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 1iq6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SAQSLEVGQK ARLSKRFGAA EVAAFAALSE DFNPLHLDPA FAATTAFERP DATA SEQUENCE IVHGMLLASL FSGLLGQQLP GKGSIYLGQS LSFKLPVFVG DEVTAEVEVT DATA SEQUENCE ALREDKPIAT LTTRIFTQGG ALAVTGEAVV KLP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 A N 1.047 123.865 122.820 -0.003 0.000 2.498 2 A HA 0.479 4.796 4.320 -0.006 0.000 0.239 2 A C 0.184 177.765 177.584 -0.005 0.000 1.068 2 A CA -0.031 52.004 52.037 -0.004 0.000 0.766 2 A CB -0.192 18.806 19.000 -0.004 0.000 1.003 2 A HN 0.691 nan 8.150 nan 0.000 0.497 3 Q N 1.674 121.471 119.800 -0.005 0.000 2.340 3 Q HA 0.381 4.718 4.340 -0.006 0.000 0.259 3 Q C 0.085 176.081 176.000 -0.007 0.000 0.964 3 Q CA -0.390 55.409 55.803 -0.006 0.000 0.900 3 Q CB 1.391 30.125 28.738 -0.006 0.000 1.228 3 Q HN 0.880 nan 8.270 nan 0.000 0.449 4 S N 2.032 117.728 115.700 -0.007 0.000 2.585 4 S HA 0.280 4.746 4.470 -0.006 0.000 0.273 4 S C -0.054 174.540 174.600 -0.009 0.000 1.339 4 S CA -0.840 57.356 58.200 -0.007 0.000 1.028 4 S CB 0.707 63.903 63.200 -0.006 0.000 0.906 4 S HN 0.518 nan 8.310 nan 0.000 0.528 5 L N 1.710 122.927 121.223 -0.010 0.000 2.380 5 L HA 0.448 4.784 4.340 -0.006 0.000 0.273 5 L C -0.045 176.818 176.870 -0.011 0.000 1.138 5 L CA 0.764 55.597 54.840 -0.012 0.000 0.832 5 L CB 0.213 42.264 42.059 -0.014 0.000 1.124 5 L HN 0.865 nan 8.230 nan 0.000 0.454 6 E N 2.891 123.083 120.200 -0.012 0.000 2.340 6 E HA 0.356 4.702 4.350 -0.006 0.000 0.273 6 E C -1.239 175.354 176.600 -0.012 0.000 0.891 6 E CA -1.121 55.273 56.400 -0.011 0.000 0.757 6 E CB 2.124 31.819 29.700 -0.009 0.000 1.231 6 E HN 0.333 nan 8.360 nan 0.000 0.439 7 V N 1.824 121.732 119.914 -0.011 0.000 2.673 7 V HA 0.193 4.310 4.120 -0.006 0.000 0.303 7 V C 1.346 177.433 176.094 -0.011 0.000 1.046 7 V CA 2.041 64.334 62.300 -0.012 0.000 1.126 7 V CB 0.509 32.325 31.823 -0.011 0.000 0.934 7 V HN 1.104 nan 8.190 nan 0.000 0.487 8 G N 3.265 112.057 108.800 -0.012 0.000 2.232 8 G HA2 -0.199 3.758 3.960 -0.006 0.000 0.226 8 G HA3 -0.199 3.758 3.960 -0.006 0.000 0.226 8 G C 0.192 175.086 174.900 -0.011 0.000 0.996 8 G CA 0.051 45.145 45.100 -0.010 0.000 0.626 8 G HN 0.647 nan 8.290 nan 0.000 0.509 9 Q N 1.024 120.817 119.800 -0.012 0.000 2.392 9 Q HA 0.486 4.823 4.340 -0.006 0.000 0.262 9 Q C 0.419 176.412 176.000 -0.012 0.000 1.003 9 Q CA 0.707 56.503 55.803 -0.012 0.000 0.888 9 Q CB 0.614 29.345 28.738 -0.013 0.000 1.260 9 Q HN 0.705 nan 8.270 nan 0.000 0.435 10 K N -0.718 119.677 120.400 -0.009 0.000 2.509 10 K HA 0.899 5.215 4.320 -0.006 0.000 0.266 10 K C -1.656 174.944 176.600 -0.001 0.000 0.987 10 K CA -1.105 55.179 56.287 -0.005 0.000 0.868 10 K CB 1.868 34.367 32.500 -0.001 0.000 1.421 10 K HN 0.513 nan 8.250 nan 0.000 0.444 11 A N 0.981 123.805 122.820 0.007 0.000 2.594 11 A HA 0.784 5.100 4.320 -0.006 0.000 0.295 11 A C -1.516 176.088 177.584 0.033 0.000 1.071 11 A CA -1.006 51.040 52.037 0.014 0.000 0.685 11 A CB 1.613 20.619 19.000 0.010 0.000 1.285 11 A HN 0.960 nan 8.150 nan 0.000 0.405 12 R N -0.341 120.179 120.500 0.034 0.000 2.734 12 R HA 0.864 5.201 4.340 -0.006 0.000 0.271 12 R C -1.731 174.593 176.300 0.039 0.000 1.021 12 R CA -0.809 55.323 56.100 0.053 0.000 0.893 12 R CB 1.153 31.482 30.300 0.048 0.000 1.244 12 R HN 1.478 nan 8.270 nan 0.000 0.464 13 L N -2.472 118.779 121.223 0.046 0.000 2.622 13 L HA 0.774 5.110 4.340 -0.006 0.000 0.258 13 L C -1.276 175.601 176.870 0.011 0.000 0.996 13 L CA -0.621 54.230 54.840 0.019 0.000 0.858 13 L CB 2.216 44.284 42.059 0.014 0.000 1.449 13 L HN 0.686 nan 8.230 nan 0.000 0.411 14 S N 0.353 116.041 115.700 -0.021 0.000 2.566 14 S HA 0.901 5.368 4.470 -0.006 0.000 0.298 14 S C -1.080 173.457 174.600 -0.105 0.000 1.083 14 S CA -0.764 57.411 58.200 -0.041 0.000 0.978 14 S CB 1.892 65.076 63.200 -0.027 0.000 1.073 14 S HN 0.798 nan 8.310 nan 0.000 0.491 15 K N 0.983 121.280 120.400 -0.171 0.000 2.587 15 K HA 0.408 4.724 4.320 -0.006 0.000 0.276 15 K C -1.742 174.630 176.600 -0.379 0.000 0.956 15 K CA -0.634 55.464 56.287 -0.315 0.000 0.857 15 K CB 1.448 33.651 32.500 -0.496 0.000 1.431 15 K HN 0.554 nan 8.250 nan 0.000 0.420 16 R N 2.650 122.933 120.500 -0.362 0.000 2.343 16 R HA 0.348 4.684 4.340 -0.006 0.000 0.320 16 R C -1.106 175.016 176.300 -0.296 0.000 0.956 16 R CA -0.526 55.428 56.100 -0.243 0.000 0.836 16 R CB 0.838 31.078 30.300 -0.099 0.000 1.151 16 R HN 0.357 nan 8.270 nan 0.000 0.450 17 F N 1.695 121.636 119.950 -0.014 0.000 2.334 17 F HA 0.348 4.873 4.527 -0.005 0.000 0.367 17 F C 