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_G 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 LTAKLLEGGS 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 0.000 177.284 177.300 -0.027 0.000 1.155 4 P CA 0.000 63.100 63.100 0.000 0.000 0.800 4 P CB 0.000 31.715 31.700 0.024 0.000 0.726 5 V N 1.904 121.798 119.914 -0.033 0.000 3.032 5 V HA 0.050 4.170 4.120 -0.000 0.000 0.307 5 V C 0.555 176.589 176.094 -0.099 0.000 1.097 5 V CA 0.381 62.641 62.300 -0.068 0.000 1.191 5 V CB 0.295 32.095 31.823 -0.040 0.000 0.964 5 V HN 0.422 nan 8.190 nan 0.000 0.494 6 K N 3.899 124.161 120.400 -0.230 0.000 2.478 6 K HA 0.405 4.725 4.320 -0.000 0.000 0.236 6 K C -1.014 175.408 176.600 -0.296 0.000 1.021 6 K CA -0.598 55.416 56.287 -0.455 0.000 1.010 6 K CB 1.166 32.958 32.500 -1.179 0.000 1.331 6 K HN 0.425 nan 8.250 nan 0.000 0.470 7 L N 2.986 124.219 121.223 0.017 0.000 2.315 7 L HA 0.355 4.695 4.340 -0.000 0.000 0.278 7 L C -0.404 176.631 176.870 0.274 0.000 1.088 7 L CA -0.176 54.732 54.840 0.114 0.000 0.899 7 L CB 0.429 42.545 42.059 0.095 0.000 1.277 7 L HN 0.569 nan 8.230 nan 0.000 0.431 8 A N 6.320 129.347 122.820 0.346 0.000 2.409 8 A HA 0.521 4.841 4.320 -0.000 0.000 0.267 8 A C -0.114 177.646 177.584 0.293 0.000 1.127 8 A CA -0.251 52.029 52.037 0.405 0.000 0.795 8 A CB -0.135 19.150 19.000 0.475 0.000 1.061 8 A HN 0.678 nan 8.150 nan 0.000 0.502 9 I N 3.872 124.589 120.570 0.245 0.000 2.328 9 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 9 I C -0.736 175.516 176.117 0.225 0.000 1.012 9 I CA -0.533 60.903 61.300 0.227 0.000 1.195 9 I CB 1.615 39.724 38.000 0.182 0.000 1.350 9 I HN 0.261 nan 8.210 nan 0.000 0.464 10 V N 7.820 127.845 119.914 0.185 0.000 2.294 10 V HA 0.306 4.426 4.120 -0.000 0.000 0.272 10 V C -0.274 175.793 176.094 -0.044 0.000 1.027 10 V CA -0.553 61.718 62.300 -0.049 0.000 0.823 10 V CB 0.444 32.105 31.823 -0.270 0.000 1.030 10 V HN 0.506 nan 8.190 nan 0.000 0.457 11 F N 4.225 124.108 119.950 -0.112 0.000 2.480 11 F HA 0.797 5.324 4.527 -0.000 0.000 0.329 11 F C -1.006 174.764 175.800 -0.050 0.000 1.091 11 F CA -1.372 56.593 58.000 -0.059 0.000 0.972 11 F CB 1.135 40.130 39.000 -0.008 0.000 1.150 11 F HN 0.422 nan 8.300 nan 0.000 0.467 12 Y N 2.436 122.647 120.300 -0.150 0.000 2.387 12 Y HA 0.634 5.184 4.550 -0.000 0.000 0.336 12 Y C -0.784 175.158 175.900 0.071 0.000 1.067 12 Y CA -0.714 57.276 58.100 -0.184 0.000 1.114 12 Y CB 1.667 40.048 38.460 -0.131 0.000 1.208 12 Y HN 0.895 nan 8.280 nan 0.000 0.458 13 S N 2.986 118.095 115.700 -0.984 0.000 2.614 13 S HA 0.380 4.850 4.470 -0.000 0.000 0.275 13 S C -0.050 173.968 174.600 -0.971 0.000 1.161 13 S CA -0.056 57.767 58.200 -0.629 0.000 0.969 13 S CB 0.779 63.981 63.200 0.003 0.000 1.059 13 S HN 0.896 nan 8.310 nan 0.000 0.482 14 S N 2.705 117.950 115.700 -0.758 0.000 2.324 14 S HA 0.015 4.485 4.470 -0.000 0.000 0.210 14 S C 1.400 175.704 174.600 -0.494 0.000 1.027 14 S CA 1.159 58.872 58.200 -0.811 0.000 0.945 14 S CB -0.968 61.525 63.200 -1.179 0.000 0.908 14 S HN 1.017 nan 8.310 nan 0.000 0.496 15 T N -2.073 112.277 114.554 -0.341 0.000 3.258 15 T HA 0.633 4.983 4.350 -0.000 0.000 0.263 15 T C 1.137 175.806 174.700 -0.052 0.000 0.983 15 T CA 0.473 62.494 62.100 -0.131 0.000 0.907 15 T CB -0.040 68.760 68.868 -0.113 0.000 1.096 15 T HN 1.111 nan 8.240 nan 0.000 0.556 16 G N 1.853 110.632 108.800 -0.034 0.000 2.397 16 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.211 16 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.211 16 G C 1.342 176.252 174.900 0.017 0.000 1.077 16 G CA 0.727 45.850 45.100 0.038 0.000 0.649 16 G HN 0.980 nan 8.290 nan 0.000 0.511 17 T N -0.040 114.499 114.554 -0.026 0.000 2.867 17 T HA 0.221 4.570 4.350 -0.000 0.000 0.268 17 T C 2.462 177.135 174.700 -0.045 0.000 1.057 17 T CA 1.992 64.068 62.100 -0.041 0.000 1.136 17 T CB -0.669 68.175 68.868 -0.041 0.000 0.874 17 T HN 1.378 nan 8.240 nan 0.000 0.466 18 G N 0.259 109.047 108.800 -0.021 0.000 2.421 18 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.216 18 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.216 18 G C 1.353 176.220 174.900 -0.056 0.000 1.171 18 G CA 0.768 45.873 45.100 0.009 0.000 0.775 18 G HN 0.508 nan 8.290 nan 0.000 0.543 19 Y N 2.416 122.588 120.300 -0.213 0.000 2.165 19 Y HA 0.163 4.713 4.550 -0.000 0.000 0.286 19 Y C 2.130 177.773 175.900 -0.429 0.000 1.155 19 Y CA 0.156 57.939 58.100 -0.529 0.000 1.164 19 Y CB -0.921 37.410 38.460 -0.215 0.000 0.978 19 Y HN 0.331 nan 8.280 nan 0.000 0.513 23 Q N 0.012 119.592 119.800 -0.367 0.000 2.016 23 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 23 Q C 1.827 177.724 176.000 -0.171 0.000 0.978 23 Q CA 1.761 57.397 55.803 -0.279 0.000 0.833 23 Q CB -0.124 28.353 28.738 -0.435 0.000 0.895 23 Q HN 0.650 nan 8.270 nan 0.000 0.427 24 E N 1.041 121.136 120.200 -0.174 0.000 2.130 24 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 24 E C 1.705 178.264 176.600 -0.069 0.000 0.998 24 E CA 1.580 57.914 56.400 -0.109 0.000 0.806 24 E CB -0.249 29.390 29.700 -0.102 0.000 0.738 24 E HN 0.346 nan 8.360 nan 0.000 0.459 25 A N 0.646 123.425 122.820 -0.068 0.000 1.898 25 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 25 A C 2.453 180.031 177.584 -0.010 0.000 1.181 25 A CA 1.966 