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 2g8r_1_B 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 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.620 121.828 120.200 0.013 0.000 2.344 2 E HA 0.066 4.449 4.350 0.056 0.000 0.270 2 E C -0.427 176.183 176.600 0.016 0.000 1.021 2 E CA -0.168 56.241 56.400 0.015 0.000 0.887 2 E CB 0.744 30.453 29.700 0.015 0.000 0.997 2 E HN 0.519 nan 8.360 nan 0.000 0.429 3 T N 1.311 115.874 114.554 0.016 0.000 2.868 3 T HA 0.295 4.679 4.350 0.056 0.000 0.292 3 T C 1.225 175.932 174.700 0.012 0.000 1.028 3 T CA -0.188 61.919 62.100 0.012 0.000 1.059 3 T CB 1.597 70.471 68.868 0.010 0.000 0.991 3 T HN 0.500 nan 8.240 nan 0.000 0.531 4 A N 1.939 124.755 122.820 -0.006 0.000 1.908 4 A HA 0.110 4.464 4.320 0.056 0.000 0.218 4 A C 2.682 180.261 177.584 -0.008 0.000 1.181 4 A CA 2.012 54.029 52.037 -0.034 0.000 0.627 4 A CB -1.579 17.362 19.000 -0.099 0.000 0.818 4 A HN 1.299 nan 8.150 nan 0.000 0.445 5 A N -0.240 122.572 122.820 -0.012 0.000 1.902 5 A HA 0.132 4.486 4.320 0.056 0.000 0.217 5 A C 2.517 180.163 177.584 0.104 0.000 1.181 5 A CA 2.246 54.295 52.037 0.019 0.000 0.623 5 A CB -1.032 17.959 19.000 -0.016 0.000 0.818 5 A HN 1.106 nan 8.150 nan 0.000 0.443 6 A N -0.324 122.535 122.820 0.066 0.000 1.930 6 A HA -0.142 4.211 4.320 0.056 0.000 0.217 6 A C 2.118 179.745 177.584 0.072 0.000 1.175 6 A CA 1.979 54.056 52.037 0.067 0.000 0.627 6 A CB -0.446 18.576 19.000 0.038 0.000 0.815 6 A HN 0.573 nan 8.150 nan 0.000 0.443 7 K N -1.346 119.094 120.400 0.067 0.000 2.063 7 K HA -0.185 4.169 4.320 0.056 0.000 0.208 7 K C 1.781 178.425 176.600 0.072 0.000 1.048 7 K CA 1.738 58.055 56.287 0.050 0.000 0.928 7 K CB -0.376 32.153 32.500 0.048 0.000 0.713 7 K HN 0.387 nan 8.250 nan 0.000 0.442 8 F N 2.180 122.141 119.950 0.019 0.000 2.095 8 F HA -0.206 4.349 4.527 0.046 0.000 0.298 8 F C 1.827 177.677 175.800 0.083 0.000 1.104 8 F CA 1.912 59.973 58.000 0.102 0.000 1.232 8 F CB -0.026 39.017 39.000 0.072 0.000 0.987 8 F HN 0.159 nan 8.300 nan 0.000 0.475 9 E N -0.267 120.037 120.200 0.173 0.000 2.106 9 E HA -0.243 4.140 4.350 0.056 0.000 0.192 9 E C 2.313 178.896 176.600 -0.028 0.000 0.984 9 E CA 1.080 57.530 56.400 0.083 0.000 0.806 9 E CB -0.264 29.514 29.700 0.130 0.000 0.750 9 E HN 0.419 nan 8.360 nan 0.000 0.458 10 R N 1.007 121.485 120.500 -0.037 0.000 2.073 10 R HA -0.134 4.240 4.340 0.056 0.000 0.229 10 R C 2.093 178.327 176.300 -0.110 0.000 1.120 10 R CA 1.420 57.491 56.100 -0.049 0.000 0.967 10 R CB 0.106 30.384 30.300 -0.038 0.000 0.862 10 R HN 0.168 nan 8.270 nan 0.000 0.436 11 Q N -1.445 118.173 119.800 -0.304 0.000 2.269 11 Q HA -0.061 4.313 4.340 0.056 0.000 0.201 11 Q C 0.874 176.266 176.000 -1.013 0.000 0.946 11 Q CA 0.799 56.209 55.803 -0.654 0.000 0.877 11 Q CB 0.466 28.674 28.738 -0.883 0.000 0.963 11 Q HN 0.571 nan 8.270 nan 0.000 0.472 12 H N -2.018 116.767 119.070 -0.475 0.000 3.440 12 H HA 0.257 4.852 4.556 0.064 0.000 0.259 12 H C 0.053 175.187 175.328 -0.323 0.000 1.120 12 H CA -0.010 55.643 56.048 -0.658 0.000 1.191 12 H CB 0.950 30.055 29.762 -1.096 0.000 1.537 12 H HN 0.082 nan 8.280 nan 0.000 0.547 13 M N 1.509 121.074 119.600 -0.059 0.000 2.180 13 M HA 0.224 4.738 4.480 0.056 0.000 0.350 13 M C -0.559 175.815 176.300 0.123 0.000 1.125 13 M CA -0.225 55.108 55.300 0.055 0.000 1.031 13 M CB 1.552 34.195 32.600 0.072 0.000 1.623 13 M HN -0.030 nan 8.290 nan 0.000 0.451 14 D N 1.266 121.748 120.400 0.137 0.000 2.429 14 D HA 0.306 4.980 4.640 0.056 0.000 0.255 14 D C -0.023 176.406 176.300 0.214 0.000 1.257 14 D CA -0.038 54.056 54.000 0.156 0.000 0.890 14 D CB 0.846 41.761 40.800 0.191 0.000 1.267 14 D HN 0.423 nan 8.370 nan 0.000 0.521 15 S N 0.034 115.811 115.700 0.128 0.000 2.607 15 S HA -0.083 4.421 4.470 0.056 0.000 0.224 15 S C 1.996 176.644 174.600 0.079 0.000 0.969 15 S CA 0.654 58.920 58.200 0.109 0.000 0.927 15 S CB 0.101 63.349 63.200 0.080 0.000 0.772 15 S HN 0.583 nan 8.310 nan 0.000 0.533 16 S N 0.679 116.419 115.700 0.067 0.000 2.383 16 S HA -0.017 4.487 4.470 0.056 0.000 0.227 16 S C 0.953 175.556 174.600 0.004 0.000 1.026 16 S CA 0.817 59.033 58.200 0.027 0.000 0.981 16 S CB -0.223 62.984 63.200 0.012 0.000 0.818 16 S HN 0.347 nan 8.310 