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 1yrh_1_E DATA FIRST_RESID 4 DATA SEQUENCE PVKLAIVFYS STGTGYAXAQ EAAEAGRAAG AEVRLLKVRE TAPQDVIDGQ DATA SEQUENCE DAWKANIEAX KDVPEATPAD LEWAEAIVFS SPTRFGGATS QXRAFIDTLG DATA SEQUENCE GLWSSGKLAN KTFSAXTSAQ NVNGGQETTL QTLYXTAXHW GAVLTPPGYT DATA SEQUENCE DEVIFKSGGN PYGASVTANG QPLLENDRAS IRHQVRRQVE LTAKLLEG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.268 177.300 -0.053 0.000 1.155 4 P CA 0.000 63.090 63.100 -0.018 0.000 0.800 4 P CB 0.000 31.706 31.700 0.010 0.000 0.726 5 V N 1.098 120.982 119.914 -0.050 0.000 2.617 5 V HA 0.027 4.147 4.120 0.000 0.000 0.304 5 V C 0.680 176.700 176.094 -0.123 0.000 1.040 5 V CA 0.394 62.644 62.300 -0.083 0.000 1.149 5 V CB -0.172 31.622 31.823 -0.048 0.000 0.914 5 V HN 0.356 nan 8.190 nan 0.000 0.487 6 K N 5.296 125.529 120.400 -0.277 0.000 2.299 6 K HA 0.438 4.758 4.320 0.000 0.000 0.268 6 K C -0.800 175.591 176.600 -0.348 0.000 1.075 6 K CA -0.599 55.340 56.287 -0.580 0.000 0.936 6 K CB 1.145 32.852 32.500 -1.322 0.000 1.228 6 K HN 0.419 nan 8.250 nan 0.000 0.454 7 L N 2.539 123.792 121.223 0.049 0.000 2.287 7 L HA 0.470 4.810 4.340 0.000 0.000 0.287 7 L C -0.909 176.220 176.870 0.431 0.000 1.022 7 L CA -0.206 54.746 54.840 0.186 0.000 0.814 7 L CB 1.358 43.497 42.059 0.134 0.000 1.217 7 L HN 0.644 nan 8.230 nan 0.000 0.420 8 A N 6.856 129.913 122.820 0.395 0.000 2.267 8 A HA 0.674 4.994 4.320 0.000 0.000 0.315 8 A C -0.576 177.168 177.584 0.267 0.000 1.297 8 A CA -0.444 51.825 52.037 0.387 0.000 0.865 8 A CB 0.095 19.366 19.000 0.452 0.000 1.165 8 A HN 0.706 nan 8.150 nan 0.000 0.513 9 I N 2.799 123.494 120.570 0.209 0.000 2.331 9 I HA 0.390 4.560 4.170 0.000 0.000 0.292 9 I C -0.687 175.563 176.117 0.222 0.000 0.998 9 I CA -0.549 60.867 61.300 0.192 0.000 1.267 9 I CB 1.726 39.801 38.000 0.124 0.000 1.386 9 I HN 0.288 nan 8.210 nan 0.000 0.476 10 V N 7.662 127.712 119.914 0.227 0.000 2.447 10 V HA 0.437 4.557 4.120 0.000 0.000 0.292 10 V C -0.635 175.477 176.094 0.031 0.000 1.021 10 V CA -0.607 61.718 62.300 0.043 0.000 0.850 10 V CB 1.096 32.849 31.823 -0.116 0.000 1.005 10 V HN 0.567 nan 8.190 nan 0.000 0.426 11 F N 3.877 123.735 119.950 -0.153 0.000 2.576 11 F HA 0.848 5.375 4.527 -0.000 0.000 0.313 11 F C -1.430 174.321 175.800 -0.082 0.000 1.078 11 F CA -1.301 56.641 58.000 -0.097 0.000 0.921 11 F CB 1.613 40.594 39.000 -0.030 0.000 1.232 11 F HN 0.448 nan 8.300 nan 0.000 0.459 12 Y N 1.959 122.128 120.300 -0.219 0.000 2.377 12 Y HA 0.691 5.242 4.550 0.000 0.000 0.339 12 Y C -0.905 174.963 175.900 -0.053 0.000 1.011 12 Y CA -0.776 57.162 58.100 -0.269 0.000 1.093 12 Y CB 1.842 40.184 38.460 -0.198 0.000 1.201 12 Y HN 0.919 nan 8.280 nan 0.000 0.455 13 S N 2.904 117.914 115.700 -1.150 0.000 2.546 13 S HA 0.488 4.958 4.470 0.000 0.000 0.272 13 S C -0.453 173.508 174.600 -1.065 0.000 1.140 13 S CA -0.401 57.321 58.200 -0.797 0.000 0.920 13 S CB 1.607 64.717 63.200 -0.150 0.000 1.083 13 S HN 0.806 nan 8.310 nan 0.000 0.476 14 S N 1.578 116.776 115.700 -0.837 0.000 2.370 14 S HA 0.043 4.513 4.470 0.000 0.000 0.214 14 S C 1.444 175.616 174.600 -0.715 0.000 1.033 14 S CA 1.123 58.709 58.200 -1.024 0.000 0.941 14 S CB -0.181 62.196 63.200 -1.372 0.000 0.886 14 S HN 0.937 nan 8.310 nan 0.000 0.521 15 T N -1.211 113.062 114.554 -0.469 0.000 3.243 15 T HA 0.543 4.893 4.350 0.000 0.000 0.264 15 T C 1.142 175.786 174.700 -0.093 0.000 1.000 15 T CA 0.574 62.544 62.100 -0.217 0.000 0.901 15 T CB 0.393 69.155 68.868 -0.176 0.000 1.083 15 T HN 0.564 nan 8.240 nan 0.000 0.559 16 G N 1.292 110.049 108.800 -0.073 0.000 2.241 16 G HA2 -0.370 3.590 3.960 0.000 0.000 0.244 16 G HA3 -0.370 3.590 3.960 0.000 0.000 0.244 16 G C 1.086 176.010 174.900 0.041 0.000 0.998 16 G CA 0.507 45.641 45.100 0.057 0.000 0.621 16 G HN 0.562 nan 8.290 nan 0.000 0.519 17 T N 0.800 115.342 114.554 -0.020 0.000 2.746 17 T HA 0.066 4.416 4.350 0.000 0.000 0.267 17 T C 2.484 177.173 174.700 -0.019 0.000 1.039 17 T CA 2.189 64.273 62.100 -0.027 0.000 1.142 17 T CB -0.655 68.191 68.868 -0.036 0.000 0.866 17 T HN 1.066 nan 8.240 nan 0.000 0.444 18 G N 0.023 108.825 108.800 0.003 0.000 2.422 18 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 18 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 18 G C 1.399 176.315 174.900 0.027 0.000 1.140 18 G CA 0.443 45.565 45.100 0.036 0.000 0.775 18 G HN 0.500 nan 8.290 nan 0.000 0.545 19 Y N 2.124 122.361 120.300 -0.105 0.000 2.242 19 Y HA 0.381 4.931 4.550 -0.000 0.000 0.291 19 Y C 2.057 177.771 175.900 -0.310 0.000 1.137 19 Y CA -0.170 57.755 58.100 -0.292 0.000 1.181 19 Y CB -0.755 37.685 38.460 -0.034 0.000 0.989 19 Y HN 0.288 nan 8.280 nan 0.000 0.527 23 Q N 0.054 119.604 119.800 -0.417 0.000 2.061 23 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 23 Q C 1.861 177.739 176.000 -0.204 0.000 0.984 23 Q CA 2.057 57.663 55.803 -0.329 0.000 0.846 23 Q CB -0.109 28.350 28.738 -0.466 0.000 0.902 23 Q HN 0.715 nan 8.270 nan 0.000 0.421 24 E N 0.701 120.786 120.200 -0.192 0.000 2.038 24 E HA -0.214 4.136 4.350 0.000 0.000 0.195 24 E C 1.754 178.301 176.600 -0.088 0.000 1.000 24 E CA 1.679 58.005 56.400 -0.123 0.000 0.803 24 E CB -0.320 29.315 29.700 -0.109 0.000 0.750 24 E HN 0.337 nan 8.360 nan 0.000 0.448 25 A N 0.749 123.515 122.820 -0.089 0.000 1.940 25 A HA -0.069 4.251 4.320 0.000 0.000 0.219 25 A C 2.461 180.022 177.584 -0.038 0.000 1.176 25 A CA 2.256 54.260 52.037 -0.055 0.000 0.631 25 A CB -1.096 17.874 19.000 -0.050 0.000 0.814 25 A HN 0.433 nan 8.150 nan 0.000 0.446 26 A N 0.155 122.946 122.820 -0.048 0.000 1.877 26 A HA -0.199 4.121 4.320 0.000 0.000 0.216 26 A C 2.058 179.634 177.584 -0.013 0.000 1.186 26 A CA 1.857 53.883 52.037 -0.018 0.000 0.620 26 A CB -0.656 18.330 19.000 -0.023 0.000 0.822 26 A HN 0.749 nan 8.150 nan 0.000 0.443 27 E N 0.363 120.543 120.200 -0.033 0.000 2.065 27 E HA -0.223 4.127 4.350 0.000 0.000 0.201 27 E C 2.000 178.591 176.600 -0.015 0.000 1.016 27 E CA 1.661 58.046 56.400 -0.026 0.000 0.818 27 E CB -0.423 29.253 29.700 -0.040 0.000 0.749 27 E HN 0.474 nan 8.360 nan 0.000 0.453 28 A N 0.705 123.514 122.820 -0.019 0.000 2.070 28 A HA -0.038 4.282 4.320 0.000 0.000 0.220 28 A C 2.363 179.943 177.584 -0.007 0.000 1.159 28 