598 53.050 -0.294 0.000 0.948 62 N CB 0.760 39.109 38.487 -0.229 0.000 1.069 62 N HN 0.328 nan 8.380 nan 0.000 0.460 63 V N -0.037 119.702 119.914 -0.292 0.000 3.159 63 V HA 0.779 4.899 4.120 0.001 0.000 0.308 63 V C -0.317 175.666 176.094 -0.186 0.000 1.190 63 V CA -1.260 60.932 62.300 -0.180 0.000 1.037 63 V CB 0.946 32.689 31.823 -0.133 0.000 1.060 63 V HN 0.718 nan 8.190 nan 0.000 0.437 64 A N 0.882 123.629 122.820 -0.122 0.000 2.388 64 A HA 0.609 4.930 4.320 0.001 0.000 0.257 64 A C 0.473 178.005 177.584 -0.086 0.000 1.095 64 A CA -0.123 51.854 52.037 -0.100 0.000 0.791 64 A CB -0.040 18.919 19.000 -0.068 0.000 1.029 64 A HN 1.234 nan 8.150 nan 0.000 0.489 65 c N 1.483 120.040 118.600 -0.072 0.000 2.649 65 c HA 0.171 4.742 4.570 0.001 0.000 0.377 65 c C 2.268 176.343 174.090 -0.024 0.000 1.321 65 c CA -0.285 56.020 56.329 -0.039 0.000 2.368 65 c CB 0.211 42.713 42.510 -0.013 0.000 2.597 65 c HN 1.120 nan 8.230 nan 0.000 0.678 66 K N 1.681 122.080 120.400 -0.002 0.000 2.113 66 K HA -0.202 4.119 4.320 0.001 0.000 0.208 66 K C 1.696 178.297 176.600 0.002 0.000 1.047 66 K CA 2.235 58.524 56.287 0.004 0.000 0.928 66 K CB -0.180 32.337 32.500 0.027 0.000 0.716 66 K HN 0.845 nan 8.250 nan 0.000 0.446 67 N N -0.751 117.950 118.700 0.001 0.000 2.461 67 N HA -0.019 4.722 4.740 0.001 0.000 0.188 67 N C 0.984 176.482 175.510 -0.019 0.000 1.134 67 N CA 1.230 54.274 53.050 -0.010 0.000 0.878 67 N CB 0.576 39.051 38.487 -0.020 0.000 0.972 67 N HN 0.401 nan 8.380 nan 0.000 0.456 68 G N -0.479 108.307 108.800 -0.023 0.000 2.232 68 G HA2 -0.269 3.692 3.960 0.001 0.000 0.226 68 G HA3 -0.269 3.692 3.960 0.001 0.000 0.226 68 G C -0.168 174.711 174.900 -0.035 0.000 0.996 68 G CA 0.003 45.087 45.100 -0.027 0.000 0.626 68 G HN 0.484 nan 8.290 nan 0.000 0.509 69 Q N 0.603 120.381 119.800 -0.037 0.000 2.432 69 Q HA 0.422 4.762 4.340 0.001 0.000 0.264 69 Q C 1.430 177.396 176.000 -0.057 0.000 1.035 69 Q CA 1.044 56.823 55.803 -0.040 0.000 0.908 69 Q CB 0.481 29.195 28.738 -0.040 0.000 1.280 69 Q HN 0.485 nan 8.270 nan 0.000 0.455 70 T N -2.517 112.002 114.554 -0.059 0.000 3.174 70 T HA 0.053 4.404 4.350 0.001 0.000 0.269 70 T C 0.441 175.063 174.700 -0.130 0.000 1.017 70 T CA -0.388 61.656 62.100 -0.094 0.000 0.899 70 T CB -0.076 68.748 68.868 -0.072 0.000 1.077 70 T HN 0.619 nan 8.240 nan 0.000 0.552 71 N N 0.408 119.058 118.700 -0.083 0.000 2.320 71 N HA 0.131 4.872 4.740 0.001 0.000 0.237 