nan 0.000 0.472 17 T N -0.107 114.438 114.554 -0.016 0.000 2.893 17 T HA 0.502 4.885 4.350 0.056 0.000 0.291 17 T C 0.646 175.250 174.700 -0.161 0.000 1.028 17 T CA -0.169 61.870 62.100 -0.101 0.000 0.995 17 T CB 1.861 70.641 68.868 -0.147 0.000 1.051 17 T HN 0.132 nan 8.240 nan 0.000 0.470 18 S N 2.270 117.891 115.700 -0.131 0.000 2.402 18 S HA 0.346 4.850 4.470 0.056 0.000 0.229 18 S C 0.674 175.162 174.600 -0.186 0.000 1.021 18 S CA 1.073 59.213 58.200 -0.100 0.000 0.974 18 S CB -0.327 62.837 63.200 -0.060 0.000 0.800 18 S HN 1.001 nan 8.310 nan 0.000 0.484 19 A N -0.417 122.206 122.820 -0.328 0.000 2.602 19 A HA 0.783 5.137 4.320 0.056 0.000 0.290 19 A C -0.583 176.662 177.584 -0.564 0.000 1.114 19 A CA -0.296 51.504 52.037 -0.396 0.000 0.683 19 A CB 0.543 19.433 19.000 -0.184 0.000 1.281 19 A HN 0.686 nan 8.150 nan 0.000 0.416 20 A N 0.660 123.125 122.820 -0.591 0.000 2.548 20 A HA 0.445 4.798 4.320 0.056 0.000 0.247 20 A C 1.475 178.894 177.584 -0.275 0.000 1.067 20 A CA 0.736 52.331 52.037 -0.737 0.000 0.757 20 A CB -0.105 18.471 19.000 -0.706 0.000 0.996 20 A HN 1.804 nan 8.150 nan 0.000 0.504 21 S N 1.981 117.645 115.700 -0.060 0.000 2.365 21 S HA -0.099 4.404 4.470 0.056 0.000 0.221 21 S C 1.202 175.811 174.600 0.015 0.000 1.037 21 S CA 1.951 60.162 58.200 0.018 0.000 1.060 21 S CB -0.372 62.883 63.200 0.091 0.000 0.974 21 S HN 1.546 nan 8.310 nan 0.000 0.427 22 S N -0.702 115.038 115.700 0.067 0.000 2.851 22 S HA 0.489 4.992 4.470 0.056 0.000 0.313 22 S C 0.689 175.333 174.600 0.073 0.000 1.163 22 S CA 0.038 58.267 58.200 0.048 0.000 0.850 22 S CB 1.079 64.303 63.200 0.040 0.000 1.245 22 S HN 0.489 nan 8.310 nan 0.000 0.558 23 S N -0.162 115.572 115.700 0.058 0.000 2.603 23 S HA 0.037 4.541 4.470 0.056 0.000 0.229 23 S C 0.857 175.512 174.600 0.092 0.000 0.972 23 S CA 0.584 58.826 58.200 0.070 0.000 0.935 23 S CB -0.826 62.403 63.200 0.049 0.000 0.769 23 S HN 0.686 nan 8.310 nan 0.000 0.536 24 N N -0.232 118.522 118.700 0.090 0.000 2.230 24 N HA 0.065 4.838 4.740 0.056 0.000 0.202 24 N C 0.860 176.420 175.510 0.083 0.000 1.119 24 N CA -0.161 52.936 53.050 0.078 0.000 0.851 24 N CB -0.002 38.510 38.487 0.041 0.000 0.990 24 N HN 0.553 nan 8.380 nan 0.000 0.497 25 Y N 1.118 121.413 120.300 -0.008 0.000 2.081 25 Y HA -0.321 4.260 4.550 0.052 0.000 0.280 25 Y C 2.434 178.301 175.900 -0.055 0.000 1.163 25 Y CA 1.946 60.021 58.100 -0.042 0.000 1.135 25 Y CB -0.456 37.983 38.460 -0.036 0.000 0.970 25 Y HN 0.114 nan 8.280 nan 0.000 0.498 26 c N 0.887 119.568 118.600 0.136 0.000 2.446 26 c HA -0.172 4.432 4.570 0.056 0.000 0.277 26 c C 2.485 176.512 174.090 -0.105 0.000 1.275 26 c CA 1.170 57.506 56.329 0.012 0.000 1.727 26 c CB -1.397 41.203 42.510 0.150 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.486 27 N N 0.968 119.695 118.700 0.045 0.000 2.061 27 N HA -0.166 4.608 4.740 0.056 0.000 0.193 27 N C 1.765 177.252 175.510 -0.039 0.000 1.030 27 N CA 1.520 54.621 53.050 0.086 0.000 0.856 27 N CB -0.555 37.993 38.487 0.100 0.000 1.023 27 N HN 0.671 nan 8.380 nan 0.000 0.424 28 Q N -0.565 119.162 119.800 -0.123 0.000 2.083 28 Q HA 0.100 4.474 4.340 0.056 0.000 0.198 28 Q C 1.952 177.792 176.000 -0.267 0.000 0.969 28 Q CA 0.772 56.472 55.803 -0.172 0.000 0.838 28 Q CB 0.015 28.644 28.738 -0.181 0.000 0.900 28 Q HN 0.285 nan 8.270 nan 0.000 0.436 29 M N -0.149 119.181 119.600 -0.450 0.000 2.156 29 M HA -0.063 4.451 4.480 0.056 0.000 0.264 29 M C 2.058 178.175 176.300 -0.305 0.000 1.067 29 M CA 1.226 56.172 55.300 -0.591 0.000 1.131 29 M CB -0.474 31.410 32.600 -1.194 0.000 1.368 29 M HN 0.312 nan 8.290 nan 0.000 0.416 30 M N -0.178 119.290 119.600 -0.220 0.000 2.159 30 M HA -0.183 4.330 4.480 0.056 0.000 0.263 30 M C 2.051 178.308 176.300 -0.072 0.000 1.063 30 M CA 1.448 56.656 55.300 -0.152 0.000 1.110 30 M CB -1.276 31.035 32.600 -0.482 0.000 1.374 30 M HN 0.267 nan 8.290 nan 0.000 0.411 31 K N 0.173 120.531 120.400 -0.070 0.000 2.001 31 K HA -0.085 4.269 4.320 0.056 0.000 0.208 31 K C 2.052 178.621 176.600 -0.051 0.000 1.048 31 K CA 1.724 57.992 56.287 -0.032 0.000 0.932 31 K CB 0.091 32.573 32.500 -0.030 0.000 0.715 31 K HN 0.139 nan 8.250 nan 0.000 0.437 32 S N 0.682 116.324 115.700 -0.097 0.000 2.419 32 S HA -0.033 4.471 4.470 0.056 0.000 0.233 32 S C 1.419 175.975 174.600 -0.074 0.000 1.016 32 S CA 0.895 59.037 58.200 -0.097 0.000 0.974 32 S CB -0.077 63.035 63.200 -0.147 0.000 0.786 32 S HN 0.273 nan 8.310 nan 0.000 0.492 33 R N 1.450 121.912 120.500 -0.063 0.000 2.356 33 R HA 0.255 4.629 4.340 0.056 0.000 0.234 33 R C -0.124 176.164 176.300 -0.020 0.000 0.929 33 R CA -0.129 55.955 56.100 -0.027 0.000 1.084 33 R CB -0.835 29.488 30.300 0.038 0.000 1.105 33 R HN 0.268 nan 8.270 nan 0.000 0.515 34 N N 0.430 119.121 118.700 -0.015 0.000 2.747 34 N HA -0.167 4.607 4.740 0.056 0.000 0.249 34 N C 0.197 175.712 175.510 0.008 0.000 1.107 34 N CA 0.627 53.678 53.050 0.001 0.000 0.707 34 N CB -1.541 36.945 38.487 -0.002 0.000 1.054 34 N HN 0.304 nan 8.380 nan 0.000 0.555 35 L N -0.460 120.766 121.223 0.006 0.000 2.628 35 L HA 0.150 4.524 4.340 0.056 0.000 0.229 35 L C 1.562 178.478 176.870 0.077 0.000 1.137 35 L CA 1.084 55.929 54.840 0.009 0.000 0.909 35 L CB 0.064 42.097 42.059 -0.043 0.000 1.137 35 L HN 0.294 nan 8.230 nan 0.000 0.470 36 T N -5.435 109.183 114.554 0.107 0.000 3.170 36 T HA 0.084 4.467 4.350 0.056 0.000 0.288 36 T C 1.302 176.141 174.700 0.233 0.000 0.992 36 T CA -0.390 61.827 62.100 0.196 0.000 0.909 36 T CB 0.473 69.469 68.868 0.213 0.000 1.133 36 T HN 0.067 nan 8.240 nan 0.000 0.530 37 K N 1.656 122.148 120.400 0.153 0.000 1.985 37 K HA -0.118 4.236 4.320 0.056 0.000 0.210 37 K C 1.279 178.021 176.600 0.237 0.000 1.047 37 K CA 2.186 58.566 56.287 0.155 0.000 0.932 37 K CB -0.010 32.537 32.500 0.078 0.000 0.716 37 K HN 0.236 nan 8.250 nan 0.000 0.439 38 D N -0.353 120.100 120.400 0.089 0.000 2.380 38 D HA 0.035 4.708 4.640 0.056 0.000 0.212 38 D C 0.260 176.229 176.300 -0.551 0.000 1.021 38 D CA 0.335 54.283 54.000 -0.086 0.000 0.884 38 D CB 0.595 41.350 40.800 -0.074 0.000 1.001 38 D HN 0.338 nan 8.370 nan 0.000 0.506 39 R N -0.939 119.359 120.500 -0.337 0.000 2.752 39 R HA 0.536 4.910 4.340 0.056 0.000 0.271 39 R C -1.262 175.050 176.300 0.019 0.000 1.026 39 R CA -0.742 55.123 56.100 -0.390 0.000 0.901 39 R CB 0.675 30.832 30.300 -0.238 0.000 1.243 39 R HN -0.216 nan 8.270 nan 0.000 0.463 40 c N 1.788 120.452 118.600 0.107 0.000 2.442 40 c HA 0.265 4.869 4.570 0.056 0.000 0.362 40 c C 0.450 174.633 174.090 0.154 0.000 1.242 40 c CA -0.412 56.033 56.329 0.194 0.000 1.741 40 c CB -0.374 42.206 42.510 0.116 0.000 2.378 40 c HN 0.719 nan 8.230 nan 0.000 0.549 41 K N 4.854 125.371 120.400 0.194 0.000 2.419 41 K HA 0.059 4.413 4.320 0.056 0.000 0.282 41 K C -1.627 175.112 176.600 0.232 0.000 1.056 41 K CA -0.686 55.685 56.287 0.141 0.000 1.035 41 K CB 0.701 33.243 32.500 0.070 0.000 0.921 41 K HN 0.365 nan 8.250 nan 0.000 0.472 42 P HA -0.107 nan 4.420 nan 0.000 0.217 42 P C -0.599 176.824 177.300 0.204 0.000 1.151 42 P CA 0.569 63.756 63.100 0.145 0.000 0.828 42 P CB 0.352 32.091 31.700 0.066 0.000 0.788 43 V N -0.642 119.353 119.914 0.136 0.000 2.686 43 V HA 0.522 4.675 4.120 0.056 0.000 0.306 43 V C -0.760 175.344 176.094 0.017 0.000 1.065 43 V CA -0.593 61.764 62.300 0.096 0.000 0.894 43 V CB 1.890 33.756 31.823 0.072 0.000 1.004 43 V HN -0.064 nan 8.190 nan 0.000 0.424 44 N N 1.220 119.883 118.700 -0.062 0.000 2.431 44 N HA 0.544 5.318 4.740 0.056 0.000 0.275 44 N C -1.186 174.114 175.510 -0.351 0.000 1.091 44 N CA -0.278 52.631 53.050 -0.234 0.000 0.922 44 N CB 2.317 40.562 38.487 -0.403 0.000 1.666 44 N HN 0.641 nan 8.380 nan 0.000 0.484 45 T N 2.684 116.955 114.554 -0.472 0.000 2.794 45 T HA 0.508 4.892 4.350 0.056 0.000 0.280 45 T C -0.895 173.357 174.700 -0.745 0.000 0.987 45 T CA -0.108 61.649 62.100 -0.571 0.000 0.993 45 T CB 0.151 68.556 68.868 -0.772 0.000 0.939 45 T HN 0.234 nan 8.240 nan 0.000 0.449 46 F N 1.710 121.490 119.950 -0.285 0.000 2.443 46 F HA 0.561 5.130 4.527 0.071 0.000 0.335 46 F C 0.078 175.584 175.800 -0.489 0.000 1.104 46 F CA -1.064 56.749 58.000 -0.311 0.000 1.013 46 F CB 1.396 40.321 39.000 -0.125 0.000 1.136 46 F HN 0.176 nan 8.300 nan 0.000 0.470 47 V N 3.394 123.182 119.914 -0.210 0.000 2.398 47 V HA 0.249 4.403 4.120 0.056 0.000 0.286 47 V C -0.277 175.699 176.094 -0.196 0.000 1.026 47 V CA -0.827 61.351 62.300 -0.204 0.000 0.868 47 V CB 1.023 32.853 31.823 0.011 0.000 0.982 