A CA 1.525 53.554 52.037 -0.013 0.000 0.656 28 A CB -0.929 18.061 19.000 -0.017 0.000 0.800 28 A HN 0.499 nan 8.150 nan 0.000 0.453 29 G N -0.540 108.260 108.800 0.000 0.000 2.421 29 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 29 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 29 G C 1.751 176.663 174.900 0.020 0.000 1.143 29 G CA 0.591 45.700 45.100 0.013 0.000 0.784 29 G HN 0.556 nan 8.290 nan 0.000 0.541 30 R N 0.649 121.160 120.500 0.018 0.000 2.062 30 R HA 0.090 4.430 4.340 0.000 0.000 0.229 30 R C 3.003 179.310 176.300 0.011 0.000 1.128 30 R CA 1.066 57.178 56.100 0.020 0.000 0.960 30 R CB -0.609 29.700 30.300 0.016 0.000 0.855 30 R HN 0.288 nan 8.270 nan 0.000 0.432 31 A N 1.689 124.512 122.820 0.004 0.000 1.986 31 A HA -0.131 4.190 4.320 0.000 0.000 0.220 31 A C 2.201 179.786 177.584 0.002 0.000 1.171 31 A CA 1.853 53.891 52.037 0.002 0.000 0.640 31 A CB -0.456 18.544 19.000 -0.002 0.000 0.811 31 A HN 0.409 nan 8.150 nan 0.000 0.451 32 A N -2.044 120.777 122.820 0.001 0.000 2.278 32 A HA 0.428 4.748 4.320 0.000 0.000 0.212 32 A C 1.766 179.351 177.584 0.002 0.000 1.213 32 A CA 1.103 53.139 52.037 -0.002 0.000 0.840 32 A CB -0.957 18.037 19.000 -0.009 0.000 0.866 32 A HN 1.907 nan 8.150 nan 0.000 0.489 33 G N -1.854 106.951 108.800 0.009 0.000 2.159 33 G HA2 0.039 3.999 3.960 0.000 0.000 0.256 33 G HA3 0.039 3.999 3.960 0.000 0.000 0.256 33 G C 0.464 175.375 174.900 0.019 0.000 0.977 33 G CA 0.375 45.482 45.100 0.013 0.000 0.652 33 G HN 1.598 nan 8.290 nan 0.000 0.531 34 A N -0.137 122.697 122.820 0.023 0.000 2.340 34 A HA 0.660 4.981 4.320 0.000 0.000 0.268 34 A C 0.420 178.046 177.584 0.071 0.000 1.100 34 A CA 0.438 52.495 52.037 0.034 0.000 0.803 34 A CB 0.491 19.508 19.000 0.029 0.000 1.043 34 A HN 0.658 nan 8.150 nan 0.000 0.488 35 E N 1.620 121.881 120.200 0.103 0.000 2.129 35 E HA 0.417 4.767 4.350 0.000 0.000 0.283 35 E C -0.920 175.864 176.600 0.306 0.000 1.080 35 E CA -0.286 56.228 56.400 0.190 0.000 0.867 35 E CB 0.399 30.243 29.700 0.240 0.000 1.056 35 E HN 0.395 nan 8.360 nan 0.000 0.404 36 V N 5.217 125.265 119.914 0.223 0.000 2.617 36 V HA 0.447 4.567 4.120 0.000 0.000 0.298 36 V C 0.138 176.319 176.094 0.145 0.000 1.048 36 V CA -0.640 61.788 62.300 0.214 0.000 0.964 36 V CB 1.656 33.548 31.823 0.114 0.000 1.004 36 V HN 0.671 nan 8.190 nan 0.000 0.466 37 R N 2.946 123.516 120.500 0.117 0.000 2.467 37 R HA 0.440 4.780 4.340 0.000 0.000 0.299 37 R C -1.334 174.996 176.300 0.051 0.000 1.120 37 R CA -0.751 55.333 56.100 -0.028 0.000 0.940 37 R CB 1.587 31.720 30.300 -0.277 0.000 1.161 37 R HN 0.538 nan 8.270 nan 0.000 0.506 38 L N 4.724 125.984 121.223 0.063 0.000 2.360 38 L HA 0.356 4.696 4.340 0.000 0.000 0.276 38 L C -1.170 175.793 176.870 0.155 0.000 1.121 38 L CA 0.346 55.261 54.840 0.124 0.000 0.845 38 L CB 0.492 42.614 42.059 0.106 0.000 1.143 38 L HN 0.515 nan 8.230 nan 0.000 0.452 39 L N 6.024 127.376 121.223 0.214 0.000 2.438 39 L HA 0.504 4.844 4.340 0.000 0.000 0.270 39 L C -0.497 176.335 176.870 -0.064 0.000 0.972 39 L CA -0.810 54.071 54.840 0.068 0.000 0.831 39 L CB 1.764 43.813 42.059 -0.017 0.000 1.273 39 L HN 0.589 nan 8.230 nan 0.000 0.405 40 K N 1.968 122.200 120.400 -0.280 0.000 2.087 40 K HA 0.687 5.007 4.320 0.000 0.000 0.255 40 K C -0.835 175.462 176.600 -0.505 0.000 0.988 40 K CA -0.760 55.072 56.287 -0.758 0.000 0.915 40 K CB 1.984 34.040 32.500 -0.740 0.000 1.043 40 K HN 0.242 nan 8.250 nan 0.000 0.457 41 V N 2.644 122.256 119.914 -0.502 0.000 2.465 41 V HA 0.178 4.298 4.120 0.000 0.000 0.279 41 V C 0.632 176.658 176.094 -0.113 0.000 1.045 41 V CA -0.751 61.375 62.300 -0.289 0.000 0.938 41 V CB 1.002 32.698 31.823 -0.211 0.000 0.986 41 V HN 0.761 nan 8.190 nan 0.000 0.467 42 R N 2.906 123.367 120.500 -0.065 0.000 2.537 42 R HA -0.002 4.338 4.340 0.000 0.000 0.281 42 R C 0.083 176.395 176.300 0.021 0.000 0.988 42 R CA -0.138 55.952 56.100 -0.018 0.000 1.077 42 R CB 0.355 30.656 30.300 0.002 0.000 0.932 42 R HN 0.812 nan 8.270 nan 0.000 0.409 43 E N 1.993 122.230 120.200 0.062 0.000 2.289 43 E HA 0.032 4.382 4.350 0.000 0.000 0.278 43 E C -0.072 176.560 176.600 0.054 0.000 1.032 43 E CA -0.002 56.479 56.400 0.134 0.000 0.854 43 E CB 1.156 30.969 29.700 0.188 0.000 1.046 43 E HN 0.623 nan 8.360 nan 0.000 0.409 44 T N 1.061 115.640 114.554 0.041 0.000 3.091 44 T HA 0.499 4.849 4.350 0.000 0.000 0.277 44 T C 0.449 175.154 174.700 0.009 0.000 0.996 44 T CA -0.075 62.029 62.100 0.006 0.000 0.897 44 T CB 0.413 69.271 68.868 -0.017 0.000 1.109 44 T HN 0.432 nan 8.240 nan 0.000 0.534 45 A N 2.966 125.809 122.820 0.038 0.000 2.409 45 A HA 0.633 4.953 4.320 0.000 0.000 0.262 45 A C -2.456 175.056 177.584 -0.120 0.000 1.113 45 A CA -1.463 50.565 52.037 -0.015 0.000 0.790 45 A CB -0.165 18.844 19.000 0.014 0.000 1.046 45 A HN 0.223 nan 8.150 nan 0.000 0.496 46 P HA 0.072 nan 4.420 nan 0.000 0.265 46 P C 0.532 177.718 177.300 -0.190 0.000 1.193 46 P CA 0.005 63.033 63.100 -0.119 0.000 0.765 46 P CB 0.603 32.253 31.700 -0.083 0.000 0.823 47 Q N 2.981 122.684 119.800 -0.161 0.000 2.234 47 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 47 Q C 1.329 177.222 176.000 -0.178 0.000 0.980 47 Q CA 2.050 57.742 55.803 -0.185 0.000 0.869 47 Q CB -0.603 28.059 28.738 -0.126 0.000 0.912 47 Q HN 0.537 nan 8.270 nan 0.000 0.436 48 D N -1.257 119.063 120.400 -0.134 0.000 2.097 48 D HA -0.161 4.479 4.640 0.000 0.000 0.195 48 D C 1.743 177.959 176.300 -0.140 0.000 0.989 48 D CA 1.560 55.495 54.000 -0.109 0.000 0.827 48 D CB -0.532 40.225 40.800 -0.071 0.000 0.966 48 D HN 0.233 nan 8.370 nan 0.000 0.456 49 V N 1.377 121.187 119.914 -0.174 0.000 2.343 49 V HA -0.223 3.897 4.120 0.000 0.000 0.247 49 V C 2.747 178.618 176.094 -0.372 0.000 1.051 49 V CA 1.194 63.377 62.300 -0.194 0.000 1.036 49 V CB -0.474 31.252 31.823 -0.161 0.000 0.654 49 V HN 0.167 nan 8.190 nan 0.000 0.451 50 I N -0.006 120.173 120.570 -0.651 0.000 2.142 50 I HA -0.234 3.936 4.170 0.000 0.000 0.240 50 I C 2.205 178.100 176.117 -0.370 0.000 1.078 50 I CA 1.653 62.377 61.300 -0.959 0.000 1.343 50 I CB -0.569 36.849 38.000 -0.970 0.000 1.046 50 I HN 0.273 nan 8.210 nan 0.000 0.405 51 D N 1.010 121.266 120.400 -0.240 0.000 2.315 51 D HA -0.149 4.491 4.640 0.000 