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 2rif_1_B DATA FIRST_RESID 2 DATA SEQUENCE IRTSELLKRP PVSLPETATI REVATELAKN RVGLAVLTAR DNPKRPVAVV DATA SEQUENCE SERDILRAVA QRLDLDGPAM PIANSPITVL DTDPVHVAAE KMRRHNIRHV DATA SEQUENCE VVVNKNGELV GVLSIRDLCF ERAILLELA 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.105 176.117 -0.020 0.000 1.063 2 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 2 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 3 R N 0.697 121.194 120.500 -0.006 0.000 2.828 3 R HA 0.515 4.855 4.340 0.000 0.000 0.264 3 R C 0.675 176.982 176.300 0.013 0.000 1.022 3 R CA -0.393 55.710 56.100 0.006 0.000 1.021 3 R CB 1.494 31.797 30.300 0.005 0.000 1.163 3 R HN -0.128 nan 8.270 nan 0.000 0.494 4 T N 0.743 115.310 114.554 0.021 0.000 2.635 4 T HA -0.216 4.134 4.350 0.000 0.000 0.267 4 T C 1.906 176.614 174.700 0.014 0.000 1.040 4 T CA 2.435 64.547 62.100 0.020 0.000 1.156 4 T CB -0.274 68.608 68.868 0.023 0.000 0.863 4 T HN 0.773 nan 8.240 nan 0.000 0.430 5 S N 1.796 117.504 115.700 0.012 0.000 2.419 5 S HA -0.155 4.315 4.470 0.000 0.000 0.235 5 S C 1.782 176.387 174.600 0.009 0.000 1.019 5 S CA 1.184 59.390 58.200 0.010 0.000 0.982 5 S CB -0.514 62.692 63.200 0.009 0.000 0.789 5 S HN 0.630 nan 8.310 nan 0.000 0.490 6 E N 0.622 120.827 120.200 0.008 0.000 2.268 6 E HA 0.053 4.403 4.350 0.000 0.000 0.195 6 E C 1.281 177.886 176.600 0.008 0.000 0.995 6 E CA 0.471 56.876 56.400 0.007 0.000 0.836 6 E CB -0.097 29.605 29.700 0.005 0.000 0.763 6 E HN 0.393 nan 8.360 nan 0.000 0.491 7 L N 0.501 121.729 121.223 0.008 0.000 2.529 7 L HA 0.149 4.489 4.340 0.000 0.000 0.223 7 L C 0.657 177.533 176.870 0.010 0.000 1.113 7 L CA 0.420 55.265 54.840 0.008 0.000 0.861 7 L CB -0.545 41.516 42.059 0.003 0.000 1.012 7 L HN 0.132 nan 8.230 nan 0.000 0.461 8 L N 0.581 121.810 121.223 0.011 0.000 2.462 8 L HA -0.045 4.295 4.340 0.000 0.000 0.272 8 L C 1.295 178.174 176.870 0.015 0.000 1.166 8 L CA 0.042 54.891 54.840 0.014 0.000 0.880 8 L CB 0.391 42.459 42.059 0.013 0.000 1.142 8 L HN -0.024 nan 8.230 nan 0.000 0.473 9 K N 2.384 122.795 120.400 0.019 0.000 2.308 9 K HA 0.206 4.526 4.320 0.000 0.000 0.197 9 K C -0.072 176.539 176.600 0.019 0.000 1.049 9 K CA 0.607 56.906 56.287 0.020 0.000 0.991 9 K CB 0.493 33.008 32.500 0.025 0.000 0.836 9 K HN 0.480 nan 8.250 nan 0.000 0.500 10 R N -0.429 120.083 120.500 0.019 0.000 2.817 10 R HA 0.416 4.757 4.340 0.000 0.000 0.268 10 R C -2.669 173.640 176.300 0.015 0.000 1.027 10 R CA -1.961 54.150 56.100 0.018 0.000 0.928 10 R CB 0.443 30.756 30.300 0.021 0.000 1.228 10 R HN -0.180 nan 8.270 nan 0.000 0.469 11 P HA 0.170 nan 4.420 nan 0.000 0.274 11 P C -2.438 174.868 177.300 0.010 0.000 1.231 11 P CA -1.161 61.945 63.100 0.010 0.000 0.790 11 P CB -0.055 31.650 31.700 0.007 0.000 0.951 12 P HA 0.013 nan 4.420 nan 0.000 0.267 12 P C -0.720 176.581 177.300 0.002 0.000 1.205 12 P CA 0.169 63.273 63.100 0.006 0.000 0.765 12 P CB 0.351 32.052 31.700 0.002 0.000 0.828 13 V N 3.915 123.829 119.914 -0.000 0.000 2.368 13 V HA 0.336 4.456 4.120 0.000 0.000 0.266 13 V C 0.754 176.839 176.094 -0.014 0.000 1.045 13 V CA 0.303 62.599 62.300 -0.006 0.000 0.899 13 V CB 0.319 32.139 31.823 -0.006 0.000 1.006 13 V HN 0.861 nan 8.190 nan 0.000 0.470 14 S N 5.700 121.393 115.700 -0.012 0.000 2.579 14 S HA 0.908 5.378 4.470 0.000 0.000 0.272 14 S C -1.329 173.263 174.600 -0.013 0.000 1.141 14 S CA -0.881 57.310 58.200 -0.016 0.000 0.843 14 S CB 2.087 65.279 63.200 -0.013 0.000 1.122 14 S HN 0.268 nan 8.310 nan 0.000 0.468 15 L N 0.545 121.758 121.223 -0.015 0.000 2.327 15 L HA 0.752 5.092 4.340 0.000 0.000 0.258 15 L C -2.683 174.179 176.870 -0.012 0.000 1.024 15 L CA -2.112 52.721 54.840 -0.013 0.000 0.825 15 L CB 1.345 43.395 42.059 -0.014 0.000 1.386 15 L HN 0.465 nan 8.230 nan 0.000 0.417 16 P HA 0.097 nan 4.420 nan 0.000 0.272 16 P C 0.073 177.366 177.300 -0.011 0.000 1.230 16 P CA -0.388 62.706 63.100 -0.010 0.000 0.788 16 P CB 0.385 32.081 31.700 -0.008 0.000 0.949 17 E N -0.232 119.962 120.200 -0.011 0.000 2.333 17 E HA -0.163 4.187 4.350 0.000 0.000 0.198 17 E C 0.821 177.415 176.600 -0.010 0.000 1.007 17 E CA 1.426 57.819 56.400 -0.012 0.000 0.845 17 E CB -0.937 28.756 29.700 -0.011 0.000 0.766 17 E HN 0.465 nan 8.360 nan 0.000 0.507 18 T N -1.398 113.150 114.554 -0.009 0.000 3.148 18 T HA 0.360 4.710 4.350 0.000 0.000 0.253 18 T C 0.842 