47 V HN 0.621 nan 8.190 nan 0.000 0.443 48 H N 3.925 123.035 119.070 0.067 0.000 2.483 48 H HA 0.525 5.118 4.556 0.062 0.000 0.224 48 H C -0.168 175.184 175.328 0.041 0.000 1.690 48 H CA -0.255 55.818 56.048 0.041 0.000 1.217 48 H CB 0.273 30.033 29.762 -0.003 0.000 1.619 48 H HN 0.628 nan 8.280 nan 0.000 0.528 49 E N 0.554 120.834 120.200 0.133 0.000 2.445 49 E HA 0.232 4.615 4.350 0.056 0.000 0.273 49 E C 0.009 176.666 176.600 0.096 0.000 0.961 49 E CA -0.829 55.632 56.400 0.103 0.000 0.807 49 E CB 1.756 31.510 29.700 0.089 0.000 1.362 49 E HN 0.347 nan 8.360 nan 0.000 0.453 50 S N 0.130 115.876 115.700 0.077 0.000 2.573 50 S HA 0.005 4.509 4.470 0.056 0.000 0.277 50 S C 1.223 175.871 174.600 0.079 0.000 1.346 50 S CA -0.494 57.748 58.200 0.069 0.000 1.034 50 S CB 0.530 63.761 63.200 0.052 0.000 0.879 50 S HN 0.529 nan 8.310 nan 0.000 0.528 51 L N 2.785 124.055 121.223 0.078 0.000 2.043 51 L HA -0.031 4.342 4.340 0.056 0.000 0.212 51 L C 2.615 179.524 176.870 0.064 0.000 1.075 51 L CA 2.456 57.349 54.840 0.088 0.000 0.752 51 L CB -1.628 40.479 42.059 0.080 0.000 0.891 51 L HN 0.971 nan 8.230 nan 0.000 0.432 52 A N -0.911 121.937 122.820 0.046 0.000 1.908 52 A HA -0.247 4.106 4.320 0.056 0.000 0.218 52 A C 2.016 179.617 177.584 0.028 0.000 1.181 52 A CA 2.007 54.062 52.037 0.030 0.000 0.627 52 A CB -0.879 18.137 19.000 0.027 0.000 0.818 52 A HN 0.523 nan 8.150 nan 0.000 0.445 53 D N -0.550 119.874 120.400 0.041 0.000 2.144 53 D HA -0.077 4.597 4.640 0.056 0.000 0.200 53 D C 2.027 178.351 176.300 0.039 0.000 0.978 53 D CA 1.304 55.328 54.000 0.041 0.000 0.833 53 D CB -0.258 40.574 40.800 0.052 0.000 0.961 53 D HN 0.233 nan 8.370 nan 0.000 0.470 54 V N 0.652 120.604 119.914 0.064 0.000 2.379 54 V HA -0.206 3.948 4.120 0.056 0.000 0.245 54 V C 2.362 178.456 176.094 0.001 0.000 1.044 54 V CA 1.384 63.732 62.300 0.080 0.000 1.036 54 V CB -0.516 31.419 31.823 0.187 0.000 0.664 54 V HN 0.187 nan 8.190 nan 0.000 0.453 55 Q N 0.173 119.964 119.800 -0.014 0.000 2.181 55 Q HA -0.173 4.200 4.340 0.056 0.000 0.205 55 Q C 2.343 178.282 176.000 -0.102 0.000 0.980 55 Q CA 1.655 57.409 55.803 -0.081 0.000 0.862 55 Q CB -0.430 28.279 28.738 -0.048 0.000 0.905 55 Q HN 0.671 nan 8.270 nan 0.000 0.429 56 A N 0.440 123.223 122.820 -0.062 0.000 2.070 56 A HA -0.105 4.249 4.320 0.056 0.000 0.220 56 A C 2.225 179.733 177.584 -0.128 0.000 1.159 56 A CA 0.907 52.902 52.037 -0.071 0.000 0.656 56 A CB -0.433 18.552 19.000 -0.025 0.000 0.800 56 A HN 0.215 nan 8.150 nan 0.000 0.453 57 V N -0.905 118.929 119.914 -0.133 0.000 2.568 57 V HA -0.311 3.843 4.120 0.056 0.000 0.253 57 V C 2.315 178.235 176.094 -0.290 0.000 1.072 57 V CA 1.781 63.979 62.300 -0.169 0.000 1.084 57 V CB -1.244 30.524 31.823 -0.091 0.000 0.676 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N -0.134 118.232 118.600 -0.389 0.000 2.430 58 c HA -0.034 4.570 4.570 0.056 0.000 0.288 58 c C 2.349 175.966 174.090 -0.788 0.000 1.448 58 c CA 0.995 56.878 56.329 -0.743 0.000 1.784 58 c CB -1.298 40.890 42.510 -0.537 0.000 1.776 58 c HN 0.555 nan 8.230 nan 0.000 0.547 59 S N -0.509 114.951 115.700 -0.400 0.000 2.602 59 S HA 0.131 4.634 4.470 0.056 0.000 0.240 59 S C 0.759 175.270 174.600 -0.149 0.000 0.992 59 S CA -0.145 57.924 58.200 -0.219 0.000 0.971 59 S CB 0.203 63.345 63.200 -0.096 0.000 0.855 59 S HN 0.689 nan 8.310 nan 0.000 0.481 60 Q N 1.309 120.958 119.800 -0.253 0.000 3.071 60 Q HA 0.353 4.726 4.340 0.056 0.000 0.204 60 Q C 0.085 175.992 176.000 -0.154 0.000 1.165 60 Q CA -0.660 54.829 55.803 -0.524 0.000 0.372 60 Q CB 0.297 28.425 28.738 -1.017 0.000 5.650 60 Q HN 0.041 nan 8.270 nan 0.000 0.309 61 K N 2.542 122.805 120.400 -0.227 0.000 2.292 61 K HA 0.069 4.422 4.320 0.056 0.000 0.290 61 K C -0.595 176.039 176.600 0.057 0.000 1.083 61 K CA 0.004 56.335 56.287 0.073 0.000 0.918 61 K CB 0.078 32.653 32.500 0.124 0.000 1.089 61 K HN 0.398 nan 8.250 nan 0.000 0.473 62 N N 3.734 122.460 118.700 0.042 0.000 2.454 62 N HA 0.031 4.805 4.740 0.056 0.000 0.260 62 N C -0.654 174.727 175.510 -0.215 0.000 1.218 62 N CA -0.106 52.782 53.050 -0.269 0.000 0.904 62 N CB 0.655 39.041 38.487 -0.169 0.000 1.065 62 N HN 0.353 nan 8.380 nan 0.000 0.462 63 V N 0.210 119.944 119.914 -0.302 