0.000 0.211 51 D C 2.109 178.382 176.300 -0.045 0.000 0.977 51 D CA 1.304 55.239 54.000 -0.109 0.000 0.894 51 D CB -0.387 40.358 40.800 -0.092 0.000 0.910 51 D HN 0.483 nan 8.370 nan 0.000 0.490 52 G N -0.283 108.495 108.800 -0.036 0.000 2.422 52 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 52 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 52 G C 0.835 175.778 174.900 0.072 0.000 1.140 52 G CA 0.302 45.416 45.100 0.023 0.000 0.775 52 G HN 0.261 nan 8.290 nan 0.000 0.545 53 Q N -0.884 118.994 119.800 0.129 0.000 2.309 53 Q HA 0.329 4.669 4.340 0.000 0.000 0.264 53 Q C 0.124 176.215 176.000 0.152 0.000 1.008 53 Q CA -0.584 55.320 55.803 0.169 0.000 0.853 53 Q CB 2.225 31.132 28.738 0.280 0.000 1.314 53 Q HN 0.123 nan 8.270 nan 0.000 0.448 54 D N 1.345 121.811 120.400 0.111 0.000 2.162 54 D HA -0.041 4.599 4.640 0.000 0.000 0.205 54 D C 1.526 177.892 176.300 0.110 0.000 0.964 54 D CA 1.374 55.427 54.000 0.089 0.000 0.847 54 D CB 0.259 41.093 40.800 0.058 0.000 0.988 54 D HN 0.632 nan 8.370 nan 0.000 0.480 55 A N 0.051 122.936 122.820 0.108 0.000 1.978 55 A HA -0.155 4.165 4.320 0.000 0.000 0.220 55 A C 2.086 179.763 177.584 0.155 0.000 1.170 55 A CA 1.065 53.158 52.037 0.094 0.000 0.636 55 A CB -1.163 17.864 19.000 0.046 0.000 0.810 55 A HN 0.506 nan 8.150 nan 0.000 0.448 56 W N 0.933 122.229 121.300 -0.007 0.000 2.378 56 W HA -0.087 4.573 4.660 -0.000 0.000 0.313 56 W C 2.053 178.561 176.519 -0.018 0.000 1.197 56 W CA 1.608 58.943 57.345 -0.016 0.000 1.304 56 W CB -0.687 28.768 29.460 -0.008 0.000 1.148 56 W HN 0.332 nan 8.180 nan 0.000 0.494 57 K N -0.128 120.399 120.400 0.211 0.000 2.059 57 K HA -0.219 4.101 4.320 0.000 0.000 0.212 57 K C 2.182 178.832 176.600 0.082 0.000 1.050 57 K CA 2.116 58.447 56.287 0.075 0.000 0.927 57 K CB -0.667 31.854 32.500 0.034 0.000 0.714 57 K HN 0.083 nan 8.250 nan 0.000 0.447 58 A N 1.732 124.609 122.820 0.094 0.000 1.877 58 A HA -0.243 4.077 4.320 0.000 0.000 0.216 58 A C 1.964 179.598 177.584 0.084 0.000 1.186 58 A CA 2.011 54.093 52.037 0.075 0.000 0.620 58 A CB -0.768 18.273 19.000 0.069 0.000 0.822 58 A HN 0.346 nan 8.150 nan 0.000 0.443 59 N N 0.281 119.044 118.700 0.105 0.000 2.069 59 N HA -0.132 4.608 4.740 0.000 0.000 0.191 59 N C 1.497 177.028 175.510 0.034 0.000 1.031 59 N CA 2.001 55.101 53.050 0.083 0.000 0.852 59 N CB -0.430 38.090 38.487 0.054 0.000 1.018 59 N HN 0.518 nan 8.380 nan 0.000 0.423 60 I N 0.172 120.788 120.570 0.077 0.000 2.208 60 I HA -0.250 3.920 4.170 0.000 0.000 0.245 60 I C 2.232 178.346 176.117 -0.005 0.000 1.097 60 I CA 1.367 62.683 61.300 0.028 0.000 1.363 60 I CB -0.380 37.654 38.000 0.056 0.000 1.051 60 I HN 0.308 nan 8.210 nan 0.000 0.413 61 E N 1.862 122.074 120.200 0.019 0.000 2.110 61 E HA -0.091 4.259 4.350 0.000 0.000 0.193 61 E C 1.123 177.737 176.600 0.024 0.000 0.988 61 E CA 1.073 57.483 56.400 0.016 0.000 0.804 61 E CB -0.064 29.651 29.700 0.025 0.000 0.745 61 E HN 0.438 nan 8.360 nan 0.000 0.458 65 D N 1.970 122.376 120.400 0.010 0.000 2.249 65 D HA 0.082 4.722 4.640 0.000 0.000 0.205 65 D C 0.228 176.542 176.300 0.023 0.000 0.962 65 D CA 0.560 54.571 54.000 0.019 0.000 0.860 65 D CB 0.464 41.284 40.800 0.034 0.000 0.955 65 D HN 0.044 nan 8.370 nan 0.000 0.505 66 V N 3.689 123.622 119.914 0.031 0.000 2.529 66 V HA 0.134 4.254 4.120 0.000 0.000 0.292 66 V C -1.769 174.324 176.094 -0.002 0.000 1.028 66 V CA -0.961 61.369 62.300 0.050 0.000 1.074 66 V CB 0.693 32.577 31.823 0.101 0.000 0.958 66 V HN 0.086 nan 8.190 nan 0.000 0.481 67 P HA 0.348 nan 4.420 nan 0.000 0.278 67 P C -0.603 176.662 177.300 -0.058 0.000 1.266 67 P CA -0.714 62.367 63.100 -0.031 0.000 0.807 67 P CB 1.115 32.797 31.700 -0.030 0.000 1.094 68 E N -0.284 119.879 120.200 -0.062 0.000 2.216 68 E HA 0.476 4.826 4.350 0.000 0.000 0.279 68 E C -0.232 176.331 176.600 -0.062 0.000 0.997 68 E CA -0.924 55.424 56.400 -0.086 0.000 0.817 68 E CB 1.182 30.846 29.700 -0.059 0.000 1.096 68 E HN 0.444 nan 8.360 nan 0.000 0.393 69 A N 2.835 125.582 122.820 -0.123 0.000 2.522 69 A HA 0.156 4.476 4.320 0.000 0.000 0.256 69 A C 0.515 178.219 177.584 0.199 0.000 1.086 69 A CA -0.128 51.871 52.037 -0.063 0.000 0.763 69 A CB -0.259 18.454 19.000 -0.478 0.000 1.024 69 A HN 0.624 nan 8.150 nan 0.000 0.502 70 T N 0.476 115.159 114.554 0.216 0.000 2.897 70 T HA 0.584 4.934 4.350 0.000 0.000 0.278 70 T C -2.031 172.833 174.700 0.273 0.000 0.981 70 T CA -1.562 60.666 62.100 0.213 0.000 0.973 70 T CB 1.024 69.948 68.868 0.094 0.000 1.092 70 T HN 0.290 nan 8.240 nan 0.000 0.543 71 P HA 0.184 nan 4.420 nan 0.000 0.229 71 P C 1.324 178.658 177.300 0.056 0.000 1.160 71 P CA 0.512 63.613 63.100 0.003 0.000 0.777 71 P CB -0.278 31.375 31.700 -0.079 0.000 0.814 72 A N 0.112 122.978 122.820 0.077 0.000 1.929 72 A HA -0.166 4.154 4.320 0.000 0.000 0.216 72 A C 2.037 179.703 177.584 0.136 0.000 1.176 72 A CA 1.436 53.522 52.037 0.082 0.000 0.628 72 A CB -1.201 17.833 19.000 0.057 0.000 0.816 72 A HN 0.067 nan 8.150 nan 0.000 0.444 73 D N 0.157 120.647 120.400 0.149 0.000 2.182 73 D HA -0.126 4.514 4.640 0.000 0.000 0.201 73 D C 1.793 178.293 176.300 0.333 0.000 0.986 73 D CA 1.086 55.202 54.000 0.193 0.000 0.847 73 D CB -0.098 40.788 40.800 0.143 0.000 0.942 73 D HN 0.457 nan 8.370 nan 0.000 0.467 74 L N 0.527 121.912 121.223 0.271 0.000 2.313 74 L HA -0.057 4.283 4.340 0.000 0.000 0.214 74 L C 2.342 179.296 176.870 0.142 0.000 1.119 74 L CA 0.542 55.516 54.840 0.223 0.000 0.809 74 L CB -0.240 41.894 42.059 0.124 0.000 0.933 74 L HN -0.041 nan 8.230 nan 0.000 0.449 75 E N -0.039 120.241 120.200 0.132 0.000 2.031 75 E HA -0.284 4.066 4.350 0.000 0.000 0.193 75 E C 1.947 178.640 176.600 0.154 0.000 0.994 75 E CA 1.685 58.145 56.400 0.101 0.000 0.800 75 E CB -0.203 29.551 29.700 0.089 0.000 0.752 75 E HN 0.512 nan 8.360 nan 0.000 0.447 76 W N 1.614 122.929 121.300 0.025 0.000 2.392 76 W HA -0.040 4.620 4.660 0.000 0.000 0.279 76 W C 0.586 177.127 176.519 0.037 0.000 1.225 76 W CA 0.967 58.330 57.345 0.030 0.000 1.233 76 W CB -0.030 29.452 29.460 0.037 0.000 1.122 76 W HN -0.054 nan 8.180 nan 0.000 0.561 77 A N 0.882 123.801 122.820 0.164 0.000 2.366 77 A HA 0.263 4.583 4.320 0.000 0.000 0.249 77 A C 0.613 178.100 177.584 -0.162 0.000 