175.537 174.700 -0.008 0.000 1.134 18 T CA 0.010 62.105 62.100 -0.008 0.000 1.051 18 T CB 0.070 68.934 68.868 -0.006 0.000 0.959 18 T HN 0.340 nan 8.240 nan 0.000 0.525 19 A N 2.429 125.244 122.820 -0.009 0.000 2.445 19 A HA 0.511 4.831 4.320 0.000 0.000 0.242 19 A C 1.011 178.590 177.584 -0.009 0.000 1.075 19 A CA -0.193 51.839 52.037 -0.009 0.000 0.777 19 A CB -0.018 18.975 19.000 -0.011 0.000 1.013 19 A HN 0.637 nan 8.150 nan 0.000 0.493 20 T N -0.394 114.155 114.554 -0.008 0.000 2.847 20 T HA 0.456 4.806 4.350 0.000 0.000 0.279 20 T C 1.274 175.969 174.700 -0.009 0.000 0.984 20 T CA -0.228 61.868 62.100 -0.008 0.000 0.988 20 T CB 0.380 69.244 68.868 -0.006 0.000 1.040 20 T HN 0.377 nan 8.240 nan 0.000 0.528 21 I N 0.076 120.641 120.570 -0.008 0.000 2.226 21 I HA -0.105 4.066 4.170 0.000 0.000 0.245 21 I C 3.102 179.214 176.117 -0.009 0.000 1.100 21 I CA 1.313 62.608 61.300 -0.009 0.000 1.374 21 I CB -0.365 37.630 38.000 -0.008 0.000 1.057 21 I HN 0.716 nan 8.210 nan 0.000 0.413 22 R N 1.016 121.512 120.500 -0.007 0.000 2.092 22 R HA -0.167 4.173 4.340 0.000 0.000 0.231 22 R C 2.130 178.426 176.300 -0.006 0.000 1.119 22 R CA 1.405 57.502 56.100 -0.006 0.000 0.970 22 R CB -0.041 30.256 30.300 -0.004 0.000 0.864 22 R HN 0.377 nan 8.270 nan 0.000 0.440 23 E N -0.387 119.809 120.200 -0.007 0.000 2.118 23 E HA -0.179 4.171 4.350 0.000 0.000 0.195 23 E C 1.914 178.509 176.600 -0.009 0.000 0.992 23 E CA 1.554 57.950 56.400 -0.007 0.000 0.804 23 E CB 0.084 29.780 29.700 -0.007 0.000 0.741 23 E HN 0.159 nan 8.360 nan 0.000 0.458 24 V N 1.148 121.055 119.914 -0.012 0.000 2.358 24 V HA -0.256 3.864 4.120 0.000 0.000 0.246 24 V C 2.305 178.390 176.094 -0.015 0.000 1.047 24 V CA 1.740 64.030 62.300 -0.016 0.000 1.035 24 V CB -0.690 31.121 31.823 -0.020 0.000 0.658 24 V HN 0.322 nan 8.190 nan 0.000 0.452 25 A N -0.004 122.809 122.820 -0.011 0.000 1.908 25 A HA -0.246 4.074 4.320 0.000 0.000 0.218 25 A C 2.405 179.985 177.584 -0.006 0.000 1.181 25 A CA 2.629 54.661 52.037 -0.009 0.000 0.627 25 A CB -1.027 17.970 19.000 -0.006 0.000 0.818 25 A HN 0.512 nan 8.150 nan 0.000 0.445 26 T N -0.611 113.940 114.554 -0.005 0.000 2.746 26 T HA -0.127 4.223 4.350 0.000 0.000 0.267 26 T C 1.899 176.597 174.700 -0.003 0.000 1.039 26 T CA 1.710 63.808 62.100 -0.003 0.000 1.142 26 T CB -0.217 68.649 68.868 -0.003 0.000 0.866 26 T HN 0.573 nan 8.240 nan 0.000 0.444 27 E N 0.826 121.023 120.200 -0.006 0.000 2.150 27 E HA 0.028 4.378 4.350 0.000 0.000 0.193 27 E C 1.995 178.591 176.600 -0.007 0.000 0.985 27 E CA 0.709 57.105 56.400 -0.007 0.000 0.814 27 E CB -0.440 29.254 29.700 -0.010 0.000 0.752 27 E HN 0.445 nan 8.360 nan 0.000 0.466 28 L N -0.540 120.678 121.223 -0.009 0.000 2.072 28 L HA -0.063 4.277 4.340 0.000 0.000 0.205 28 L C 2.406 179.277 176.870 0.001 0.000 1.079 28 L CA 1.048 55.883 54.840 -0.008 0.000 0.752 28 L CB -0.484 41.566 42.059 -0.015 0.000 0.906 28 L HN 0.180 nan 8.230 nan 0.000 0.436 29 A N -0.082 122.739 122.820 0.002 0.000 1.898 29 A HA -0.231 4.089 4.320 0.000 0.000 0.216 29 A C 2.355 179.943 177.584 0.007 0.000 1.181 29 A CA 1.696 53.736 52.037 0.006 0.000 0.620 29 A CB -0.363 18.640 19.000 0.004 0.000 0.819 29 A HN 0.275 nan 8.150 nan 0.000 0.442 30 K N -0.406 119.997 120.400 0.005 0.000 2.211 30 K HA -0.058 4.263 4.320 0.000 0.000 0.203 30 K C 0.993 177.597 176.600 0.007 0.000 1.050 30 K CA 1.325 57.615 56.287 0.005 0.000 0.945 30 K CB -0.061 32.441 32.500 0.003 0.000 0.732 30 K HN 0.477 nan 8.250 nan 0.000 0.451 31 N N 0.505 119.210 118.700 0.008 0.000 2.236 31 N HA 0.033 4.773 4.740 0.000 0.000 0.196 31 N C -0.591 174.930 175.510 0.018 0.000 1.114 31 N CA 0.090 53.147 53.050 0.012 0.000 0.859 31 N CB 0.616 39.108 38.487 0.009 0.000 0.982 31 N HN 0.028 nan 8.380 nan 0.000 0.493 32 R N 0.429 120.940 120.500 0.019 0.000 3.264 32 R HA -0.138 4.202 4.340 0.000 0.000 0.251 32 R C -0.514 175.810 176.300 0.039 0.000 0.971 32 R CA 0.368 56.484 56.100 0.027 0.000 0.658 32 R CB -1.893 28.424 30.300 0.027 0.000 1.095 32 R HN 0.165 nan 8.270 nan 0.000 0.443 33 V N -4.717 115.219 119.914 0.036 0.000 3.126 33 V HA 0.916 5.036 4.120 0.000 0.000 0.314 33 V C 1.050 177.171 176.094 0.045 0.000 1.138 33 V CA -0.043 62.290 62.300 0.055 0.000 1.034 33 V CB 2.191 34.039 31.823 0.042 0.000 1.075 33 V HN 0.102 nan 8.190 nan 0.000 0.442 34 G N 0.051 108.899 108.800 0.080 0.000 2.719 34 G HA2 0.351 