0.000 3.159 63 V HA 0.782 4.935 4.120 0.056 0.000 0.308 63 V C -0.117 175.859 176.094 -0.196 0.000 1.190 63 V CA -1.219 60.969 62.300 -0.187 0.000 1.037 63 V CB 0.941 32.680 31.823 -0.140 0.000 1.060 63 V HN 0.725 nan 8.190 nan 0.000 0.437 64 A N 0.881 123.622 122.820 -0.132 0.000 2.445 64 A HA 0.556 4.910 4.320 0.056 0.000 0.242 64 A C 0.471 177.986 177.584 -0.116 0.000 1.075 64 A CA 0.062 52.030 52.037 -0.114 0.000 0.777 64 A CB -0.170 18.782 19.000 -0.080 0.000 1.013 64 A HN 1.239 nan 8.150 nan 0.000 0.493 65 c N 1.064 119.599 118.600 -0.107 0.000 2.422 65 c HA 0.309 4.912 4.570 0.056 0.000 0.364 65 c C 2.231 176.272 174.090 -0.082 0.000 1.251 65 c CA -0.393 55.876 56.329 -0.100 0.000 2.441 65 c CB 0.781 43.235 42.510 -0.093 0.000 2.393 65 c HN 1.115 nan 8.230 nan 0.000 0.606 66 K N 1.579 121.932 120.400 -0.079 0.000 2.113 66 K HA -0.202 4.152 4.320 0.056 0.000 0.208 66 K C 1.473 178.038 176.600 -0.058 0.000 1.047 66 K CA 2.389 58.638 56.287 -0.063 0.000 0.928 66 K CB -0.207 32.259 32.500 -0.057 0.000 0.716 66 K HN 0.835 nan 8.250 nan 0.000 0.446 67 N N -0.599 118.060 118.700 -0.069 0.000 2.521 67 N HA 0.003 4.777 4.740 0.056 0.000 0.188 67 N C 0.995 176.475 175.510 -0.051 0.000 1.146 67 N CA 1.082 54.095 53.050 -0.061 0.000 0.893 67 N CB 0.304 38.745 38.487 -0.078 0.000 0.975 67 N HN 0.404 nan 8.380 nan 0.000 0.451 68 G N -0.961 107.808 108.800 -0.052 0.000 2.195 68 G HA2 -0.316 3.678 3.960 0.056 0.000 0.246 68 G HA3 -0.316 3.678 3.960 0.056 0.000 0.246 68 G C -0.134 174.739 174.900 -0.045 0.000 0.984 68 G CA 0.235 45.307 45.100 -0.045 0.000 0.633 68 G HN 0.518 nan 8.290 nan 0.000 0.525 69 Q N 0.161 119.932 119.800 -0.048 0.000 2.443 69 Q HA 0.505 4.878 4.340 0.056 0.000 0.232 69 Q C 1.297 177.261 176.000 -0.061 0.000 1.026 69 Q CA 0.734 56.512 55.803 -0.042 0.000 0.924 69 Q CB 0.599 29.320 28.738 -0.029 0.000 1.256 69 Q HN 0.472 nan 8.270 nan 0.000 0.519 70 T N -2.331 112.188 114.554 -0.058 0.000 3.266 70 T HA 0.098 4.481 4.350 0.056 0.000 0.278 70 T C 0.172 174.793 174.700 -0.132 0.000 1.010 70 T CA -0.568 61.474 62.100 -0.097 0.000 0.909 70 T CB -0.212 68.610 68.868 -0.078 0.000 1.122 70 T HN 0.616 nan 8.240 nan 0.000 0.536 71 N N 0.409 119.056 118.700 -0.088 0.000 2.320 71 N HA 0.150 4.923 4.740 0.056 0.000 0.237 71 N C -0.356 175.066 175.510 -0.147 0.000 1.129 71 N CA -0.423 52.605 53.050 -0.037 0.000 0.854 71 N CB -0.645 37.909 38.487 0.112 0.000 1.083 71 N HN 0.305 nan 8.380 nan 0.000 0.504 72 c N 0.529 118.924 118.600 -0.342 0.000 2.365 72 c HA 0.585 5.189 4.570 0.056 0.000 0.349 72 c C -0.676 173.012 174.090 -0.671 0.000 1.191 72 c CA -0.367 55.773 56.329 -0.314 0.000 2.114 72 c CB -0.204 42.188 42.510 -0.197 0.000 2.367 72 c HN 0.418 nan 8.230 nan 0.000 0.530 73 Y N 0.760 120.992 120.300 -0.114 0.000 2.421 73 Y HA 0.425 5.008 4.550 0.054 0.000 0.339 73 Y C -0.026 175.789 175.900 -0.141 0.000 0.996 73 Y CA -0.434 57.593 58.100 -0.122 0.000 1.046 73 Y CB 1.077 39.457 38.460 -0.134 0.000 1.226 73 Y HN 0.571 nan 8.280 nan 0.000 0.445 74 Q N 2.433 122.226 119.800 -0.012 0.000 2.257 74 Q HA 0.420 4.794 4.340 0.056 0.000 0.255 74 Q C -0.447 175.522 176.000 -0.052 0.000 0.920 74 Q CA -0.703 55.078 55.803 -0.036 0.000 0.927 74 Q CB 1.404 30.112 28.738 -0.050 0.000 1.229 74 Q HN 0.844 nan 8.270 nan 0.000 0.433 75 S N 3.284 118.990 115.700 0.010 0.000 2.549 75 S HA 0.040 4.544 4.470 0.056 0.000 0.283 75 S C 0.548 175.260 174.600 0.186 0.000 1.320 75 S CA -0.347 57.867 58.200 0.024 0.000 1.058 75 S CB 0.309 63.563 63.200 0.090 0.000 0.882 75 S HN 0.620 nan 8.310 nan 0.000 0.498 76 Y N 2.316 122.710 120.300 0.157 0.000 2.200 76 Y HA 0.053 4.637 4.550 0.057 0.000 0.290 76 Y C 1.711 177.770 175.900 0.266 0.000 1.137 76 Y CA 0.282 58.478 58.100 0.160 0.000 1.163 76 Y CB -0.842 37.676 38.460 0.095 0.000 0.988 76 Y HN 0.582 nan 8.280 nan 0.000 0.518 77 S N -0.200 115.700 115.700 0.334 0.000 2.617 77 S HA 0.318 4.822 4.470 0.056 0.000 0.283 77 S C 0.284 174.826 174.600 -0.098 0.000 1.189 77 S CA -0.685 57.601 58.200 0.144 0.000 1.036 77 S CB 1.135 64.394 63.200 0.097 0.000 1.014 77 S HN 0.330 nan 8.310 nan 0.000 0.522 78 T N 0.466 114.817 114.554 -0.339 0.000 2.900 78 T HA 0.510 4.894 4.350 0.056 0.000 0.307 78 T C -0.180 