71 N C -0.332 175.110 175.510 -0.114 0.000 1.129 71 N CA -0.442 52.591 53.050 -0.029 0.000 0.854 71 N CB -0.694 37.861 38.487 0.113 0.000 1.083 71 N HN 0.279 nan 8.380 nan 0.000 0.504 72 c N 0.564 118.996 118.600 -0.280 0.000 2.351 72 c HA 0.590 5.161 4.570 0.001 0.000 0.359 72 c C -0.614 173.143 174.090 -0.556 0.000 1.193 72 c CA -0.255 55.929 56.329 -0.242 0.000 2.270 72 c CB -0.251 42.170 42.510 -0.149 0.000 2.369 72 c HN 0.422 nan 8.230 nan 0.000 0.553 73 Y N 0.434 120.660 120.300 -0.122 0.000 2.504 73 Y HA 0.480 5.030 4.550 0.001 0.000 0.344 73 Y C -0.121 175.677 175.900 -0.171 0.000 1.023 73 Y CA -0.541 57.476 58.100 -0.138 0.000 1.020 73 Y CB 1.220 39.593 38.460 -0.144 0.000 1.282 73 Y HN 0.599 nan 8.280 nan 0.000 0.454 74 Q N 1.875 121.652 119.800 -0.039 0.000 2.312 74 Q HA 0.532 4.873 4.340 0.001 0.000 0.263 74 Q C -0.763 175.157 176.000 -0.133 0.000 0.995 74 Q CA -0.919 54.832 55.803 -0.086 0.000 0.853 74 Q CB 1.513 30.192 28.738 -0.098 0.000 1.300 74 Q HN 0.811 nan 8.270 nan 0.000 0.448 75 S N 2.986 118.655 115.700 -0.052 0.000 2.549 75 S HA 0.048 4.518 4.470 0.001 0.000 0.283 75 S C 0.456 175.114 174.600 0.097 0.000 1.320 75 S CA -0.346 57.839 58.200 -0.026 0.000 1.058 75 S CB 0.325 63.562 63.200 0.062 0.000 0.882 75 S HN 0.656 nan 8.310 nan 0.000 0.498 76 Y N 2.419 122.800 120.300 0.136 0.000 2.224 76 Y HA -0.009 4.542 4.550 0.001 0.000 0.289 76 Y C 1.828 177.871 175.900 0.239 0.000 1.146 76 Y CA 0.869 59.052 58.100 0.138 0.000 1.182 76 Y CB -0.772 37.738 38.460 0.083 0.000 0.983 76 Y HN 0.874 nan 8.280 nan 0.000 0.524 77 S N -1.155 114.739 115.700 0.323 0.000 2.664 77 S HA 0.516 4.987 4.470 0.001 0.000 0.304 77 S C 0.054 174.609 174.600 -0.075 0.000 1.099 77 S CA -0.599 57.689 58.200 0.147 0.000 1.003 77 S CB 1.735 64.992 63.200 0.096 0.000 1.092 77 S HN 0.222 nan 8.310 nan 0.000 0.525 78 T N -0.409 113.952 114.554 -0.323 0.000 2.868 78 T HA 0.575 4.926 4.350 0.001 0.000 0.292 78 T C -0.066 174.570 174.700 -0.106 0.000 1.028 78 T CA -0.563 61.319 62.100 -0.362 0.000 1.059 78 T CB -0.078 68.574 68.868 -0.360 0.000 0.991 78 T HN 0.675 nan 8.240 nan 0.000 0.531 79 M N 1.420 120.993 119.600 -0.045 0.000 2.572 79 M HA 0.389 4.869 4.480 0.001 0.000 0.299 79 M C -0.010 176.317 176.300 0.046 0.000 1.205 79 M CA -0.936 54.379 55.300 0.025 0.000 0.876 79 M CB 2.637 35.278 32.600 0.068 0.000 1.728 79 M HN 0.753 nan 8.290 nan 0.000 0.458 80 S N 3.061 118.804 115.700 