1.084 77 A CA 0.487 52.482 52.037 -0.069 0.000 0.794 77 A CB 0.612 19.766 19.000 0.256 0.000 1.034 77 A HN 0.444 nan 8.150 nan 0.000 0.491 78 E N -0.156 119.938 120.200 -0.175 0.000 2.564 78 E HA 0.313 4.663 4.350 0.000 0.000 0.203 78 E C 0.498 177.088 176.600 -0.018 0.000 0.867 78 E CA 0.497 56.836 56.400 -0.102 0.000 1.250 78 E CB 0.472 30.081 29.700 -0.152 0.000 1.215 78 E HN 0.782 nan 8.360 nan 0.000 0.566 79 A N 1.671 124.481 122.820 -0.017 0.000 2.328 79 A HA 0.587 4.907 4.320 0.000 0.000 0.284 79 A C -0.439 177.200 177.584 0.092 0.000 1.160 79 A CA -0.195 51.863 52.037 0.036 0.000 0.818 79 A CB 0.081 19.090 19.000 0.015 0.000 1.087 79 A HN 0.189 nan 8.150 nan 0.000 0.504 80 I N 2.261 122.901 120.570 0.117 0.000 2.509 80 I HA 0.467 4.637 4.170 0.000 0.000 0.293 80 I C -0.926 175.174 176.117 -0.028 0.000 1.020 80 I CA -0.838 60.558 61.300 0.160 0.000 1.088 80 I CB 2.293 40.474 38.000 0.303 0.000 1.267 80 I HN 0.299 nan 8.210 nan 0.000 0.430 81 V N 6.094 126.030 119.914 0.038 0.000 2.525 81 V HA 0.424 4.544 4.120 0.000 0.000 0.299 81 V C -0.969 175.246 176.094 0.203 0.000 1.034 81 V CA -0.497 61.755 62.300 -0.082 0.000 0.863 81 V CB 1.898 33.705 31.823 -0.027 0.000 0.999 81 V HN 0.340 nan 8.190 nan 0.000 0.423 82 F N 2.684 122.490 119.950 -0.239 0.000 2.420 82 F HA 0.640 5.167 4.527 0.000 0.000 0.342 82 F C 0.581 176.368 175.800 -0.021 0.000 1.113 82 F CA -0.847 57.139 58.000 -0.023 0.000 1.059 82 F CB 2.001 41.077 39.000 0.128 0.000 1.128 82 F HN 0.386 nan 8.300 nan 0.000 0.475 83 S N 2.634 118.439 115.700 0.175 0.000 2.707 83 S HA 0.575 5.045 4.470 0.000 0.000 0.312 83 S C -0.805 173.870 174.600 0.125 0.000 1.116 83 S CA -0.301 57.982 58.200 0.138 0.000 1.078 83 S CB 0.762 64.053 63.200 0.152 0.000 0.997 83 S HN 0.650 nan 8.310 nan 0.000 0.477 84 S N 5.604 121.370 115.700 0.110 0.000 2.541 84 S HA 0.780 5.250 4.470 0.000 0.000 0.280 84 S C -2.994 171.662 174.600 0.093 0.000 1.112 84 S CA -1.498 56.773 58.200 0.118 0.000 0.925 84 S CB 1.582 64.833 63.200 0.085 0.000 1.067 84 S HN 0.532 nan 8.310 nan 0.000 0.479 85 P HA 0.209 nan 4.420 nan 0.000 0.274 85 P C -0.267 177.045 177.300 0.019 0.000 1.237 85 P CA -0.155 62.969 63.100 0.040 0.000 0.793 85 P CB 0.188 31.893 31.700 0.009 0.000 0.977 86 T N 0.102 114.651 114.554 -0.007 0.000 2.832 86 T HA 0.301 4.651 4.350 0.000 0.000 0.296 86 T C 0.287 174.928 174.700 -0.099 0.000 0.968 86 T CA -0.764 61.321 62.100 -0.025 0.000 1.107 86 T CB 0.078 68.944 68.868 -0.005 0.000 0.916 86 T HN 0.217 nan 8.240 nan 0.000 0.517 87 R N 3.243 123.669 120.500 -0.124 0.000 2.312 87 R HA 0.289 4.629 4.340 0.000 0.000 0.310 87 R C -0.790 175.379 176.300 -0.219 0.000 1.064 87 R CA -0.655 55.263 56.100 -0.304 0.000 0.983 87 R CB -0.153 30.004 30.300 -0.239 0.000 1.139 87 R HN 0.809 nan 8.270 nan 0.000 0.536 88 F N 1.176 121.131 119.950 0.008 0.000 2.060 88 F HA -0.234 4.293 4.527 0.000 0.000 0.290 88 F C 1.479 177.283 175.800 0.006 0.000 1.068 88 F CA 1.041 59.045 58.000 0.008 0.000 1.020 88 F CB -1.575 37.428 39.000 0.006 0.000 1.490 88 F HN 0.932 nan 8.300 nan 0.000 0.753 89 G N 1.168 110.065 108.800 0.163 0.000 2.393 89 G HA2 0.180 4.140 3.960 0.000 0.000 0.304 89 G HA3 0.180 4.140 3.960 0.000 0.000 0.304 89 G C 0.655 175.597 174.900 0.069 0.000 0.977 89 G CA 0.815 45.972 45.100 0.095 0.000 0.803 89 G HN 2.145 nan 8.290 nan 0.000 0.511 90 G N -2.428 106.410 108.800 0.064 0.000 2.646 90 G HA2 0.794 4.754 3.960 0.000 0.000 0.291 90 G HA3 0.794 4.754 3.960 0.000 0.000 0.291 90 G C -0.285 174.633 174.900 0.030 0.000 1.445 90 G CA 0.097 45.225 45.100 0.048 0.000 0.814 90 G HN 1.422 nan 8.290 nan 0.000 0.495 91 A N 0.077 122.915 122.820 0.029 0.000 2.346 91 A HA 0.702 5.022 4.320 0.000 0.000 0.252 91 A C 1.217 178.792 177.584 -0.015 0.000 1.089 91 A CA 0.620 52.670 52.037 0.021 0.000 0.797 91 A CB -0.074 18.953 19.000 0.046 0.000 1.047 91 A HN 2.002 nan 8.150 nan 0.000 0.494 92 T N -0.696 113.828 114.554 -0.049 0.000 2.900 92 T HA 0.273 4.623 4.350 0.000 0.000 0.307 92 T C 1.413 176.036 174.700 -0.129 0.000 1.065 92 T CA 0.165 62.192 62.100 -0.122 0.000 1.105 92 T CB 0.687 69.397 68.868 -0.264 0.000 0.979 92 T HN 1.421 nan 8.240 nan 0.000 0.544 93 S N 2.039 117.666 115.700 -0.122 0.000 2.365 93 S HA -0.193 4.277 4.470 0.000 0.000 0.225 93 S C 1.017 175.534 174.600 -0.139 0.000 1.039 93 S CA 0.856 58.998 58.200 -0.096 0.000 1.033 93 S CB -0.838 62.321 63.200 -0.068 0.000 0.887 93 S HN 0.860 nan 8.310 nan 0.000 0.447 97 A N 0.755 123.584 122.820 0.014 0.000 1.898 97 A HA -0.032 4.288 4.320 0.000 0.000 0.214 97 A C 1.818 179.433 177.584 0.052 0.000 1.183 97 A CA 1.209 53.254 52.037 0.014 0.000 0.622 97 A CB -0.509 18.486 19.000 -0.008 0.000 0.824 97 A HN 0.173 nan 8.150 nan 0.000 0.444 98 F N 0.972 120.893 119.950 -0.049 0.000 2.043 98 F HA -0.233 4.294 4.527 0.000 0.000 0.297 98 F C 1.938 177.767 175.800 0.048 0.000 1.121 98 F CA 2.002 59.987 58.000 -0.025 0.000 1.199 98 F CB -0.495 38.458 39.000 -0.078 0.000 0.968 98 F HN 0.179 nan 8.300 nan 0.000 0.478 99 I N 0.559 121.162 120.570 0.054 0.000 2.185 99 I HA -0.366 3.804 4.170 0.000 0.000 0.246 99 I C 1.474 177.580 176.117 -0.017 0.000 1.088 99 I CA 1.919 63.277 61.300 0.097 0.000 1.347 99 I CB -0.603 37.576 38.000 0.299 0.000 1.041 99 I HN 0.158 nan 8.210 nan 0.000 0.415 100 D N -0.216 120.168 120.400 -0.026 0.000 2.378 100 D HA -0.067 4.573 4.640 0.000 0.000 0.227 100 D C 1.476 177.729 176.300 -0.079 0.000 1.012 100 D CA 0.870 54.846 54.000 -0.041 0.000 0.905 100 D CB -0.192 40.590 40.800 -0.030 0.000 0.895 100 D HN 0.383 nan 8.370 nan 0.000 0.532 101 T N -2.108 112.361 114.554 -0.141 0.000 3.258 101 T HA 0.247 4.597 4.350 0.000 0.000 0.263 101 T C 0.817 175.418 174.700 -0.165 0.000 0.983 101 T CA -0.332 61.684 62.100 -0.142 0.000 0.907 101 T CB -0.551 68.230 68.868 -0.145 0.000 1.096 101 T HN 0.050 nan 8.240 nan 0.000 0.556 102 L N -0.250 120.891 121.223 -0.135 0.000 3.122 102 L HA 0.470 4.810 4.340 0.000 0.000 0.274 102 L C 2.184 179.043 176.870 -0.017 0.000 1.222 102 L CA -0.351 54.414 54.840 -0.126 0.000 1.028 102 L CB 0.150 42.092 42.059 -0.194 0.000 1.386 102 L HN 0.444 nan 8.230 nan 0.000 0.578 103 G N 0.300 109.092 108.800 -0.012 0.000 2.484 103 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 