174.446 174.700 -0.124 0.000 1.065 78 T CA -0.349 61.514 62.100 -0.394 0.000 1.105 78 T CB -0.041 68.638 68.868 -0.314 0.000 0.979 78 T HN 0.483 nan 8.240 nan 0.000 0.544 79 M N 1.724 121.283 119.600 -0.068 0.000 2.518 79 M HA 0.356 4.870 4.480 0.056 0.000 0.300 79 M C 0.168 176.482 176.300 0.022 0.000 1.175 79 M CA -0.903 54.401 55.300 0.006 0.000 0.890 79 M CB 2.597 35.225 32.600 0.046 0.000 1.710 79 M HN 0.764 nan 8.290 nan 0.000 0.453 80 S N 3.360 119.089 115.700 0.050 0.000 2.481 80 S HA 0.445 4.948 4.470 0.056 0.000 0.282 80 S C -0.587 174.058 174.600 0.074 0.000 1.243 80 S CA -0.492 57.759 58.200 0.084 0.000 1.078 80 S CB -0.539 62.735 63.200 0.123 0.000 0.916 80 S HN 0.529 nan 8.310 nan 0.000 0.495 81 I N 2.110 122.707 120.570 0.046 0.000 3.002 81 I HA 0.739 4.943 4.170 0.056 0.000 0.310 81 I C -0.699 175.411 176.117 -0.011 0.000 1.087 81 I CA -0.776 60.483 61.300 -0.068 0.000 1.017 81 I CB 2.513 40.495 38.000 -0.030 0.000 1.226 81 I HN 0.311 nan 8.210 nan 0.000 0.443 82 T N 1.912 116.424 114.554 -0.071 0.000 2.840 82 T HA 0.263 4.647 4.350 0.056 0.000 0.287 82 T C -1.066 173.669 174.700 0.058 0.000 0.991 82 T CA -0.315 61.815 62.100 0.049 0.000 0.964 82 T CB 0.968 69.888 68.868 0.087 0.000 0.954 82 T HN 0.691 nan 8.240 nan 0.000 0.438 83 D N 2.385 122.818 120.400 0.055 0.000 2.280 83 D HA 0.235 4.908 4.640 0.056 0.000 0.243 83 D C -0.667 175.693 176.300 0.101 0.000 1.129 83 D CA -0.341 53.686 54.000 0.046 0.000 0.848 83 D CB 0.841 41.670 40.800 0.049 0.000 1.107 83 D HN 0.457 nan 8.370 nan 0.000 0.471 84 c N 5.006 123.659 118.600 0.088 0.000 2.298 84 c HA 0.540 5.144 4.570 0.056 0.000 0.323 84 c C 0.316 174.521 174.090 0.191 0.000 1.284 84 c CA -0.798 55.615 56.329 0.140 0.000 1.577 84 c CB 0.191 42.724 42.510 0.038 0.000 2.249 84 c HN 0.584 nan 8.230 nan 0.000 0.497 85 R N 2.326 122.992 120.500 0.277 0.000 2.532 85 R HA 0.311 4.684 4.340 0.056 0.000 0.297 85 R C -0.332 176.116 176.300 0.246 0.000 0.984 85 R CA -0.337 55.914 56.100 0.251 0.000 0.884 85 R CB 1.055 31.433 30.300 0.131 0.000 1.182 85 R HN 0.874 nan 8.270 nan 0.000 0.442 86 E N 2.148 122.416 120.200 0.114 0.000 2.452 86 E HA -0.037 4.347 4.350 0.056 0.000 0.261 86 E C -0.241 176.287 176.600 -0.120 0.000 0.987 86 E CA 0.308 56.545 56.400 -0.272 0.000 0.926 86 E CB 0.736 30.253 29.700 -0.304 0.000 0.934 86 E HN 0.650 nan 8.360 nan 0.000 0.452 87 T N 0.829 115.295 114.554 -0.148 0.000 2.813 87 T HA 0.179 4.563 4.350 0.056 0.000 0.297 87 T C 1.305 175.969 174.700 -0.060 0.000 1.036 87 T CA -0.325 61.736 62.100 -0.066 0.000 1.044 87 T CB 1.385 70.222 68.868 -0.052 0.000 0.993 87 T HN 0.512 nan 8.240 nan 0.000 0.535 88 G N 0.173 108.954 108.800 -0.031 0.000 2.448 88 G HA2 -0.130 3.863 3.960 0.056 0.000 0.219 88 G HA3 -0.130 3.863 3.960 0.056 0.000 0.219 88 G C 1.572 176.456 174.900 -0.028 0.000 1.127 88 G CA 0.740 45.826 45.100 -0.024 0.000 0.766 88 G HN 0.991 nan 8.290 nan 0.000 0.552 89 S N -0.762 114.918 115.700 -0.032 0.000 2.535 89 S HA 0.283 4.787 4.470 0.056 0.000 0.214 89 S C 1.103 175.679 174.600 -0.040 0.000 0.980 89 S CA 0.432 58.615 58.200 -0.028 0.000 0.907 89 S CB 0.113 63.301 63.200 -0.021 0.000 0.790 89 S HN 0.191 nan 8.310 nan 0.000 0.510 90 S N 1.764 117.424 115.700 -0.067 0.000 2.537 90 S HA 0.394 4.898 4.470 0.056 0.000 0.286 90 S C -0.528 174.041 174.600 -0.053 0.000 1.299 90 S CA -0.167 57.979 58.200 -0.091 0.000 1.067 90 S CB 0.191 63.278 63.200 -0.189 0.000 0.864 90 S HN 0.410 nan 8.310 nan 0.000 0.494 91 K N 4.083 124.466 120.400 -0.029 0.000 2.578 91 K HA 0.282 4.635 4.320 0.056 0.000 0.250 91 K C -1.370 175.256 176.600 0.043 0.000 0.955 91 K CA -0.726 55.571 56.287 0.016 0.000 0.825 91 K CB 0.673 33.179 32.500 0.010 0.000 1.151 91 K HN 0.665 nan 8.250 nan 0.000 0.432 92 Y N 5.217 125.499 120.300 -0.030 0.000 2.904 92 Y HA 0.027 4.610 4.550 0.055 0.000 0.336 92 Y C -1.317 174.578 175.900 -0.008 0.000 1.263 92 Y CA -0.397 57.695 58.100 -0.013 0.000 1.547 92 Y CB 0.774 39.232 38.460 -0.005 0.000 1.272 92 Y HN 0.628 nan 8.280 nan 0.000 0.596 93 P HA 0.063 nan 4.420 nan 0.000 0.249 93 P C -0.923 176.153 177.300 -0.373 0.000 1.229 93 P CA 0.704 63.202 63.100 -1.004 0.000 0.788 93 P CB 0.183 31.389 31.700 -0.824 0.000 1.072 94 N N 0.031 