0.071 0.000 2.481 80 S HA 0.631 5.102 4.470 0.001 0.000 0.276 80 S C -0.679 174.035 174.600 0.191 0.000 1.247 80 S CA -0.628 57.628 58.200 0.093 0.000 1.053 80 S CB -0.247 62.993 63.200 0.067 0.000 0.925 80 S HN 0.556 nan 8.310 nan 0.000 0.491 81 I N 1.692 122.366 120.570 0.173 0.000 2.969 81 I HA 0.686 4.857 4.170 0.001 0.000 0.307 81 I C -0.919 175.301 176.117 0.172 0.000 1.149 81 I CA -0.771 60.637 61.300 0.180 0.000 1.008 81 I CB 2.450 40.508 38.000 0.096 0.000 1.232 81 I HN 0.338 nan 8.210 nan 0.000 0.435 82 T N 2.141 116.798 114.554 0.173 0.000 2.809 82 T HA 0.364 4.715 4.350 0.001 0.000 0.284 82 T C -1.011 173.774 174.700 0.141 0.000 0.992 82 T CA -0.383 61.814 62.100 0.162 0.000 0.957 82 T CB 1.127 70.119 68.868 0.207 0.000 0.942 82 T HN 0.510 nan 8.240 nan 0.000 0.439 83 D N 1.827 122.287 120.400 0.101 0.000 2.198 83 D HA 0.379 5.019 4.640 0.001 0.000 0.245 83 D C -0.520 175.853 176.300 0.122 0.000 1.079 83 D CA -0.171 53.874 54.000 0.075 0.000 0.854 83 D CB 1.355 42.193 40.800 0.064 0.000 1.148 83 D HN 0.493 nan 8.370 nan 0.000 0.456 84 c N 2.941 121.605 118.600 0.105 0.000 2.319 84 c HA 0.539 5.110 4.570 0.001 0.000 0.323 84 c C 0.435 174.640 174.090 0.193 0.000 1.277 84 c CA -0.766 55.645 56.329 0.138 0.000 1.517 84 c CB 0.538 43.058 42.510 0.018 0.000 2.206 84 c HN 0.499 nan 8.230 nan 0.000 0.486 85 R N 1.737 122.410 120.500 0.288 0.000 2.575 85 R HA 0.333 4.674 4.340 0.001 0.000 0.293 85 R C -0.444 176.015 176.300 0.265 0.000 0.983 85 R CA -0.392 55.866 56.100 0.262 0.000 0.887 85 R CB 1.222 31.607 30.300 0.140 0.000 1.184 85 R HN 0.863 nan 8.270 nan 0.000 0.445 86 E N 1.914 122.198 120.200 0.140 0.000 2.415 86 E HA -0.018 4.333 4.350 0.001 0.000 0.263 86 E C -0.354 176.178 176.600 -0.114 0.000 0.995 86 E CA 0.262 56.540 56.400 -0.202 0.000 0.915 86 E CB 0.727 30.322 29.700 -0.175 0.000 0.951 86 E HN 0.601 nan 8.360 nan 0.000 0.449 87 T N 0.657 115.111 114.554 -0.166 0.000 2.847 87 T HA 0.301 4.652 4.350 0.001 0.000 0.279 87 T C 1.281 175.937 174.700 -0.073 0.000 0.984 87 T CA -0.391 61.661 62.100 -0.079 0.000 0.988 87 T CB 1.581 70.410 68.868 -0.065 0.000 1.040 87 T HN 0.475 nan 8.240 nan 0.000 0.528 88 G N 0.010 108.787 108.800 -0.040 0.000 2.509 88 G HA2 -0.066 3.894 3.960 0.001 0.000 0.218 88 G HA3 -0.066 3.894 3.960 0.001 0.000 0.218 88 G C 1.303 176.182 174.900 -0.035 0.000 1.124 88 G CA 0.277 45.359 45.100 -0.030 0.000 0.776 88 G HN 0.682 nan 8.290 nan 