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 1rnd_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 56.296 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 1.809 122.021 120.200 0.020 0.000 2.452 2 E HA 0.151 4.502 4.350 0.001 0.000 0.261 2 E C 0.608 177.227 176.600 0.031 0.000 0.987 2 E CA 0.656 57.071 56.400 0.025 0.000 0.926 2 E CB 0.389 30.104 29.700 0.025 0.000 0.934 2 E HN 0.756 nan 8.360 nan 0.000 0.452 3 T N 1.556 116.131 114.554 0.035 0.000 2.903 3 T HA 0.151 4.502 4.350 0.001 0.000 0.314 3 T C 1.238 175.972 174.700 0.056 0.000 1.078 3 T CA -0.122 62.002 62.100 0.040 0.000 1.114 3 T CB 1.459 70.349 68.868 0.036 0.000 0.987 3 T HN 0.528 nan 8.240 nan 0.000 0.548 4 A N 2.599 125.454 122.820 0.057 0.000 1.917 4 A HA 0.087 4.408 4.320 0.001 0.000 0.219 4 A C 2.662 180.311 177.584 0.108 0.000 1.182 4 A CA 2.002 54.087 52.037 0.081 0.000 0.633 4 A CB -1.475 17.564 19.000 0.064 0.000 0.819 4 A HN 1.303 nan 8.150 nan 0.000 0.448 5 A N -0.571 122.294 122.820 0.075 0.000 1.929 5 A HA 0.289 4.610 4.320 0.001 0.000 0.216 5 A C 2.456 180.120 177.584 0.133 0.000 1.176 5 A CA 1.753 53.835 52.037 0.076 0.000 0.628 5 A CB -0.839 18.177 19.000 0.025 0.000 0.816 5 A HN 1.014 nan 8.150 nan 0.000 0.444 6 A N -0.185 122.693 122.820 0.097 0.000 1.929 6 A HA -0.082 4.238 4.320 0.001 0.000 0.216 6 A C 2.090 179.735 177.584 0.100 0.000 1.176 6 A CA 1.788 53.880 52.037 0.092 0.000 0.628 6 A CB -0.386 18.648 19.000 0.058 0.000 0.816 6 A HN 0.530 nan 8.150 nan 0.000 0.444 7 K N -1.268 119.193 120.400 0.102 0.000 2.026 7 K HA -0.172 4.148 4.320 0.001 0.000 0.208 7 K C 1.786 178.456 176.600 0.116 0.000 1.048 7 K CA 1.712 58.048 56.287 0.081 0.000 0.929 7 K CB -0.363 32.186 32.500 0.082 0.000 0.713 7 K HN 0.383 nan 8.250 nan 0.000 0.439 8 F N 2.251 122.245 119.950 0.073 0.000 2.095 8 F HA -0.214 4.314 4.527 0.001 0.000 0.298 8 F C 1.835 177.702 175.800 0.111 0.000 1.104 8 F CA 1.957 60.050 58.000 0.156 0.000 1.232 8 F CB -0.064 39.012 39.000 0.127 0.000 0.987 8 F HN 0.164 nan 8.300 nan 0.000 0.475 9 E N -0.182 120.186 120.200 0.280 0.000 2.058 9 E HA -0.283 4.068 4.350 0.001 0.000 0.194 9 E C 2.316 178.918 176.600 0.003 0.000 0.997 9 E CA 1.413 57.903 56.400 0.151 0.000 0.801 9 E CB -0.327 29.462 29.700 0.150 0.000 0.746 9 E HN 0.395 nan 8.360 nan 0.000 0.450 10 R N 0.930 121.423 120.500 -0.011 0.000 2.081 10 R HA -0.168 4.172 4.340 0.001 0.000 0.235 10 R C 2.212 178.434 176.300 -0.130 0.000 1.131 10 R CA 1.567 57.642 56.100 -0.042 0.000 0.960 10 R CB 0.075 30.356 30.300 -0.032 0.000 0.856 10 R HN 0.207 nan 8.270 nan 0.000 0.436 11 Q N -1.448 118.161 119.800 -0.318 0.000 2.137 11 Q HA -0.101 4.240 4.340 0.001 0.000 0.198 11 Q C 1.218 176.608 176.000 -1.017 0.000 0.960 11 Q CA 0.967 56.358 55.803 -0.687 0.000 0.847 11 Q CB 0.314 28.499 28.738 -0.920 0.000 0.915 11 Q HN 0.609 nan 8.270 nan 0.000 0.448 12 H N -2.103 116.637 119.070 -0.549 0.000 3.205 12 H HA 0.243 4.801 4.556 0.002 0.000 0.252 12 H C 0.215 175.350 175.328 -0.323 0.000 1.015 12 H CA 0.035 55.661 56.048 -0.704 0.000 1.192 12 H CB 0.904 30.023 29.762 -1.071 0.000 1.474 12 H HN 0.092 nan 8.280 nan 0.000 0.484 13 M N 1.575 121.151 119.600 -0.040 0.000 2.180 13 M HA 0.195 4.676 4.480 0.001 0.000 0.350 13 M C -0.542 175.808 176.300 0.082 0.000 1.125 13 M CA -0.354 54.973 55.300 0.046 0.000 1.031 13 M CB 1.413 34.062 32.600 0.082 0.000 1.623 13 M HN -0.020 nan 8.290 nan 0.000 0.451 14 D N 1.114 121.529 120.400 0.025 0.000 2.443 14 D HA 0.316 4.957 4.640 0.001 0.000 0.281 14 D C 0.084 176.418 176.300 0.057 0.000 1.210 14 D CA 0.010 54.016 54.000 0.009 0.000 0.875 14 D CB 0.753 41.527 40.800 -0.044 0.000 1.125 14 D HN 0.420 nan 8.370 nan 0.000 0.503 15 S N -0.096 115.645 115.700 0.069 0.000 2.561 15 S HA -0.079 4.391 4.470 0.001 0.000 0.225 15 S C 1.817 176.469 174.600 0.088 0.000 0.977 15 S CA 0.674 58.924 58.200 0.084 0.000 0.926 15 S CB 0.135 63.374 63.200 0.065 0.000 0.769 15 S HN 0.530 nan 8.310 nan 0.000 0.533 16 S N 1.374 117.125 115.700 0.086 0.000 2.528 16 S HA 0.027 4.498 4.470 0.001 0.000 0.219 16 S C 0.829 175.477 174.600 0.080 0.000 0.985 16 S CA 0.393 58.633 58.200 0.067 0.000 0.914 16 S CB -0.166 63.059 63.200 0.042 0.000 0.776 16 S HN 0.486 nan 8.310 