118.618 118.700 -0.189 0.000 3.188 94 N HA 0.126 4.900 4.740 0.056 0.000 0.279 94 N C -0.678 174.803 175.510 -0.047 0.000 1.213 94 N CA -0.302 52.693 53.050 -0.091 0.000 1.138 94 N CB -0.422 38.023 38.487 -0.070 0.000 1.417 94 N HN 0.046 nan 8.380 nan 0.000 0.526 95 c N 1.910 120.507 118.600 -0.006 0.000 2.624 95 c HA 0.464 5.068 4.570 0.056 0.000 0.397 95 c C 1.072 175.139 174.090 -0.039 0.000 1.331 95 c CA -0.847 55.476 56.329 -0.010 0.000 1.716 95 c CB -1.724 40.886 42.510 0.166 0.000 2.452 95 c HN 0.564 nan 8.230 nan 0.000 0.586 96 A N 4.081 126.771 122.820 -0.217 0.000 2.330 96 A HA 0.836 5.189 4.320 0.056 0.000 0.327 96 A C -1.201 176.177 177.584 -0.343 0.000 1.155 96 A CA -0.345 51.612 52.037 -0.133 0.000 0.803 96 A CB 0.641 19.598 19.000 -0.071 0.000 1.208 96 A HN 0.801 nan 8.150 nan 0.000 0.477 97 Y N 0.550 120.874 120.300 0.041 0.000 2.512 97 Y HA 0.567 5.146 4.550 0.049 0.000 0.348 97 Y C 0.183 176.118 175.900 0.058 0.000 0.990 97 Y CA -0.870 57.262 58.100 0.054 0.000 1.033 97 Y CB 2.136 40.639 38.460 0.072 0.000 1.259 97 Y HN 0.652 nan 8.280 nan 0.000 0.461 98 K N 1.043 121.570 120.400 0.211 0.000 2.201 98 K HA 0.418 4.772 4.320 0.056 0.000 0.278 98 K C -0.879 175.829 176.600 0.181 0.000 1.027 98 K CA -0.181 56.199 56.287 0.154 0.000 0.909 98 K CB 0.815 33.376 32.500 0.101 0.000 1.062 98 K HN 0.633 nan 8.250 nan 0.000 0.465 99 T N 3.756 118.403 114.554 0.155 0.000 2.767 99 T HA 0.371 4.755 4.350 0.056 0.000 0.288 99 T C -0.822 173.935 174.700 0.095 0.000 0.963 99 T CA -0.392 61.800 62.100 0.153 0.000 1.019 99 T CB 0.873 69.842 68.868 0.169 0.000 0.923 99 T HN 0.578 nan 8.240 nan 0.000 0.468 100 T N 4.524 119.128 114.554 0.083 0.000 2.906 100 T HA 0.299 4.683 4.350 0.056 0.000 0.302 100 T C -0.274 174.446 174.700 0.034 0.000 1.002 100 T CA -0.820 61.311 62.100 0.052 0.000 0.988 100 T CB 1.178 70.079 68.868 0.055 0.000 0.972 100 T HN 0.504 nan 8.240 nan 0.000 0.447 101 Q N 1.720 121.526 119.800 0.010 0.000 2.288 101 Q HA 0.729 5.103 4.340 0.056 0.000 0.254 101 Q C -0.332 175.678 176.000 0.017 0.000 0.932 101 Q CA -0.685 55.119 55.803 0.002 0.000 0.902 101 Q CB 1.367 30.088 28.738 -0.028 0.000 1.203 101 Q HN 0.783 nan 8.270 nan 0.000 0.415 102 A N 2.905 125.741 122.820 0.027 0.000 2.609 102 A HA 0.531 4.884 4.320 0.056 0.000 0.291 102 A C -1.430 176.170 177.584 0.027 0.000 1.096 102 A CA -0.933 51.120 52.037 0.027 0.000 0.684 102 A CB 1.564 20.585 19.000 0.034 0.000 1.282 102 A HN 0.755 nan 8.150 nan 0.000 0.412 103 N N 1.268 119.977 118.700 0.015 0.000 2.518 103 N HA 0.450 5.223 4.740 0.056 0.000 0.254 103 N C -1.306 174.190 175.510 -0.023 0.000 0.979 103 N CA -0.204 52.845 53.050 -0.002 0.000 0.930 103 N CB 1.589 40.069 38.487 -0.011 0.000 1.152 103 N HN 0.573 nan 8.380 nan 0.000 0.505 104 K N 0.544 120.929 120.400 -0.025 0.000 2.509 104 K HA 0.395 4.748 4.320 0.056 0.000 0.266 104 K C -0.760 175.803 176.600 -0.062 0.000 0.987 104 K CA -0.795 55.479 56.287 -0.023 0.000 0.868 104 K CB 2.016 34.556 32.500 0.067 0.000 1.421 104 K HN 0.366 nan 8.250 nan 0.000 0.444 105 H N 1.501 120.605 119.070 0.055 0.000 2.732 105 H HA 0.191 4.775 4.556 0.047 0.000 0.351 105 H C 0.106 175.455 175.328 0.035 0.000 1.090 105 H CA 0.036 56.112 56.048 0.047 0.000 1.431 105 H CB 0.613 30.397 29.762 0.036 0.000 1.447 105 H HN 0.490 nan 8.280 nan 0.000 0.582 106 I N 0.223 120.872 120.570 0.131 0.000 2.577 106 I HA 0.509 4.712 4.170 0.056 0.000 0.305 106 I C -0.500 175.559 176.117 -0.096 0.000 0.986 106 I CA -0.908 60.404 61.300 0.021 0.000 1.189 106 I CB 1.478 39.565 38.000 0.145 0.000 1.355 106 I HN 0.328 nan 8.210 nan 0.000 0.476 107 I N 5.891 126.274 120.570 -0.311 0.000 2.418 107 I HA 0.479 4.682 4.170 0.056 0.000 0.287 107 I C -0.442 175.446 176.117 -0.383 0.000 1.008 107 I CA -0.906 60.234 61.300 -0.267 0.000 1.104 107 I CB 1.914 39.780 38.000 -0.224 0.000 1.264 107 I HN 0.563 nan 8.210 nan 0.000 0.438 108 V N 2.688 122.481 119.914 -0.200 0.000 2.914 108 V HA 0.928 5.082 4.120 0.056 0.000 0.314 108 V C -0.072 175.975 176.094 -0.078 0.000 1.084 108 V CA -0.745 61.459 62.300 -0.159 0.000 0.963 108 V CB 1.730 33.454 31.823 -0.166 0.000 1.025 108 V HN 0.740 nan 8.190 nan 0.000 0.432 109 A N 2.022 124.813 122.820 -0.049 0.000 2.309 109 