0.000 0.547 89 S N -0.254 115.419 115.700 -0.043 0.000 2.577 89 S HA 0.238 4.709 4.470 0.001 0.000 0.219 89 S C 1.058 175.622 174.600 -0.059 0.000 0.962 89 S CA -0.317 57.858 58.200 -0.041 0.000 0.921 89 S CB 0.270 63.450 63.200 -0.033 0.000 0.789 89 S HN 0.265 nan 8.310 nan 0.000 0.497 90 S N 2.455 118.101 115.700 -0.089 0.000 2.510 90 S HA 0.342 4.812 4.470 0.001 0.000 0.279 90 S C -0.341 174.223 174.600 -0.060 0.000 1.284 90 S CA -0.178 57.950 58.200 -0.120 0.000 1.059 90 S CB 0.219 63.287 63.200 -0.220 0.000 0.901 90 S HN 0.221 nan 8.310 nan 0.000 0.491 91 K N 4.764 125.141 120.400 -0.038 0.000 2.652 91 K HA 0.251 4.571 4.320 0.001 0.000 0.249 91 K C -1.442 175.177 176.600 0.032 0.000 0.986 91 K CA -0.642 55.650 56.287 0.009 0.000 0.867 91 K CB 0.382 32.881 32.500 -0.001 0.000 1.201 91 K HN 0.631 nan 8.250 nan 0.000 0.450 92 Y N 5.836 126.121 120.300 -0.025 0.000 2.811 92 Y HA 0.039 4.588 4.550 -0.001 0.000 0.334 92 Y C -1.185 174.711 175.900 -0.008 0.000 1.247 92 Y CA -0.442 57.652 58.100 -0.011 0.000 1.526 92 Y CB 0.855 39.313 38.460 -0.004 0.000 1.284 92 Y HN 0.608 nan 8.280 nan 0.000 0.586 93 P HA -0.029 nan 4.420 nan 0.000 0.249 93 P C -0.700 176.331 177.300 -0.448 0.000 1.229 93 P CA 0.560 62.973 63.100 -1.144 0.000 0.788 93 P CB 0.314 31.463 31.700 -0.918 0.000 1.072 94 N N 0.864 119.425 118.700 -0.230 0.000 3.124 94 N HA 0.077 4.817 4.740 0.001 0.000 0.284 94 N C -0.105 175.356 175.510 -0.081 0.000 1.209 94 N CA -0.020 52.957 53.050 -0.121 0.000 1.149 94 N CB -0.382 38.054 38.487 -0.086 0.000 1.434 94 N HN 0.144 nan 8.380 nan 0.000 0.529 95 c N 1.128 119.694 118.600 -0.057 0.000 2.637 95 c HA 0.552 5.122 4.570 0.001 0.000 0.418 95 c C 1.115 175.135 174.090 -0.117 0.000 1.319 95 c CA -0.742 55.548 56.329 -0.065 0.000 1.949 95 c CB -0.630 41.938 42.510 0.096 0.000 2.639 95 c HN 0.581 nan 8.230 nan 0.000 0.594 96 A N 2.989 125.609 122.820 -0.333 0.000 2.386 96 A HA 0.863 5.184 4.320 0.001 0.000 0.311 96 A C -1.431 175.836 177.584 -0.528 0.000 1.068 96 A CA -0.384 51.505 52.037 -0.245 0.000 0.743 96 A CB 0.791 19.714 19.000 -0.128 0.000 1.258 96 A HN 0.803 nan 8.150 nan 0.000 0.429 97 Y N 0.543 120.858 120.300 0.025 0.000 2.545 97 Y HA 0.526 5.076 4.550 -0.000 0.000 0.348 97 Y C 0.205 176.132 175.900 0.044 0.000 1.002 97 Y CA -0.803 57.321 58.100 0.039 0.000 1.039 97 Y CB 2.086 40.579 38.460 0.054 0.000 1.271 97 Y HN 0.659 nan 8.280 nan 0.000 0.467 98 K N 1.539 