nan 0.000 0.526 17 T N -1.921 112.713 114.554 0.134 0.000 2.876 17 T HA 0.564 4.914 4.350 0.001 0.000 0.289 17 T C 0.473 175.229 174.700 0.093 0.000 1.014 17 T CA -0.223 61.945 62.100 0.113 0.000 0.986 17 T CB 1.655 70.600 68.868 0.128 0.000 1.021 17 T HN -0.049 nan 8.240 nan 0.000 0.458 18 S N 1.220 116.881 115.700 -0.065 0.000 2.470 18 S HA 0.517 4.988 4.470 0.001 0.000 0.225 18 S C 0.653 175.028 174.600 -0.374 0.000 1.006 18 S CA 0.470 58.597 58.200 -0.121 0.000 0.934 18 S CB -0.650 62.502 63.200 -0.079 0.000 0.778 18 S HN 1.363 nan 8.310 nan 0.000 0.517 19 A N -0.217 122.194 122.820 -0.681 0.000 2.583 19 A HA 0.697 5.017 4.320 0.001 0.000 0.292 19 A C -0.681 176.417 177.584 -0.811 0.000 1.045 19 A CA -0.304 51.232 52.037 -0.836 0.000 0.672 19 A CB 0.184 18.944 19.000 -0.399 0.000 1.283 19 A HN 0.669 nan 8.150 nan 0.000 0.419 20 A N 0.281 122.608 122.820 -0.822 0.000 2.477 20 A HA 0.595 4.916 4.320 0.001 0.000 0.246 20 A C 1.184 178.584 177.584 -0.307 0.000 1.078 20 A CA 0.778 52.353 52.037 -0.770 0.000 0.770 20 A CB -0.110 18.466 19.000 -0.706 0.000 1.011 20 A HN 2.291 nan 8.150 nan 0.000 0.494 21 S N 0.745 116.353 115.700 -0.153 0.000 2.503 21 S HA 0.439 4.909 4.470 0.001 0.000 0.215 21 S C 0.857 175.443 174.600 -0.023 0.000 1.003 21 S CA 0.879 59.038 58.200 -0.069 0.000 0.910 21 S CB -0.117 63.072 63.200 -0.018 0.000 0.790 21 S HN 1.970 nan 8.310 nan 0.000 0.514 22 S N -0.530 115.180 115.700 0.016 0.000 2.588 22 S HA 0.462 4.932 4.470 0.001 0.000 0.269 22 S C 0.690 175.325 174.600 0.059 0.000 1.157 22 S CA 0.496 58.715 58.200 0.032 0.000 0.824 22 S CB 0.881 64.102 63.200 0.035 0.000 1.126 22 S HN 0.572 nan 8.310 nan 0.000 0.464 23 S N 1.282 117.012 115.700 0.049 0.000 2.442 23 S HA -0.124 4.347 4.470 0.001 0.000 0.236 23 S C 1.233 175.883 174.600 0.085 0.000 1.007 23 S CA 1.074 59.312 58.200 0.062 0.000 0.965 23 S CB -0.880 62.346 63.200 0.043 0.000 0.773 23 S HN 0.698 nan 8.310 nan 0.000 0.504 24 N N 0.625 119.370 118.700 0.075 0.000 2.453 24 N HA -0.068 4.673 4.740 0.001 0.000 0.183 24 N C 1.162 176.706 175.510 0.057 0.000 1.041 24 N CA 0.929 54.015 53.050 0.060 0.000 0.900 24 N CB -0.508 37.995 38.487 0.027 0.000 0.961 24 N HN 0.643 nan 8.380 nan 0.000 0.443 25 Y N 1.464 121.749 120.300 -0.025 0.000 2.040 25 Y HA -0.372 4.179 4.550 0.003 0.000 0.275 25 Y C 2.553 178.393 175.900 -0.099 0.000 1.171 25 Y CA 1.752 59.812 58.100 -0.068 0.000 1.123 25 Y CB -0.631 37.796 38.460 -0.056 0.000 0.963 25 Y HN 0.071 nan 8.280 nan 0.000 0.493 26 c N 0.677 119.319 118.600 0.070 0.000 2.432 26 c HA -0.183 4.388 4.570 0.001 0.000 0.277 26 c C 2.501 176.537 174.090 -0.091 0.000 1.249 26 c CA 1.235 57.548 56.329 -0.026 0.000 1.725 26 c CB -1.416 41.180 42.510 0.144 0.000 2.028 26 c HN 0.649 nan 8.230 nan 0.000 0.477 27 N N 0.778 119.508 118.700 0.050 0.000 2.104 27 N HA -0.166 4.575 4.740 0.001 0.000 0.190 27 N C 1.758 177.237 175.510 -0.051 0.000 1.024 27 N CA 1.451 54.548 53.050 0.079 0.000 0.853 27 N CB -0.523 38.014 38.487 0.084 0.000 1.008 27 N HN 0.666 nan 8.380 nan 0.000 0.424 28 Q N -0.572 119.143 119.800 -0.141 0.000 2.049 28 Q HA 0.111 4.451 4.340 0.001 0.000 0.198 28 Q C 1.937 177.766 176.000 -0.285 0.000 0.971 28 Q CA 0.868 56.561 55.803 -0.184 0.000 0.833 28 Q CB 0.052 28.672 28.738 -0.197 0.000 0.896 28 Q HN 0.263 nan 8.270 nan 0.000 0.434 29 M N -0.348 118.961 119.600 -0.485 0.000 2.200 29 M HA -0.054 4.427 4.480 0.001 0.000 0.265 29 M C 2.055 178.167 176.300 -0.313 0.000 1.066 29 M CA 1.187 56.115 55.300 -0.620 0.000 1.127 29 M CB -0.519 31.288 32.600 -1.323 0.000 1.379 29 M HN 0.313 nan 8.290 nan 0.000 0.420 30 M N 0.508 119.970 119.600 -0.230 0.000 2.117 30 M HA -0.168 4.312 4.480 0.001 0.000 0.262 30 M C 2.559 178.810 176.300 -0.081 0.000 1.065 30 M CA 2.192 57.399 55.300 -0.154 0.000 1.114 30 M CB -1.632 30.715 32.600 -0.421 0.000 1.361 30 M HN 0.351 nan 8.290 nan 0.000 0.408 31 K N 0.776 121.133 120.400 -0.070 0.000 2.031 31 K HA -0.073 4.247 4.320 0.001 0.000 0.205 31 K C 2.062 178.630 176.600 -0.054 0.000 1.049 31 K CA 1.953 58.218 56.287 -0.037 0.000 0.939 31 K CB -1.509 30.971 32.500 -0.033 0.000 0.717 31 K HN 0.599 nan 8.250 nan 0.000 0.438 32 S N 0.260 115.907 115.700 -0.089 0.000 2.428 32 S HA -0.093 