4.311 3.960 0.000 0.000 0.211 34 G HA3 0.351 4.311 3.960 0.000 0.000 0.211 34 G C -0.125 174.675 174.900 -0.166 0.000 1.140 34 G CA 0.508 45.631 45.100 0.038 0.000 0.790 34 G HN 0.683 nan 8.290 nan 0.000 0.529 35 L N 0.189 121.214 121.223 -0.331 0.000 2.354 35 L HA 0.847 5.187 4.340 0.000 0.000 0.264 35 L C -0.992 175.763 176.870 -0.192 0.000 1.008 35 L CA -0.785 53.821 54.840 -0.391 0.000 0.819 35 L CB 2.347 43.930 42.059 -0.792 0.000 1.339 35 L HN 0.027 nan 8.230 nan 0.000 0.420 36 A N 3.409 126.147 122.820 -0.136 0.000 2.374 36 A HA 0.735 5.055 4.320 0.000 0.000 0.305 36 A C -1.400 176.142 177.584 -0.069 0.000 1.053 36 A CA -0.567 51.422 52.037 -0.080 0.000 0.726 36 A CB 1.527 20.494 19.000 -0.055 0.000 1.229 36 A HN 0.429 nan 8.150 nan 0.000 0.431 37 V N 3.398 123.282 119.914 -0.051 0.000 2.461 37 V HA 0.246 4.366 4.120 0.000 0.000 0.275 37 V C 0.064 176.139 176.094 -0.030 0.000 1.047 37 V CA -0.142 62.134 62.300 -0.040 0.000 0.955 37 V CB 1.026 32.831 31.823 -0.029 0.000 0.988 37 V HN 0.717 nan 8.190 nan 0.000 0.471 38 L N 5.738 126.944 121.223 -0.029 0.000 2.260 38 L HA 0.399 4.739 4.340 0.000 0.000 0.289 38 L C 0.773 177.631 176.870 -0.019 0.000 1.057 38 L CA -0.164 54.662 54.840 -0.023 0.000 0.811 38 L CB 1.281 43.326 42.059 -0.023 0.000 1.184 38 L HN 0.828 nan 8.230 nan 0.000 0.429 39 T N 0.469 115.014 114.554 -0.015 0.000 2.918 39 T HA 0.675 5.025 4.350 0.000 0.000 0.283 39 T C 0.356 175.050 174.700 -0.011 0.000 1.001 39 T CA -0.824 61.268 62.100 -0.012 0.000 1.041 39 T CB 1.802 70.664 68.868 -0.010 0.000 1.028 39 T HN 0.588 nan 8.240 nan 0.000 0.511 40 A N 1.680 124.495 122.820 -0.009 0.000 2.406 40 A HA 0.329 4.649 4.320 0.000 0.000 0.243 40 A C 1.534 179.113 177.584 -0.007 0.000 1.082 40 A CA -0.471 51.562 52.037 -0.008 0.000 0.786 40 A CB 0.034 19.030 19.000 -0.007 0.000 1.029 40 A HN 1.001 nan 8.150 nan 0.000 0.495 41 R N 0.335 120.832 120.500 -0.006 0.000 2.061 41 R HA -0.124 4.216 4.340 0.000 0.000 0.230 41 R C 1.503 177.800 176.300 -0.005 0.000 1.140 41 R CA 1.703 57.800 56.100 -0.006 0.000 0.940 41 R CB -0.400 29.896 30.300 -0.005 0.000 0.839 41 R HN 0.910 nan 8.270 nan 0.000 0.429 42 D N -0.097 120.301 120.400 -0.004 0.000 2.144 42 D HA -0.131 4.510 4.640 0.000 0.000 0.200 42 D C 0.278 176.576 176.300 -0.004 0.000 0.978 42 D CA 0.950 54.948 54.000 -0.004 0.000 0.833 42 D CB -0.389 40.409 40.800 -0.004 0.000 0.961 42 D HN 0.012 nan 8.370 nan 0.000 0.470 43 N N 0.170 118.867 118.700 -0.004 0.000 2.626 43 N HA 0.260 5.000 4.740 0.000 0.000 0.249 43 N C -2.379 173.129 175.510 -0.005 0.000 1.021 43 N CA -2.144 50.903 53.050 -0.004 0.000 0.886 43 N CB 2.004 40.488 38.487 -0.004 0.000 1.149 43 N HN -0.273 nan 8.380 nan 0.000 0.517 44 P HA -0.017 nan 4.420 nan 0.000 0.234 44 P C 0.746 178.044 177.300 -0.005 0.000 1.167 44 P CA 0.837 63.934 63.100 -0.005 0.000 0.763 44 P CB 0.432 32.130 31.700 -0.004 0.000 0.835 45 K N -0.952 119.446 120.400 -0.004 0.000 2.314 45 K HA 0.041 4.361 4.320 0.000 0.000 0.198 45 K C 1.037 177.634 176.600 -0.005 0.000 1.045 45 K CA 0.161 56.446 56.287 -0.004 0.000 0.988 45 K CB 0.184 32.682 32.500 -0.003 0.000 0.783 45 K HN 0.159 nan 8.250 nan 0.000 0.484 46 R N 2.970 123.466 120.500 -0.006 0.000 2.216 46 R HA 0.113 4.454 4.340 0.000 0.000 0.332 46 R C -2.494 173.801 176.300 -0.009 0.000 1.056 46 R CA -1.633 54.463 56.100 -0.007 0.000 0.901 46 R CB 0.750 31.046 30.300 -0.006 0.000 1.039 46 R HN -0.153 nan 8.270 nan 0.000 0.456 47 P HA -0.000 nan 4.420 nan 0.000 0.282 47 P C 0.523 177.813 177.300 -0.016 0.000 1.274 47 P CA -0.107 62.984 63.100 -0.014 0.000 0.770 47 P CB 1.455 33.146 31.700 -0.015 0.000 0.867 48 V N 1.111 121.015 119.914 -0.017 0.000 3.263 48 V HA 0.600 4.721 4.120 0.000 0.000 0.248 48 V C 0.590 176.672 176.094 -0.020 0.000 1.145 48 V CA 0.848 63.138 62.300 -0.017 0.000 1.107 48 V CB -0.475 31.339 31.823 -0.014 0.000 0.797 48 V HN 0.630 nan 8.190 nan 0.000 0.467 49 A N 0.011 122.817 122.820 -0.024 0.000 2.564 49 A HA 0.827 5.147 4.320 0.000 0.000 0.291 49 A C -0.981 176.582 177.584 -0.034 0.000 1.102 49 A CA 0.045 52.065 52.037 -0.028 0.000 0.660 49 A CB 1.648 20.633 19.000 -0.025 0.000 1.283 49 A HN 1.418 nan 8.150 nan 0.000 0.430 50 V N -2.020 117.869 119.914 -0.041 0.000 2.876 50 V HA 0.924 5.044 4.120 0.000 0.000 0.312 50 V C -0.944 175.117 176.094 -0.054 0.000 1.085 50 V CA -0.794 61.474 62.300 -0.053 0.000 0.945 50 V