1.226 177.030 175.800 0.006 0.000 1.115 17 F CA -0.446 57.541 58.000 -0.021 0.000 1.116 17 F CB 1.502 40.467 39.000 -0.059 0.000 1.230 17 F HN 0.585 nan 8.300 nan 0.000 0.484 18 G N 1.102 110.008 108.800 0.177 0.000 2.568 18 G HA2 0.461 4.417 3.960 -0.006 0.000 0.293 18 G HA3 0.461 4.417 3.960 -0.006 0.000 0.293 18 G C 0.883 175.860 174.900 0.129 0.000 1.347 18 G CA -0.213 44.963 45.100 0.126 0.000 1.039 18 G HN 0.702 nan 8.290 nan 0.000 0.523 19 A N -0.577 122.305 122.820 0.104 0.000 1.917 19 A HA 0.039 4.355 4.320 -0.006 0.000 0.219 19 A C 2.716 180.359 177.584 0.098 0.000 1.182 19 A CA 2.920 55.017 52.037 0.101 0.000 0.633 19 A CB -0.978 18.073 19.000 0.085 0.000 0.819 19 A HN 1.331 nan 8.150 nan 0.000 0.448 20 A N -0.528 122.344 122.820 0.088 0.000 1.902 20 A HA -0.116 4.201 4.320 -0.006 0.000 0.217 20 A C 1.899 179.537 177.584 0.090 0.000 1.181 20 A CA 1.953 54.038 52.037 0.080 0.000 0.623 20 A CB -0.460 18.581 19.000 0.067 0.000 0.818 20 A HN 0.514 nan 8.150 nan 0.000 0.443 21 E N -0.373 119.898 120.200 0.118 0.000 2.072 21 E HA -0.075 4.271 4.350 -0.006 0.000 0.191 21 E C 1.960 178.612 176.600 0.086 0.000 0.985 21 E CA 1.166 57.652 56.400 0.142 0.000 0.801 21 E CB -0.419 29.455 29.700 0.290 0.000 0.750 21 E HN 0.318 nan 8.360 nan 0.000 0.452 22 V N 0.990 120.957 119.914 0.087 0.000 2.407 22 V HA -0.261 3.856 4.120 -0.006 0.000 0.248 22 V C 2.186 178.334 176.094 0.090 0.000 1.055 22 V CA 1.774 64.120 62.300 0.076 0.000 1.049 22 V CB -0.813 31.087 31.823 0.130 0.000 0.662 22 V HN 0.344 nan 8.190 nan 0.000 0.455 23 A N 0.018 122.893 122.820 0.092 0.000 1.898 23 A HA -0.078 4.239 4.320 -0.006 0.000 0.216 23 A C 2.423 180.024 177.584 0.027 0.000 1.181 23 A CA 1.950 54.037 52.037 0.084 0.000 0.620 23 A CB -0.717 18.342 19.000 0.098 0.000 0.819 23 A HN 0.557 nan 8.150 nan 0.000 0.442 24 A N -1.397 121.440 122.820 0.029 0.000 1.933 24 A HA -0.027 4.289 4.320 -0.006 0.000 0.218 24 A C 2.026 179.567 177.584 -0.072 0.000 1.175 24 A CA 1.558 53.595 52.037 0.000 0.000 0.628 24 A CB -0.655 18.365 19.000 0.034 0.000 0.814 24 A HN 0.637 nan 8.150 nan 0.000 0.444 25 F N 0.857 120.657 119.950 -0.250 0.000 2.186 25 F HA 0.038 4.563 4.527 -0.004 0.000 0.299 25 F C 2.476 177.952 175.800 -0.540 0.000 1.090 25 F CA 0.834 58.587 58.000 -0.412 0.000 1.307 25 F CB -0.364 38.284 39.000 -0.587 0.000 1.019 25 F HN 0.246 nan 8.300 nan 0.000 0.489 26 A N 0.458 122.971 122.820 -0.511 0.000 1.908 26 A HA -0.107 4.210 4.320 -0.006 0.000 0.218 26 A C 2.432 179.455 177.584 -0.934 0.000 1.181 26 A CA 1.906 53.495 52.037 -0.745 0.000 0.627 26 A CB -1.566 17.147 19.000 -0.478 0.000 0.818 26 A HN 0.468 nan 8.150 nan 0.000 0.445 27 A N -0.463 122.085 122.820 -0.453 0.000 1.902 27 A HA -0.017 4.300 4.320 -0.006 0.000 0.217 27 A C 2.185 179.633 177.584 -0.226 0.000 1.181 27 A CA 1.516 53.459 52.037 -0.156 0.000 0.623 27 A CB -0.555 18.455 19.000 0.017 0.000 0.818 27 A HN 0.473 nan 8.150 nan 0.000 0.443 28 L N 0.136 121.153 121.223 -0.343 0.000 2.072 28 L HA -0.132 4.205 4.340 -0.006 0.000 0.205 28 L C 2.906 179.515 176.870 -0.435 0.000 1.079 28 L CA 1.590 56.230 54.840 -0.334 0.000 0.752 28 L CB -0.332 41.526 42.059 -0.335 0.000 0.906 28 L HN 0.584 nan 8.230 nan 0.000 0.436 29 S N -2.073 113.190 115.700 -0.727 0.000 2.496 29 S HA -0.058 4.409 4.470 -0.006 0.000 0.224 29 S C 0.862 175.210 174.600 -0.419 0.000 0.996 29 S CA 0.217 58.014 58.200 -0.672 0.000 0.927 29 S CB 0.156 62.696 63.200 -1.101 0.000 0.774 29 S HN 0.409 nan 8.310 nan 0.000 0.524 30 E N 0.328 120.268 120.200 -0.434 0.000 3.628 30 E HA -0.167 4.180 4.350 -0.006 0.000 0.309 30 E C -0.715 175.730 176.600 -0.258 0.000 0.839 30 E CA 1.080 57.359 56.400 -0.202 0.000 1.123 30 E CB -2.059 27.631 29.700 -0.017 0.000 1.568 30 E HN 0.705 nan 8.360 nan 0.000 0.440 31 D N 0.035 120.152 120.400 -0.473 0.000 2.479 31 D HA 0.220 4.857 4.640 -0.006 0.000 0.218 31 D C -0.085 176.083 176.300 -0.220 0.000 1.131 31 D CA -0.413 53.473 54.000 -0.190 0.000 0.916 31 D CB -0.501 40.295 40.800 -0.007 0.000 1.022 31 D HN -0.038 nan 8.370 nan 0.000 0.515 32 F N 1.738 121.739 119.950 0.086 0.000 2.819 32 F HA 0.199 4.723 4.527 -0.004 0.000 0.294 32 F C 1.186 177.004 175.800 0.029 0.000 1.166 32 F CA -0.879 57.168 58.000 0.078 0.000 1.374 32 F CB -0.457 38.550 39.000 0.013 0.000 0.956 32 F HN 0.169 nan 8.300 nan 0.000 0.509 33 N N 3.724 122.512 118.700 0.147 0.000 2.365 33 N HA -0.053 4.684 4.740 -0.006 0.000 0.265 33 N C -1.227 174.210 175.510 -0.122 0.000 1.288 33 N CA -1.211 51.823 53.050 -0.027 0.000 0.869 33 N CB 0.943 39.382 38.487 -0.080 