122.063 120.400 0.207 0.000 2.183 98 K HA 0.432 4.753 4.320 0.001 0.000 0.274 98 K C -1.092 175.608 176.600 0.165 0.000 1.009 98 K CA -0.247 56.123 56.287 0.140 0.000 0.888 98 K CB 0.937 33.495 32.500 0.097 0.000 1.078 98 K HN 0.768 nan 8.250 nan 0.000 0.459 99 T N 3.124 117.761 114.554 0.139 0.000 2.767 99 T HA 0.232 4.583 4.350 0.001 0.000 0.288 99 T C -0.726 174.027 174.700 0.088 0.000 0.963 99 T CA -0.206 61.978 62.100 0.140 0.000 1.019 99 T CB 1.197 70.154 68.868 0.149 0.000 0.923 99 T HN 0.502 nan 8.240 nan 0.000 0.468 100 T N 3.747 118.350 114.554 0.083 0.000 2.840 100 T HA 0.393 4.743 4.350 0.001 0.000 0.287 100 T C -0.447 174.273 174.700 0.034 0.000 0.991 100 T CA -0.695 61.436 62.100 0.052 0.000 0.964 100 T CB 1.763 70.665 68.868 0.057 0.000 0.954 100 T HN 0.443 nan 8.240 nan 0.000 0.438 101 Q N 2.157 121.958 119.800 0.001 0.000 2.230 101 Q HA 0.787 5.128 4.340 0.001 0.000 0.248 101 Q C -0.887 175.114 176.000 0.001 0.000 0.915 101 Q CA -0.328 55.463 55.803 -0.021 0.000 0.900 101 Q CB 1.142 29.836 28.738 -0.074 0.000 1.229 101 Q HN 0.902 nan 8.270 nan 0.000 0.439 102 A N 3.362 126.190 122.820 0.013 0.000 2.581 102 A HA 0.710 5.030 4.320 0.001 0.000 0.290 102 A C -1.561 176.036 177.584 0.023 0.000 1.119 102 A CA -0.798 51.252 52.037 0.021 0.000 0.670 102 A CB 1.502 20.526 19.000 0.040 0.000 1.280 102 A HN 0.766 nan 8.150 nan 0.000 0.425 103 N N 0.021 118.731 118.700 0.015 0.000 2.577 103 N HA 0.482 5.222 4.740 0.001 0.000 0.275 103 N C -0.972 174.529 175.510 -0.015 0.000 1.091 103 N CA -0.420 52.630 53.050 -0.000 0.000 0.843 103 N CB 0.856 39.334 38.487 -0.017 0.000 1.295 103 N HN 0.677 nan 8.380 nan 0.000 0.530 104 K N 0.788 121.182 120.400 -0.010 0.000 2.499 104 K HA 0.398 4.718 4.320 0.001 0.000 0.277 104 K C -0.979 175.593 176.600 -0.046 0.000 1.025 104 K CA -0.813 55.459 56.287 -0.025 0.000 0.900 104 K CB 1.177 33.721 32.500 0.073 0.000 1.494 104 K HN 0.307 nan 8.250 nan 0.000 0.442 105 H N 0.802 119.902 119.070 0.050 0.000 2.629 105 H HA 0.334 4.891 4.556 0.001 0.000 0.357 105 H C 0.178 175.517 175.328 0.019 0.000 1.121 105 H CA -0.176 55.892 56.048 0.034 0.000 1.406 105 H CB 1.121 30.895 29.762 0.020 0.000 1.456 105 H HN 0.518 nan 8.280 nan 0.000 0.579 106 I N -0.136 120.498 120.570 0.107 0.000 2.693 106 I HA 0.535 4.706 4.170 0.001 0.000 0.303 106 I C -0.663 175.360 176.117 -0.156 0.000 1.025 106 I CA -0.999 60.282 61.300 -0.032 0.000 1.086 106 I CB 1.862 