4.378 4.470 0.001 0.000 0.230 32 S C 1.866 176.426 174.600 -0.067 0.000 1.014 32 S CA 0.641 58.791 58.200 -0.083 0.000 0.957 32 S CB -0.070 63.062 63.200 -0.113 0.000 0.784 32 S HN 0.469 nan 8.310 nan 0.000 0.499 33 R N 1.548 122.010 120.500 -0.063 0.000 2.310 33 R HA 0.250 4.590 4.340 0.001 0.000 0.202 33 R C 0.306 176.588 176.300 -0.030 0.000 0.933 33 R CA 0.122 56.202 56.100 -0.034 0.000 1.054 33 R CB -1.141 29.166 30.300 0.011 0.000 0.985 33 R HN 0.547 nan 8.270 nan 0.000 0.489 34 N N 0.465 119.150 118.700 -0.025 0.000 2.829 34 N HA -0.169 4.572 4.740 0.001 0.000 0.250 34 N C 0.482 175.990 175.510 -0.003 0.000 1.090 34 N CA 0.482 53.527 53.050 -0.008 0.000 0.781 34 N CB -1.107 37.376 38.487 -0.006 0.000 1.124 34 N HN 0.245 nan 8.380 nan 0.000 0.559 35 L N -0.062 121.152 121.223 -0.015 0.000 2.552 35 L HA 0.012 4.352 4.340 0.001 0.000 0.227 35 L C 1.950 178.847 176.870 0.044 0.000 1.146 35 L CA 1.644 56.471 54.840 -0.023 0.000 0.858 35 L CB -0.245 41.763 42.059 -0.086 0.000 0.969 35 L HN 0.266 nan 8.230 nan 0.000 0.451 36 T N -5.912 108.691 114.554 0.082 0.000 3.132 36 T HA 0.214 4.564 4.350 0.001 0.000 0.274 36 T C 1.550 176.380 174.700 0.216 0.000 1.011 36 T CA 0.397 62.600 62.100 0.172 0.000 0.899 36 T CB 0.491 69.457 68.868 0.163 0.000 1.089 36 T HN 0.180 nan 8.240 nan 0.000 0.543 37 K N 1.620 122.110 120.400 0.151 0.000 2.137 37 K HA 0.106 4.427 4.320 0.001 0.000 0.202 37 K C 1.741 178.463 176.600 0.202 0.000 1.052 37 K CA 1.236 57.614 56.287 0.152 0.000 0.961 37 K CB -0.630 31.916 32.500 0.078 0.000 0.741 37 K HN 0.451 nan 8.250 nan 0.000 0.452 38 D N -0.782 119.688 120.400 0.117 0.000 2.422 38 D HA 0.084 4.725 4.640 0.001 0.000 0.218 38 D C 0.558 176.716 176.300 -0.238 0.000 1.047 38 D CA 0.388 54.387 54.000 -0.003 0.000 0.885 38 D CB 0.537 41.319 40.800 -0.030 0.000 1.035 38 D HN 0.627 nan 8.370 nan 0.000 0.502 39 R N -1.207 119.229 120.500 -0.107 0.000 2.712 39 R HA 0.394 4.735 4.340 0.001 0.000 0.272 39 R C -1.370 175.021 176.300 0.152 0.000 1.032 39 R CA -0.718 55.278 56.100 -0.173 0.000 0.874 39 R CB 0.331 30.538 30.300 -0.155 0.000 1.256 39 R HN -0.194 nan 8.270 nan 0.000 0.468 40 c N 1.989 120.709 118.600 0.201 0.000 2.540 40 c HA 0.227 4.797 4.570 0.001 0.000 0.377 40 c C 0.622 174.824 174.090 0.186 0.000 1.274 40 c CA -0.282 56.187 56.329 0.234 0.000 1.718 40 c CB -0.605 42.001 42.510 0.160 0.000 2.391 40 c HN 0.614 nan 8.230 nan 0.000 0.565 41 K N 5.368 125.891 120.400 0.205 0.000 2.447 41 K HA 0.070 4.391 4.320 0.001 0.000 0.281 41 K C -1.269 175.483 176.600 0.253 0.000 1.031 41 K CA -0.682 55.695 56.287 0.150 0.000 1.019 41 K CB 0.881 33.418 32.500 0.061 0.000 0.918 41 K HN 0.425 nan 8.250 nan 0.000 0.476 42 P HA 0.002 nan 4.420 nan 0.000 0.226 42 P C -0.297 177.132 177.300 0.214 0.000 1.161 42 P CA 0.331 63.544 63.100 0.188 0.000 0.804 42 P CB 0.455 32.214 31.700 0.099 0.000 0.829 43 V N 0.687 120.684 119.914 0.139 0.000 2.760 43 V HA 0.476 4.597 4.120 0.001 0.000 0.309 43 V C -0.458 175.632 176.094 -0.007 0.000 1.077 43 V CA -0.716 61.636 62.300 0.086 0.000 0.910 43 V CB 2.419 34.285 31.823 0.072 0.000 1.008 43 V HN 0.100 nan 8.190 nan 0.000 0.424 44 N N 1.495 120.139 118.700 -0.094 0.000 2.452 44 N HA 0.350 5.091 4.740 0.001 0.000 0.277 44 N C -1.402 173.887 175.510 -0.369 0.000 1.078 44 N CA -0.289 52.602 53.050 -0.266 0.000 0.947 44 N CB 2.628 40.882 38.487 -0.389 0.000 1.655 44 N HN 0.633 nan 8.380 nan 0.000 0.490 45 T N 2.946 117.180 114.554 -0.532 0.000 2.794 45 T HA 0.481 4.832 4.350 0.001 0.000 0.280 45 T C -0.493 173.764 174.700 -0.738 0.000 0.987 45 T CA -0.195 61.528 62.100 -0.628 0.000 0.993 45 T CB 0.391 68.669 68.868 -0.983 0.000 0.939 45 T HN 0.229 nan 8.240 nan 0.000 0.449 46 F N 1.769 121.560 119.950 -0.265 0.000 2.404 46 F HA 0.534 5.061 4.527 -0.000 0.000 0.339 46 F C 0.168 175.776 175.800 -0.321 0.000 1.105 46 F CA -0.924 56.918 58.000 -0.263 0.000 1.087 46 F CB 1.191 40.093 39.000 -0.164 0.000 1.143 46 F HN 0.169 nan 8.300 nan 0.000 0.491 47 V N 3.500 123.344 119.914 -0.117 0.000 2.384 47 V HA 0.232 4.353 4.120 0.001 0.000 0.287 47 V C -0.156 175.864 176.094 -0.123 0.000 1.020 47 V CA -0.816 61.447 62.300 -0.062 0.000 0.850 47 V CB 1.156 33.025 31.823 0.077 0.000 0.987 