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 1i85_1_C DATA FIRST_RESID 3 DATA SEQUENCE MHVAQPAVVL ASSRGIASFV cEYASPGKAT EVRVTVLRQA DSQVTEVcAA DATA SEQUENCE TYMMGNELTF LDDSIcTGTS SGNQVNLTIQ GLRAMDTGLY IcKVELMYPP DATA SEQUENCE PYYLGIGNGT QIYVIDPE 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.305 176.300 0.008 0.000 1.140 3 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 3 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 4 H N 0.568 119.619 119.070 -0.032 0.000 3.046 4 H HA 0.405 4.961 4.556 -0.000 0.000 0.303 4 H C -1.133 174.222 175.328 0.045 0.000 1.002 4 H CA 0.949 56.999 56.048 0.003 0.000 1.460 4 H CB 0.511 30.270 29.762 -0.005 0.000 1.493 4 H HN 0.219 nan 8.280 nan 0.000 0.559 5 V N 4.792 124.407 119.914 -0.497 0.000 2.448 5 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 5 V C -0.162 175.622 176.094 -0.515 0.000 1.025 5 V CA -0.255 61.867 62.300 -0.297 0.000 0.859 5 V CB 1.209 32.985 31.823 -0.079 0.000 0.988 5 V HN 1.018 nan 8.190 nan 0.000 0.431 6 A N 4.981 127.624 122.820 -0.294 0.000 2.449 6 A HA 0.903 5.223 4.320 -0.000 0.000 0.302 6 A C -0.753 176.831 177.584 -0.000 0.000 1.048 6 A CA -0.655 51.301 52.037 -0.135 0.000 0.708 6 A CB 2.051 21.087 19.000 0.059 0.000 1.274 6 A HN 0.814 nan 8.150 nan 0.000 0.410 7 Q N 0.871 120.684 119.800 0.021 0.000 2.587 7 Q HA 0.679 5.019 4.340 -0.000 0.000 0.293 7 Q C -2.782 173.243 176.000 0.042 0.000 1.083 7 Q CA -2.131 53.708 55.803 0.060 0.000 0.792 7 Q CB 0.273 29.059 28.738 0.079 0.000 1.484 7 Q HN 0.372 nan 8.270 nan 0.000 0.446 8 P HA -0.042 nan 4.420 nan 0.000 0.264 8 P C 0.066 177.369 177.300 0.005 0.000 1.179 8 P CA 0.851 63.975 63.100 0.040 0.000 0.763 8 P CB 0.519 32.258 31.700 0.067 0.000 0.806 9 A N 2.989 125.817 122.820 0.013 0.000 1.859 9 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 9 A C 0.935 178.515 177.584 -0.007 0.000 1.209 9 A CA 1.882 53.924 52.037 0.008 0.000 0.639 9 A CB -0.645 18.367 19.000 0.021 0.000 0.835 9 A HN 0.459 nan 8.150 nan 0.000 0.450 10 V N -2.225 117.694 119.914 0.008 0.000 3.087 10 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 10 V C -1.470 174.636 176.094 0.021 0.000 1.187 10 V CA -0.515 61.790 62.300 0.009 0.000 0.999 10 V CB 2.377 34.246 31.823 0.076 0.000 1.049 10 V HN 0.334 nan 8.190 nan 0.000 0.431 11 V N 4.767 124.685 119.914 0.008 0.000 3.114 11 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 11 V C -1.572 174.548 176.094 0.043 0.000 1.168 11 V CA -0.758 61.557 62.300 0.025 0.000 1.015 11 V CB 2.112 33.947 31.823 0.020 0.000 1.050 11 V HN 0.624 nan 8.190 nan 0.000 0.433 12 L N 2.402 123.654 121.223 0.049 0.000 2.404 12 L HA 0.796 5.136 4.340 -0.000 0.000 0.272 12 L C 0.401 177.286 176.870 0.026 0.000 0.980 12 L CA -0.219 54.658 54.840 0.061 0.000 0.836 12 L CB 1.423 43.526 42.059 0.074 0.000 1.238 12 L HN 0.877 nan 8.230 nan 0.000 0.408 13 A N 2.338 125.163 122.820 0.009 0.000 2.483 13 A HA 0.468 4.788 4.320 -0.000 0.000 0.238 13 A C 0.783 178.367 177.584 0.001 0.000 1.070 13 A CA 0.235 52.267 52.037 -0.008 0.000 0.770 13 A CB 0.294 19.277 19.000 -0.028 0.000 1.008 13 A HN 0.710 nan 8.150 nan 0.000 0.497 14 S N 0.178 115.874 115.700 -0.006 0.000 2.612 14 S HA 0.126 4.596 4.470 -0.000 0.000 0.253 14 S C 1.723 176.322 174.600 -0.002 0.000 1.346 14 S CA 0.193 58.391 58.200 -0.004 0.000 0.976 14 S CB 0.132 63.327 63.200 -0.009 0.000 0.949 14 S HN 1.445 nan 8.310 nan 0.000 0.584 15 S N 1.016 116.715 115.700 -0.001 0.000 2.507 15 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 15 S C 1.375 175.974 174.600 -0.001 0.000 0.988 15 S CA 0.576 58.777 58.200 0.000 0.000 0.944 15 S CB -0.301 62.899 63.200 -0.001 0.000 0.762 15 S HN 0.679 nan 8.310 nan 0.000 0.526 16 R N 0.757 121.254 120.500 -0.005 0.000 2.290 16 R HA 0.399 4.739 4.340 -0.000 0.000 0.197 16 R C 1.404 177.699 176.300 -0.008 0.000 0.913 16 R CA 0.612 56.708 56.100 -0.006 0.000 1.040 16 R CB 0.010 30.305 30.300 -0.010 0.000 0.992 16 R HN 0.502 nan 8.270 nan 0.000 0.500 17 G N 0.678 109.472 108.800 -0.010 0.000 2.145 17 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.176 