53.984 52.037 -0.031 0.000 0.620 25 A CB -0.990 17.997 19.000 -0.021 0.000 0.819 25 A HN 0.405 nan 8.150 nan 0.000 0.442 26 A N -0.362 122.451 122.820 -0.013 0.000 1.972 26 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 26 A C 1.881 179.471 177.584 0.010 0.000 1.169 26 A CA 1.793 53.839 52.037 0.016 0.000 0.635 26 A CB -0.401 18.611 19.000 0.020 0.000 0.810 26 A HN 0.618 nan 8.150 nan 0.000 0.446 27 E N -0.398 119.795 120.200 -0.012 0.000 2.112 27 E HA 0.076 4.426 4.350 -0.000 0.000 0.190 27 E C 2.294 178.893 176.600 -0.002 0.000 0.979 27 E CA 0.770 57.164 56.400 -0.009 0.000 0.814 27 E CB -0.259 29.426 29.700 -0.025 0.000 0.762 27 E HN 0.588 nan 8.360 nan 0.000 0.460 28 A N 0.922 123.738 122.820 -0.006 0.000 1.892 28 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 28 A C 2.406 179.993 177.584 0.006 0.000 1.188 28 A CA 1.926 53.962 52.037 -0.001 0.000 0.631 28 A CB -1.305 17.692 19.000 -0.005 0.000 0.822 28 A HN 0.382 nan 8.150 nan 0.000 0.447 29 G N -1.214 107.594 108.800 0.014 0.000 2.422 29 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.218 29 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.218 29 G C 1.722 176.641 174.900 0.032 0.000 1.140 29 G CA 1.134 46.250 45.100 0.026 0.000 0.775 29 G HN 0.496 nan 8.290 nan 0.000 0.545 30 R N 0.660 121.178 120.500 0.030 0.000 2.062 30 R HA 0.175 4.515 4.340 -0.000 0.000 0.229 30 R C 2.904 179.218 176.300 0.022 0.000 1.128 30 R CA 1.502 57.621 56.100 0.031 0.000 0.960 30 R CB -0.647 29.670 30.300 0.027 0.000 0.855 30 R HN 0.227 nan 8.270 nan 0.000 0.432 31 A N 0.191 123.020 122.820 0.015 0.000 1.940 31 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 31 A C 2.283 179.875 177.584 0.012 0.000 1.176 31 A CA 1.878 53.922 52.037 0.012 0.000 0.631 31 A CB -0.935 18.070 19.000 0.008 0.000 0.814 31 A HN 0.470 nan 8.150 nan 0.000 0.446 32 A N -1.986 120.841 122.820 0.012 0.000 1.930 32 A HA 0.342 4.662 4.320 -0.000 0.000 0.217 32 A C 1.925 179.517 177.584 0.012 0.000 1.175 32 A CA 1.850 53.893 52.037 0.009 0.000 0.627 32 A CB -0.707 18.296 19.000 0.005 0.000 0.815 32 A HN 1.911 nan 8.150 nan 0.000 0.443 33 G N -2.972 105.840 108.800 0.019 0.000 2.151 33 G HA2 0.316 4.276 3.960 -0.000 0.000 0.140 33 G HA3 0.316 4.276 3.960 -0.000 0.000 0.140 33 G C 0.102 175.020 174.900 0.030 0.000 1.020 33 G CA 0.078 45.191 45.100 0.023 0.000 0.688 33 G HN 1.395 nan 8.290 nan 0.000 0.500 34 A N 0.133 122.976 122.820 0.037 0.000 2.306 34 A HA 0.750 5.070 4.320 -0.000 0.000 0.314 34 A C 0.385 178.023 177.584 0.089 0.000 1.164 34 A CA 0.059 52.125 52.037 0.049 0.000 0.822 34 A CB 0.743 19.768 19.000 0.042 0.000 1.130 34 A