103 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 103 G C 1.452 176.424 174.900 0.119 0.000 1.130 103 G CA 0.804 45.925 45.100 0.036 0.000 0.784 103 G HN 0.449 nan 8.290 nan 0.000 0.543 104 G N 0.907 109.738 108.800 0.051 0.000 2.402 104 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 104 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 104 G C 1.681 176.612 174.900 0.050 0.000 1.162 104 G CA 0.735 45.862 45.100 0.046 0.000 0.777 104 G HN 0.375 nan 8.290 nan 0.000 0.539 105 L N -1.439 119.796 121.223 0.020 0.000 2.068 105 L HA 0.189 4.529 4.340 0.000 0.000 0.204 105 L C 2.399 179.275 176.870 0.009 0.000 1.076 105 L CA 0.885 55.711 54.840 -0.024 0.000 0.753 105 L CB -0.670 41.325 42.059 -0.107 0.000 0.910 105 L HN 0.430 nan 8.230 nan 0.000 0.439 106 W N 0.732 121.952 121.300 -0.134 0.000 2.301 106 W HA -0.320 4.340 4.660 -0.000 0.000 0.325 106 W C 2.688 179.189 176.519 -0.029 0.000 1.250 106 W CA 2.452 59.753 57.345 -0.073 0.000 1.261 106 W CB -0.253 29.201 29.460 -0.009 0.000 1.157 106 W HN 0.028 nan 8.180 nan 0.000 0.473 107 S N -0.015 115.901 115.700 0.360 0.000 2.355 107 S HA -0.239 4.231 4.470 0.000 0.000 0.222 107 S C 1.851 176.416 174.600 -0.058 0.000 1.031 107 S CA 1.765 60.073 58.200 0.180 0.000 0.993 107 S CB -1.171 62.229 63.200 0.333 0.000 0.859 107 S HN 0.434 nan 8.310 nan 0.000 0.453 108 S N 0.717 116.409 115.700 -0.015 0.000 2.584 108 S HA 0.214 4.684 4.470 0.000 0.000 0.240 108 S C 1.563 176.110 174.600 -0.088 0.000 0.975 108 S CA 1.016 59.191 58.200 -0.041 0.000 0.949 108 S CB -0.552 62.637 63.200 -0.019 0.000 0.761 108 S HN 0.823 nan 8.310 nan 0.000 0.536 109 G N 0.416 109.122 108.800 -0.157 0.000 2.420 109 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 109 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 109 G C 0.179 174.988 174.900 -0.151 0.000 1.117 109 G CA 0.040 45.038 45.100 -0.171 0.000 0.657 109 G HN 0.612 nan 8.290 nan 0.000 0.512 110 K N 0.502 120.835 120.400 -0.111 0.000 2.584 110 K HA 0.396 4.716 4.320 0.000 0.000 0.277 110 K C 1.642 178.161 176.600 -0.135 0.000 0.960 110 K CA 1.188 57.415 56.287 -0.100 0.000 0.975 110 K CB -0.153 32.299 32.500 -0.079 0.000 0.885 110 K HN 0.977 nan 8.250 nan 0.000 0.515 111 L N -2.377 118.773 121.223 -0.121 0.000 3.495 111 L HA -0.305 4.035 4.340 0.000 0.000 0.412 111 L C 0.480 177.333 176.870 -0.029 0.000 0.717 111 L CA 0.828 55.585 54.840 -0.137 0.000 2.795 111 L CB -1.569 40.284 42.059 -0.343 0.000 0.936 111 L HN 0.763 nan 8.230 nan 0.000 0.674 112 A N 0.628 123.425 122.820 -0.040 0.000 2.507 112 A HA 0.378 4.698 4.320 0.000 0.000 0.235 112 A C 1.239 178.830 177.584 0.013 0.000 1.070 112 A CA 1.050 53.082 52.037 -0.007 0.000 0.768 112 A CB 0.113 19.083 19.000 -0.049 0.000 1.011 112 A HN 0.610 nan 8.150 nan 0.000 0.502 113 N N -1.411 117.309 118.700 0.033 0.000 2.946 113 N HA -0.181 4.559 4.740 0.000 0.000 0.223 113 N C -0.279 175.260 175.510 0.049 0.000 0.850 113 N CA 2.199 55.268 53.050 0.032 0.000 1.057 113 N CB -1.546 36.944 38.487 0.006 0.000 1.020 113 N HN 0.830 nan 8.380 nan 0.000 0.616 114 K N 1.451 121.892 120.400 0.067 0.000 2.448 114 K HA 0.178 4.498 4.320 0.000 0.000 0.278 114 K C 0.727 177.410 176.600 0.139 0.000 1.009 114 K CA 0.601 56.940 56.287 0.086 0.000 0.995 114 K CB 0.324 32.882 32.500 0.098 0.000 0.917 114 K HN 0.325 nan 8.250 nan 0.000 0.481 115 T N -0.097 114.528 114.554 0.118 0.000 2.918 115 T HA 0.330 4.680 4.350 0.000 0.000 0.302 115 T C -0.462 174.375 174.700 0.229 0.000 1.045 115 T CA -0.521 61.665 62.100 0.144 0.000 1.114 115 T CB 0.308 69.223 68.868 0.078 0.000 0.965 115 T HN 0.414 nan 8.240 nan 0.000 0.540 116 F N 1.794 121.778 119.950 0.055 0.000 2.581 116 F HA 0.601 5.128 4.527 0.000 0.000 0.311 116 F C -0.462 175.368 175.800 0.050 0.000 1.113 116 F CA -0.233 57.774 58.000 0.011 0.000 0.935 116 F CB 2.111 41.088 39.000 -0.038 0.000 1.232 116 F HN 1.093 nan 8.300 nan 0.000 0.445 117 S N 3.960 119.241 115.700 -0.698 0.000 2.596 117 S HA 0.990 5.460 4.470 0.000 0.000 0.270 117 S C -1.481 172.632 174.600 -0.813 0.000 1.155 117 S CA -0.251 57.688 58.200 -0.435 0.000 0.827 117 S CB 1.536 64.701 63.200 -0.058 0.000 1.130 117 S HN 1.338 nan 8.310 nan 0.000 0.467 121 S N 0.144 115.863 115.700 0.031 0.000 2.615 121 S HA 0.964 5.434 4.470 0.000 0.000 0.269 121 S C -1.237 173.367 174.600 0.006 0.000 1.161 121 S CA -0.104 58.106 58.200 0.016 0.000 0.817 121 S CB 1.385 64.587 63.200 0.002 0.000 1.131 121 S HN 1.950 nan 8.310 nan 0.000 0.467 122 A N 0.243 123.063 122.820 0.001 0.000 2.599 122 A HA 0.646 4.966 4.320 0.000 0.000 0.294 122 A C -0.035 177.546 177.584 -0.004 0.000 1.055 122 A CA -0.609 51.426 52.037 -0.003 0.000 0.683 122 A CB 0.949 19.957 19.000 0.014 0.000 1.278 122 A HN 0.741 nan 8.150 nan 0.000 0.412 123 Q N 0.178 119.973 119.800 -0.009 0.000 2.435 123 Q HA 0.003 4.343 4.340 0.000 0.000 0.207 123 Q C -0.231 175.775 176.000 0.010 0.000 0.956 123 Q CA 0.733 56.534 55.803 -0.003 0.000 0.917 123 Q CB 0.120 28.853 28.738 -0.008 0.000 0.997 123 Q HN 0.628 nan 8.270 nan 0.000 0.497 124 N N -0.658 118.053 118.700 0.018 0.000 2.272 124 N HA 0.077 4.817 4.740 0.000 0.000 0.305 124 N C 0.922 176.451 175.510 0.032 0.000 1.103 124 N CA -0.020 53.045 53.050 0.026 0.000 0.791 124 N CB 2.230 40.737 38.487 0.033 0.000 1.356 124 N HN -0.173 nan 8.380 nan 0.000 0.486 125 V N 0.004 119.939 119.914 0.034 0.000 2.358 125 V HA -0.075 4.045 4.120 0.000 0.000 0.246 125 V C 0.685 176.810 176.094 0.051 0.000 1.047 125 V CA 1.448 63.773 62.300 0.042 0.000 1.035 125 V CB -0.582 31.266 31.823 0.041 0.000 0.658 125 V HN 0.563 nan 8.190 nan 0.000 0.452 126 N N 0.833 119.562 118.700 0.050 0.000 2.467 126 N HA 0.487 5.227 4.740 0.000 0.000 0.278 126 N C 0.542 176.084 175.510 0.054 0.000 1.306 126 N CA 0.452 53.536 53.050 0.056 0.000 0.905 126 N CB 0.854 39.373 38.487 0.054 0.000 1.236 126 N HN 0.576 nan 8.380 nan 0.000 0.509 127 G N -0.287 108.544 108.800 0.052 0.000 4.873 127 G HA2 0.472 4.432 3.960 0.000 0.000 0.314 127 G HA3 0.472 4.432 3.960 0.000 0.000 0.314 127 G C 0.824 175.758 174.900 0.056 0.000 1.426 127 G CA -0.296 44.836 45.100 0.055 0.000 1.136 127 G HN 0.263 nan 8.290 nan 0.000 0.589 128 G N 0.077 108.911 108.800 0.057 0.000 