0.000 1.071 33 N HN 0.025 nan 8.380 nan 0.000 0.480 34 P HA -0.155 nan 4.420 nan 0.000 0.223 34 P C 1.344 178.616 177.300 -0.047 0.000 1.144 34 P CA 0.690 63.627 63.100 -0.273 0.000 0.783 34 P CB 0.368 31.590 31.700 -0.796 0.000 0.771 35 L N -0.472 120.692 121.223 -0.099 0.000 2.265 35 L HA -0.132 4.205 4.340 -0.006 0.000 0.215 35 L C 2.403 179.103 176.870 -0.284 0.000 1.117 35 L CA 1.639 56.421 54.840 -0.096 0.000 0.782 35 L CB -1.412 40.442 42.059 -0.341 0.000 0.914 35 L HN 0.159 nan 8.230 nan 0.000 0.441 36 H N -2.036 116.973 119.070 -0.102 0.000 2.551 36 H HA 0.299 4.852 4.556 -0.005 0.000 0.271 36 H C 1.540 176.857 175.328 -0.017 0.000 0.984 36 H CA 0.537 56.486 56.048 -0.164 0.000 1.164 36 H CB 0.763 30.244 29.762 -0.470 0.000 1.437 36 H HN 0.324 nan 8.280 nan 0.000 0.550 37 L N -0.819 120.472 121.223 0.114 0.000 2.753 37 L HA 0.169 4.505 4.340 -0.006 0.000 0.238 37 L C 0.229 177.165 176.870 0.110 0.000 1.028 37 L CA -0.060 54.854 54.840 0.123 0.000 0.966 37 L CB 0.648 42.788 42.059 0.136 0.000 1.681 37 L HN -0.134 nan 8.230 nan 0.000 0.511 38 D N 2.717 123.185 120.400 0.115 0.000 2.347 38 D HA 0.149 4.785 4.640 -0.006 0.000 0.235 38 D C -1.611 174.785 176.300 0.159 0.000 1.149 38 D CA -2.199 51.879 54.000 0.131 0.000 0.850 38 D CB 1.742 42.621 40.800 0.133 0.000 1.061 38 D HN -0.054 nan 8.370 nan 0.000 0.487 39 P HA -0.123 nan 4.420 nan 0.000 0.219 39 P C 1.012 178.364 177.300 0.087 0.000 1.150 39 P CA 0.756 63.911 63.100 0.093 0.000 0.814 39 P CB 0.305 32.044 31.700 0.066 0.000 0.787 40 A N -0.217 122.661 122.820 0.097 0.000 1.873 40 A HA -0.171 4.146 4.320 -0.006 0.000 0.215 40 A C 2.161 179.806 177.584 0.102 0.000 1.186 40 A CA 1.319 53.407 52.037 0.084 0.000 0.616 40 A CB -1.813 17.238 19.000 0.086 0.000 0.823 40 A HN 0.149 nan 8.150 nan 0.000 0.442 41 F N 0.989 120.952 119.950 0.021 0.000 2.113 41 F HA -0.005 4.518 4.527 -0.006 0.000 0.297 41 F C 2.506 178.325 175.800 0.032 0.000 1.103 41 F CA 1.149 59.161 58.000 0.020 0.000 1.248 41 F CB -0.464 38.544 39.000 0.013 0.000 0.999 41 F HN 0.237 nan 8.300 nan 0.000 0.475 42 A N 0.540 123.408 122.820 0.081 0.000 1.940 42 A HA -0.103 4.213 4.320 -0.006 0.000 0.219 42 A C 2.387 179.949 177.584 -0.038 0.000 1.176 42 A CA 1.737 53.791 52.037 0.027 0.000 0.631 42 A CB -1.591 17.489 19.000 0.134 0.000 0.814 42 A HN 0.517 nan 8.150 nan 0.000 0.446 43 A N -0.291 122.510 122.820 -0.032 0.000 2.019 43 A HA -0.092 4.224 4.320 -0.006 0.000 0.219 43 A C 2.278 179.807 177.584 -0.091 0.000 1.164 43 A CA 2.272 54.285 52.037 -0.041 0.000 0.644 43 A CB -1.215 17.772 19.000 -0.022 0.000 0.805 43 A HN 0.836 nan 8.150 nan 0.000 0.449 44 T N -2.431 112.019 114.554 -0.173 0.000 3.113 44 T HA 0.120 4.467 4.350 -0.006 0.000 0.256 44 T C 0.872 175.436 174.700 -0.226 0.000 1.131 44 T CA 0.946 62.926 62.100 -0.201 0.000 1.074 44 T CB -0.896 67.820 68.868 -0.253 0.000 0.944 44 T HN 0.586 nan 8.240 nan 0.000 0.516 45 T N -2.009 112.412 114.554 -0.221 0.000 2.936 45 T HA 0.751 5.098 4.350 -0.006 0.000 0.282 45 T C 1.587 176.195 174.700 -0.154 0.000 1.003 45 T CA -0.367 61.626 62.100 -0.178 0.000 1.005 45 T CB 1.465 70.289 68.868 -0.073 0.000 1.097 45 T HN 0.064 nan 8.240 nan 0.000 0.532 46 A N 0.158 122.807 122.820 -0.286 0.000 2.125 46 A HA 0.126 4.442 4.320 -0.006 0.000 0.219 46 A C 1.681 179.103 177.584 -0.271 0.000 1.156 46 A CA 0.886 52.731 52.037 -0.320 0.000 0.671 46 A CB -1.197 17.541 19.000 -0.437 0.000 0.794 46 A HN 0.825 nan 8.150 nan 0.000 0.459 47 F N -0.973 119.006 119.950 0.049 0.000 2.456 47 F HA 0.012 4.536 4.527 -0.005 0.000 0.298 47 F C 1.550 177.438 175.800 0.146 0.000 1.104 47 F CA 1.004 59.108 58.000 0.173 0.000 1.435 47 F CB -0.108 38.999 39.000 0.178 0.000 1.078 47 F HN 0.330 nan 8.300 nan 0.000 0.546 48 E N -0.407 119.895 120.200 0.170 0.000 4.586 48 E HA -0.308 4.039 4.350 -0.006 0.000 0.271 48 E C 0.399 177.034 176.600 0.059 0.000 0.767 48 E CA 1.517 57.951 56.400 0.056 0.000 1.491 48 E CB -1.103 28.591 29.700 -0.009 0.000 1.758 48 E HN 0.570 nan 8.360 nan 0.000 0.398 49 R N -0.278 120.306 120.500 0.140 0.000 2.799 49 R HA 0.620 4.957 4.340 -0.006 0.000 0.270 49 R C -3.285 173.163 176.300 0.246 0.000 1.010 49 R CA -2.284 53.886 56.100 0.117 0.000 0.916 49 R CB 0.968 31.246 30.300 -0.036 0.000 1.228 49 R HN -0.280 nan 8.270 nan 0.000 0.469 50 P HA 0.007 nan 4.420 nan 0.000 0.264 50 P C -0.567 176.853 177.300 0.200 0.000 1.183 50 P CA 0.170 63.367 63.100 0.162 0.000 0.763 50 P CB 0.355 32.137 31.700 0.137 0.000 0.807 51 I N -0.407 120.194 120.570 0.053 0.000 2.693 51 I HA 0.549 4.715 4.170 -0.006 