39.901 38.000 0.064 0.000 1.268 106 I HN 0.324 nan 8.210 nan 0.000 0.440 107 I N 5.899 126.246 120.570 -0.373 0.000 2.418 107 I HA 0.508 4.678 4.170 0.001 0.000 0.287 107 I C -0.394 175.446 176.117 -0.462 0.000 1.008 107 I CA -0.927 60.185 61.300 -0.314 0.000 1.104 107 I CB 1.907 39.761 38.000 -0.243 0.000 1.264 107 I HN 0.567 nan 8.210 nan 0.000 0.438 108 V N 2.601 122.351 119.914 -0.273 0.000 3.001 108 V HA 0.951 5.071 4.120 0.001 0.000 0.314 108 V C -0.138 175.900 176.094 -0.093 0.000 1.099 108 V CA -0.732 61.423 62.300 -0.241 0.000 0.989 108 V CB 1.786 33.469 31.823 -0.234 0.000 1.040 108 V HN 0.741 nan 8.190 nan 0.000 0.434 109 A N 1.514 124.317 122.820 -0.029 0.000 2.305 109 A HA 0.791 5.111 4.320 0.001 0.000 0.322 109 A C -0.167 177.362 177.584 -0.092 0.000 1.187 109 A CA -0.366 51.689 52.037 0.030 0.000 0.825 109 A CB 0.645 19.726 19.000 0.135 0.000 1.164 109 A HN 1.154 nan 8.150 nan 0.000 0.498 110 c N 1.219 119.735 118.600 -0.140 0.000 2.493 110 c HA 0.861 5.432 4.570 0.001 0.000 0.326 110 c C 0.187 174.026 174.090 -0.419 0.000 1.200 110 c CA -0.438 55.593 56.329 -0.497 0.000 1.739 110 c CB 0.942 42.811 42.510 -1.069 0.000 2.300 110 c HN 0.973 nan 8.230 nan 0.000 0.500 111 E N -0.115 119.861 120.200 -0.373 0.000 2.430 111 E HA 0.580 4.930 4.350 0.001 0.000 0.279 111 E C -0.106 176.545 176.600 0.085 0.000 1.003 111 E CA -0.137 56.261 56.400 -0.003 0.000 0.801 111 E CB 2.183 31.892 29.700 0.015 0.000 1.313 111 E HN 1.256 nan 8.360 nan 0.000 0.459 112 G N 1.741 110.656 108.800 0.191 0.000 2.693 112 G HA2 -0.248 3.712 3.960 0.001 0.000 0.226 112 G HA3 -0.248 3.712 3.960 0.001 0.000 0.226 112 G C -0.713 174.290 174.900 0.172 0.000 1.354 112 G CA -0.092 45.092 45.100 0.141 0.000 0.873 112 G HN 0.590 nan 8.290 nan 0.000 0.562 113 N N 0.778 119.532 118.700 0.090 0.000 2.549 113 N HA 0.408 5.149 4.740 0.001 0.000 0.290 113 N C -2.203 173.332 175.510 0.042 0.000 1.122 113 N CA -0.883 52.206 53.050 0.066 0.000 0.885 113 N CB 1.603 40.111 38.487 0.036 0.000 1.455 113 N HN 0.731 nan 8.380 nan 0.000 0.521 114 P HA 0.016 nan 4.420 nan 0.000 0.266 114 P C -0.865 176.490 177.300 0.091 0.000 1.195 114 P CA 0.000 63.131 63.100 0.051 0.000 0.768 114 P CB 0.550 32.265 31.700 0.025 0.000 0.838 115 Y N 3.330 123.594 120.300 -0.060 0.000 2.674 115 Y HA 0.253 4.804 4.550 0.001 0.000 0.354 115 Y C 0.356 176.187 175.900 -0.115 0.000 1.089 115 Y CA -0.436 57.616 58.100 -0.081 0.000 1.444 