2.141 128 G HA2 -0.283 3.677 3.960 0.000 0.000 0.231 128 G HA3 -0.283 3.677 3.960 0.000 0.000 0.231 128 G C 0.954 175.885 174.900 0.052 0.000 0.984 128 G CA 0.437 45.569 45.100 0.053 0.000 0.660 128 G HN 0.546 nan 8.290 nan 0.000 0.525 129 Q N -0.374 119.463 119.800 0.062 0.000 2.224 129 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 129 Q C 2.314 178.372 176.000 0.097 0.000 0.970 129 Q CA 1.716 57.564 55.803 0.075 0.000 0.865 129 Q CB -0.011 28.774 28.738 0.079 0.000 0.922 129 Q HN 0.813 nan 8.270 nan 0.000 0.445 130 E N -0.419 119.835 120.200 0.090 0.000 2.057 130 E HA -0.087 4.263 4.350 0.000 0.000 0.190 130 E C 2.107 178.657 176.600 -0.083 0.000 0.969 130 E CA 1.434 57.868 56.400 0.056 0.000 0.812 130 E CB 0.002 29.766 29.700 0.107 0.000 0.777 130 E HN 0.360 nan 8.360 nan 0.000 0.455 131 T N -0.659 113.867 114.554 -0.047 0.000 2.881 131 T HA -0.119 4.231 4.350 0.000 0.000 0.270 131 T C 2.017 176.709 174.700 -0.012 0.000 1.068 131 T CA 1.543 63.612 62.100 -0.053 0.000 1.131 131 T CB -0.570 68.291 68.868 -0.012 0.000 0.871 131 T HN -0.043 nan 8.240 nan 0.000 0.479 132 T N 1.959 116.526 114.554 0.022 0.000 2.867 132 T HA 0.196 4.546 4.350 0.000 0.000 0.268 132 T C 1.838 176.580 174.700 0.070 0.000 1.057 132 T CA 0.835 62.962 62.100 0.045 0.000 1.136 132 T CB -0.368 68.530 68.868 0.050 0.000 0.874 132 T HN 0.301 nan 8.240 nan 0.000 0.466 133 L N 0.876 122.152 121.223 0.089 0.000 2.005 133 L HA -0.121 4.219 4.340 0.000 0.000 0.207 133 L C 2.923 179.944 176.870 0.250 0.000 1.072 133 L CA 1.479 56.432 54.840 0.188 0.000 0.744 133 L CB -0.679 41.543 42.059 0.272 0.000 0.895 133 L HN 0.303 nan 8.230 nan 0.000 0.433 134 Q N 0.258 120.100 119.800 0.070 0.000 2.142 134 Q HA -0.329 4.011 4.340 0.000 0.000 0.213 134 Q C 1.984 178.028 176.000 0.072 0.000 1.004 134 Q CA 3.268 59.076 55.803 0.008 0.000 0.883 134 Q CB -0.379 28.265 28.738 -0.155 0.000 0.939 134 Q HN 0.624 nan 8.270 nan 0.000 0.413 135 T N -1.107 113.471 114.554 0.042 0.000 2.821 135 T HA -0.104 4.246 4.350 0.000 0.000 0.267 135 T C 1.949 176.653 174.700 0.006 0.000 1.046 135 T CA 1.319 63.427 62.100 0.014 0.000 1.139 135 T CB -0.421 68.452 68.868 0.009 0.000 0.871 135 T HN 0.347 nan 8.240 nan 0.000 0.454 136 L N -0.852 120.404 121.223 0.054 0.000 2.056 136 L HA 0.099 4.439 4.340 0.000 0.000 0.207 136 L C 1.392 178.194 176.870 -0.113 0.000 1.078 136 L CA 0.796 55.657 54.840 0.035 0.000 0.749 136 L CB -0.581 41.574 42.059 0.159 0.000 0.901 136 L HN 0.246 nan 8.230 nan 0.000 0.433 143 W N 1.975 123.406 121.300 0.219 0.000 2.595 143 W HA 0.276 4.936 4.660 -0.000 0.000 0.257 143 W C 1.532 178.056 176.519 0.008 0.000 1.267 143 W CA 1.694 59.114 57.345 0.126 0.000 1.300 143 W CB -0.505 28.968 29.460 0.022 0.000 1.120 143 W HN 0.436 nan 8.180 nan 0.000 0.618 144 G N 0.407 109.336 108.800 0.215 0.000 2.248 144 G HA2 0.029 3.989 3.960 0.000 0.000 0.263 144 G HA3 0.029 3.989 3.960 0.000 0.000 0.263 144 G C 0.144 175.110 174.900 0.110 0.000 1.082 144 G CA -0.099 45.062 45.100 0.102 0.000 0.863 144 G HN 0.475 nan 8.290 nan 0.000 0.495 145 A N -0.631 122.268 122.820 0.132 0.000 2.312 145 A HA 0.825 5.145 4.320 0.000 0.000 0.328 145 A C 0.412 178.064 177.584 0.113 0.000 1.158 145 A CA -0.358 51.764 52.037 0.142 0.000 0.821 145 A CB 1.663 20.774 19.000 0.185 0.000 1.170 145 A HN 1.218 nan 8.150 nan 0.000 0.490 146 V N 3.434 123.420 119.914 0.121 0.000 2.372 146 V HA 0.147 4.267 4.120 0.000 0.000 0.261 146 V C -0.011 176.178 176.094 0.159 0.000 1.055 146 V CA 0.135 62.500 62.300 0.108 0.000 0.930 146 V CB -0.101 31.769 31.823 0.077 0.000 1.031 146 V HN 0.622 nan 8.190 nan 0.000 0.479 147 L N 5.441 126.764 121.223 0.168 0.000 2.290 147 L HA 0.450 4.790 4.340 0.000 0.000 0.284 147 L C 0.675 177.648 176.870 0.172 0.000 1.078 147 L CA -0.117 54.879 54.840 0.260 0.000 0.815 147 L CB 1.081 43.315 42.059 0.292 0.000 1.162 147 L HN 0.728 nan 8.230 nan 0.000 0.435 148 T N 0.320 114.989 114.554 0.190 0.000 3.390 148 T HA 0.382 4.732 4.350 0.000 0.000 0.351 148 T C -2.217 172.542 174.700 0.097 0.000 1.759 148 T CA -1.740 60.418 62.100 0.096 0.000 1.561 148 T CB 0.519 69.422 68.868 0.058 0.000 1.011 148 T HN 0.273 nan 8.240 nan 0.000 0.689 149 P HA 0.255 nan 4.420 nan 0.000 0.272 149 P C -1.786 175.501 177.300 -0.022 0.000 1.240 149 P CA -1.325 61.792 63.100 0.029 0.000 0.791 149 P CB 0.860 32.473 31.700 -0.146 0.000 0.978 150 P HA -0.081 nan 4.420 nan 0.000 0.217 150 P C 0.964 178.234 177.300 -0.051 0.000 1.151 150 P CA 1.476 64.566 63.100 -0.017 0.000 0.828 150 P CB -0.385 31.328 31.700 0.022 0.000 0.788 151 G N 0.200 108.896 108.800 -0.174 0.000 2.645 151 G HA2 -0.278 3.682 3.960 0.000 0.000 0.239 151 G HA3 -0.278 3.682 3.960 0.000 0.000 0.239 151 G C -0.519 174.187 174.900 -0.323 0.000 1.331 151 G CA -0.129 44.808 45.100 -0.271 0.000 0.890 151 G HN 0.304 nan 8.290 nan 0.000 0.572 152 Y N 1.447 121.661 120.300 -0.143 0.000 2.897 152 Y HA 0.409 4.959 4.550 0.000 0.000 0.372 152 Y C 2.025 177.807 175.900 -0.197 0.000 1.034 152 Y CA 0.274 58.220 58.100 -0.257 0.000 1.627 152 Y CB 0.382 38.763 38.460 -0.131 0.000 1.474 152 Y HN 0.706 nan 8.280 nan 0.000 0.517 153 T N -3.303 111.241 114.554 -0.017 0.000 3.251 153 T HA 0.178 4.528 4.350 0.000 0.000 0.259 153 T C -0.370 174.270 174.700 -0.100 0.000 0.998 153 T CA -0.227 61.894 62.100 0.036 0.000 0.905 153 T CB -0.056 68.902 68.868 0.149 0.000 1.067 153 T HN 0.196 nan 8.240 nan 0.000 0.569 154 D N 0.509 120.736 120.400 -0.287 0.000 2.746 154 D HA 0.036 4.676 4.640 0.000 0.000 0.211 154 D C 0.762 176.884 176.300 -0.297 0.000 1.242 154 D CA -0.384 53.394 54.000 -0.371 0.000 0.790 154 D CB 1.622 41.911 40.800 -0.851 0.000 1.744 154 D HN 0.106 nan 8.370 nan 0.000 0.520 155 E N 2.736 122.875 120.200 -0.102 0.000 2.147 155 E HA -0.181 4.169 4.350 0.000 0.000 0.199 155 E C 1.498 178.089 176.600 -0.015 0.000 1.005 155 E CA 1.559 58.002 56.400 0.071 0.000 0.810 155 E CB -0.160 29.609 29.700 0.116 0.000 0.736 155 E HN 0.257 nan 8.360 nan 0.000 0.460 156 V N 1.269 121.124 119.914 -0.099 0.000 2.439 156 V HA -0.266 3.854 4.120 0.000 0.000 0.253 156 V C 2.424 178.452 176.094 -0.109 0.000 1.074 156 V CA 1.710 63.956 62.300 -0.089 0.000 1.076 156 V CB -0.464 31.294 31.823 -0.109 0.000 0.664 156 