17 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.176 17 G C -0.193 174.690 174.900 -0.028 0.000 1.013 17 G CA -0.571 44.521 45.100 -0.014 0.000 0.689 17 G HN 0.185 nan 8.290 nan 0.000 0.506 18 I N 1.579 122.130 120.570 -0.031 0.000 2.347 18 I HA 0.582 4.752 4.170 -0.000 0.000 0.283 18 I C 0.711 176.801 176.117 -0.045 0.000 1.058 18 I CA -0.410 60.864 61.300 -0.043 0.000 1.202 18 I CB 1.206 39.182 38.000 -0.040 0.000 1.386 18 I HN 0.312 nan 8.210 nan 0.000 0.475 19 A N 4.322 127.108 122.820 -0.057 0.000 2.312 19 A HA 0.756 5.076 4.320 -0.000 0.000 0.326 19 A C -0.153 177.414 177.584 -0.028 0.000 1.172 19 A CA -0.442 51.574 52.037 -0.036 0.000 0.821 19 A CB 1.394 20.353 19.000 -0.068 0.000 1.166 19 A HN 0.526 nan 8.150 nan 0.000 0.493 20 S N 1.701 117.405 115.700 0.006 0.000 2.776 20 S HA 0.690 5.160 4.470 -0.000 0.000 0.284 20 S C -0.815 173.796 174.600 0.018 0.000 1.160 20 S CA -0.649 57.507 58.200 -0.073 0.000 1.051 20 S CB -0.107 63.029 63.200 -0.106 0.000 1.037 20 S HN 1.015 nan 8.310 nan 0.000 0.485 21 F N 2.426 122.332 119.950 -0.074 0.000 2.572 21 F HA 0.911 5.438 4.527 0.000 0.000 0.342 21 F C -0.758 175.021 175.800 -0.036 0.000 1.064 21 F CA -1.400 56.571 58.000 -0.050 0.000 1.008 21 F CB 0.650 39.623 39.000 -0.045 0.000 1.303 21 F HN 0.155 nan 8.300 nan 0.000 0.492 22 V N 1.449 121.472 119.914 0.182 0.000 2.350 22 V HA 0.292 4.412 4.120 -0.000 0.000 0.285 22 V C -0.807 175.384 176.094 0.161 0.000 1.014 22 V CA -0.732 61.614 62.300 0.077 0.000 0.831 22 V CB 0.938 32.786 31.823 0.043 0.000 1.000 22 V HN 1.050 nan 8.190 nan 0.000 0.433 23 c N 6.668 125.356 118.600 0.146 0.000 2.251 23 c HA 0.706 5.276 4.570 -0.000 0.000 0.323 23 c C 0.160 174.316 174.090 0.111 0.000 1.241 23 c CA -0.408 56.033 56.329 0.188 0.000 1.601 23 c CB -0.386 42.289 42.510 0.276 0.000 2.251 23 c HN 1.024 nan 8.230 nan 0.000 0.488 24 E N 5.815 126.047 120.200 0.054 0.000 2.199 24 E HA 0.630 4.980 4.350 -0.000 0.000 0.265 24 E C -1.358 175.220 176.600 -0.037 0.000 0.882 24 E CA -0.537 55.822 56.400 -0.069 0.000 0.759 24 E CB 1.227 30.874 29.700 -0.087 0.000 1.148 24 E HN 0.748 nan 8.360 nan 0.000 0.412 25 Y N 0.480 120.798 120.300 0.029 0.000 2.650 25 Y HA 0.779 5.329 4.550 -0.000 0.000 0.331 25 Y C -0.460 175.447 175.900 0.012 0.000 1.082 25 Y CA -1.703 56.401 58.100 0.007 0.000 1.171 25 Y CB 0.975 39.438 38.460 0.005 0.000 1.326 25 Y HN 0.544 nan 8.280 nan 0.000 0.513 26 A N 2.030 124.971 122.820 0.202 0.000 2.437 26 A HA 0.386 4.706 4.320 -0.000 0.000 0.303 26 A C 0.552 178.247 177.584 0.186 0.000 1.324 26 A CA -0.128 51.968 52.037 0.099 0.000 0.983 26 A CB -0.860 18.154 19.000 0.024 0.000 1.142 26 A HN 0.792 nan 8.150 nan 0.000 0.541 27 S N 2.703 118.492 115.700 0.148 0.000 2.580 27 S HA 0.342 4.812 4.470 -0.000 0.000 0.261 27 S C -2.332 172.340 174.600 0.120 0.000 1.366 27 S CA -0.415 57.905 58.200 0.200 0.000 0.996 27 S CB -0.145 63.114 63.200 0.100 0.000 0.902 27 S HN 0.570 nan 8.310 nan 0.000 0.566 28 P HA 0.380 nan 4.420 nan 0.000 0.303 28 P C -0.636 176.698 177.300 0.056 0.000 1.350 28 P CA -0.520 62.630 63.100 0.083 0.000 0.880 28 P CB 1.324 33.071 31.700 0.077 0.000 1.018 29 G N 3.093 111.921 108.800 0.046 0.000 3.401 29 G HA2 0.372 4.332 3.960 -0.000 0.000 0.251 29 G HA3 0.372 4.332 3.960 -0.000 0.000 0.251 29 G C -0.295 174.619 174.900 0.022 0.000 0.960 29 G CA -0.244 44.875 45.100 0.031 0.000 1.900 29 G HN 0.596 nan 8.290 nan 0.000 0.645 30 K N -1.241 119.172 120.400 0.021 0.000 2.738 30 K HA 0.474 4.794 4.320 -0.000 0.000 0.278 30 K C -0.369 176.239 176.600 0.013 0.000 1.069 30 K CA -0.936 55.358 56.287 0.011 0.000 0.942 30 K CB 0.042 32.539 32.500 -0.004 0.000 1.381 30 K HN 0.389 nan 8.250 nan 0.000 0.399 31 A N 1.695 124.526 122.820 0.019 0.000 2.615 31 A HA 0.259 4.579 4.320 -0.000 0.000 0.240 31 A C 0.241 177.840 177.584 0.024 0.000 1.003 31 A CA 1.652 53.705 52.037 0.026 0.000 0.778 31 A CB -0.319 18.703 19.000 0.036 0.000 0.907 31 A HN 0.870 nan 8.150 nan 0.000 0.507 32 T N 1.145 115.708 114.554 0.016 0.000 2.886 32 T HA 0.409 4.759 4.350 -0.000 0.000 0.330 32 T