47 V HN 0.670 nan 8.190 nan 0.000 0.436 48 H N 4.190 123.306 119.070 0.076 0.000 2.483 48 H HA 0.454 5.011 4.556 0.001 0.000 0.224 48 H C -0.334 175.021 175.328 0.045 0.000 1.690 48 H CA -0.158 55.920 56.048 0.051 0.000 1.217 48 H CB 0.446 30.207 29.762 -0.001 0.000 1.619 48 H HN 0.636 nan 8.280 nan 0.000 0.528 49 E N 0.701 120.978 120.200 0.127 0.000 2.393 49 E HA 0.193 4.544 4.350 0.001 0.000 0.273 49 E C -0.064 176.588 176.600 0.088 0.000 0.918 49 E CA -0.779 55.681 56.400 0.100 0.000 0.773 49 E CB 2.057 31.813 29.700 0.093 0.000 1.275 49 E HN 0.334 nan 8.360 nan 0.000 0.451 50 S N 0.426 116.169 115.700 0.073 0.000 2.579 50 S HA 0.029 4.500 4.470 0.001 0.000 0.275 50 S C 1.176 175.819 174.600 0.072 0.000 1.345 50 S CA -0.544 57.694 58.200 0.065 0.000 1.031 50 S CB 0.653 63.883 63.200 0.050 0.000 0.892 50 S HN 0.510 nan 8.310 nan 0.000 0.529 51 L N 2.803 124.070 121.223 0.072 0.000 2.012 51 L HA -0.003 4.338 4.340 0.001 0.000 0.210 51 L C 2.689 179.591 176.870 0.054 0.000 1.073 51 L CA 2.451 57.340 54.840 0.081 0.000 0.748 51 L CB -1.736 40.371 42.059 0.079 0.000 0.891 51 L HN 0.980 nan 8.230 nan 0.000 0.431 52 A N -0.821 122.022 122.820 0.039 0.000 1.917 52 A HA -0.271 4.049 4.320 0.001 0.000 0.219 52 A C 1.983 179.579 177.584 0.021 0.000 1.182 52 A CA 2.123 54.174 52.037 0.024 0.000 0.633 52 A CB -0.890 18.124 19.000 0.023 0.000 0.819 52 A HN 0.560 nan 8.150 nan 0.000 0.448 53 D N -0.671 119.749 120.400 0.034 0.000 2.178 53 D HA -0.059 4.581 4.640 0.001 0.000 0.202 53 D C 1.990 178.308 176.300 0.030 0.000 0.974 53 D CA 1.352 55.374 54.000 0.036 0.000 0.841 53 D CB -0.224 40.605 40.800 0.049 0.000 0.953 53 D HN 0.281 nan 8.370 nan 0.000 0.478 54 V N 0.518 120.459 119.914 0.045 0.000 2.500 54 V HA -0.133 3.987 4.120 0.001 0.000 0.243 54 V C 2.374 178.444 176.094 -0.040 0.000 1.039 54 V CA 1.013 63.340 62.300 0.045 0.000 1.053 54 V CB -0.433 31.477 31.823 0.145 0.000 0.695 54 V HN 0.103 nan 8.190 nan 0.000 0.463 55 Q N 0.271 120.041 119.800 -0.050 0.000 2.181 55 Q HA -0.217 4.124 4.340 0.001 0.000 0.205 55 Q C 2.380 178.307 176.000 -0.121 0.000 0.980 55 Q CA 1.741 57.474 55.803 -0.116 0.000 0.862 55 Q CB -0.431 28.265 28.738 -0.070 0.000 0.905 55 Q HN 0.673 nan 8.270 nan 0.000 0.429 56 A N 0.340 123.116 122.820 -0.073 0.000 1.978 56 A HA -0.163 4.157 4.320 0.001 0.000 0.220 56 A C 2.261 179.775 177.584 -0.116 0.000 1.170 56 A CA 1.339 53.337 52.037 -0.066 0.000 0.636 56 A CB -0.633 18.357 19.000 -0.017 0.000 0.810 56 A HN 0.241 nan 8.150 nan 0.000 0.448 57 V N -0.808 119.025 119.914 -0.136 0.000 2.568 57 V HA -0.324 3.796 4.120 0.001 0.000 0.253 57 V C 2.363 178.288 176.094 -0.282 0.000 1.072 57 V CA 1.826 64.027 62.300 -0.165 0.000 1.084 57 V CB -1.227 30.528 31.823 -0.113 0.000 0.676 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N 0.699 119.062 118.600 -0.396 0.000 2.443 58 c HA -0.035 4.536 4.570 0.001 0.000 0.290 58 c C 2.485 176.153 174.090 -0.703 0.000 1.476 58 c CA 1.092 56.973 56.329 -0.746 0.000 1.772 58 c CB -1.566 40.566 42.510 -0.630 0.000 1.714 58 c HN 0.733 nan 8.230 nan 0.000 0.562 59 S N -1.447 114.043 115.700 -0.352 0.000 2.663 59 S HA 0.249 4.719 4.470 0.001 0.000 0.243 59 S C 0.247 174.800 174.600 -0.079 0.000 1.009 59 S CA -0.412 57.694 58.200 -0.156 0.000 0.988 59 S CB 0.041 63.203 63.200 -0.063 0.000 0.896 59 S HN 0.709 nan 8.310 nan 0.000 0.502 60 Q N 1.160 120.880 119.800 -0.133 0.000 3.036 60 Q HA 0.417 4.758 4.340 0.001 0.000 0.195 60 Q C -0.617 175.309 176.000 -0.125 0.000 1.139 60 Q CA -0.986 54.620 55.803 -0.327 0.000 0.544 60 Q CB 0.366 28.658 28.738 -0.743 0.000 4.824 60 Q HN 0.243 nan 8.270 nan 0.000 0.325 61 K N 2.347 122.555 120.400 -0.320 0.000 2.351 61 K HA -0.003 4.317 4.320 0.001 0.000 0.287 61 K C -0.492 176.101 176.600 -0.013 0.000 1.068 61 K CA 0.144 56.396 56.287 -0.057 0.000 0.998 61 K CB -0.136 32.347 32.500 -0.028 0.000 0.968 61 K HN 0.368 nan 8.250 nan 0.000 0.464 62 N N 3.639 122.319 118.700 -0.033 0.000 2.475 62 N HA 0.080 4.820 4.740 0.001 0.000 0.267 62 N C -0.748 174.603 175.510 -0.264 0.000 1.169 62 N CA -0.463 52.375 53.050 -0.354 0.000 0.947 62 N CB 0.616 38.975 38.487 -0.214 0.000 1.061 62 N HN 0.296 nan 8.380 nan 0.000 0.466 63 V N 0.474 120.197 119.914 -0.318 0.000 3.078 63 V HA 0.766 4.887 4.120 0.001 0.000 0.311 63 V C -0.110 175.871 176.094 -0.188 0.000 1.138 63 V CA -1.280 60.906 62.300 -0.189 0.000 1.007 63 V CB 1.057 32.793 31.823 -0.146 0.000 1.045 63 V HN 0.678 nan 8.190 nan 0.000 0.432 64 A N 1.246 123.993 122.820 -0.121 0.000 2.477 64 A HA 0.480 4.800 4.320 0.001 0.000 0.246 64 A C 0.647 178.180 177.584 -0.085 0.000 1.078 64 A CA -0.023 51.957 52.037 -0.096 0.000 0.770 64 A CB -0.433 18.529 19.000 -0.064 0.000 1.011 64 A HN 1.275 nan 8.150 nan 0.000 0.494 65 c N 1.731 120.288 118.600 -0.071 0.000 2.746 65 c HA 0.392 4.963 4.570 0.001 0.000 0.403 65 c C 2.443 176.523 174.090 -0.017 0.000 1.270 65 c CA 0.253 56.562 56.329 -0.033 0.000 1.978 65 c CB -0.434 42.070 42.510 -0.009 0.000 2.724 65 c HN 1.069 nan 8.230 nan 0.000 0.678 66 K N 2.143 122.549 120.400 0.010 0.000 2.103 66 K HA -0.173 4.147 4.320 0.001 0.000 0.207 66 K C 1.527 178.130 176.600 0.004 0.000 1.048 66 K CA 2.072 58.367 56.287 0.013 0.000 0.930 66 K CB -0.833 31.690 32.500 0.037 0.000 0.716 66 K HN 0.916 nan 8.250 nan 0.000 0.444 67 N N -0.469 118.231 118.700 -0.001 0.000 2.521 67 N HA 0.093 4.833 4.740 0.001 0.000 0.188 67 N C 1.330 176.827 175.510 -0.021 0.000 1.146 67 N CA 1.381 54.422 53.050 -0.015 0.000 0.893 67 N CB 0.203 38.672 38.487 -0.030 0.000 0.975 67 N HN 0.741 nan 8.380 nan 0.000 0.451 68 G N -0.389 108.397 108.800 -0.023 0.000 2.234 68 G HA2 -0.283 3.678 3.960 0.001 0.000 0.235 68 G HA3 -0.283 3.678 3.960 0.001 0.000 0.235 68 G C -0.137 174.744 174.900 -0.033 0.000 0.997 68 G CA 0.078 45.162 45.100 -0.027 0.000 0.623 68 G HN 0.502 nan 8.290 nan 0.000 0.514 69 Q N 0.642 120.421 119.800 -0.035 0.000 2.386 69 Q HA 0.398 4.739 4.340 0.001 0.000 0.282 69 Q C 1.451 177.421 176.000 -0.050 0.000 1.050 69 Q CA 1.112 56.893 55.803 -0.036 0.000 0.918 69 Q CB 0.454 29.172 28.738 -0.034 0.000 1.266 69 Q HN 0.524 nan 8.270 nan 0.000 0.423 70 T N -2.432 112.092 114.554 -0.051 0.000 3.174 70 T HA 0.046 4.396 4.350 0.001 0.000 0.269 70 T C 0.460 175.095 174.700 -0.109 0.000 1.017 70 T CA -0.417 61.631 62.100 -0.086 0.000 0.899 70 T CB -0.074 68.753 68.868 -0.068 0.000 1.077 70 T HN 0.613 nan 8.240 nan 0.000 0.552 71 N N 0.668 119.336 118.700 -0.053 0.000 2.389 71 N HA 0.113 4.853 4.740 0.001 0.000 0.237 71 N C -0.368 175.095 175.510 -0.079 0.000 1.148 71 N CA -0.430 52.631 53.050 0.020 0.000 0.854 71 N CB -0.843 37.731 38.487 0.146 0.000 1.115 71 N HN 0.305 nan 8.380 nan 0.000 0.492 72 c N 0.495 118.922 118.600 -0.288 0.000 2.365 72 c HA 0.597 5.167 4.570 0.001 0.000 0.349 72 c C -0.750 172.956 174.090 -0.640 0.000 1.191 72 c CA -0.345 55.827 56.329 -0.261 0.000 2.114 72 c CB -0.160 42.259 42.510 -0.152 0.000 2.367 72 c HN 0.445 nan 8.230 nan 0.000 0.530 73 Y N 0.715 120.942 120.300 -0.123 0.000 2.433 73 Y HA 0.440 4.991 4.550 0.001 0.000 0.337 73 Y C -0.125 175.671 175.900 -0.173 0.000 1.026 73 Y CA -0.460 57.555 58.100 -0.142 0.000 1.037 73 Y CB 1.096 39.464 38.460 -0.153 0.000 1.245 73 Y HN 0.592 nan 8.280 nan 0.000 0.443 74 Q N 2.351 122.121 119.800 -0.049 0.000 2.293 74 Q HA 0.504 4.845 4.340 0.001 0.000 0.261 74 Q C -0.558 175.379 176.000 -0.106 0.000 0.960 74 Q CA -0.819 54.935 55.803 -0.082 0.000 0.882 74 Q CB 1.344 30.027 28.738 -0.091 0.000 1.275 74 Q HN 0.828 nan 8.270 nan 0.000 0.445 75 S N 3.120 118.801 115.700 -0.032 0.000 2.562 75 S HA 0.036 4.506 4.470 0.001 0.000 0.281 75 S C 0.490 175.152 174.600 0.102 0.000 1.333 75 S CA -0.367 57.827 58.200 -0.010 0.000 1.052 75 S CB 0.340 63.581 63.200 0.067 0.000 0.884 75 S HN 0.641 nan 8.310 nan 0.000 0.506 76 Y N 2.127 122.510 120.300 0.138 0.000 2.200 76 Y HA 0.019 4.569 4.550 0.001 0.000 0.290 76 Y C 1.651 177.692 175.900 0.236 0.000 1.137 76 Y CA 0.403 58.591 58.100 0.147 0.000 1.163 76 Y CB -0.813 37.700 38.460 0.088 0.000 0.988 76 Y HN 0.600 nan 8.280 nan 0.000 0.518 77 S N -0.150 115.745 115.700 0.326 0.000 2.616 77 S HA 0.324 4.795 4.470 0.001 0.000 0.277 77 S C 0.337 174.913 174.600 -0.040 0.000 1.234 77 S CA -0.648 57.641 58.200 0.148 0.000 1.028 77 S CB 1.241 64.500 63.200 0.098 0.000 0.988 77 S HN 0.334 nan 8.310 nan 0.000 0.522 78 T N 0.351 114.735 114.554 -0.283 0.000 2.860 78 T HA 0.510 4.860 4.350 0.001 0.000 0.299 78 T C -0.140 174.491 174.700 -0.114 0.000 1.045 78 T CA -0.453 61.423 62.100 -0.373 0.000 1.071 78 T CB -0.020 68.612 68.868 -0.393 0.000 0.985 78 T HN 0.503 nan 8.240 nan 0.000 0.537 79 M N 1.709 121.276 119.600 -0.055 0.000 2.602 79 M HA 0.367 4.848 4.480 0.001 0.000 0.312 79 M C 0.170 176.494 176.300 0.040 0.000 1.181 79 M CA -0.934 54.379 55.300 0.020 0.000 0.910 79 M CB 2.495 35.136 32.600 0.068 0.000 1.723 79 M HN 0.760 nan 8.290 nan 0.000 0.459 80 S N 3.225 118.964 115.700 0.065 0.000 2.455 80 S HA 0.533 5.003 4.470 0.001 0.000 0.278 80 S C -0.620 174.096 174.600 0.193 0.000 1.216 80 S CA -0.645 57.608 58.200 0.088 0.000 1.055 80 S CB -0.428 62.811 63.200 0.065 0.000 0.939 80 S HN 0.545 nan 8.310 nan 0.000 0.494 81 I N 2.116 122.783 120.570 0.160 0.000 2.892 81 I HA 0.693 4.864 4.170 0.001 0.000 0.306 81 I C -0.800 175.412 176.117 0.158 0.000 1.078 81 I CA -0.749 60.649 61.300 0.163 0.000 1.032 81 I CB 2.528 40.583 38.000 0.093 0.000 1.229 81 I HN 0.306 nan 8.210 nan 0.000 0.435 82 T N 2.584 117.234 114.554 0.159 0.000 2.791 82 T HA 0.255 4.606 4.350 0.001 0.000 0.288 82 T C -0.851 173.922 174.700 0.122 0.000 0.999 82 T CA -0.277 61.913 62.100 0.150 0.000 0.952 82 T CB 0.766 69.739 68.868 0.174 0.000 0.938 82 T HN 0.642 nan 8.240 nan 0.000 0.444 83 D N 2.392 122.840 120.400 0.080 0.000 2.249 83 D HA 0.257 4.898 4.640 0.001 0.000 0.246 83 D C -0.705 175.659 176.300 0.107 0.000 1.114 83 D CA -0.346 53.685 54.000 0.052 0.000 0.854 83 D CB 0.899 41.726 40.800 0.045 0.000 1.132 83 D HN 0.466 nan 8.370 nan 0.000 0.461 84 c N 5.360 124.020 118.600 0.099 0.000 2.319 84 c HA 0.533 5.104 4.570 0.001 0.000 0.323 84 c C 0.132 174.341 174.090 0.198 0.000 1.277 84 c CA -0.914 55.504 56.329 0.149 0.000 1.517 84 c CB 0.310 42.844 42.510 0.040 0.000 2.206 84 c HN 0.578 nan 8.230 nan 0.000 0.486 85 R N 2.475 123.148 120.500 0.289 0.000 2.621 85 R HA 0.537 4.877 4.340 0.001 0.000 0.292 85 R C -0.685 175.758 176.300 0.238 0.000 0.969 85 R CA -0.393 55.869 56.100 0.270 0.000 0.887 85 R CB 1.369 31.755 30.300 0.144 0.000 1.180 85 R HN 0.777 nan 8.270 nan 0.000 0.450 86 E N 2.059 122.322 120.200 0.106 0.000 2.413 86 E HA 0.018 4.368 4.350 0.001 0.000 0.263 86 E C -0.333 176.197 176.600 -0.116 0.000 1.015 86 E CA 0.138 56.397 56.400 -0.235 0.000 0.916 86 E CB 0.914 30.497 29.700 -0.196 0.000 0.947 86 E HN 0.682 nan 8.360 nan 0.000 0.440 87 T N 0.361 114.818 114.554 -0.162 0.000 2.927 87 T HA 0.356 4.707 4.350 0.001 0.000 0.281 87 T C 1.243 175.899 174.700 -0.073 0.000 0.998 87 T CA -0.367 61.686 62.100 -0.078 0.000 1.019 87 T CB 1.631 70.466 68.868 -0.054 0.000 1.061 87 T HN 0.474 nan 8.240 nan 0.000 0.518 88 G N 0.388 109.164 108.800 -0.040 0.000 2.501 88 G HA2 -0.126 3.835 3.960 0.001 0.000 0.220 88 G HA3 -0.126 3.835 3.960 0.001 0.000 0.220 88 G C 1.306 176.185 174.900 -0.036 0.000 1.114 88 G CA 0.660 45.742 45.100 -0.031 0.000 0.757 88 G HN 0.824 nan 8.290 nan 0.000 0.559 89 S N -0.228 115.445 115.700 -0.044 0.000 2.593 89 S HA 0.224 4.695 4.470 0.001 0.000 0.217 89 S C 1.126 175.692 174.600 -0.057 0.000 0.966 89 S CA -0.085 58.090 58.200 -0.042 0.000 0.914 89 S CB 0.343 63.524 63.200 -0.033 0.000 0.776 89 S HN 0.192 nan 8.310 nan 0.000 0.523 90 S N 2.451 118.099 115.700 -0.085 0.000 2.481 90 S HA 0.250 4.721 4.470 0.001 0.000 0.282 90 S C -0.287 174.279 174.600 -0.056 0.000 1.243 90 S CA -0.178 57.952 58.200 -0.115 0.000 1.078 90 S CB -0.038 63.040 63.200 -0.203 0.000 0.916 90 S HN 0.469 nan 8.310 nan 0.000 0.495 91 K N 4.713 125.090 120.400 -0.039 0.000 2.615 91 K HA 0.143 4.463 4.320 0.001 0.000 0.249 91 K C -1.361 175.253 176.600 0.023 0.000 0.977 91 K CA -0.747 55.545 56.287 0.009 0.000 0.833 91 K CB 0.859 33.359 32.500 -0.001 0.000 1.208 91 K HN 0.676 nan 8.250 nan 0.000 0.443 92 Y N 6.108 126.394 120.300 -0.023 0.000 2.881 92 Y HA -0.032 4.518 4.550 -0.001 0.000 0.335 92 Y C -1.433 174.463 175.900 -0.006 0.000 1.263 92 Y CA -0.284 57.811 58.100 -0.009 0.000 1.572 92 Y CB 0.832 39.291 38.460 -0.002 0.000 1.237 92 Y HN 0.536 nan 8.280 nan 0.000 0.568 93 P HA 0.050 nan 4.420 nan 0.000 0.257 93 P C -0.767 176.272 177.300 -0.436 0.000 1.281 93 P CA 0.425 62.880 63.100 -1.075 0.000 0.826 93 P CB 0.369 31.558 31.700 -0.851 0.000 1.237 