115 Y CB -0.441 37.961 38.460 -0.097 0.000 1.187 115 Y HN 0.227 nan 8.280 nan 0.000 0.523 116 V N 4.211 123.979 119.914 -0.244 0.000 3.113 116 V HA 0.748 4.869 4.120 0.001 0.000 0.316 116 V C -2.884 172.951 176.094 -0.431 0.000 1.125 116 V CA -3.433 58.688 62.300 -0.298 0.000 1.026 116 V CB 1.980 33.703 31.823 -0.166 0.000 1.080 116 V HN 0.443 nan 8.190 nan 0.000 0.444 117 P HA 0.294 nan 4.420 nan 0.000 0.271 117 P C 0.409 177.280 177.300 -0.715 0.000 1.226 117 P CA 0.211 62.843 63.100 -0.779 0.000 0.765 117 P CB 1.056 31.982 31.700 -1.290 0.000 0.835 118 V N 0.174 119.873 119.914 -0.359 0.000 3.502 118 V HA 0.383 4.504 4.120 0.001 0.000 0.288 118 V C -0.062 176.199 176.094 0.277 0.000 1.461 118 V CA 0.284 62.574 62.300 -0.017 0.000 1.029 118 V CB -0.697 31.132 31.823 0.009 0.000 0.843 118 V HN 0.538 nan 8.190 nan 0.000 0.438 119 H N -0.094 119.047 119.070 0.117 0.000 3.026 119 H HA 0.557 5.114 4.556 0.001 0.000 0.352 119 H C -1.911 173.555 175.328 0.229 0.000 1.090 119 H CA -0.955 55.236 56.048 0.238 0.000 1.268 119 H CB 1.803 31.620 29.762 0.091 0.000 1.816 119 H HN 0.165 nan 8.280 nan 0.000 0.518 120 F N 4.713 124.376 119.950 -0.478 0.000 2.404 120 F HA 0.229 4.757 4.527 0.002 0.000 0.358 120 F C 0.509 175.832 175.800 -0.795 0.000 1.120 120 F CA -0.158 57.510 58.000 -0.553 0.000 1.144 120 F CB 0.948 39.372 39.000 -0.960 0.000 1.133 120 F HN 0.793 nan 8.300 nan 0.000 0.495 121 D N 3.678 123.555 120.400 -0.872 0.000 2.259 121 D HA 0.383 5.024 4.640 0.001 0.000 0.216 121 D C -0.297 175.822 176.300 -0.302 0.000 0.961 121 D CA 1.136 54.862 54.000 -0.457 0.000 0.878 121 D CB 0.465 41.148 40.800 -0.196 0.000 1.009 121 D HN 0.625 nan 8.370 nan 0.000 0.490 122 A N -1.088 121.402 122.820 -0.550 0.000 2.522 122 A HA 0.535 4.855 4.320 0.001 0.000 0.291 122 A C -1.423 176.031 177.584 -0.217 0.000 1.039 122 A CA -0.325 51.592 52.037 -0.200 0.000 0.643 122 A CB 0.603 19.552 19.000 -0.085 0.000 1.310 122 A HN 0.170 nan 8.150 nan 0.000 0.436 123 S N -0.153 115.587 115.700 0.067 0.000 2.502 123 S HA 0.850 5.321 4.470 0.001 0.000 0.304 123 S C -0.100 174.553 174.600 0.088 0.000 1.097 123 S CA 0.030 58.302 58.200 0.120 0.000 1.045 123 S CB 0.948 64.297 63.200 0.248 0.000 1.019 123 S HN 2.221 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.974 119.914 0.100 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.359 62.300 0.099 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556