C -1.206 173.471 174.700 -0.040 0.000 1.488 32 T CA -0.499 61.604 62.100 0.006 0.000 1.054 32 T CB 1.193 70.056 68.868 -0.008 0.000 1.348 32 T HN 0.809 nan 8.240 nan 0.000 0.489 33 E N 2.938 123.125 120.200 -0.022 0.000 2.115 33 E HA 0.589 4.939 4.350 -0.000 0.000 0.282 33 E C -0.787 175.725 176.600 -0.147 0.000 0.987 33 E CA -0.615 55.736 56.400 -0.082 0.000 0.797 33 E CB 0.872 30.576 29.700 0.006 0.000 1.086 33 E HN 0.485 nan 8.360 nan 0.000 0.397 34 V N 4.490 124.197 119.914 -0.344 0.000 2.732 34 V HA 0.503 4.623 4.120 -0.000 0.000 0.310 34 V C -0.101 175.843 176.094 -0.251 0.000 1.053 34 V CA -0.786 61.281 62.300 -0.389 0.000 0.957 34 V CB 1.806 33.224 31.823 -0.674 0.000 1.018 34 V HN 0.652 nan 8.190 nan 0.000 0.452 35 R N 2.002 122.461 120.500 -0.069 0.000 2.521 35 R HA 0.602 4.942 4.340 -0.000 0.000 0.295 35 R C -1.618 174.751 176.300 0.115 0.000 1.183 35 R CA -0.316 55.820 56.100 0.060 0.000 0.957 35 R CB 1.720 32.039 30.300 0.032 0.000 1.171 35 R HN 0.587 nan 8.270 nan 0.000 0.494 36 V N 4.447 124.499 119.914 0.230 0.000 2.432 36 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 36 V C -0.832 175.363 176.094 0.169 0.000 1.043 36 V CA 0.358 62.777 62.300 0.198 0.000 0.925 36 V CB 1.705 33.671 31.823 0.238 0.000 0.985 36 V HN 0.836 nan 8.190 nan 0.000 0.466 37 T N 6.232 120.879 114.554 0.155 0.000 2.812 37 T HA 0.477 4.827 4.350 -0.000 0.000 0.282 37 T C -0.594 174.216 174.700 0.184 0.000 0.990 37 T CA -0.294 61.902 62.100 0.159 0.000 0.960 37 T CB 1.487 70.419 68.868 0.107 0.000 0.948 37 T HN 0.520 nan 8.240 nan 0.000 0.438 38 V N 5.743 125.792 119.914 0.225 0.000 2.364 38 V HA 0.418 4.538 4.120 -0.000 0.000 0.272 38 V C 0.268 176.462 176.094 0.166 0.000 1.036 38 V CA -0.514 61.934 62.300 0.247 0.000 0.880 38 V CB 0.522 32.539 31.823 0.323 0.000 0.991 38 V HN 0.725 nan 8.190 nan 0.000 0.460 39 L N 4.494 125.778 121.223 0.101 0.000 2.751 39 L HA 0.784 5.124 4.340 -0.000 0.000 0.241 39 L C 0.260 177.040 176.870 -0.149 0.000 1.146 39 L CA -1.034 53.803 54.840 -0.004 0.000 0.879 39 L CB 0.883 42.934 42.059 -0.014 0.000 1.687 39 L HN 0.582 nan 8.230 nan 0.000 0.527 40 R N 0.410 120.762 120.500 -0.246 0.000 3.170 40 R HA 0.186 4.526 4.340 -0.000 0.000 0.257 40 R C -1.967 174.157 176.300 -0.294 0.000 1.139 40 R CA -0.496 55.310 56.100 -0.490 0.000 1.158 40 R CB 1.222 31.003 30.300 -0.865 0.000 1.269 40 R HN 0.645 nan 8.270 nan 0.000 0.459 41 Q N 2.702 122.359 119.800 -0.238 0.000 2.293 41 Q HA 0.521 4.861 4.340 -0.000 0.000 0.261 41 Q C -0.153 175.771 176.000 -0.126 0.000 0.960 41 Q CA -0.177 55.540 55.803 -0.144 0.000 0.882 41 Q CB 2.263 30.942 28.738 -0.098 0.000 1.275 41 Q HN 0.745 nan 8.270 nan 0.000 0.445 42 A N 2.904 125.669 122.820 -0.091 0.000 3.272 42 A HA -0.003 4.317 4.320 -0.000 0.000 0.201 42 A C 0.742 178.301 177.584 -0.042 0.000 2.039 42 A CA 0.796 52.795 52.037 -0.063 0.000 0.955 42 A CB -0.470 18.501 19.000 -0.049 0.000 1.292 42 A HN 0.747 nan 8.150 nan 0.000 0.453 43 D N -1.597 118.785 120.400 -0.030 0.000 2.137 43 D HA 0.132 4.772 4.640 -0.000 0.000 0.202 43 D C 1.040 177.326 176.300 -0.024 0.000 0.970 43 D CA 1.736 55.724 54.000 -0.020 0.000 0.837 43 D CB 0.365 41.157 40.800 -0.013 0.000 0.981 43 D HN 0.291 nan 8.370 nan 0.000 0.475 44 S N -1.957 113.725 115.700 -0.029 0.000 2.132 44 S HA -0.044 4.426 4.470 -0.000 0.000 0.218 44 S C -0.650 173.930 174.600 -0.034 0.000 0.862 44 S CA -0.497 57.685 58.200 -0.030 0.000 1.672 44 S CB -0.039 63.149 63.200 -0.020 0.000 1.219 44 S HN 0.287 nan 8.310 nan 0.000 0.560 45 Q N 2.371 122.151 119.800 -0.034 0.000 2.257 45 Q HA 0.376 4.716 4.340 -0.000 0.000 0.273 45 Q C -0.456 175.514 176.000 -0.049 0.000 1.153 45 Q CA 0.151 55.933 55.803 -0.034 0.000 0.922 45 Q CB 0.113 28.834 28.738 -0.029 0.000 1.242 45 Q HN 0.139 nan 8.270 nan 0.000 0.409 46 V N 4.295 124.182 119.914 -0.045 0.000 2.383 46 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 46 V C 0.418 176.484 176.094 -0.046 0.000 1.036 46 V CA -0.150 62.116 62.300 -0.056 0.000 0.889 46 V CB 0.873 32.671 31.823 -0.042 0.000 0.985 46 V HN 1.010 nan 8.190 nan 