94 N N 0.625 119.183 118.700 -0.237 0.000 3.229 94 N HA 0.103 4.843 4.740 0.001 0.000 0.275 94 N C -0.308 175.153 175.510 -0.083 0.000 1.225 94 N CA -0.154 52.824 53.050 -0.121 0.000 1.119 94 N CB -0.167 38.267 38.487 -0.088 0.000 1.392 94 N HN 0.089 nan 8.380 nan 0.000 0.520 95 c N 1.114 119.682 118.600 -0.054 0.000 2.644 95 c HA 0.616 5.187 4.570 0.001 0.000 0.417 95 c C 1.044 175.054 174.090 -0.132 0.000 1.304 95 c CA -0.507 55.781 56.329 -0.068 0.000 2.035 95 c CB -0.460 42.123 42.510 0.121 0.000 2.673 95 c HN 0.614 nan 8.230 nan 0.000 0.602 96 A N 2.734 125.345 122.820 -0.348 0.000 2.449 96 A HA 0.844 5.164 4.320 0.001 0.000 0.302 96 A C -1.580 175.705 177.584 -0.499 0.000 1.048 96 A CA -0.389 51.496 52.037 -0.254 0.000 0.708 96 A CB 0.836 19.757 19.000 -0.132 0.000 1.274 96 A HN 0.793 nan 8.150 nan 0.000 0.410 97 Y N 0.312 120.628 120.300 0.026 0.000 2.512 97 Y HA 0.586 5.136 4.550 -0.000 0.000 0.348 97 Y C 0.145 176.071 175.900 0.043 0.000 0.990 97 Y CA -0.737 57.387 58.100 0.040 0.000 1.033 97 Y CB 2.299 40.792 38.460 0.056 0.000 1.259 97 Y HN 0.725 nan 8.280 nan 0.000 0.461 98 K N 0.908 121.417 120.400 0.182 0.000 2.172 98 K HA 0.463 4.783 4.320 0.001 0.000 0.276 98 K C -0.877 175.825 176.600 0.169 0.000 1.013 98 K CA -0.220 56.148 56.287 0.136 0.000 0.913 98 K CB 0.799 33.355 32.500 0.093 0.000 1.055 98 K HN 0.669 nan 8.250 nan 0.000 0.461 99 T N 3.568 118.207 114.554 0.141 0.000 2.744 99 T HA 0.259 4.610 4.350 0.001 0.000 0.291 99 T C -0.880 173.873 174.700 0.089 0.000 0.957 99 T CA -0.421 61.763 62.100 0.140 0.000 1.002 99 T CB 1.007 69.965 68.868 0.150 0.000 0.919 99 T HN 0.578 nan 8.240 nan 0.000 0.468 100 T N 3.789 118.390 114.554 0.079 0.000 2.847 100 T HA 0.345 4.695 4.350 0.001 0.000 0.291 100 T C -0.385 174.331 174.700 0.027 0.000 0.998 100 T CA -0.756 61.371 62.100 0.045 0.000 0.967 100 T CB 1.587 70.485 68.868 0.050 0.000 0.954 100 T HN 0.420 nan 8.240 nan 0.000 0.441 101 Q N 2.531 122.326 119.800 -0.009 0.000 2.267 101 Q HA 0.705 5.045 4.340 0.001 0.000 0.255 101 Q C -0.869 175.122 176.000 -0.014 0.000 0.923 101 Q CA -0.235 55.545 55.803 -0.037 0.000 0.925 101 Q CB 0.738 29.417 28.738 -0.099 0.000 1.195 101 Q HN 0.894 nan 8.270 nan 0.000 0.417 102 A N 4.076 126.897 122.820 0.002 0.000 2.602 102 A HA 0.715 5.036 4.320 0.001 0.000 0.290 102 A C -1.435 176.156 177.584 0.011 0.000 1.114 102 A CA -1.007 51.036 52.037 0.010 0.000 0.683 102 A CB 1.482 20.500 19.000 0.030 0.000 1.281 102 A HN 0.786 nan 8.150 nan 0.000 0.416 103 N N 0.593 119.295 118.700 0.002 0.000 2.511 103 N HA 0.552 5.292 4.740 0.001 0.000 0.249 103 N C -1.084 174.409 175.510 -0.028 0.000 0.971 103 N CA -0.231 52.811 53.050 -0.014 0.000 0.938 103 N CB 1.348 39.817 38.487 -0.029 0.000 1.131 103 N HN 0.534 nan 8.380 nan 0.000 0.505 104 K N 0.607 120.992 120.400 -0.026 0.000 2.482 104 K HA 0.396 4.717 4.320 0.001 0.000 0.257 104 K C -0.902 175.659 176.600 -0.064 0.000 0.969 104 K CA -0.862 55.421 56.287 -0.008 0.000 0.842 104 K CB 1.846 34.395 32.500 0.083 0.000 1.359 104 K HN 0.468 nan 8.250 nan 0.000 0.441 105 H N 1.613 120.719 119.070 0.059 0.000 2.707 105 H HA 0.202 4.758 4.556 0.001 0.000 0.359 105 H C 0.149 175.497 175.328 0.033 0.000 1.113 105 H CA 0.039 56.113 56.048 0.045 0.000 1.422 105 H CB 0.747 30.526 29.762 0.028 0.000 1.443 105 H HN 0.493 nan 8.280 nan 0.000 0.591 106 I N -0.234 120.405 120.570 0.116 0.000 2.525 106 I HA 0.504 4.675 4.170 0.001 0.000 0.301 106 I C -0.595 175.425 176.117 -0.162 0.000 0.992 106 I CA -0.893 60.389 61.300 -0.029 0.000 1.162 106 I CB 1.535 39.563 38.000 0.047 0.000 1.332 106 I HN 0.327 nan 8.210 nan 0.000 0.458 107 I N 6.353 126.697 120.570 -0.376 0.000 2.410 107 I HA 0.478 4.648 4.170 0.001 0.000 0.286 107 I C -0.367 175.438 176.117 -0.519 0.000 1.009 107 I CA -0.909 60.193 61.300 -0.331 0.000 1.111 107 I CB 1.821 39.684 38.000 -0.228 0.000 1.262 107 I HN 0.582 nan 8.210 nan 0.000 0.443 108 V N 2.765 122.488 119.914 -0.318 0.000 2.960 108 V HA 0.954 5.074 4.120 0.001 0.000 0.315 108 V C -0.100 175.929 176.094 -0.107 0.000 1.087 108 V CA -0.678 61.450 62.300 -0.286 0.000 0.982 108 V CB 1.781 33.447 31.823 -0.261 0.000 1.039 108 V HN 0.727 nan 8.190 nan 0.000 0.437 109 A N 1.724 124.522 122.820 -0.037 0.000 2.312 109 A HA 0.805 5.126 4.320 0.001 0.000 0.326 109 A C -0.167 177.362 177.584 -0.092 0.000 1.172 109 A CA -0.377 51.683 52.037 0.038 0.000 0.821 109 A CB 0.710 19.806 19.000 0.160 0.000 1.166 109 A HN 1.183 nan 8.150 nan 0.000 0.493 110 c N 0.965 119.477 118.600 -0.146 0.000 2.614 110 c HA 0.869 5.439 4.570 0.001 0.000 0.320 110 c C 0.135 173.977 174.090 -0.414 0.000 1.200 110 c CA -0.447 55.578 56.329 -0.506 0.000 1.700 110 c CB 1.078 42.912 42.510 -1.127 0.000 2.275 110 c HN 0.984 nan 8.230 nan 0.000 0.492 111 E N -0.258 119.729 120.200 -0.356 0.000 2.412 111 E HA 0.619 4.969 4.350 0.001 0.000 0.279 111 E C -0.278 176.366 176.600 0.074 0.000 0.984 111 E CA -0.095 56.304 56.400 -0.003 0.000 0.788 111 E CB 2.399 32.112 29.700 0.023 0.000 1.277 111 E HN 1.305 nan 8.360 nan 0.000 0.455 112 G N 1.137 110.066 108.800 0.215 0.000 2.434 112 G HA2 -0.128 3.832 3.960 0.001 0.000 0.671 112 G HA3 -0.128 3.832 3.960 0.001 0.000 0.671 112 G C -1.414 173.572 174.900 0.143 0.000 1.280 112 G CA -0.905 44.267 45.100 0.121 0.000 0.975 112 G HN 0.526 nan 8.290 nan 0.000 0.510 113 N N 1.634 120.378 118.700 0.074 0.000 2.531 113 N HA 0.577 5.318 4.740 0.001 0.000 0.268 113 N C -2.372 173.157 175.510 0.032 0.000 1.023 113 N CA -1.047 52.032 53.050 0.048 0.000 0.896 113 N CB 1.614 40.114 38.487 0.022 0.000 1.233 113 N HN 0.599 nan 8.380 nan 0.000 0.512 114 P HA 0.028 nan 4.420 nan 0.000 0.272 114 P C -1.230 176.121 177.300 0.086 0.000 1.240 114 P CA -0.214 62.910 63.100 0.041 0.000 0.791 114 P CB 0.469 32.179 31.700 0.018 0.000 0.978 115 Y N 1.823 122.079 120.300 -0.073 0.000 2.477 115 Y HA 0.413 4.964 4.550 0.001 0.000 0.349 115 Y C -0.125 175.692 175.900 -0.138 0.000 0.977 115 Y CA -0.789 57.252 58.100 -0.098 0.000 1.214 115 Y CB -0.018 38.370 38.460 -0.119 0.000 1.124 115 Y HN 0.181 nan 8.280 nan 0.000 0.521 116 V N 4.167 123.933 119.914 -0.248 0.000 3.074 116 V HA 0.764 4.885 4.120 0.001 0.000 0.314 116 V C -2.919 172.905 176.094 -0.450 0.000 1.117 116 V CA -3.355 58.760 62.300 -0.308 0.000 1.014 116 V CB 1.939 33.655 31.823 -0.178 0.000 1.057 116 V HN 0.508 nan 8.190 nan 0.000 0.438 117 P HA 0.266 nan 4.420 nan 0.000 0.271 117 P C 0.464 177.344 177.300 -0.699 0.000 1.220 117 P CA 0.210 62.834 63.100 -0.792 0.000 0.768 117 P CB 1.045 31.900 31.700 -1.408 0.000 0.848 118 V N -0.188 119.531 119.914 -0.326 0.000 3.432 118 V HA 0.381 4.501 4.120 0.001 0.000 0.298 118 V C -0.019 176.255 176.094 0.300 0.000 1.464 118 V CA 0.289 62.594 62.300 0.008 0.000 1.046 118 V CB -0.846 30.985 31.823 0.014 0.000 0.887 118 V HN 0.590 nan 8.190 nan 0.000 0.441 119 H N -0.396 118.782 119.070 0.180 0.000 3.086 119 H HA 0.535 5.092 4.556 0.000 0.000 0.353 119 H C -1.948 173.511 175.328 0.218 0.000 1.134 119 H CA -0.954 55.236 56.048 0.236 0.000 1.248 119 H CB 1.700 31.519 29.762 0.095 0.000 1.878 119 H HN 0.107 nan 8.280 nan 0.000 0.527 120 F N 4.566 124.166 119.950 -0.584 0.000 2.413 120 F HA 0.198 4.725 4.527 0.001 0.000 0.359 120 F C 0.573 175.841 175.800 -0.886 0.000 1.122 120 F CA 0.063 57.640 58.000 -0.706 0.000 1.160 120 F CB 0.730 39.077 39.000 -1.088 0.000 1.146 120 F HN 0.804 nan 8.300 nan 0.000 0.514 121 D N 3.454 123.316 120.400 -0.898 0.000 2.269 121 D HA 0.408 5.049 4.640 0.001 0.000 0.220 121 D C -0.503 175.682 176.300 -0.190 0.000 0.962 121 D CA 1.037 54.803 54.000 -0.390 0.000 0.884 121 D CB 0.479 41.182 40.800 -0.161 0.000 1.023 121 D HN 0.562 nan 8.370 nan 0.000 0.484 122 A N -0.863 121.756 122.820 -0.334 0.000 2.581 122 A HA 0.518 4.838 4.320 0.001 0.000 0.294 122 A C -1.216 176.355 177.584 -0.022 0.000 1.035 122 A CA -0.353 51.674 52.037 -0.016 0.000 0.684 122 A CB 0.611 19.596 19.000 -0.023 0.000 1.282 122 A HN 0.149 nan 8.150 nan 0.000 0.417 123 S N 0.275 116.092 115.700 0.195 0.000 2.501 123 S HA 0.874 5.344 4.470 0.001 0.000 0.301 123 S C 0.081 174.754 174.600 0.122 0.000 1.096 123 S CA 0.047 58.359 58.200 0.186 0.000 1.063 123 S CB 1.144 64.511 63.200 0.279 0.000 1.042 123 S HN 2.296 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.990 119.914 0.127 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.370 62.300 0.117 0.000 1.235 124 V CB 0.000 31.857 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556