0.000 0.303 51 I C -0.534 175.585 176.117 0.003 0.000 1.025 51 I CA -1.485 59.778 61.300 -0.062 0.000 1.086 51 I CB 1.940 39.705 38.000 -0.391 0.000 1.268 51 I HN -0.097 nan 8.210 nan 0.000 0.440 52 V N 3.403 123.266 119.914 -0.085 0.000 2.715 52 V HA 0.077 4.194 4.120 -0.006 0.000 0.299 52 V C 0.037 175.948 176.094 -0.306 0.000 1.054 52 V CA -0.100 62.115 62.300 -0.143 0.000 1.077 52 V CB 0.049 31.798 31.823 -0.123 0.000 0.972 52 V HN 0.643 nan 8.190 nan 0.000 0.484 53 H N 2.923 121.594 119.070 -0.664 0.000 3.034 53 H HA 0.114 4.666 4.556 -0.006 0.000 0.324 53 H C 1.378 176.361 175.328 -0.576 0.000 1.015 53 H CA 0.923 56.495 56.048 -0.793 0.000 1.429 53 H CB 0.443 29.755 29.762 -0.750 0.000 1.429 53 H HN 0.798 nan 8.280 nan 0.000 0.585 54 G N 2.932 111.504 108.800 -0.380 0.000 2.442 54 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.219 54 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.219 54 G C 1.372 176.162 174.900 -0.183 0.000 1.141 54 G CA 0.438 45.327 45.100 -0.353 0.000 0.763 54 G HN 0.480 nan 8.290 nan 0.000 0.554 55 M N -0.087 119.356 119.600 -0.261 0.000 2.476 55 M HA 0.146 4.623 4.480 -0.006 0.000 0.262 55 M C 2.241 178.226 176.300 -0.524 0.000 1.079 55 M CA 0.485 55.697 55.300 -0.147 0.000 1.104 55 M CB -0.510 32.135 32.600 0.074 0.000 1.409 55 M HN 0.309 nan 8.290 nan 0.000 0.467 56 L N 0.326 120.900 121.223 -1.081 0.000 2.095 56 L HA -0.014 4.323 4.340 -0.006 0.000 0.204 56 L C 2.013 178.369 176.870 -0.858 0.000 1.080 56 L CA 1.512 55.459 54.840 -1.489 0.000 0.759 56 L CB -0.749 40.187 42.059 -1.871 0.000 0.914 56 L HN 0.179 nan 8.230 nan 0.000 0.439 57 L N -0.104 120.760 121.223 -0.600 0.000 2.012 57 L HA -0.198 4.139 4.340 -0.006 0.000 0.210 57 L C 2.661 179.302 176.870 -0.382 0.000 1.073 57 L CA 1.378 56.032 54.840 -0.310 0.000 0.748 57 L CB -1.094 40.866 42.059 -0.165 0.000 0.891 57 L HN 0.374 nan 8.230 nan 0.000 0.431 58 A N -0.795 121.815 122.820 -0.350 0.000 2.019 58 A HA -0.161 4.155 4.320 -0.006 0.000 0.219 58 A C 2.444 179.797 177.584 -0.384 0.000 1.164 58 A CA 1.778 53.533 52.037 -0.470 0.000 0.644 58 A CB -0.491 18.472 19.000 -0.061 0.000 0.805 58 A HN 0.391 nan 8.150 nan 0.000 0.449 59 S N -0.129 115.426 115.700 -0.242 0.000 2.442 59 S HA -0.044 4.423 4.470 -0.006 0.000 0.236 59 S C 1.600 176.177 174.600 -0.038 0.000 1.007 59 S CA 0.957 59.108 58.200 -0.081 0.000 0.965 59 S CB -0.391 62.755 63.200 -0.090 0.000 0.773 59 S HN 0.571 nan 8.310 nan 0.000 0.504 60 L N 0.104 121.247 121.223 -0.134 0.000 2.191 60 L HA -0.074 4.262 4.340 -0.006 0.000 0.212 60 L C 1.835 178.740 176.870 0.058 0.000 1.103 60 L CA 1.113 55.934 54.840 -0.033 0.000 0.769 60 L CB -0.586 41.447 42.059 -0.045 0.000 0.908 60 L HN 0.367 nan 8.230 nan 0.000 0.438 61 F N -1.094 118.904 119.950 0.081 0.000 2.171 61 F HA -0.252 4.269 4.527 -0.009 0.000 0.300 61 F C 2.909 178.718 175.800 0.015 0.000 1.090 61 F CA 0.880 58.916 58.000 0.059 0.000 1.293 61 F CB -0.322 38.742 39.000 0.105 0.000 1.013 61 F HN 0.032 nan 8.300 nan 0.000 0.486 62 S N 0.195 116.043 115.700 0.248 0.000 2.370 62 S HA -0.143 4.324 4.470 -0.006 0.000 0.226 62 S C 2.309 176.936 174.600 0.046 0.000 1.033 62 S CA 1.399 59.671 58.200 0.120 0.000 1.011 62 S CB -0.830 62.507 63.200 0.229 0.000 0.852 62 S HN 0.439 nan 8.310 nan 0.000 0.457 63 G N 1.231 110.076 108.800 0.075 0.000 2.421 63 G HA2 -0.099 3.858 3.960 -0.006 0.000 0.216 63 G HA3 -0.099 3.858 3.960 -0.006 0.000 0.216 63 G C 1.417 176.338 174.900 0.035 0.000 1.171 63 G CA 0.753 45.883 45.100 0.049 0.000 0.775 63 G HN 0.495 nan 8.290 nan 0.000 0.543 64 L N -0.135 121.124 121.223 0.061 0.000 2.056 64 L HA 0.027 4.363 4.340 -0.006 0.000 0.207 64 L C 2.931 179.800 176.870 -0.002 0.000 1.078 64 L CA 0.557 55.424 54.840 0.045 0.000 0.749 64 L CB -0.352 41.762 42.059 0.091 0.000 0.901 64 L HN 0.189 nan 8.230 nan 0.000 0.433 65 L N -0.718 120.483 121.223 -0.036 0.000 2.046 65 L HA -0.128 4.209 4.340 -0.006 0.000 0.208 65 L C 2.491 179.298 176.870 -0.104 0.000 1.077 65 L CA 1.435 56.206 54.840 -0.114 0.000 0.747 65 L CB -0.903 40.996 42.059 -0.265 0.000 0.896 65 L HN 0.310 nan 8.230 nan 0.000 0.432 66 G N -1.826 106.923 108.800 -0.085 0.000 2.603 66 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.214 66 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.214 66 G C 1.538 176.422 174.900 -0.027 0.000 1.140 66 G CA -0.013 45.053 45.100 -0.056 0.000 0.800 66 G HN 0.216 nan 8.290 nan 0.000 0.533 67 Q N -0.514 119.277 119.800 -0.016 0.000 2.394 67 Q HA 0.190 4.526 4.340 -0.006 0.000 0.218 67 Q C 2.070 178.065 176.000 -0.008 0.000 