0.000 0.459 47 T N 0.774 115.291 114.554 -0.062 0.000 2.883 47 T HA 0.567 4.917 4.350 -0.000 0.000 0.296 47 T C -0.634 174.045 174.700 -0.035 0.000 1.117 47 T CA -0.851 61.226 62.100 -0.040 0.000 1.006 47 T CB 2.024 70.871 68.868 -0.035 0.000 1.191 47 T HN 0.621 nan 8.240 nan 0.000 0.508 48 E N 0.732 120.930 120.200 -0.003 0.000 2.180 48 E HA 0.377 4.727 4.350 -0.000 0.000 0.283 48 E C 0.440 177.067 176.600 0.045 0.000 1.061 48 E CA -0.613 55.803 56.400 0.027 0.000 0.861 48 E CB 0.741 30.465 29.700 0.040 0.000 1.056 48 E HN 0.497 nan 8.360 nan 0.000 0.407 49 V N 4.411 124.368 119.914 0.070 0.000 2.379 49 V HA -0.035 4.085 4.120 -0.000 0.000 0.243 49 V C 0.743 176.922 176.094 0.141 0.000 1.035 49 V CA 1.094 63.459 62.300 0.108 0.000 1.035 49 V CB -0.493 31.433 31.823 0.172 0.000 0.673 49 V HN 0.976 nan 8.190 nan 0.000 0.457 50 c N -2.164 116.551 118.600 0.191 0.000 3.216 50 c HA 0.862 5.432 4.570 -0.000 0.000 0.346 50 c C -0.736 173.574 174.090 0.366 0.000 1.384 50 c CA -0.674 55.831 56.329 0.293 0.000 1.208 50 c CB 0.936 43.651 42.510 0.343 0.000 1.483 50 c HN 0.892 nan 8.230 nan 0.000 0.453 51 A N 0.301 123.339 122.820 0.364 0.000 2.594 51 A HA 1.059 5.379 4.320 -0.000 0.000 0.296 51 A C -0.743 176.562 177.584 -0.465 0.000 1.061 51 A CA 0.286 52.378 52.037 0.092 0.000 0.689 51 A CB 0.922 19.958 19.000 0.059 0.000 1.280 51 A HN 2.880 nan 8.150 nan 0.000 0.406 52 A N 0.340 122.838 122.820 -0.538 0.000 2.556 52 A HA 0.934 5.254 4.320 -0.000 0.000 0.294 52 A C -0.515 176.990 177.584 -0.131 0.000 1.091 52 A CA -0.465 51.185 52.037 -0.645 0.000 0.704 52 A CB 1.494 19.728 19.000 -1.277 0.000 1.300 52 A HN 1.159 nan 8.150 nan 0.000 0.406 53 T N 1.931 116.449 114.554 -0.059 0.000 2.786 53 T HA 0.626 4.976 4.350 -0.000 0.000 0.283 53 T C -1.260 173.524 174.700 0.140 0.000 0.992 53 T CA -0.012 62.118 62.100 0.050 0.000 0.954 53 T CB 0.357 69.215 68.868 -0.017 0.000 0.934 53 T HN 0.780 nan 8.240 nan 0.000 0.440 54 Y N 1.512 121.794 120.300 -0.029 0.000 2.492 54 Y HA 0.757 5.307 4.550 -0.000 0.000 0.346 54 Y C -0.307 175.612 175.900 0.031 0.000 0.997 54 Y CA -2.036 56.066 58.100 0.003 0.000 1.025 54 Y CB 0.603 39.078 38.460 0.026 0.000 1.263 54 Y HN 0.281 nan 8.280 nan 0.000 0.454 55 M N 2.717 122.318 119.600 0.002 0.000 1.783 55 M HA 0.032 4.512 4.480 -0.000 0.000 0.186 55 M C 1.588 177.869 176.300 -0.032 0.000 1.303 55 M CA -0.041 55.234 55.300 -0.041 0.000 0.833 55 M CB 0.027 32.644 32.600 0.029 0.000 1.174 55 M HN 1.145 nan 8.290 nan 0.000 0.378 56 M N 0.900 120.507 119.600 0.012 0.000 2.082 56 M HA -0.080 4.400 4.480 -0.000 0.000 0.258 56 M C 0.839 177.225 176.300 0.144 0.000 1.071 56 M CA 2.093 57.430 55.300 0.062 0.000 1.103 56 M CB -0.552 32.078 32.600 0.051 0.000 1.307 56 M HN 0.670 nan 8.290 nan 0.000 0.409 57 G N 0.710 109.587 108.800 0.128 0.000 4.370 57 G HA2 0.465 4.425 3.960 -0.000 0.000 0.295 57 G HA3 0.465 4.425 3.960 -0.000 0.000 0.295 57 G C -1.258 173.710 174.900 0.114 0.000 1.312 57 G CA -0.649 44.529 45.100 0.130 0.000 0.845 57 G HN 0.457 nan 8.290 nan 0.000 0.531 58 N N -0.200 118.592 118.700 0.154 0.000 2.761 58 N HA 0.395 5.135 4.740 -0.000 0.000 0.283 58 N C -0.610 174.962 175.510 0.103 0.000 1.377 58 N CA -0.929 52.188 53.050 0.112 0.000 0.791 58 N CB 1.166 39.716 38.487 0.106 0.000 1.540 58 N HN 0.143 nan 8.380 nan 0.000 0.539 59 E N 0.539 120.780 120.200 0.070 0.000 2.373 59 E HA 0.141 4.491 4.350 -0.000 0.000 0.267 59 E C -0.370 176.270 176.600 0.068 0.000 1.032 59 E CA -0.325 56.104 56.400 0.048 0.000 0.889 59 E CB 0.685 30.408 29.700 0.040 0.000 0.984 59 E HN 0.221 nan 8.360 nan 0.000 0.425 60 L N 2.503 123.757 121.223 0.052 0.000 2.410 60 L HA 0.055 4.395 4.340 -0.000 0.000 0.273 60 L C 0.764 177.730 176.870 0.161 0.000 1.152 60 L CA 0.597 55.494 54.840 0.095 0.000 0.855 60 L CB 0.739 42.919 42.059 0.202 0.000 1.129 60 L HN 0.523 nan 8.230 nan 0.000 0.463 61 T N 4.514 119.111 114.554 0.073 0.000 3.016 61 T HA 0.303 4.653 4.350 -0.000 0.000 0.335 61 T C -0.051 174.647 174.700 -0.004 0.000 1.176 61 T CA -0.384 61.756 62.100 0.067 0.000 0.987 61 T CB -0.596 