A HA 0.757 5.111 4.320 0.056 0.000 0.298 109 A C -0.078 177.438 177.584 -0.113 0.000 1.165 109 A CA -0.312 51.723 52.037 -0.004 0.000 0.821 109 A CB 0.395 19.466 19.000 0.119 0.000 1.102 109 A HN 1.173 nan 8.150 nan 0.000 0.500 110 c N 1.114 119.635 118.600 -0.132 0.000 2.493 110 c HA 0.899 5.503 4.570 0.056 0.000 0.326 110 c C 0.079 173.878 174.090 -0.484 0.000 1.200 110 c CA -0.404 55.632 56.329 -0.489 0.000 1.739 110 c CB 0.978 42.932 42.510 -0.926 0.000 2.300 110 c HN 1.007 nan 8.230 nan 0.000 0.500 111 E N 0.239 120.158 120.200 -0.468 0.000 2.388 111 E HA 0.529 4.912 4.350 0.056 0.000 0.280 111 E C -0.306 176.287 176.600 -0.011 0.000 1.019 111 E CA 0.302 56.644 56.400 -0.097 0.000 0.806 111 E CB 2.013 31.701 29.700 -0.020 0.000 1.246 111 E HN 1.443 nan 8.360 nan 0.000 0.443 112 G N 2.269 111.161 108.800 0.154 0.000 2.685 112 G HA2 -0.208 3.786 3.960 0.056 0.000 0.387 112 G HA3 -0.208 3.786 3.960 0.056 0.000 0.387 112 G C -1.050 173.934 174.900 0.139 0.000 1.324 112 G CA -0.214 44.948 45.100 0.104 0.000 0.878 112 G HN 0.619 nan 8.290 nan 0.000 0.527 113 N N 0.976 119.721 118.700 0.074 0.000 2.540 113 N HA 0.531 5.304 4.740 0.056 0.000 0.275 113 N C -1.877 173.654 175.510 0.035 0.000 1.053 113 N CA -1.127 51.959 53.050 0.061 0.000 0.876 113 N CB 1.399 39.909 38.487 0.038 0.000 1.284 113 N HN 0.678 nan 8.380 nan 0.000 0.518 114 P HA 0.037 nan 4.420 nan 0.000 0.272 114 P C -1.216 176.132 177.300 0.079 0.000 1.230 114 P CA -0.068 63.060 63.100 0.047 0.000 0.788 114 P CB 0.712 32.425 31.700 0.021 0.000 0.949 115 Y N 2.367 122.628 120.300 -0.065 0.000 2.600 115 Y HA 0.363 4.948 4.550 0.059 0.000 0.351 115 Y C 0.040 175.866 175.900 -0.122 0.000 1.042 115 Y CA -0.398 57.651 58.100 -0.085 0.000 1.333 115 Y CB -0.220 38.186 38.460 -0.090 0.000 1.172 115 Y HN 0.247 nan 8.280 nan 0.000 0.517 116 V N 3.747 123.480 119.914 -0.301 0.000 3.102 116 V HA 0.760 4.914 4.120 0.056 0.000 0.312 116 V C -2.938 172.887 176.094 -0.448 0.000 1.135 116 V CA -3.405 58.708 62.300 -0.311 0.000 1.022 116 V CB 1.955 33.671 31.823 -0.178 0.000 1.056 116 V HN 0.442 nan 8.190 nan 0.000 0.436 117 P HA 0.253 nan 4.420 nan 0.000 0.267 117 P C 0.446 177.300 177.300 -0.744 0.000 1.205 117 P CA 0.343 62.956 63.100 -0.811 0.000 0.765 117 P CB 0.910 31.748 31.700 -1.436 0.000 0.828 118 V N -0.353 119.242 119.914 -0.532 0.000 3.398 118 V HA 0.374 4.528 4.120 0.056 0.000 0.298 118 V C -0.032 175.781 176.094 -0.468 0.000 1.496 118 V CA 0.423 62.475 62.300 -0.415 0.000 1.044 118 V CB -0.506 31.064 31.823 -0.422 0.000 0.880 118 V HN 0.471 nan 8.190 nan 0.000 0.443 119 H N -0.125 118.991 119.070 0.078 0.000 3.086 119 H HA 0.409 4.998 4.556 0.055 0.000 0.353 119 H C -1.928 173.562 175.328 0.270 0.000 1.134 119 H CA -0.753 55.432 56.048 0.229 0.000 1.248 119 H CB 2.120 31.930 29.762 0.079 0.000 1.878 119 H HN 0.239 nan 8.280 nan 0.000 0.527 120 F N 2.379 122.473 119.950 0.239 0.000 2.404 120 F HA 0.108 4.635 4.527 -0.000 0.000 0.358 120 F C 0.949 176.724 175.800 -0.042 0.000 1.120 120 F CA -0.076 57.903 58.000 -0.035 0.000 1.144 120 F CB 0.589 39.125 39.000 -0.773 0.000 1.133 120 F HN 0.558 nan 8.300 nan 0.000 0.495 121 D N 3.525 123.675 120.400 -0.418 0.000 2.197 121 D HA 0.361 5.034 4.640 0.056 0.000 0.212 121 D C -0.218 175.930 176.300 -0.253 0.000 0.963 121 D CA 1.173 55.029 54.000 -0.240 0.000 0.864 121 D CB 0.443 41.123 40.800 -0.200 0.000 1.009 121 D HN 0.589 nan 8.370 nan 0.000 0.479 122 A N -1.142 121.366 122.820 -0.520 0.000 2.544 122 A HA 0.560 4.914 4.320 0.056 0.000 0.291 122 A C -1.350 176.078 177.584 -0.260 0.000 1.055 122 A CA -0.318 51.585 52.037 -0.224 0.000 0.651 122 A CB 0.754 19.691 19.000 -0.106 0.000 1.296 122 A HN 0.141 nan 8.150 nan 0.000 0.431 123 S N -0.359 115.377 115.700 0.059 0.000 2.513 123 S HA 0.871 5.374 4.470 0.056 0.000 0.299 123 S C -0.087 174.561 174.600 0.079 0.000 1.087 123 S CA 0.040 58.305 58.200 0.108 0.000 1.012 123 S CB 1.089 64.430 63.200 0.234 0.000 1.044 123 S HN 2.255 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.972 119.914 0.096 0.000 2.409 124 V HA 0.000 4.154 4.120 0.056 0.000 0.244 124 V CA 0.000 62.357 62.300 0.094 0.000 1.235 124 V CB 0.000 31.851 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556