0.907 67 Q CA 0.689 56.487 55.803 -0.007 0.000 0.919 67 Q CB 0.499 29.239 28.738 0.002 0.000 1.051 67 Q HN 0.541 nan 8.270 nan 0.000 0.538 68 Q N -0.915 118.879 119.800 -0.010 0.000 2.620 68 Q HA 0.259 4.595 4.340 -0.006 0.000 0.232 68 Q C -0.330 175.661 176.000 -0.016 0.000 0.836 68 Q CA 0.013 55.811 55.803 -0.009 0.000 0.938 68 Q CB 1.221 29.958 28.738 -0.002 0.000 1.242 68 Q HN 0.010 nan 8.270 nan 0.000 0.624 69 L N 1.030 122.240 121.223 -0.022 0.000 2.528 69 L HA 0.365 4.702 4.340 -0.006 0.000 0.267 69 L C -2.576 174.264 176.870 -0.049 0.000 0.961 69 L CA -1.840 52.982 54.840 -0.030 0.000 0.866 69 L CB 1.933 43.979 42.059 -0.022 0.000 1.248 69 L HN -0.164 nan 8.230 nan 0.000 0.404 70 P HA 0.156 nan 4.420 nan 0.000 0.220 70 P C 0.373 177.653 177.300 -0.033 0.000 1.148 70 P CA 1.272 64.348 63.100 -0.040 0.000 0.803 70 P CB 0.154 31.829 31.700 -0.042 0.000 0.782 71 G N -1.068 107.708 108.800 -0.039 0.000 2.526 71 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.250 71 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.250 71 G C -0.936 173.947 174.900 -0.027 0.000 1.289 71 G CA -0.654 44.429 45.100 -0.029 0.000 0.947 71 G HN 0.297 nan 8.290 nan 0.000 0.517 72 K N 0.986 121.376 120.400 -0.017 0.000 2.477 72 K HA 0.300 4.617 4.320 -0.006 0.000 0.275 72 K C 1.554 178.147 176.600 -0.012 0.000 1.054 72 K CA 1.964 58.243 56.287 -0.012 0.000 1.135 72 K CB -0.623 31.872 32.500 -0.007 0.000 0.854 72 K HN 2.494 nan 8.250 nan 0.000 0.484 73 G N 2.313 111.107 108.800 -0.010 0.000 2.234 73 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.235 73 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.235 73 G C -0.012 174.882 174.900 -0.010 0.000 0.997 73 G CA 0.159 45.255 45.100 -0.006 0.000 0.623 73 G HN 0.657 nan 8.290 nan 0.000 0.514 74 S N 0.477 116.163 115.700 -0.024 0.000 2.558 74 S HA 0.497 4.963 4.470 -0.006 0.000 0.288 74 S C 0.405 174.990 174.600 -0.025 0.000 1.318 74 S CA 0.378 58.556 58.200 -0.036 0.000 1.056 74 S CB 0.805 63.962 63.200 -0.072 0.000 0.853 74 S HN 0.428 nan 8.310 nan 0.000 0.505 75 I N 2.449 123.016 120.570 -0.006 0.000 2.436 75 I HA 0.259 4.426 4.170 -0.006 0.000 0.289 75 I C -0.587 175.581 176.117 0.085 0.000 1.010 75 I CA -0.628 60.695 61.300 0.039 0.000 1.098 75 I CB 1.263 39.290 38.000 0.044 0.000 1.266 75 I HN 0.621 nan 8.210 nan 0.000 0.434 76 Y N 6.049 126.359 120.300 0.017 0.000 2.544 76 Y HA 0.094 4.644 4.550 0.000 0.000 0.330 76 Y C 0.969 176.877 175.900 0.014 0.000 1.136 76 Y CA -0.176 57.935 58.100 0.019 0.000 1.417 76 Y CB 0.840 39.317 38.460 0.029 0.000 1.229 76 Y HN 0.567 nan 8.280 nan 0.000 0.532 77 L N 3.528 124.910 121.223 0.265 0.000 2.500 77 L HA 0.397 4.734 4.340 -0.006 0.000 0.219 77 L C 0.877 177.788 176.870 0.068 0.000 1.057 77 L CA 0.283 55.194 54.840 0.119 0.000 0.854 77 L CB 0.481 42.590 42.059 0.083 0.000 1.078 77 L HN 0.715 nan 8.230 nan 0.000 0.480 78 G N -0.325 108.535 108.800 0.099 0.000 2.632 78 G HA2 0.510 4.466 3.960 -0.006 0.000 0.292 78 G HA3 0.510 4.466 3.960 -0.006 0.000 0.292 78 G C -2.124 172.786 174.900 0.017 0.000 1.465 78 G CA -0.192 44.910 45.100 0.004 0.000 0.824 78 G HN -0.144 nan 8.290 nan 0.000 0.509 79 Q N -0.003 119.761 119.800 -0.060 0.000 2.280 79 Q HA 0.602 4.938 4.340 -0.006 0.000 0.259 79 Q C -0.632 175.355 176.000 -0.022 0.000 0.964 79 Q CA -0.574 55.221 55.803 -0.013 0.000 0.844 79 Q CB 1.805 30.500 28.738 -0.072 0.000 1.334 79 Q HN 1.063 nan 8.270 nan 0.000 0.423 80 S N 3.835 119.524 115.700 -0.019 0.000 2.509 80 S HA 0.904 5.371 4.470 -0.006 0.000 0.297 80 S C -0.639 173.922 174.600 -0.065 0.000 1.118 80 S CA -0.654 57.523 58.200 -0.038 0.000 1.074 80 S CB 0.854 64.028 63.200 -0.043 0.000 1.038 80 S HN 0.583 nan 8.310 nan 0.000 0.498 81 L N 1.900 123.056 121.223 -0.112 0.000 2.436 81 L HA 0.602 4.939 4.340 -0.006 0.000 0.268 81 L C -0.666 175.949 176.870 -0.424 0.000 0.974 81 L CA -0.547 54.119 54.840 -0.291 0.000 0.826 81 L CB 2.566 44.410 42.059 -0.358 0.000 1.291 81 L HN 0.708 nan 8.230 nan 0.000 0.406 82 S N 2.076 117.472 115.700 -0.508 0.000 2.605 82 S HA 0.646 5.112 4.470 -0.006 0.000 0.308 82 S C -0.907 173.400 174.600 -0.488 0.000 1.113 82 S CA -0.452 57.530 58.200 -0.362 0.000 1.049 82 S CB 0.946 64.050 63.200 -0.159 0.000 1.001 82 S HN 0.271 nan 8.310 nan 0.000 0.480 83 F N 2.936 122.888 119.950 0.002 0.000 2.391 83 F HA 0.464 4.988 4.527 -0.005 0.000 0.359 83 F C 1.389 177.187 175.800 -0.004 0.000 1.122 83 F CA -0.594 57.400 58.000 -0.010 0.000 1.120 83 F CB 1.042 40.035 39.000 -0.013 0.000 1.142 83 F HN 0.377 nan 8.300 nan 0.000 0.483 84 K N 3.025 