68.289 68.868 0.029 0.000 1.073 61 T HN 0.242 nan 8.240 nan 0.000 0.547 62 F N 6.532 126.484 119.950 0.004 0.000 2.652 62 F HA 0.212 4.739 4.527 -0.000 0.000 0.352 62 F C 1.471 177.278 175.800 0.012 0.000 1.259 62 F CA -0.834 57.171 58.000 0.008 0.000 1.249 62 F CB 0.301 39.299 39.000 -0.003 0.000 1.628 62 F HN 0.455 nan 8.300 nan 0.000 0.654 63 L N 0.804 122.043 121.223 0.027 0.000 2.137 63 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 63 L C 1.844 178.751 176.870 0.061 0.000 1.085 63 L CA 1.501 56.361 54.840 0.033 0.000 0.760 63 L CB -0.977 41.078 42.059 -0.007 0.000 0.893 63 L HN 0.386 nan 8.230 nan 0.000 0.434 64 D N -0.163 120.284 120.400 0.079 0.000 2.218 64 D HA -0.288 4.352 4.640 -0.000 0.000 0.194 64 D C 1.528 177.889 176.300 0.102 0.000 1.007 64 D CA 1.605 55.668 54.000 0.105 0.000 0.879 64 D CB -0.197 40.718 40.800 0.191 0.000 0.918 64 D HN 0.449 nan 8.370 nan 0.000 0.449 65 D N -1.275 119.198 120.400 0.121 0.000 3.028 65 D HA -0.209 4.431 4.640 -0.000 0.000 0.207 65 D C 0.512 176.860 176.300 0.079 0.000 1.100 65 D CA 0.996 55.048 54.000 0.086 0.000 0.995 65 D CB -1.276 39.558 40.800 0.056 0.000 1.108 65 D HN 0.363 nan 8.370 nan 0.000 0.421 66 S N 0.386 116.154 115.700 0.114 0.000 2.550 66 S HA 0.071 4.541 4.470 -0.000 0.000 0.226 66 S C 1.872 176.490 174.600 0.029 0.000 1.418 66 S CA 0.714 58.966 58.200 0.087 0.000 1.057 66 S CB -0.244 63.042 63.200 0.142 0.000 0.743 66 S HN 0.574 nan 8.310 nan 0.000 0.458 67 I N -2.141 118.425 120.570 -0.006 0.000 3.762 67 I HA 0.488 4.658 4.170 -0.000 0.000 0.333 67 I C -0.890 175.135 176.117 -0.153 0.000 1.566 67 I CA -0.857 60.413 61.300 -0.051 0.000 1.129 67 I CB -0.355 37.636 38.000 -0.014 0.000 1.218 67 I HN 0.207 nan 8.210 nan 0.000 0.456 68 c N 1.384 119.807 118.600 -0.295 0.000 2.417 68 c HA 0.771 5.341 4.570 -0.000 0.000 0.324 68 c C 0.664 174.291 174.090 -0.773 0.000 1.240 68 c CA -0.318 55.610 56.329 -0.669 0.000 1.632 68 c CB 1.232 43.040 42.510 -1.171 0.000 2.241 68 c HN 0.631 nan 8.230 nan 0.000 0.499 69 T N -0.007 114.206 114.554 -0.568 0.000 3.089 69 T HA 0.669 5.019 4.350 -0.000 0.000 0.340 69 T C -0.367 174.169 174.700 -0.274 0.000 1.008 69 T CA -0.166 61.743 62.100 -0.319 0.000 1.096 69 T CB 0.865 69.632 68.868 -0.169 0.000 1.024 69 T HN 1.039 nan 8.240 nan 0.000 0.477 70 G N 1.716 110.401 108.800 -0.192 0.000 2.498 70 G HA2 0.804 4.764 3.960 -0.000 0.000 0.312 70 G HA3 0.804 4.764 3.960 -0.000 0.000 0.312 70 G C -0.470 174.381 174.900 -0.081 0.000 1.230 70 G CA -0.781 44.230 45.100 -0.148 0.000 0.968 70 G HN 0.996 nan 8.290 nan 0.000 0.481 71 T N -2.070 112.417 114.554 -0.110 0.000 2.916 71 T HA 0.826 5.176 4.350 -0.000 0.000 0.292 71 T C -0.064 174.577 174.700 -0.099 0.000 1.064 71 T CA -0.399 61.654 62.100 -0.077 0.000 1.011 71 T CB 1.779 70.619 68.868 -0.047 0.000 1.152 71 T HN 1.350 nan 8.240 nan 0.000 0.510 72 S N -0.212 115.467 115.700 -0.035 0.000 2.588 72 S HA 0.819 5.289 4.470 -0.000 0.000 0.275 72 S C -0.814 173.836 174.600 0.085 0.000 1.130 72 S CA -0.580 57.637 58.200 0.028 0.000 0.855 72 S CB 1.549 64.816 63.200 0.111 0.000 1.116 72 S HN 1.932 nan 8.310 nan 0.000 0.472 73 S N -0.602 115.147 115.700 0.082 0.000 2.666 73 S HA 0.567 5.037 4.470 -0.000 0.000 0.165 73 S C 0.174 174.789 174.600 0.024 0.000 0.865 73 S CA -0.321 57.914 58.200 0.058 0.000 1.038 73 S CB -0.215 63.001 63.200 0.027 0.000 1.507 73 S HN 2.596 nan 8.310 nan 0.000 0.422 74 G N 3.379 112.201 108.800 0.038 0.000 3.284 74 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.665 74 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.665 74 G C 0.550 175.372 174.900 -0.130 0.000 0.894 74 G CA 0.044 45.132 45.100 -0.020 0.000 0.838 74 G HN 1.397 nan 8.290 nan 0.000 0.501 75 N N -1.094 117.448 118.700 -0.263 0.000 2.922 75 N HA -0.267 4.473 4.740 -0.000 0.000 0.224 75 N C 0.793 175.899 175.510 -0.674 0.000 0.833 75 N CA 2.752 55.516 53.050 -0.477 0.000 1.103 75 N CB -0.797 37.558 38.487 -0.219 0.000 1.000 75 N HN 1.693 nan 8.380 nan 0.000 0.621 76 Q N -0.587 118.975 119.800 -0.395 0.000 2.435 76 Q HA 0.616 4.956 4.340 -0.000 