CB 1.356 33.142 31.823 -0.063 0.000 1.017 50 V HN 1.078 nan 8.190 nan 0.000 0.428 51 V N 2.546 122.420 119.914 -0.065 0.000 2.577 51 V HA 0.711 4.831 4.120 0.000 0.000 0.303 51 V C 0.104 176.148 176.094 -0.083 0.000 1.042 51 V CA -0.059 62.206 62.300 -0.059 0.000 0.872 51 V CB 1.614 33.411 31.823 -0.043 0.000 0.998 51 V HN 1.195 nan 8.190 nan 0.000 0.423 52 S N 1.983 117.640 115.700 -0.073 0.000 2.638 52 S HA 0.347 4.817 4.470 0.000 0.000 0.298 52 S C 1.191 175.765 174.600 -0.043 0.000 1.111 52 S CA -0.115 58.035 58.200 -0.083 0.000 1.027 52 S CB 1.629 64.790 63.200 -0.065 0.000 1.064 52 S HN 0.947 nan 8.310 nan 0.000 0.525 53 E N 2.159 122.339 120.200 -0.033 0.000 2.209 53 E HA -0.254 4.096 4.350 0.000 0.000 0.196 53 E C 1.764 178.364 176.600 -0.000 0.000 0.993 53 E CA 1.058 57.453 56.400 -0.010 0.000 0.819 53 E CB -0.258 29.444 29.700 0.004 0.000 0.745 53 E HN 0.539 nan 8.360 nan 0.000 0.477 54 R N 1.582 122.085 120.500 0.005 0.000 2.081 54 R HA -0.143 4.197 4.340 0.000 0.000 0.235 54 R C 1.708 178.010 176.300 0.002 0.000 1.131 54 R CA 2.170 58.276 56.100 0.010 0.000 0.960 54 R CB -0.322 29.989 30.300 0.018 0.000 0.856 54 R HN 0.243 nan 8.270 nan 0.000 0.436 55 D N -0.093 120.304 120.400 -0.006 0.000 2.144 55 D HA -0.115 4.526 4.640 0.000 0.000 0.200 55 D C 1.948 178.244 176.300 -0.007 0.000 0.978 55 D CA 1.469 55.464 54.000 -0.008 0.000 0.833 55 D CB -0.061 40.730 40.800 -0.015 0.000 0.961 55 D HN 0.335 nan 8.370 nan 0.000 0.470 56 I N 0.661 121.226 120.570 -0.008 0.000 2.315 56 I HA -0.209 3.961 4.170 0.000 0.000 0.248 56 I C 2.438 178.553 176.117 -0.002 0.000 1.117 56 I CA 0.311 61.607 61.300 -0.006 0.000 1.404 56 I CB -0.065 37.930 38.000 -0.008 0.000 1.071 56 I HN -0.029 nan 8.210 nan 0.000 0.419 57 L N 1.127 122.350 121.223 0.001 0.000 2.012 57 L HA -0.202 4.138 4.340 0.000 0.000 0.210 57 L C 2.656 179.528 176.870 0.003 0.000 1.073 57 L CA 1.838 56.680 54.840 0.004 0.000 0.748 57 L CB -0.448 41.615 42.059 0.007 0.000 0.891 57 L HN 0.069 nan 8.230 nan 0.000 0.431 58 R N -0.508 119.993 120.500 0.002 0.000 2.115 58 R HA -0.049 4.291 4.340 0.000 0.000 0.230 58 R C 2.261 178.561 176.300 0.001 0.000 1.111 58 R CA 1.065 57.166 56.100 0.002 0.000 0.976 58 R CB -0.629 29.672 30.300 0.002 0.000 0.870 58 R HN 0.534 nan 8.270 nan 0.000 0.445 59 A N 0.811 123.631 122.820 -0.001 0.000 1.933 59 A HA -0.099 4.221 4.320 0.000 0.000 0.218 59 A C 2.323 179.906 177.584 -0.001 0.000 1.175 59 A CA 1.240 53.276 52.037 -0.002 0.000 0.628 59 A CB -0.365 18.633 19.000 -0.003 0.000 0.814 59 A HN 0.103 nan 8.150 nan 0.000 0.444 60 V N -0.353 119.561 119.914 0.000 0.000 2.379 60 V HA -0.187 3.933 4.120 0.000 0.000 0.245 60 V C 3.026 179.121 176.094 0.001 0.000 1.044 60 V CA 1.795 64.095 62.300 0.001 0.000 1.036 60 V CB -1.101 30.723 31.823 0.002 0.000 0.664 60 V HN 0.596 nan 8.190 nan 0.000 0.453 61 A N -0.749 122.073 122.820 0.002 0.000 1.930 61 A HA -0.242 4.078 4.320 0.000 0.000 0.217 61 A C 2.087 179.672 177.584 0.002 0.000 1.175 61 A CA 1.601 53.639 52.037 0.002 0.000 0.627 61 A CB -0.396 18.606 19.000 0.003 0.000 0.815 61 A HN 0.629 nan 8.150 nan 0.000 0.443 62 Q N -1.428 118.373 119.800 0.001 0.000 2.444 62 Q HA 0.133 4.474 4.340 0.000 0.000 0.206 62 Q C -0.348 175.652 176.000 0.000 0.000 0.948 62 Q CA -0.031 55.773 55.803 0.001 0.000 0.946 62 Q CB 0.176 28.914 28.738 0.000 0.000 1.027 62 Q HN 0.576 nan 8.270 nan 0.000 0.513 63 R N 0.405 120.905 120.500 0.000 0.000 3.332 63 R HA -0.173 4.167 4.340 0.000 0.000 0.263 63 R C -0.744 175.556 176.300 -0.001 0.000 1.053 63 R CA 0.077 56.177 56.100 0.000 0.000 0.705 63 R CB -2.409 27.891 30.300 0.000 0.000 1.166 63 R HN 0.257 nan 8.270 nan 0.000 0.427 64 L N 0.173 121.396 121.223 -0.001 0.000 2.472 64 L HA 0.156 4.496 4.340 0.000 0.000 0.260 64 L C 1.142 178.011 176.870 -0.002 0.000 1.209 64 L CA -0.351 54.488 54.840 -0.002 0.000 0.817 64 L CB 0.267 42.325 42.059 -0.002 0.000 1.106 64 L HN 0.058 nan 8.230 nan 0.000 0.479 65 D N 1.595 121.994 120.400 -0.002 0.000 2.346 65 D HA 0.059 4.699 4.640 0.000 0.000 0.260 65 D C 0.861 177.159 176.300 -0.003 0.000 1.252 65 D CA 0.175 54.173 54.000 -0.002 0.000 0.895 65 D CB 0.968 41.766 40.800 -0.002 0.000 1.097 65 D HN 0.367 nan 8.370 nan 0.000 0.489 66 L N 2.710 123.931 121.223 -0.003 0.000 2.551 66 L HA -0.033 4.307 4.340 0.000 0.000 0.228 66 L C 1.135 178.003 176.870 -0.004 0.000 1.153 66 L CA 0.522 