123.487 120.400 0.102 0.000 2.329 84 K HA 0.398 4.715 4.320 -0.006 0.000 0.198 84 K C 0.038 176.684 176.600 0.076 0.000 1.085 84 K CA 0.546 56.872 56.287 0.065 0.000 0.961 84 K CB 0.709 33.211 32.500 0.004 0.000 0.971 84 K HN 0.500 nan 8.250 nan 0.000 0.502 85 L N 2.208 123.468 121.223 0.060 0.000 2.393 85 L HA 0.403 4.739 4.340 -0.006 0.000 0.260 85 L C -2.529 174.336 176.870 -0.009 0.000 1.002 85 L CA -2.062 52.808 54.840 0.050 0.000 0.818 85 L CB 2.747 44.825 42.059 0.032 0.000 1.369 85 L HN -0.075 nan 8.230 nan 0.000 0.412 86 P HA 0.270 nan 4.420 nan 0.000 0.281 86 P C -1.236 175.786 177.300 -0.464 0.000 1.249 86 P CA -0.395 62.517 63.100 -0.314 0.000 0.810 86 P CB 2.050 33.504 31.700 -0.409 0.000 1.008 87 V N 3.110 122.753 119.914 -0.452 0.000 2.409 87 V HA 0.278 4.394 4.120 -0.006 0.000 0.291 87 V C -0.054 175.805 176.094 -0.392 0.000 1.020 87 V CA -0.463 61.639 62.300 -0.330 0.000 0.848 87 V CB 0.648 32.405 31.823 -0.110 0.000 0.990 87 V HN 0.352 nan 8.190 nan 0.000 0.430 88 F N 3.244 123.217 119.950 0.039 0.000 2.399 88 F HA 0.372 4.895 4.527 -0.005 0.000 0.342 88 F C 0.659 176.490 175.800 0.051 0.000 1.106 88 F CA -0.548 57.475 58.000 0.038 0.000 1.196 88 F CB 0.835 39.864 39.000 0.049 0.000 1.163 88 F HN 0.179 nan 8.300 nan 0.000 0.547 89 V N 3.016 123.071 119.914 0.235 0.000 2.644 89 V HA 0.261 4.377 4.120 -0.006 0.000 0.305 89 V C 1.043 177.233 176.094 0.160 0.000 1.053 89 V CA 1.436 63.838 62.300 0.170 0.000 1.186 89 V CB -0.024 31.887 31.823 0.147 0.000 0.895 89 V HN 1.104 nan 8.190 nan 0.000 0.490 90 G N 3.700 112.582 108.800 0.137 0.000 2.258 90 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.233 90 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.233 90 G C -0.038 174.915 174.900 0.089 0.000 1.006 90 G CA 0.056 45.217 45.100 0.101 0.000 0.620 90 G HN 0.663 nan 8.290 nan 0.000 0.511 91 D N 0.963 121.434 120.400 0.119 0.000 2.313 91 D HA 0.496 5.132 4.640 -0.006 0.000 0.247 91 D C 0.513 176.851 176.300 0.063 0.000 1.094 91 D CA -0.121 53.941 54.000 0.104 0.000 0.925 91 D CB 1.192 42.086 40.800 0.157 0.000 1.188 91 D HN 0.518 nan 8.370 nan 0.000 0.430 92 E N 0.348 120.572 120.200 0.040 0.000 2.319 92 E HA 0.437 4.784 4.350 -0.006 0.000 0.268 92 E C -0.814 175.802 176.600 0.026 0.000 1.050 92 E CA -0.747 55.654 56.400 0.001 0.000 0.878 92 E CB 1.059 30.755 29.700 -0.006 0.000 1.066 92 E HN 0.255 nan 8.360 nan 0.000 0.406 93 V N -0.042 119.873 119.914 0.002 0.000 3.102 93 V HA 0.675 4.792 4.120 -0.006 0.000 0.312 93 V C -0.691 175.430 176.094 0.046 0.000 1.135 93 V CA -0.728 61.602 62.300 0.049 0.000 1.022 93 V CB 1.992 33.853 31.823 0.065 0.000 1.056 93 V HN 0.658 nan 8.190 nan 0.000 0.436 94 T N 2.207 116.830 114.554 0.114 0.000 2.841 94 T HA 0.811 5.158 4.350 -0.006 0.000 0.285 94 T C -0.164 174.652 174.700 0.194 0.000 0.991 94 T CA 0.114 62.289 62.100 0.124 0.000 0.966 94 T CB 1.310 70.253 68.868 0.124 0.000 0.962 94 T HN 1.389 nan 8.240 nan 0.000 0.438 95 A N 3.513 126.428 122.820 0.159 0.000 2.305 95 A HA 0.748 5.065 4.320 -0.006 0.000 0.322 95 A C -0.232 177.499 177.584 0.246 0.000 1.187 95 A CA -0.664 51.516 52.037 0.238 0.000 0.825 95 A CB 0.615 19.727 19.000 0.186 0.000 1.164 95 A HN 0.826 nan 8.150 nan 0.000 0.498 96 E N 0.687 121.064 120.200 0.294 0.000 2.275 96 E HA 0.513 4.860 4.350 -0.006 0.000 0.270 96 E C -1.099 175.559 176.600 0.096 0.000 0.882 96 E CA -0.814 55.697 56.400 0.186 0.000 0.758 96 E CB 2.406 32.234 29.700 0.214 0.000 1.195 96 E HN 0.660 nan 8.360 nan 0.000 0.419 97 V N -0.410 119.525 119.914 0.036 0.000 2.823 97 V HA 0.746 4.863 4.120 -0.006 0.000 0.312 97 V C -0.700 175.377 176.094 -0.028 0.000 1.072 97 V CA -0.670 61.602 62.300 -0.046 0.000 0.937 97 V CB 1.998 33.782 31.823 -0.064 0.000 1.013 97 V HN 0.827 nan 8.190 nan 0.000 0.430 98 E N 2.275 122.446 120.200 -0.048 0.000 2.304 98 E HA 0.565 4.911 4.350 -0.006 0.000 0.277 98 E C -1.662 174.914 176.600 -0.040 0.000 0.898 98 E CA -0.792 55.590 56.400 -0.031 0.000 0.764 98 E CB 2.590 32.280 29.700 -0.016 0.000 1.216 98 E HN 0.761 nan 8.360 nan 0.000 0.419 99 V N 4.005 123.900 119.914 -0.032 0.000 2.521 99 V HA 0.067 4.184 4.120 -0.006 0.000 0.286 99 V C 1.260 177.338 176.094 -0.026 0.000 1.034 99 V CA 1.094 63.375 62.300 -0.032 0.000 1.045 99 V CB 0.813 32.621 31.823 -0.025 0.000 0.974 99 V HN 0.943 nan 8.190 nan 0.000 0.480 100 T N 0.934 115.471 114.554 -0.028 0.000 2.971 100 T HA 0.603 4.949 4.350 -0.006 0.000 0.252 100 T C 0.342 175.031 174.700 -0.018 0.000 1.022 100 T CA 0.467 62.554 62.100 -0.023 0.000 0.980 100 T CB 0.584 69.436 68.868 -0.026 0.000 1.044 100 T HN 1.059 nan 8.240 nan 0.000 0.501 101 A N 0.772 123.580 122.820 -0.019 0.000 2.566 101 A HA 0.709 5.025 4.320 -0.006 0.000 0.297 101 A C -1.879 175.697 177.584 -0.013 0.000 1.059 101 A CA -0.860 51.169 52.037 -0.014 0.000 0.691 101 A CB 1.057 20.049 19.000 -0.013 0.000 1.282 101 A HN 0.345 nan 8.150 nan 0.000 0.401 102 L N 2.513 123.730 121.223 -0.011 0.000 2.415 102 L HA 0.465 4.802 4.340 -0.006 0.000 0.268 102 L C 0.268 177.134 176.870 -0.007 0.000 0.984 102 L CA -0.511 54.323 54.840 -0.009 0.000 0.853 102 L CB 1.789 43.843 42.059 -0.010 0.000 1.215 102 L HN 0.826 nan 8.230 nan 0.000 0.419 103 R N 1.594 122.091 120.500 -0.005 0.000 2.694 103 R HA 0.104 4.440 4.340 -0.006 0.000 0.268 103 R C 0.409 176.707 176.300 -0.003 0.000 1.061 103 R CA 0.021 56.119 56.100 -0.003 0.000 1.133 103 R CB 1.010 31.309 30.300 -0.002 0.000 1.020 103 R HN 0.593 nan 8.270 nan 0.000 0.475 104 E N 0.758 120.957 120.200 -0.002 0.000 2.526 104 E HA -0.061 4.286 4.350 -0.006 0.000 0.208 104 E C 0.214 176.814 176.600 -0.001 0.000 0.997 104 E CA 0.119 56.518 56.400 -0.002 0.000 0.961 104 E CB 0.503 30.202 29.700 -0.002 0.000 1.030 104 E HN 0.621 nan 8.360 nan 0.000 0.483 105 D N 0.932 121.331 120.400 -0.001 0.000 2.327 105 D HA 0.001 4.638 4.640 -0.006 0.000 0.205 105 D C 0.472 176.773 176.300 0.001 0.000 0.989 105 D CA 0.505 54.505 54.000 0.000 0.000 0.873 105 D CB 0.419 41.220 40.800 0.001 0.000 0.955 105 D HN -0.066 nan 8.370 nan 0.000 0.515 106 K N 0.217 120.617 120.400 0.001 0.000 2.551 106 K HA 0.306 4.623 4.320 -0.006 0.000 0.269 106 K C -2.828 173.773 176.600 0.001 0.000 0.949 106 K CA -1.721 54.567 56.287 0.002 0.000 0.849 106 K CB 2.989 35.491 32.500 0.004 0.000 1.411 106 K HN -0.222 nan 8.250 nan 0.000 0.432 107 P HA 0.172 nan 4.420 nan 0.000 0.241 107 P C -0.810 176.490 177.300 0.000 0.000 1.760 107 P CA 0.286 63.386 63.100 -0.000 0.000 1.081 107 P CB -0.289 31.411 31.700 -0.000 0.000 1.975 108 I N 1.262 121.832 120.570 -0.000 0.000 2.608 108 I HA 0.652 4.818 4.170 -0.006 0.000 0.295 108 I C -0.072 176.043 176.117 -0.004 0.000 1.049 108 I CA -1.112 60.189 61.300 0.001 0.000 1.063 108 I CB 2.493 40.496 38.000 0.006 0.000 1.248 108 I HN 0.112 nan 8.210 nan 0.000 0.424 109 A N 3.450 126.266 122.820 -0.007 0.000 2.401 109 A HA 0.866 5.183 4.320 -0.006 0.000 0.310 109 A C -0.690 176.886 177.584 -0.014 0.000 1.075 109 A CA -0.493 51.536 52.037 -0.014 0.000 0.746 109 A CB 1.699 20.686 19.000 -0.022 0.000 1.277 109 A HN 0.605 nan 8.150 nan 0.000 0.425 110 T N 1.659 116.202 114.554 -0.019 0.000 2.829 110 T HA 0.644 4.990 4.350 -0.006 0.000 0.280 110 T C -0.905 173.772 174.700 -0.038 0.000 0.999 110 T CA -0.083 62.004 62.100 -0.023 0.000 0.983 110 T CB 0.675 69.532 68.868 -0.019 0.000 0.968 110 T HN 0.423 nan 8.240 nan 0.000 0.446 111 L N 1.841 123.030 121.223 -0.056 0.000 2.422 111 L HA 0.514 4.850 4.340 -0.006 0.000 0.264 111 L C 0.353 177.154 176.870 -0.115 0.000 0.984 111 L CA -0.696 54.096 54.840 -0.080 0.000 0.819 111 L CB 2.111 44.113 42.059 -0.095 0.000 1.330 111 L HN 0.508 nan 8.230 nan 0.000 0.410 112 T N 1.046 115.533 114.554 -0.111 0.000 2.832 112 T HA 0.511 4.857 4.350 -0.006 0.000 0.296 112 T C -0.048 174.516 174.700 -0.228 0.000 0.968 112 T CA -0.333 61.684 62.100 -0.138 0.000 1.107 112 T CB 0.512 69.332 68.868 -0.079 0.000 0.916 112 T HN 0.718 nan 8.240 nan 0.000 0.517 113 T N 2.574 116.897 114.554 -0.385 0.000 2.809 113 T HA 0.695 5.042 4.350 -0.006 0.000 0.284 113 T C -0.445 173.940 174.700 -0.526 0.000 0.992 113 T CA -1.123 60.504 62.100 -0.788 0.000 0.957 113 T CB 1.031 68.912 68.868 -1.646 0.000 0.942 113 T HN 0.489 nan 8.240 nan 0.000 0.439 114 R N 2.477 122.900 120.500 -0.128 0.000 2.744 114 R HA 0.654 4.991 4.340 -0.006 0.000 0.279 114 R C -0.933 175.528 176.300 0.268 0.000 0.977 114 R CA -1.099 55.043 56.100 0.071 0.000 0.906 114 R CB 1.963 32.233 30.300 -0.050 0.000 1.197 114 R HN 0.514 nan 8.270 nan 0.000 0.463 115 I N 2.968 123.577 120.570 0.065 0.000 2.406 115 I HA 0.373 4.540 4.170 -0.006 0.000 0.290 115 I C -0.713 175.299 176.117 -0.175 0.000 0.999 115 I CA -0.602 60.723 61.300 0.041 0.000 1.124 115 I CB 1.279 39.272 38.000 -0.012 0.000 1.289 115 I HN 0.487 nan 8.210 nan 0.000 0.441 116 F N 3.393 123.385 119.950 0.070 0.000 2.480 116 F HA 0.414 4.937 4.527 -0.007 0.000 0.329 116 F C 1.227 177.051 175.800 0.040 0.000 1.091 116 F CA -0.475 57.555 58.000 0.050 0.000 0.972 116 F CB 1.884 40.910 39.000 0.044 0.000 1.150 116 F HN 0.492 nan 8.300 nan 0.000 0.467 117 T N -1.350 113.330 114.554 0.209 0.000 2.726 117 T HA 0.060 