V HN 0.304 nan 8.190 nan 0.000 0.461 157 I N -0.582 119.847 120.570 -0.236 0.000 2.226 157 I HA -0.192 3.978 4.170 0.000 0.000 0.245 157 I C 2.330 178.347 176.117 -0.167 0.000 1.100 157 I CA 1.822 62.974 61.300 -0.247 0.000 1.374 157 I CB -1.574 36.199 38.000 -0.378 0.000 1.057 157 I HN 0.310 nan 8.210 nan 0.000 0.413 158 F N 1.528 121.493 119.950 0.024 0.000 2.146 158 F HA -0.111 4.416 4.527 0.000 0.000 0.298 158 F C 2.386 178.187 175.800 0.001 0.000 1.096 158 F CA 1.094 59.098 58.000 0.006 0.000 1.275 158 F CB -0.900 38.075 39.000 -0.042 0.000 1.008 158 F HN 0.067 nan 8.300 nan 0.000 0.480 159 K N -0.152 120.342 120.400 0.157 0.000 2.365 159 K HA -0.038 4.282 4.320 0.000 0.000 0.199 159 K C 1.558 178.194 176.600 0.060 0.000 1.045 159 K CA 1.273 57.613 56.287 0.089 0.000 0.962 159 K CB -0.274 32.261 32.500 0.057 0.000 0.759 159 K HN 0.269 nan 8.250 nan 0.000 0.469 160 S N -1.359 114.371 115.700 0.051 0.000 2.568 160 S HA 0.306 4.776 4.470 0.000 0.000 0.232 160 S C 1.079 175.709 174.600 0.049 0.000 0.975 160 S CA 0.070 58.292 58.200 0.036 0.000 0.949 160 S CB 0.908 64.117 63.200 0.016 0.000 0.829 160 S HN 0.377 nan 8.310 nan 0.000 0.479 161 G N 0.638 109.483 108.800 0.076 0.000 2.699 161 G HA2 0.179 4.139 3.960 0.000 0.000 0.198 161 G HA3 0.179 4.139 3.960 0.000 0.000 0.198 161 G C 0.876 175.856 174.900 0.132 0.000 1.033 161 G CA 0.081 45.234 45.100 0.088 0.000 0.728 161 G HN 1.755 nan 8.290 nan 0.000 0.484 162 G N 0.089 108.975 108.800 0.143 0.000 2.204 162 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 162 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 162 G C -0.222 174.798 174.900 0.199 0.000 1.062 162 G CA 0.783 46.034 45.100 0.253 0.000 0.798 162 G HN 1.403 nan 8.290 nan 0.000 0.496 163 N N 0.777 119.508 118.700 0.052 0.000 2.415 163 N HA 0.385 5.125 4.740 0.000 0.000 0.246 163 N C -0.474 174.897 175.510 -0.233 0.000 1.078 163 N CA -1.905 51.122 53.050 -0.038 0.000 0.942 163 N CB 1.543 40.060 38.487 0.050 0.000 1.140 163 N HN 0.170 nan 8.380 nan 0.000 0.501 164 P HA -0.020 nan 4.420 nan 0.000 0.235 164 P C 0.633 177.640 177.300 -0.489 0.000 1.177 164 P CA 0.813 63.451 63.100 -0.770 0.000 0.785 164 P CB 0.135 31.062 31.700 -1.289 0.000 0.885 165 Y N 0.632 120.831 120.300 -0.168 0.000 2.263 165 Y HA 0.232 4.782 4.550 -0.000 0.000 0.292 165 Y C 1.737 177.647 175.900 0.016 0.000 1.130 165 Y CA 0.784 58.809 58.100 -0.125 0.000 1.179 165 Y CB -0.275 38.154 38.460 -0.052 0.000 0.998 165 Y HN 0.041 nan 8.280 nan 0.000 0.532 166 G N -1.284 107.618 108.800 0.169 0.000 2.316 166 G HA2 0.458 4.418 3.960 0.000 0.000 0.296 166 G HA3 0.458 4.418 3.960 0.000 0.000 0.296 166 G C -1.701 173.258 174.900 0.098 0.000 1.399 166 G CA -0.714 44.481 45.100 0.157 0.000 0.833 166 G HN 0.206 nan 8.290 nan 0.000 0.565 167 A N 0.050 122.911 122.820 0.069 0.000 2.520 167 A HA 0.613 4.933 4.320 0.000 0.000 0.245 167 A C 0.853 178.472 177.584 0.059 0.000 1.072 167 A CA 0.948 53.013 52.037 0.047 0.000 0.761 167 A CB -0.142 18.874 19.000 0.027 0.000 1.004 167 A HN 2.262 nan 8.150 nan 0.000 0.499 168 S N 1.906 117.638 115.700 0.054 0.000 2.677 168 S HA 0.600 5.070 4.470 0.000 0.000 0.283 168 S C -0.812 173.812 174.600 0.039 0.000 1.159 168 S CA -0.648 57.585 58.200 0.055 0.000 1.001 168 S CB 1.107 64.353 63.200 0.078 0.000 1.032 168 S HN 0.760 nan 8.310 nan 0.000 0.487 169 V N 2.681 122.611 119.914 0.026 0.000 2.713 169 V HA 0.549 4.669 4.120 0.000 0.000 0.307 169 V C 0.363 176.467 176.094 0.016 0.000 1.052 169 V CA -0.655 61.655 62.300 0.016 0.000 0.967 169 V CB 1.984 33.808 31.823 0.002 0.000 1.019 169 V HN 0.986 nan 8.190 nan 0.000 0.459 170 T N 3.586 118.148 114.554 0.014 0.000 2.747 170 T HA 0.433 4.783 4.350 0.000 0.000 0.301 170 T C 0.306 175.006 174.700 0.000 0.000 0.952 170 T CA -0.087 62.020 62.100 0.011 0.000 0.983 170 T CB 0.794 69.671 68.868 0.015 0.000 0.930 170 T HN 0.890 nan 8.240 nan 0.000 0.494 171 A N 4.250 127.066 122.820 -0.007 0.000 2.544 171 A HA 0.259 4.579 4.320 0.000 0.000 0.301 171 A C 1.389 178.964 177.584 -0.014 0.000 1.368 171 A CA -0.765 51.262 52.037 -0.017 0.000 1.045 171 A CB -0.207 18.774 19.000 -0.030 0.000 1.129 171 A HN 0.850 nan 8.150 nan 0.000 0.540 172 N N 2.792 121.486 118.700 -0.010 0.000 2.278 172 N HA 0.259 4.999 4.740 0.000 0.000 0.181 172 N C 1.102 176.607 175.510 -0.008 0.000 1.023 172 N CA 1.572 54.619 53.050 -0.006 0.000 0.862 172 N CB -0.084 38.402 38.487 -0.002 0.000 1.003 172 N HN 0.823 nan 8.380 nan 0.000 0.431 173 G N -1.028 107.766 108.800 -0.011 0.000 3.768 173 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 173 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 173 G C -0.255 174.639 174.900 -0.009 0.000 1.058 173 G CA -0.346 44.749 45.100 -0.009 0.000 0.890 173 G HN 0.333 nan 8.290 nan 0.000 0.393 174 Q N 1.660 121.455 119.800 -0.008 0.000 2.382 174 Q HA 0.500 4.840 4.340 0.000 0.000 0.229 174 Q C -1.899 174.091 176.000 -0.016 0.000 1.006 174 Q CA -1.280 54.517 55.803 -0.010 0.000 0.916 174 Q CB 1.050 29.784 28.738 -0.007 0.000 1.235 174 Q HN 0.317 nan 8.270 nan 0.000 0.512 175 P HA 0.067 nan 4.420 nan 0.000 0.274 175 P C -0.910 176.372 177.300 -0.030 0.000 1.256 175 P CA -0.552 62.530 63.100 -0.031 0.000 0.795 175 P CB 0.497 32.176 31.700 -0.035 0.000 1.038 176 L N 0.179 121.378 121.223 -0.039 0.000 2.543 176 L HA -0.045 4.295 4.340 0.000 0.000 0.285 176 L C 0.983 177.838 176.870 -0.025 0.000 1.236 176 L CA 0.745 55.565 54.840 -0.034 0.000 0.871 176 L CB -1.116 40.916 42.059 -0.046 0.000 1.121 176 L HN 0.267 nan 8.230 nan 0.000 0.501 177 L N 2.114 123.328 121.223 -0.017 0.000 2.453 177 L HA 0.088 4.428 4.340 0.000 0.000 0.261 177 L C 1.537 178.400 176.870 -0.012 0.000 1.179 177 L CA -0.304 54.529 54.840 -0.011 0.000 0.813 177 L CB 0.417 42.474 42.059 -0.004 0.000 1.110 177 L HN 0.638 nan 8.230 nan 0.000 0.466 178 E N 1.128 121.323 120.200 -0.009 0.000 2.051 178 E HA -0.191 4.159 4.350 0.000 0.000 0.192 178 E C 1.621 178.218 176.600 -0.006 0.000 0.991 178 E CA 1.456 57.850 56.400 -0.009 0.000 0.799 178 E CB -0.005 29.691 29.700 -0.007 0.000 0.748 178 E HN 0.522 nan 8.360 nan 0.000 0.449 179 N N 1.165 119.864 118.700 -0.001 0.000 2.094 179 N HA -0.167 4.573 4.740 0.000 0.000 0.191 179 N C 1.297 176.808 175.510 