55.360 54.840 -0.003 0.000 0.851 66 L CB 0.051 42.109 42.059 -0.003 0.000 0.959 66 L HN 0.282 nan 8.230 nan 0.000 0.451 67 D N 0.094 120.492 120.400 -0.003 0.000 2.363 67 D HA 0.116 4.757 4.640 0.000 0.000 0.214 67 D C 1.101 177.399 176.300 -0.004 0.000 1.093 67 D CA 0.189 54.187 54.000 -0.003 0.000 0.837 67 D CB 0.536 41.335 40.800 -0.003 0.000 0.948 67 D HN 0.206 nan 8.370 nan 0.000 0.507 68 G N 1.835 110.632 108.800 -0.004 0.000 2.588 68 G HA2 0.315 4.275 3.960 0.000 0.000 0.281 68 G HA3 0.315 4.275 3.960 0.000 0.000 0.281 68 G C -2.420 172.477 174.900 -0.005 0.000 1.236 68 G CA -0.857 44.241 45.100 -0.004 0.000 0.969 68 G HN -0.091 nan 8.290 nan 0.000 0.504 69 P HA 0.184 nan 4.420 nan 0.000 0.271 69 P C 0.294 177.590 177.300 -0.008 0.000 1.218 69 P CA 0.200 63.296 63.100 -0.007 0.000 0.780 69 P CB 1.522 33.218 31.700 -0.006 0.000 0.901 70 A N 2.479 125.293 122.820 -0.010 0.000 2.081 70 A HA -0.068 4.252 4.320 0.000 0.000 0.214 70 A C 2.063 179.639 177.584 -0.013 0.000 1.158 70 A CA 0.791 52.820 52.037 -0.012 0.000 0.724 70 A CB -0.939 18.052 19.000 -0.014 0.000 0.826 70 A HN 0.452 nan 8.150 nan 0.000 0.463 71 M N 0.789 120.382 119.600 -0.012 0.000 2.106 71 M HA -0.060 4.420 4.480 0.000 0.000 0.259 71 M C -1.095 175.198 176.300 -0.011 0.000 1.068 71 M CA 1.776 57.069 55.300 -0.012 0.000 1.100 71 M CB -1.103 31.491 32.600 -0.011 0.000 1.351 71 M HN 0.146 nan 8.290 nan 0.000 0.404 72 P HA -0.067 nan 4.420 nan 0.000 0.222 72 P C 1.245 178.540 177.300 -0.009 0.000 1.147 72 P CA 1.295 64.391 63.100 -0.008 0.000 0.790 72 P CB -0.561 31.135 31.700 -0.007 0.000 0.780 73 I N -5.719 114.844 120.570 -0.010 0.000 3.860 73 I HA 0.370 4.541 4.170 0.000 0.000 0.319 73 I C 0.793 176.901 176.117 -0.015 0.000 1.279 73 I CA -0.450 60.843 61.300 -0.011 0.000 1.220 73 I CB -0.259 37.735 38.000 -0.010 0.000 1.027 73 I HN -0.271 nan 8.210 nan 0.000 0.428 74 A N 1.794 124.604 122.820 -0.017 0.000 2.332 74 A HA 0.498 4.818 4.320 0.000 0.000 0.258 74 A C -0.305 177.266 177.584 -0.021 0.000 1.087 74 A CA -0.345 51.679 52.037 -0.022 0.000 0.802 74 A CB 0.246 19.233 19.000 -0.023 0.000 1.042 74 A HN 0.431 nan 8.150 nan 0.000 0.489 75 N N -0.091 118.593 118.700 -0.026 0.000 2.335 75 N HA 0.337 5.077 4.740 0.000 0.000 0.304 75 N C -0.638 174.853 175.510 -0.033 0.000 1.135 75 N CA -0.344 52.690 53.050 -0.027 0.000 0.817 75 N CB 1.855 40.324 38.487 -0.029 0.000 1.294 75 N HN 0.574 nan 8.380 nan 0.000 0.497 76 S N 1.247 116.927 115.700 -0.033 0.000 2.533 76 S HA 0.236 4.706 4.470 0.000 0.000 0.282 76 S C -2.322 172.247 174.600 -0.051 0.000 1.304 76 S CA -0.852 57.326 58.200 -0.036 0.000 1.063 76 S CB -0.170 63.012 63.200 -0.031 0.000 0.881 76 S HN 0.222 nan 8.310 nan 0.000 0.493 77 P HA 0.185 nan 4.420 nan 0.000 0.267 77 P C -0.718 176.535 177.300 -0.078 0.000 1.205 77 P CA -0.318 62.748 63.100 -0.056 0.000 0.765 77 P CB 0.181 31.857 31.700 -0.040 0.000 0.828 78 I N 3.564 124.067 120.570 -0.111 0.000 2.325 78 I HA 0.207 4.377 4.170 0.000 0.000 0.291 78 I C 1.027 177.095 176.117 -0.082 0.000 1.019 78 I CA 0.104 61.311 61.300 -0.155 0.000 1.302 78 I CB 0.551 38.367 38.000 -0.307 0.000 1.401 78 I HN 0.393 nan 8.210 nan 0.000 0.485 79 T N 4.097 118.619 114.554 -0.054 0.000 2.930 79 T HA 0.854 5.204 4.350 0.000 0.000 0.290 79 T C -0.288 174.407 174.700 -0.008 0.000 1.052 79 T CA -0.715 61.370 62.100 -0.024 0.000 1.017 79 T CB 2.266 71.124 68.868 -0.018 0.000 1.137 79 T HN 0.393 nan 8.240 nan 0.000 0.511 80 V N -0.537 119.378 119.914 0.001 0.000 2.962 80 V HA 0.701 4.822 4.120 0.000 0.000 0.313 80 V C -0.462 175.638 176.094 0.010 0.000 1.099 80 V CA -1.425 60.881 62.300 0.009 0.000 0.971 80 V CB 1.328 33.160 31.823 0.015 0.000 1.028 80 V HN 1.035 nan 8.190 nan 0.000 0.430 81 L N 2.675 123.906 121.223 0.013 0.000 2.452 81 L HA 0.313 4.653 4.340 0.000 0.000 0.267 81 L C 1.557 178.436 176.870 0.015 0.000 1.188 81 L CA -0.237 54.611 54.840 0.013 0.000 0.821 81 L CB 0.820 42.887 42.059 0.014 0.000 1.102 81 L HN 1.004 nan 8.230 nan 0.000 0.470 82 D N -0.777 119.630 120.400 0.012 0.000 2.219 82 D HA -0.170 4.470 4.640 0.000 0.000 0.205 82 D C 1.461 177.769 176.300 0.014 0.000 0.970 82 D CA 1.509 55.517 54.000 0.012 0.000 0.851 82 D CB -0.416 40.390 40.800 0.009 0.000 0.943 82 D HN 0.683 nan 8.370 nan 0.000 0.488 83 T N -3.086 111.476 114.554 0.014 0.000 3.129 83 T HA 0.041 4.391 4.350 0.000 0.000 0.251 83 T C 0.378 