4.407 4.350 -0.006 0.000 0.294 117 T C 1.028 175.815 174.700 0.145 0.000 1.013 117 T CA -0.408 61.775 62.100 0.138 0.000 0.996 117 T CB 0.811 69.746 68.868 0.111 0.000 1.016 117 T HN 0.783 nan 8.240 nan 0.000 0.529 118 Q N 0.240 120.107 119.800 0.112 0.000 2.170 118 Q HA -0.032 4.305 4.340 -0.006 0.000 0.203 118 Q C 2.124 178.176 176.000 0.087 0.000 0.976 118 Q CA 1.625 57.482 55.803 0.090 0.000 0.858 118 Q CB -0.887 27.903 28.738 0.087 0.000 0.907 118 Q HN 0.972 nan 8.270 nan 0.000 0.433 119 G N -1.169 107.694 108.800 0.105 0.000 2.920 119 G HA2 0.196 4.153 3.960 -0.006 0.000 0.208 119 G HA3 0.196 4.153 3.960 -0.006 0.000 0.208 119 G C 0.781 175.738 174.900 0.096 0.000 1.159 119 G CA 0.259 45.414 45.100 0.093 0.000 0.784 119 G HN 0.569 nan 8.290 nan 0.000 0.535 120 G N -1.484 107.392 108.800 0.125 0.000 2.132 120 G HA2 0.155 4.111 3.960 -0.006 0.000 0.234 120 G HA3 0.155 4.111 3.960 -0.006 0.000 0.234 120 G C 0.321 175.391 174.900 0.283 0.000 0.989 120 G CA 0.180 45.359 45.100 0.133 0.000 0.676 120 G HN 1.329 nan 8.290 nan 0.000 0.522 121 A N -0.466 122.533 122.820 0.297 0.000 2.312 121 A HA 0.829 5.146 4.320 -0.006 0.000 0.328 121 A C 0.161 177.865 177.584 0.199 0.000 1.158 121 A CA -0.626 51.570 52.037 0.264 0.000 0.821 121 A CB 1.278 20.364 19.000 0.144 0.000 1.170 121 A HN 1.370 nan 8.150 nan 0.000 0.490 122 L N 2.275 123.511 121.223 0.021 0.000 2.500 122 L HA 0.417 4.754 4.340 -0.006 0.000 0.272 122 L C 1.037 177.799 176.870 -0.181 0.000 1.149 122 L CA 1.103 55.731 54.840 -0.353 0.000 0.897 122 L CB 0.637 42.514 42.059 -0.303 0.000 1.178 122 L HN 0.807 nan 8.230 nan 0.000 0.473 123 A N 4.423 127.125 122.820 -0.197 0.000 1.993 123 A HA 0.442 4.758 4.320 -0.006 0.000 0.207 123 A C 0.253 177.803 177.584 -0.057 0.000 1.224 123 A CA 0.480 52.471 52.037 -0.077 0.000 0.749 123 A CB 0.378 19.352 19.000 -0.045 0.000 0.884 123 A HN 0.456 nan 8.150 nan 0.000 0.467 124 V N -0.620 119.226 119.914 -0.113 0.000 2.808 124 V HA 0.634 4.750 4.120 -0.006 0.000 0.308 124 V C -0.589 175.443 176.094 -0.105 0.000 1.099 124 V CA -0.268 61.963 62.300 -0.115 0.000 0.920 124 V CB 1.672 33.459 31.823 -0.059 0.000 1.014 124 V HN 0.275 nan 8.190 nan 0.000 0.425 125 T N 1.786 116.253 114.554 -0.145 0.000 2.883 125 T HA 0.920 5.267 4.350 -0.006 0.000 0.301 125 T C -0.265 174.352 174.700 -0.138 0.000 1.158 125 T CA 0.442 62.467 62.100 -0.125 0.000 1.007 125 T CB 1.915 70.701 68.868 -0.137 0.000 1.186 125 T HN 1.584 nan 8.240 nan 0.000 0.499 126 G N 1.671 110.383 108.800 -0.146 0.000 2.336 126 G HA2 0.483 4.439 3.960 -0.006 0.000 0.286 126 G HA3 0.483 4.439 3.960 -0.006 0.000 0.286 126 G C -2.088 172.714 174.900 -0.163 0.000 1.269 126 G CA -0.669 44.349 45.100 -0.138 0.000 0.873 126 G HN 0.736 nan 8.290 nan 0.000 0.494 127 E N -0.837 119.288 120.200 -0.126 0.000 2.314 127 E HA 0.620 4.966 4.350 -0.006 0.000 0.272 127 E C -0.437 176.124 176.600 -0.065 0.000 0.884 127 E CA -0.768 55.564 56.400 -0.113 0.000 0.753 127 E CB 2.488 32.146 29.700 -0.069 0.000 1.213 127 E HN 0.846 nan 8.360 nan 0.000 0.432 128 A N 1.851 124.637 122.820 -0.056 0.000 2.340 128 A HA 0.698 5.014 4.320 -0.006 0.000 0.331 128 A C -0.835 176.777 177.584 0.047 0.000 1.140 128 A CA -0.591 51.484 52.037 0.063 0.000 0.801 128 A CB 1.180 20.221 19.000 0.068 0.000 1.234 128 A HN 0.316 nan 8.150 nan 0.000 0.469 129 V N 2.516 122.494 119.914 0.106 0.000 2.444 129 V HA 0.603 4.719 4.120 -0.006 0.000 0.294 129 V C -0.329 175.826 176.094 0.101 0.000 1.022 129 V CA -0.402 61.938 62.300 0.067 0.000 0.850 129 V CB 1.251 33.105 31.823 0.052 0.000 0.992 129 V HN 1.145 nan 8.190 nan 0.000 0.426 130 V N 1.894 121.832 119.914 0.041 0.000 2.925 130 V HA 0.665 4.782 4.120 -0.006 0.000 0.311 130 V C -0.560 175.542 176.094 0.012 0.000 1.104 130 V CA -1.151 61.165 62.300 0.026 0.000 0.954 130 V CB 1.933 33.722 31.823 -0.056 0.000 1.022 130 V HN 0.799 nan 8.190 nan 0.000 0.427 131 K N 3.529 123.940 120.400 0.019 0.000 2.276 131 K HA 0.550 4.866 4.320 -0.006 0.000 0.283 131 K C -0.416 176.182 176.600 -0.002 0.000 1.044 131 K CA -0.631 55.663 56.287 0.012 0.000 0.944 131 K CB 0.857 33.369 32.500 0.020 0.000 1.012 131 K HN 0.813 nan 8.250 nan 0.000 0.472 132 L N 5.799 127.019 121.223 -0.005 0.000 2.467 132 L HA 0.141 4.478 4.340 -0.006 0.000 0.270 132 L C -1.644 175.221 176.870 -0.008 0.000 1.205 132 L CA -1.770 53.064 54.840 -0.010 0.000 0.828 132 L CB -0.045 42.008 42.059 -0.009 0.000 1.101 132 L HN 0.638 nan 8.230 nan 0.000 0.479 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 133 P CB 0.000 31.694 31.700 -0.010 0.000 0.726