0.000 0.282 76 Q C -0.907 175.056 176.000 -0.062 0.000 1.020 76 Q CA -0.913 54.752 55.803 -0.231 0.000 0.820 76 Q CB 2.655 31.320 28.738 -0.121 0.000 1.436 76 Q HN 0.073 nan 8.270 nan 0.000 0.395 77 V N -0.493 119.423 119.914 0.002 0.000 2.588 77 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 77 V C -1.305 174.732 176.094 -0.094 0.000 1.042 77 V CA -0.834 61.440 62.300 -0.044 0.000 0.877 77 V CB 1.526 33.285 31.823 -0.107 0.000 0.996 77 V HN 0.792 nan 8.190 nan 0.000 0.425 78 N N 4.855 123.480 118.700 -0.126 0.000 2.422 78 N HA 0.639 5.379 4.740 -0.000 0.000 0.264 78 N C -0.540 174.810 175.510 -0.266 0.000 1.063 78 N CA -0.270 52.677 53.050 -0.171 0.000 0.959 78 N CB 1.179 39.590 38.487 -0.125 0.000 1.087 78 N HN 0.758 nan 8.380 nan 0.000 0.483 79 L N 1.133 122.084 121.223 -0.454 0.000 2.358 79 L HA 0.645 4.985 4.340 -0.000 0.000 0.268 79 L C 0.012 176.538 176.870 -0.573 0.000 1.032 79 L CA -0.626 53.856 54.840 -0.596 0.000 0.805 79 L CB 1.593 43.075 42.059 -0.962 0.000 1.253 79 L HN 0.429 nan 8.230 nan 0.000 0.452 80 T N 2.078 116.354 114.554 -0.464 0.000 3.313 80 T HA 0.428 4.778 4.350 -0.000 0.000 0.333 80 T C -0.367 174.172 174.700 -0.269 0.000 0.904 80 T CA -0.378 61.533 62.100 -0.314 0.000 1.079 80 T CB 0.479 69.214 68.868 -0.222 0.000 1.017 80 T HN 0.247 nan 8.240 nan 0.000 0.471 81 I N 2.926 123.376 120.570 -0.200 0.000 2.519 81 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 81 I C 0.683 176.737 176.117 -0.104 0.000 1.047 81 I CA -0.560 60.661 61.300 -0.133 0.000 1.381 81 I CB 0.894 38.857 38.000 -0.062 0.000 1.417 81 I HN 0.417 nan 8.210 nan 0.000 0.540 82 Q N 2.841 122.592 119.800 -0.083 0.000 2.486 82 Q HA 0.409 4.749 4.340 -0.000 0.000 0.274 82 Q C 0.712 176.694 176.000 -0.030 0.000 1.076 82 Q CA -0.708 55.059 55.803 -0.059 0.000 0.872 82 Q CB 1.498 30.200 28.738 -0.060 0.000 1.383 82 Q HN 0.914 nan 8.270 nan 0.000 0.478 83 G N 0.869 109.655 108.800 -0.023 0.000 2.416 83 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.301 83 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.301 83 G C -0.030 174.871 174.900 0.002 0.000 0.985 83 G CA 0.415 45.510 45.100 -0.008 0.000 0.934 83 G HN 0.308 nan 8.290 nan 0.000 0.513 84 L N -1.559 119.661 121.223 -0.004 0.000 2.474 84 L HA 0.592 4.932 4.340 -0.000 0.000 0.259 84 L C 1.401 178.281 176.870 0.017 0.000 1.232 84 L CA -0.113 54.732 54.840 0.009 0.000 0.821 84 L CB 0.446 42.495 42.059 -0.017 0.000 1.108 84 L HN 0.342 nan 8.230 nan 0.000 0.495 85 R N -0.617 119.902 120.500 0.031 0.000 3.003 85 R HA 0.506 4.846 4.340 -0.000 0.000 0.251 85 R C 0.684 177.009 176.300 0.042 0.000 1.265 85 R CA -0.282 55.837 56.100 0.032 0.000 1.026 85 R CB 0.900 31.219 30.300 0.031 0.000 1.307 85 R HN 0.624 nan 8.270 nan 0.000 0.475 86 A N 0.958 123.802 122.820 0.040 0.000 1.883 86 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 86 A C 2.042 179.661 177.584 0.060 0.000 1.186 86 A CA 2.263 54.329 52.037 0.049 0.000 0.624 86 A CB -0.806 18.217 19.000 0.039 0.000 0.822 86 A HN 0.731 nan 8.150 nan 0.000 0.444 87 M N -1.542 118.089 119.600 0.052 0.000 2.319 87 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 87 M C 0.995 177.336 176.300 0.068 0.000 1.068 87 M CA 1.865 57.196 55.300 0.052 0.000 1.118 87 M CB -0.783 31.840 32.600 0.038 0.000 1.395 87 M HN 0.091 nan 8.290 nan 0.000 0.435 88 D N 1.487 121.940 120.400 0.088 0.000 2.116 88 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 88 D C 0.376 176.797 176.300 0.201 0.000 0.998 88 D CA 1.430 55.521 54.000 0.152 0.000 0.836 88 D CB -0.973 39.925 40.800 0.163 0.000 0.951 88 D HN 0.363 nan 8.370 nan 0.000 0.449 89 T N 0.955 115.592 114.554 0.138 0.000 2.367 89 T HA 0.278 4.628 4.350 -0.000 0.000 0.207 89 T C 0.515 175.264 174.700 0.083 0.000 1.065 89 T CA 0.907 63.065 62.100 0.097 0.000 1.252 89 T CB -0.206 68.717 68.868 0.093 0.000 1.023 89 T HN 0.352 nan 8.240 nan 0.000 0.462 90 G N 1.997 110.872 108.800 0.124 0.000 2.430 90 G HA2 0.444 4.404 3.960 -0.000 0.000 0.300 90 G HA3 0.444 4.404 3.960 -0.000 0.000 0.300 90 G C -1.658 173.272 174.900 0.050 0.000 1.330 90 G CA -1.136 43.974 45.100 0.016 0.000 0.813 90 G HN 0.622 nan 8.290 nan 0.000 0.487 91 L N 1.364 122.546 121.223 -0.068 0.000 2.385 91 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 91 L C -0.921 175.895 176.870 -0.090 0.000 1.125 91 L CA -1.014 53.785 54.840 -0.068 0.000 0.890 91 L CB -0.960 41.045 42.059 -0.091 0.000 1.251 91 L HN 0.373 nan 8.230 nan 0.000 0.445 92 Y N 5.694 125.871 120.300 -0.204 0.000 2.600 92 Y HA 0.291 4.841 4.550 -0.000 0.000 0.351 92 Y C 0.629 176.402 175.900 -0.212 0.000 1.042 92 Y CA -0.372 57.614 58.100 -0.189 0.000 1.333 92 Y CB -0.022 38.291 38.460 -0.245 0.000 1.172 92 Y HN 0.406 nan 8.280 nan 0.000 0.517 93 I N 3.036 123.579 120.570 -0.045 0.000 2.496 93 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 93 I C 0.122 176.265 176.117 0.043 0.000 1.080 93 I CA -0.188 61.096 61.300 -0.027 0.000 1.404 93 I CB 0.624 38.608 38.000 -0.027 0.000 1.403 93 I HN 0.565 nan 8.210 nan 0.000 0.539 94 c N 8.342 126.979 118.600 0.061 0.000 2.184 94 c HA 0.276 4.846 4.570 -0.000 0.000 0.328 94 c C 0.418 174.578 174.090 0.117 0.000 1.081 94 c CA -0.769 55.656 56.329 0.161 0.000 1.533 94 c CB -0.759 41.918 42.510 0.278 0.000 1.905 94 c HN 0.790 nan 8.230 nan 0.000 0.439 95 K N 4.019 124.480 120.400 0.101 0.000 2.237 95 K HA 0.605 4.925 4.320 -0.000 0.000 0.270 95 K C -0.980 175.661 176.600 0.069 0.000 1.015 95 K CA -0.227 56.100 56.287 0.068 0.000 0.949 95 K CB 0.872 33.407 32.500 0.058 0.000 0.976 95 K HN 0.552 nan 8.250 nan 0.000 0.472 96 V N 3.875 123.799 119.914 0.017 0.000 2.525 96 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 96 V C -0.878 175.148 176.094 -0.113 0.000 1.034 96 V CA -0.819 61.449 62.300 -0.055 0.000 0.863 96 V CB 1.631 33.381 31.823 -0.121 0.000 0.999 96 V HN 0.859 nan 8.190 nan 0.000 0.423 97 E N 3.354 123.492 120.200 -0.103 0.000 2.207 97 E HA 0.586 4.936 4.350 -0.000 0.000 0.270 97 E C -1.386 175.123 176.600 -0.152 0.000 0.927 97 E CA -0.997 55.339 56.400 -0.106 0.000 0.799 97 E CB 2.701 32.456 29.700 0.093 0.000 1.172 97 E HN 0.364 nan 8.360 nan 0.000 0.404 98 L N 4.170 125.282 121.223 -0.186 0.000 2.445 98 L HA 0.222 4.562 4.340 -0.000 0.000 0.252 98 L C -0.304 176.590 176.870 0.041 0.000 1.105 98 L CA -0.166 54.610 54.840 -0.106 0.000 0.943 98 L CB 0.458 42.483 42.059 -0.057 0.000 1.277 98 L HN 0.573 nan 8.230 nan 0.000 0.465 99 M N 0.661 120.323 119.600 0.104 0.000 1.682 99 M HA 0.028 4.508 4.480 -0.000 0.000 0.110 99 M C 0.474 176.841 176.300 0.113 0.000 1.049 99 M CA -0.136 55.268 55.300 0.174 0.000 0.634 99 M CB -0.519 32.156 32.600 0.125 0.000 0.771 99 M HN 0.312 nan 8.290 nan 0.000 0.342 100 Y N 3.294 123.601 120.300 0.011 0.000 2.993 100 Y HA -0.051 4.499 4.550 -0.000 0.000 0.340 100 Y C -1.879 174.013 175.900 -0.014 0.000 1.273 100 Y CA -0.375 57.720 58.100 -0.008 0.000 1.545 100 Y CB -0.188 38.260 38.460 -0.020 0.000 1.275 100 Y HN 0.232 nan 8.280 nan 0.000 0.617 101 P HA 0.240 nan 4.420 nan 0.000 0.278 101 P C -2.755 174.231 177.300 -0.522 0.000 1.266 101 P CA -1.852 60.506 63.100 -1.236 0.000 0.807 101 P CB 0.800 31.937 31.700 -0.938 0.000 1.094 102 P HA 0.162 nan 4.420 nan 0.000 0.270 102 P C -1.967 175.211 177.300 -0.203 0.000 1.223 102 P CA -0.567 62.392 63.100 -0.235 0.000 0.785 102 P CB -1.001 30.590 31.700 -0.181 0.000 0.923 103 P HA 0.154 nan 4.420 nan 0.000 0.281 103 P C -0.645 176.445 177.300 -0.350 0.000 1.264 103 P CA -0.332 62.601 63.100 -0.278 0.000 0.824 103 P CB 0.611 32.102 31.700 -0.348 0.000 1.092 104 Y N 1.189 121.243 120.300 -0.410 0.000 2.262 104 Y HA 0.172 4.722 4.550 -0.000 0.000 0.402 104 Y C -0.459 175.134 175.900 -0.512 0.000 1.320 104 Y CA 0.033 57.946 58.100 -0.312 0.000 1.895 104 Y CB 0.169 38.525 38.460 -0.173 0.000 1.662 104 Y HN 0.369 nan 8.280 nan 0.000 0.671 105 Y N 1.579 121.336 120.300 -0.904 0.000 2.101 105 Y HA 0.167 4.717 4.550 -0.000 0.000 0.312 105 Y C -1.711 173.685 175.900 -0.840 0.000 1.256 105 Y CA -1.069 56.656 58.100 -0.625 0.000 1.540 105 Y CB 0.247 38.521 38.460 -0.310 0.000 1.304 105 Y HN 0.527 nan 8.280 nan 0.000 0.375 106 L N 4.086 125.044 121.223 -0.441 0.000 