175.090 174.700 0.021 0.000 1.117 83 T CA -0.475 61.634 62.100 0.014 0.000 1.034 83 T CB -0.064 68.811 68.868 0.012 0.000 0.968 83 T HN -0.151 nan 8.240 nan 0.000 0.526 84 D N 3.613 124.030 120.400 0.028 0.000 2.362 84 D HA 0.284 4.924 4.640 0.000 0.000 0.242 84 D C -2.307 174.026 176.300 0.055 0.000 1.132 84 D CA -1.769 52.258 54.000 0.045 0.000 0.907 84 D CB 1.029 41.857 40.800 0.048 0.000 1.195 84 D HN 0.184 nan 8.370 nan 0.000 0.429 85 P HA 0.014 nan 4.420 nan 0.000 0.274 85 P C 0.911 178.303 177.300 0.154 0.000 1.231 85 P CA -0.342 62.804 63.100 0.077 0.000 0.790 85 P CB 0.870 32.580 31.700 0.017 0.000 0.951 86 V N 1.528 121.498 119.914 0.092 0.000 2.594 86 V HA -0.233 3.887 4.120 0.000 0.000 0.253 86 V C 2.402 178.590 176.094 0.156 0.000 1.069 86 V CA 2.187 64.541 62.300 0.090 0.000 1.082 86 V CB -1.953 29.892 31.823 0.038 0.000 0.680 86 V HN 0.715 nan 8.190 nan 0.000 0.469 87 H N -0.258 118.807 119.070 -0.008 0.000 2.495 87 H HA 0.003 4.559 4.556 0.000 0.000 0.287 87 H C 1.999 177.324 175.328 -0.005 0.000 1.033 87 H CA 1.481 57.524 56.048 -0.009 0.000 1.307 87 H CB -1.002 28.755 29.762 -0.008 0.000 1.401 87 H HN 0.299 nan 8.280 nan 0.000 0.555 88 V N 1.464 121.360 119.914 -0.029 0.000 2.358 88 V HA -0.149 3.971 4.120 0.000 0.000 0.246 88 V C 3.063 179.127 176.094 -0.050 0.000 1.047 88 V CA 1.648 63.855 62.300 -0.157 0.000 1.035 88 V CB -1.193 30.607 31.823 -0.039 0.000 0.658 88 V HN 0.659 nan 8.190 nan 0.000 0.452 89 A N 0.046 122.870 122.820 0.007 0.000 1.933 89 A HA -0.101 4.219 4.320 0.000 0.000 0.218 89 A C 2.401 179.982 177.584 -0.005 0.000 1.175 89 A CA 2.049 54.091 52.037 0.008 0.000 0.628 89 A CB -0.694 18.314 19.000 0.014 0.000 0.814 89 A HN 0.558 nan 8.150 nan 0.000 0.444 90 A N 0.568 123.383 122.820 -0.007 0.000 1.898 90 A HA -0.100 4.220 4.320 0.000 0.000 0.216 90 A C 1.918 179.484 177.584 -0.030 0.000 1.181 90 A CA 1.966 53.992 52.037 -0.019 0.000 0.620 90 A CB -0.455 18.545 19.000 -0.001 0.000 0.819 90 A HN 0.699 nan 8.150 nan 0.000 0.442 91 E N 0.262 120.431 120.200 -0.053 0.000 2.216 91 E HA -0.065 4.285 4.350 0.000 0.000 0.192 91 E C 1.691 178.266 176.600 -0.042 0.000 0.988 91 E CA 1.376 57.737 56.400 -0.064 0.000 0.834 91 E CB -0.275 29.358 29.700 -0.111 0.000 0.772 91 E HN 0.546 nan 8.360 nan 0.000 0.479 92 K N 0.068 120.468 120.400 -0.001 0.000 2.097 92 K HA -0.016 4.304 4.320 0.000 0.000 0.205 92 K C 2.157 178.847 176.600 0.149 0.000 1.050 92 K CA 1.726 58.077 56.287 0.106 0.000 0.938 92 K CB -0.185 32.397 32.500 0.136 0.000 0.718 92 K HN 0.254 nan 8.250 nan 0.000 0.442 93 M N 0.044 119.682 119.600 0.063 0.000 2.086 93 M HA -0.191 4.289 4.480 0.000 0.000 0.261 93 M C 2.401 178.715 176.300 0.022 0.000 1.067 93 M CA 1.565 56.890 55.300 0.041 0.000 1.116 93 M CB -0.256 32.337 32.600 -0.011 0.000 1.348 93 M HN 0.084 nan 8.290 nan 0.000 0.407 94 R N 0.406 120.900 120.500 -0.009 0.000 2.081 94 R HA -0.175 4.165 4.340 0.000 0.000 0.235 94 R C 2.243 178.515 176.300 -0.046 0.000 1.131 94 R CA 1.783 57.867 56.100 -0.027 0.000 0.960 94 R CB -0.179 30.099 30.300 -0.036 0.000 0.856 94 R HN 0.229 nan 8.270 nan 0.000 0.436 95 R N -0.700 119.750 120.500 -0.084 0.000 2.062 95 R HA -0.123 4.217 4.340 0.000 0.000 0.231 95 R C 1.447 177.607 176.300 -0.232 0.000 1.136 95 R CA 2.072 58.055 56.100 -0.194 0.000 0.948 95 R CB -0.204 29.910 30.300 -0.310 0.000 0.845 95 R HN 0.436 nan 8.270 nan 0.000 0.430 96 H N -0.553 118.509 119.070 -0.015 0.000 2.539 96 H HA 0.159 4.715 4.556 0.000 0.000 0.267 96 H C 0.061 175.386 175.328 -0.005 0.000 0.982 96 H CA 0.482 56.525 56.048 -0.008 0.000 1.146 96 H CB 0.188 29.947 29.762 -0.005 0.000 1.382 96 H HN 0.327 nan 8.280 nan 0.000 0.577 97 N N 0.643 119.386 118.700 0.072 0.000 2.740 97 N HA -0.160 4.580 4.740 0.000 0.000 0.248 97 N C -0.780 174.765 175.510 0.059 0.000 1.062 97 N CA 0.751 53.828 53.050 0.045 0.000 0.704 97 N CB -1.276 37.228 38.487 0.030 0.000 0.968 97 N HN 0.619 nan 8.380 nan 0.000 0.547 98 I N -3.763 116.850 120.570 0.072 0.000 2.797 98 I HA 0.537 4.707 4.170 0.000 0.000 0.307 98 I C 0.697 176.835 176.117 0.035 0.000 1.033 98 I CA -1.057 60.285 61.300 0.069 0.000 1.071 98 I CB 2.008 40.055 38.000 0.079 0.000 1.255 98 I HN -0.079 nan 8.210 nan 0.000 0.445 99 R N 1.080 121.604 120.500 0.040 0.000 2.509 99 R HA 0.347 4.688 4.340 0.000 0.000 0.300 99 R C -0.990 175.094 176.300 -0.360 0.000 0.985 99 R CA -0.318 55.711 56.100 -0.119 0.000 1.092 99 R CB 0.126 30.350 30.300 -0.127 0.000 1.237 99 R HN 0.691 nan 8.270 nan 0.000 0.546 100 H N -0.975 118.085 119.070 -0.017 0.000 2.961 100 H HA 0.409 4.965 4.556 -0.000 0.000 0.371 100 H C -1.128 174.187 175.328 -0.022 0.000 1.190 100 H CA -0.986 55.049 56.048 -0.020 0.000 1.138 100 H CB 2.239 31.990 29.762 -0.019 0.000 1.816 100 H HN -0.102 nan 8.280 nan 0.000 0.551 101 V N -0.208 119.763 119.914 0.095 0.000 2.760 101 V HA 0.595 4.716 4.120 0.000 0.000 0.309 101 V C -0.694 175.424 176.094 0.041 0.000 1.077 101 V CA -0.976 61.351 62.300 0.044 0.000 0.910 101 V CB 1.570 33.405 31.823 0.019 0.000 1.008 101 V HN 0.524 nan 8.190 nan 0.000 0.424 102 V N 4.677 124.602 119.914 0.017 0.000 2.432 102 V HA 0.339 4.459 4.120 0.000 0.000 0.271 102 V C 0.351 176.450 176.094 0.007 0.000 1.046 102 V CA -0.303 62.003 62.300 0.010 0.000 0.945 102 V CB 1.304 33.123 31.823 -0.006 0.000 0.992 102 V HN 0.762 nan 8.190 nan 0.000 0.471 103 V N 6.767 126.688 119.914 0.011 0.000 2.406 103 V HA 0.478 4.598 4.120 0.000 0.000 0.272 103 V C 0.199 176.297 176.094 0.006 0.000 1.043 103 V CA -0.230 62.076 62.300 0.009 0.000 0.915 103 V CB 1.263 33.094 31.823 0.013 0.000 0.988 103 V HN 0.766 nan 8.190 nan 0.000 0.466 104 V N 2.406 122.322 119.914 0.004 0.000 3.158 104 V HA 0.810 4.930 4.120 0.000 0.000 0.315 104 V C -0.331 175.766 176.094 0.004 0.000 1.148 104 V CA -0.974 61.327 62.300 0.002 0.000 1.042 104 V CB 2.184 34.006 31.823 -0.001 0.000 1.101 104 V HN 0.837 nan 8.190 nan 0.000 0.448 105 N N 0.283 118.985 118.700 0.003 0.000 2.604 105 N HA 0.338 5.078 4.740 0.000 0.000 0.297 105 N C 0.596 176.108 175.510 0.003 0.000 1.266 105 N CA -0.375 52.678 53.050 0.004 0.000 0.961 105 N CB 0.503 38.992 38.487 0.003 0.000 1.166 105 N HN 0.859 nan 8.380 nan 0.000 0.601 106 K N -1.096 119.306 120.400 0.004 0.000 2.280 106 K HA -0.036 4.284 4.320 0.000 0.000 0.202 106 K C 0.275 176.876 176.600 0.002 0.000 1.047 106 K CA 1.236 57.525 56.287 0.004 0.000 0.942 106 K CB -0.339 32.163 32.500 0.004 0.000 0.739 106 K HN 0.321 nan 8.250 nan 0.000 0.457 107 N N 0.684 119.385 118.700 0.002 0.000 2.446 107 N HA 0.020 4.760 4.740 0.000 0.000 0.179 107 N C 0.874 176.384 175.510 -0.000 0.000 1.054 107 N CA 1.135 54.185 53.050 0.001 0.000 0.905 107 N CB 0.587 39.074 38.487 0.001 0.000 0.973 107 N HN 0.554 nan 8.380 nan 0.000 0.448 108 G N 0.574 109.374 108.800 -0.000 0.000 2.140 108 G HA2 -0.232 3.728 3.960 0.000 0.000 0.211 108 G HA3 -0.232 3.728 3.960 0.000 0.000 0.211 108 G C -0.487 174.411 174.900 -0.003 0.000 1.013 108 G CA -0.287 44.812 45.100 -0.002 0.000 0.705 108 G HN 0.386 nan 8.290 nan 0.000 0.508 109 E N -0.679 119.520 120.200 -0.002 0.000 2.242 109 E HA 0.560 4.910 4.350 0.000 0.000 0.275 109 E C 0.014 176.613 176.600 -0.001 0.000 1.002 109 E CA -1.187 55.212 56.400 -0.002 0.000 0.841 109 E CB 1.875 31.574 29.700 -0.001 0.000 1.109 109 E HN 0.151 nan 8.360 nan 0.000 0.394 110 L N 3.398 124.620 121.223 -0.002 0.000 2.530 110 L HA -0.024 4.316 4.340 0.000 0.000 0.273 110 L C 0.199 177.070 176.870 0.001 0.000 1.141 110 L CA 0.622 55.461 54.840 -0.002 0.000 0.905 110 L CB 0.638 42.695 42.059 -0.004 0.000 1.202 110 L HN 0.518 nan 8.230 nan 0.000 0.473 111 V N 4.514 124.429 119.914 0.003 0.000 2.672 111 V HA 0.539 4.660 4.120 0.000 0.000 0.242 111 V C 1.099 177.198 176.094 0.007 0.000 1.059 111 V CA 0.922 63.224 62.300 0.005 0.000 1.081 111 V CB -0.199 31.628 31.823 0.006 0.000 0.752 111 V HN 0.963 nan 8.190 nan 0.000 0.472 112 G N -1.003 107.802 108.800 0.009 0.000 2.428 112 G HA2 0.495 4.455 3.960 0.000 0.000 0.304 112 G HA3 0.495 4.455 3.960 0.000 0.000 0.304 112 G C -2.144 172.767 174.900 0.017 0.000 1.303 112 G CA -0.172 44.935 45.100 0.013 0.000 0.825 112 G HN -0.052 nan 8.290 nan 0.000 0.484 113 V N 0.211 120.142 119.914 0.028 0.000 2.638 113 V HA 0.670 4.790 4.120 0.000 0.000 0.306 113 V C -0.904 175.224 176.094 0.058 0.000 1.052 113 V CA -0.664 61.664 62.300 0.047 0.000 0.885 113 V CB 1.619 33.477 31.823 0.057 0.000 0.999 113 V HN 0.757 nan 8.190 nan 0.000 0.424 114 L N 3.367 124.622 121.223 0.052 0.000 2.331 114 L HA 0.823 5.163 4.340 0.000 0.000 0.275 114 L C 0.144 177.011 176.870 -0.005 0.000 1.022 114 L CA 0.528 55.381 54.840 0.021 0.000 0.812 114 L CB 2.072 44.133 42.059 0.003 0.000 1.257 114 L HN 0.784 nan 8.230 nan 0.000 0.435 115 S N 2.981 118.631 115.700 -0.084 0.000 2.600 115 S