0.001 0.000 1.023 179 N CA 1.577 54.629 53.050 0.003 0.000 0.857 179 N CB -0.373 38.121 38.487 0.011 0.000 1.013 179 N HN 0.295 nan 8.380 nan 0.000 0.426 180 D N 0.633 121.032 120.400 -0.001 0.000 2.103 180 D HA -0.038 4.602 4.640 0.000 0.000 0.199 180 D C 2.098 178.394 176.300 -0.008 0.000 0.978 180 D CA 0.634 54.633 54.000 -0.002 0.000 0.829 180 D CB -0.152 40.645 40.800 -0.004 0.000 0.981 180 D HN 0.257 nan 8.370 nan 0.000 0.464 181 R N 0.894 121.385 120.500 -0.015 0.000 2.096 181 R HA -0.133 4.207 4.340 0.000 0.000 0.240 181 R C 2.333 178.626 176.300 -0.010 0.000 1.139 181 R CA 1.530 57.617 56.100 -0.022 0.000 0.952 181 R CB -0.345 29.939 30.300 -0.027 0.000 0.854 181 R HN 0.103 nan 8.270 nan 0.000 0.436 182 A N 0.913 123.731 122.820 -0.004 0.000 1.877 182 A HA -0.201 4.119 4.320 0.000 0.000 0.216 182 A C 2.242 179.839 177.584 0.022 0.000 1.186 182 A CA 2.016 54.057 52.037 0.006 0.000 0.620 182 A CB -0.656 18.343 19.000 -0.001 0.000 0.822 182 A HN 0.476 nan 8.150 nan 0.000 0.443 183 S N -0.210 115.498 115.700 0.013 0.000 2.406 183 S HA -0.051 4.419 4.470 0.000 0.000 0.228 183 S C 1.831 176.459 174.600 0.048 0.000 1.020 183 S CA 1.229 59.446 58.200 0.028 0.000 0.965 183 S CB -0.688 62.513 63.200 0.001 0.000 0.798 183 S HN 0.452 nan 8.310 nan 0.000 0.488 184 I N 1.588 122.171 120.570 0.021 0.000 2.315 184 I HA -0.126 4.044 4.170 0.000 0.000 0.248 184 I C 3.035 179.157 176.117 0.009 0.000 1.117 184 I CA 1.103 62.407 61.300 0.008 0.000 1.404 184 I CB -0.230 37.761 38.000 -0.015 0.000 1.071 184 I HN 0.256 nan 8.210 nan 0.000 0.419 185 R N -0.532 119.979 120.500 0.018 0.000 2.092 185 R HA -0.198 4.142 4.340 0.000 0.000 0.231 185 R C 2.328 178.648 176.300 0.034 0.000 1.119 185 R CA 1.429 57.539 56.100 0.016 0.000 0.970 185 R CB -0.589 29.721 30.300 0.017 0.000 0.864 185 R HN 0.404 nan 8.270 nan 0.000 0.440 186 H N 1.054 120.109 119.070 -0.025 0.000 2.353 186 H HA -0.126 4.430 4.556 0.000 0.000 0.300 186 H C 2.176 177.488 175.328 -0.026 0.000 1.090 186 H CA 2.002 58.034 56.048 -0.026 0.000 1.327 186 H CB 0.027 29.767 29.762 -0.035 0.000 1.383 186 H HN 0.152 nan 8.280 nan 0.000 0.508 187 Q N -0.229 119.540 119.800 -0.052 0.000 2.084 187 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 187 Q C 2.240 178.175 176.000 -0.108 0.000 0.978 187 Q CA 1.811 57.558 55.803 -0.094 0.000 0.844 187 Q CB 0.086 28.818 28.738 -0.009 0.000 0.898 187 Q HN 0.424 nan 8.270 nan 0.000 0.426 188 V N 0.559 120.429 119.914 -0.073 0.000 2.244 188 V HA -0.251 3.869 4.120 0.000 0.000 0.244 188 V C 2.448 178.498 176.094 -0.074 0.000 1.042 188 V CA 2.188 64.454 62.300 -0.058 0.000 1.006 188 V CB -0.677 31.126 31.823 -0.033 0.000 0.641 188 V HN 0.370 nan 8.190 nan 0.000 0.446 189 R N 0.149 120.598 120.500 -0.085 0.000 2.091 189 R HA -0.214 4.126 4.340 0.000 0.000 0.238 189 R C 2.491 178.718 176.300 -0.122 0.000 1.136 189 R CA 1.969 58.020 56.100 -0.082 0.000 0.959 189 R CB -0.353 29.912 30.300 -0.060 0.000 0.856 189 R HN 0.455 nan 8.270 nan 0.000 0.437 190 R N 0.310 120.673 120.500 -0.228 0.000 2.096 190 R HA -0.239 4.101 4.340 0.000 0.000 0.240 190 R C 2.332 178.558 176.300 -0.123 0.000 1.139 190 R CA 2.306 58.264 56.100 -0.236 0.000 0.952 190 R CB -0.294 29.769 30.300 -0.395 0.000 0.854 190 R HN 0.402 nan 8.270 nan 0.000 0.436 191 Q N -0.144 119.596 119.800 -0.099 0.000 2.123 191 Q HA -0.087 4.253 4.340 0.000 0.000 0.199 191 Q C 1.967 177.946 176.000 -0.035 0.000 0.966 191 Q CA 1.433 57.205 55.803 -0.051 0.000 0.845 191 Q CB 0.246 28.960 28.738 -0.040 0.000 0.907 191 Q HN 0.315 nan 8.270 nan 0.000 0.439 192 V N 1.281 121.172 119.914 -0.038 0.000 2.295 192 V HA -0.259 3.861 4.120 0.000 0.000 0.246 192 V C 1.961 178.039 176.094 -0.028 0.000 1.049 192 V CA 2.157 64.442 62.300 -0.027 0.000 1.024 192 V CB -0.589 31.222 31.823 -0.021 0.000 0.648 192 V HN 0.408 nan 8.190 nan 0.000 0.447 193 E N 0.059 120.238 120.200 -0.034 0.000 2.070 193 E HA -0.261 4.089 4.350 0.000 0.000 0.197 193 E C 2.196 178.782 176.600 -0.023 0.000 1.004 193 E CA 1.646 58.029 56.400 -0.029 0.000 0.805 193 E CB -0.279 29.400 29.700 -0.035 0.000 0.744 193 E HN 0.495 nan 8.360 nan 0.000 0.451 194 L N 0.412 121.620 121.223 -0.025 0.000 2.093 194 L HA -0.144 4.196 4.340 0.000 0.000 0.208 194 L C 2.462 179.326 176.870 -0.010 0.000 1.085 194 L CA 1.204 56.035 54.840 -0.015 0.000 0.755 194 L CB -0.351 41.701 42.059 -0.012 0.000 0.904 194 L HN 0.169 nan 8.230 nan 0.000 0.435 195 T N -0.526 114.020 114.554 -0.013 0.000 2.951 195 T HA -0.049 4.301 4.350 0.000 0.000 0.268 195 T C 1.956 176.642 174.700 -0.024 0.000 1.073 195 T CA 0.961 63.051 62.100 -0.015 0.000 1.134 195 T CB -0.102 68.754 68.868 -0.019 0.000 0.884 195 T HN 0.409 nan 8.240 nan 0.000 0.479 196 A N 2.197 125.003 122.820 -0.024 0.000 1.854 196 A HA -0.023 4.297 4.320 0.000 0.000 0.214 196 A C 2.272 179.845 177.584 -0.019 0.000 1.192 196 A CA 1.255 53.277 52.037 -0.024 0.000 0.611 196 A CB -0.414 18.574 19.000 -0.021 0.000 0.832 196 A HN 0.401 nan 8.150 nan 0.000 0.442 197 K N -0.794 119.597 120.400 -0.015 0.000 2.074 197 K HA -0.138 4.182 4.320 0.000 0.000 0.209 197 K C 1.804 178.398 176.600 -0.011 0.000 1.048 197 K CA 1.463 57.743 56.287 -0.011 0.000 0.926 197 K CB -0.347 32.148 32.500 -0.008 0.000 0.713 197 K HN 0.324 nan 8.250 nan 0.000 0.444 198 L N 0.839 122.056 121.223 -0.010 0.000 2.093 198 L HA -0.112 4.228 4.340 0.000 0.000 0.208 198 L C 1.908 178.769 176.870 -0.015 0.000 1.085 198 L CA 1.325 56.160 54.840 -0.009 0.000 0.755 198 L CB -0.151 41.905 42.059 -0.004 0.000 0.904 198 L HN 0.151 nan 8.230 nan 0.000 0.435 199 L N -1.100 120.110 121.223 -0.022 0.000 2.027 199 L HA -0.216 4.124 4.340 0.000 0.000 0.206 199 L C 2.486 179.342 176.870 -0.023 0.000 1.074 199 L CA 1.437 56.260 54.840 -0.028 0.000 0.745 199 L CB -0.421 41.615 42.059 -0.039 0.000 0.898 199 L HN 0.320 nan 8.230 nan 0.000 0.433 200 E N 0.075 120.264 120.200 -0.019 0.000 2.021 200 E HA -0.132 4.218 4.350 0.000 0.000 0.200 200 E C 1.316 177.909 176.600 -0.013 0.000 1.015 200 E CA 1.049 57.440 56.400 -0.015 0.000 0.824 200 E CB -0.298 29.395 29.700 -0.012 0.000 0.762 200 E HN 0.370 nan 8.360 nan 0.000 0.454 201 G N 0.000 108.793 108.800 -0.011 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925