2.265 106 L HA 0.925 5.265 4.340 -0.000 0.000 0.289 106 L C -0.096 176.717 176.870 -0.096 0.000 1.033 106 L CA 0.145 54.824 54.840 -0.269 0.000 0.814 106 L CB 1.030 43.053 42.059 -0.060 0.000 1.203 106 L HN 0.573 nan 8.230 nan 0.000 0.423 107 G N 6.034 114.782 108.800 -0.086 0.000 2.495 107 G HA2 0.711 4.671 3.960 -0.000 0.000 0.318 107 G HA3 0.711 4.671 3.960 -0.000 0.000 0.318 107 G C -1.229 173.655 174.900 -0.027 0.000 1.257 107 G CA -0.498 44.574 45.100 -0.047 0.000 0.962 107 G HN 0.601 nan 8.290 nan 0.000 0.483 108 I N 0.827 121.384 120.570 -0.021 0.000 2.647 108 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 108 I C 0.725 176.819 176.117 -0.039 0.000 1.078 108 I CA -1.005 60.288 61.300 -0.013 0.000 1.048 108 I CB 2.570 40.572 38.000 0.003 0.000 1.239 108 I HN 0.616 nan 8.210 nan 0.000 0.421 109 G N 1.952 110.732 108.800 -0.033 0.000 2.522 109 G HA2 0.241 4.201 3.960 -0.000 0.000 0.304 109 G HA3 0.241 4.201 3.960 -0.000 0.000 0.304 109 G C -0.011 174.869 174.900 -0.034 0.000 1.210 109 G CA -0.483 44.583 45.100 -0.057 0.000 0.960 109 G HN 0.735 nan 8.290 nan 0.000 0.497 110 N N -0.338 118.344 118.700 -0.031 0.000 2.383 110 N HA 0.347 5.087 4.740 -0.000 0.000 0.192 110 N C 0.806 176.293 175.510 -0.039 0.000 1.141 110 N CA 0.688 53.725 53.050 -0.021 0.000 0.851 110 N CB 0.561 39.047 38.487 -0.003 0.000 0.976 110 N HN 1.042 nan 8.380 nan 0.000 0.465 111 G N -0.596 108.171 108.800 -0.056 0.000 2.981 111 G HA2 0.022 3.982 3.960 -0.000 0.000 0.686 111 G HA3 0.022 3.982 3.960 -0.000 0.000 0.686 111 G C -0.092 174.730 174.900 -0.129 0.000 1.068 111 G CA -0.365 44.679 45.100 -0.094 0.000 0.806 111 G HN 0.420 nan 8.290 nan 0.000 0.568 112 T N 0.575 114.989 114.554 -0.233 0.000 2.856 112 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 112 T C 0.519 175.082 174.700 -0.228 0.000 0.980 112 T CA 0.353 62.304 62.100 -0.248 0.000 1.091 112 T CB 1.003 69.630 68.868 -0.402 0.000 0.936 112 T HN 1.057 nan 8.240 nan 0.000 0.503 113 Q N 3.017 122.711 119.800 -0.177 0.000 2.337 113 Q HA 0.439 4.779 4.340 -0.000 0.000 0.255 113 Q C -0.930 174.910 176.000 -0.268 0.000 0.997 113 Q CA -0.280 55.384 55.803 -0.232 0.000 0.925 113 Q CB -0.183 28.401 28.738 -0.255 0.000 1.212 113 Q HN 0.626 nan 8.270 nan 0.000 0.436 114 I N 5.552 125.964 120.570 -0.263 0.000 2.310 114 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 114 I C -0.587 175.416 176.117 -0.190 0.000 1.073 114 I CA -0.738 60.426 61.300 -0.225 0.000 1.216 114 I CB 0.233 38.024 38.000 -0.348 0.000 1.415 114 I HN 0.582 nan 8.210 nan 0.000 0.480 115 Y N 5.257 125.542 120.300 -0.024 0.000 2.436 115 Y HA 0.168 4.718 4.550 -0.000 0.000 0.343 115 Y C 1.084 176.975 175.900 -0.014 0.000 1.008 115 Y CA -0.316 57.779 58.100 -0.007 0.000 1.241 115 Y CB 0.964 39.421 38.460 -0.005 0.000 1.153 115 Y HN 0.415 nan 8.280 nan 0.000 0.521 116 V N 2.151 122.156 119.914 0.151 0.000 3.539 116 V HA 0.023 4.143 4.120 -0.000 0.000 0.262 116 V C 0.875 177.018 176.094 0.082 0.000 1.381 116 V CA -0.368 61.981 62.300 0.082 0.000 1.060 116 V CB -0.038 31.809 31.823 0.039 0.000 0.842 116 V HN 0.654 nan 8.190 nan 0.000 0.445 117 I N 5.462 126.098 120.570 0.110 0.000 3.875 117 I HA -0.094 4.076 4.170 -0.000 0.000 0.336 117 I C -0.112 176.036 176.117 0.051 0.000 1.118 117 I CA 1.244 62.593 61.300 0.082 0.000 2.575 117 I CB -1.168 36.892 38.000 0.100 0.000 1.845 117 I HN 0.620 nan 8.210 nan 0.000 1.244 118 D N 3.879 124.302 120.400 0.038 0.000 2.732 118 D HA 0.180 4.820 4.640 -0.000 0.000 0.203 118 D C -2.742 173.569 176.300 0.018 0.000 1.342 118 D CA -0.897 53.117 54.000 0.023 0.000 1.190 118 D CB 0.362 41.172 40.800 0.017 0.000 1.406 118 D HN 0.057 nan 8.370 nan 0.000 0.597 119 P HA 0.189 nan 4.420 nan 0.000 0.277 119 P C 0.518 177.823 177.300 0.008 0.000 1.276 119 P CA -0.385 62.722 63.100 0.012 0.000 0.788 119 P CB 0.654 32.362 31.700 0.013 0.000 1.114 120 E N 0.000 120.204 120.200 0.006 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.402 56.400 0.004 0.000 0.976 120 E CB 0.000 29.701 29.700 0.002 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440