HA 0.389 4.859 4.470 0.000 0.000 0.300 115 S C 1.120 175.573 174.600 -0.244 0.000 1.087 115 S CA -0.641 57.402 58.200 -0.262 0.000 0.965 115 S CB 0.861 63.907 63.200 -0.257 0.000 1.089 115 S HN 0.727 nan 8.310 nan 0.000 0.496 116 I N 2.801 123.186 120.570 -0.308 0.000 2.335 116 I HA -0.149 4.021 4.170 0.000 0.000 0.251 116 I C 2.555 178.453 176.117 -0.365 0.000 1.129 116 I CA 1.314 62.453 61.300 -0.269 0.000 1.402 116 I CB -0.162 37.694 38.000 -0.239 0.000 1.069 116 I HN 0.814 nan 8.210 nan 0.000 0.424 117 R N 0.710 120.986 120.500 -0.373 0.000 2.117 117 R HA -0.221 4.119 4.340 0.000 0.000 0.243 117 R C 1.783 177.864 176.300 -0.365 0.000 1.143 117 R CA 2.184 58.005 56.100 -0.465 0.000 0.968 117 R CB -0.253 29.959 30.300 -0.147 0.000 0.863 117 R HN 0.493 nan 8.270 nan 0.000 0.444 118 D N 0.149 120.433 120.400 -0.193 0.000 2.144 118 D HA -0.129 4.511 4.640 0.000 0.000 0.200 118 D C 1.900 178.139 176.300 -0.102 0.000 0.978 118 D CA 1.052 54.996 54.000 -0.094 0.000 0.833 118 D CB 0.055 40.822 40.800 -0.055 0.000 0.961 118 D HN 0.331 nan 8.370 nan 0.000 0.470 119 L N -0.012 121.119 121.223 -0.153 0.000 2.249 119 L HA 0.003 4.343 4.340 0.000 0.000 0.207 119 L C 2.358 179.156 176.870 -0.120 0.000 1.090 119 L CA 0.473 55.248 54.840 -0.108 0.000 0.802 119 L CB -0.123 41.879 42.059 -0.094 0.000 0.947 119 L HN 0.069 nan 8.230 nan 0.000 0.453 120 C N -0.651 118.498 119.300 -0.251 0.000 2.512 120 C HA 0.065 4.526 4.460 0.000 0.000 0.276 120 C C 1.829 176.822 174.990 0.005 0.000 1.368 120 C CA -0.327 58.567 59.018 -0.206 0.000 1.755 120 C CB -0.550 26.969 27.740 -0.368 0.000 2.008 120 C HN 0.350 nan 8.230 nan 0.000 0.511 121 F N 1.750 121.696 119.950 -0.008 0.000 2.660 121 F HA 0.309 4.836 4.527 0.001 0.000 0.297 121 F C 0.613 176.411 175.800 -0.004 0.000 1.132 121 F CA -0.407 57.590 58.000 -0.006 0.000 1.372 121 F CB -0.915 38.081 39.000 -0.007 0.000 1.003 121 F HN 0.318 nan 8.300 nan 0.000 0.524 122 E N -0.137 120.151 120.200 0.147 0.000 2.246 122 E HA 0.313 4.663 4.350 0.000 0.000 0.266 122 E C 0.678 177.313 176.600 0.060 0.000 0.880 122 E CA -0.698 55.754 56.400 0.086 0.000 0.762 122 E CB 1.677 31.411 29.700 0.056 0.000 1.180 122 E HN -0.112 nan 8.360 nan 0.000 0.416 123 R N 1.335 121.864 120.500 0.049 0.000 2.120 123 R HA -0.097 4.243 4.340 0.000 0.000 0.234 123 R C 1.776 178.090 176.300 0.023 0.000 1.123 123 R CA 1.260 57.380 56.100 0.035 0.000 0.975 123 R CB -0.585 29.731 30.300 0.027 0.000 0.866 123 R HN 0.567 nan 8.270 nan 0.000 0.446 124 A N 0.956 123.788 122.820 0.020 0.000 1.933 124 A HA -0.092 4.228 4.320 0.000 0.000 0.218 124 A C 2.260 179.849 177.584 0.008 0.000 1.175 124 A CA 1.116 53.160 52.037 0.012 0.000 0.628 124 A CB -0.352 18.654 19.000 0.010 0.000 0.814 124 A HN 0.194 nan 8.150 nan 0.000 0.444 125 I N -0.751 119.827 120.570 0.012 0.000 2.277 125 I HA -0.157 4.013 4.170 0.000 0.000 0.243 125 I C 2.300 178.422 176.117 0.009 0.000 1.094 125 I CA 0.668 61.972 61.300 0.007 0.000 1.393 125 I CB -0.398 37.605 38.000 0.005 0.000 1.078 125 I HN 0.236 nan 8.210 nan 0.000 0.417 126 L N 0.818 122.050 121.223 0.015 0.000 2.051 126 L HA -0.261 4.079 4.340 0.000 0.000 0.214 126 L C 2.620 179.499 176.870 0.014 0.000 1.076 126 L CA 1.531 56.380 54.840 0.016 0.000 0.758 126 L CB -0.777 41.298 42.059 0.027 0.000 0.890 126 L HN 0.370 nan 8.230 nan 0.000 0.433 127 L N -1.779 119.451 121.223 0.011 0.000 2.201 127 L HA -0.114 4.226 4.340 0.000 0.000 0.212 127 L C 2.280 179.152 176.870 0.004 0.000 1.105 127 L CA 1.791 56.635 54.840 0.008 0.000 0.775 127 L CB -1.117 40.945 42.059 0.006 0.000 0.913 127 L HN 0.176 nan 8.230 nan 0.000 0.440 128 E N 0.949 121.149 120.200 0.000 0.000 2.072 128 E HA -0.130 4.220 4.350 0.000 0.000 0.190 128 E C 1.958 178.565 176.600 0.011 0.000 0.982 128 E CA 1.425 57.819 56.400 -0.009 0.000 0.803 128 E CB -0.614 29.071 29.700 -0.025 0.000 0.755 128 E HN 0.601 nan 8.360 nan 0.000 0.453 129 L N 0.404 121.643 121.223 0.026 0.000 2.291 129 L HA 0.144 4.484 4.340 0.000 0.000 0.214 129 L C 1.463 178.357 176.870 0.041 0.000 1.120 129 L CA 0.232 55.102 54.840 0.049 0.000 0.799 129 L CB -0.633 41.446 42.059 0.032 0.000 0.925 129 L HN 0.154 nan 8.230 nan 0.000 0.446 130 A N 0.000 122.835 122.820 0.026 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.049 52.037 0.020 0.000 0.836 130 A CB 0.000 19.008 19.000 0.014 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486