HN 0.615 nan 8.150 nan 0.000 0.496 35 E N 2.355 122.628 120.200 0.121 0.000 1.985 35 E HA 0.308 4.658 4.350 -0.000 0.000 0.268 35 E C -0.610 176.183 176.600 0.320 0.000 1.219 35 E CA -0.212 56.316 56.400 0.213 0.000 0.942 35 E CB -0.010 29.862 29.700 0.286 0.000 1.045 35 E HN 0.402 nan 8.360 nan 0.000 0.413 36 V N 4.996 125.046 119.914 0.226 0.000 2.834 36 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 36 V C 0.508 176.740 176.094 0.229 0.000 1.066 36 V CA -0.105 62.333 62.300 0.229 0.000 1.052 36 V CB 1.371 33.274 31.823 0.132 0.000 1.021 36 V HN 0.655 nan 8.190 nan 0.000 0.480 37 R N 2.773 123.415 120.500 0.237 0.000 2.507 37 R HA 0.394 4.734 4.340 -0.000 0.000 0.298 37 R C -1.445 174.937 176.300 0.137 0.000 1.087 37 R CA -0.822 55.341 56.100 0.105 0.000 0.917 37 R CB 1.629 31.919 30.300 -0.016 0.000 1.173 37 R HN 0.529 nan 8.270 nan 0.000 0.472 38 L N 5.419 126.713 121.223 0.119 0.000 2.342 38 L HA 0.352 4.692 4.340 -0.000 0.000 0.285 38 L C -1.269 175.702 176.870 0.167 0.000 1.095 38 L CA 0.178 55.124 54.840 0.178 0.000 0.843 38 L CB 0.367 42.534 42.059 0.181 0.000 1.201 38 L HN 0.489 nan 8.230 nan 0.000 0.445 39 L N 5.658 126.967 121.223 0.143 0.000 2.346 39 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 39 L C -0.207 176.531 176.870 -0.220 0.000 1.006 39 L CA -0.772 54.053 54.840 -0.026 0.000 0.817 39 L CB 1.622 43.630 42.059 -0.086 0.000 1.272 39 L HN 0.553 nan 8.230 nan 0.000 0.421 40 K N 1.595 121.748 120.400 -0.411 0.000 2.118 40 K HA 0.634 4.954 4.320 -0.000 0.000 0.267 40 K C -0.654 175.581 176.600 -0.609 0.000 0.991 40 K CA -0.832 54.951 56.287 -0.840 0.000 0.916 40 K CB 1.722 33.826 32.500 -0.660 0.000 1.041 40 K HN 0.210 nan 8.250 nan 0.000 0.455 41 V N 2.397 121.949 119.914 -0.603 0.000 2.924 41 V HA 0.085 4.205 4.120 -0.000 0.000 0.305 41 V C 0.776 176.757 176.094 -0.189 0.000 1.073 41 V CA -0.598 61.458 62.300 -0.406 0.000 1.098 41 V CB 0.912 32.600 31.823 -0.226 0.000 1.000 41 V HN 0.830 nan 8.190 nan 0.000 0.484 42 R N 2.401 122.821 120.500 -0.133 0.000 2.522 42 R HA 0.040 4.379 4.340 -0.000 0.000 0.284 42 R C -0.012 176.313 176.300 0.042 0.000 1.032 42 R CA -0.395 55.681 56.100 -0.040 0.000 1.049 42 R CB 0.344 30.634 30.300 -0.016 0.000 0.956 42 R HN 0.720 nan 8.270 nan 0.000 0.422 43 E N 3.059 123.309 120.200 0.084 0.000 1.944 43 E HA -0.013 4.337 4.350 -0.000 0.000 0.272 43 E C 0.391 177.043 176.600 0.086 0.000 1.195 43 E CA 0.224 56.727 56.400 0.170 0.000 0.926 43 E CB 0.781 30.586 29.700 0.175 0.000 1.051 43 E HN 0.666 nan 8.360 nan 0.000 0.404 44 T N 0.902 115.492 114.554 0.060 0.000 3.065 44 T HA 0.323 4.672 4.350 -0.000 0.000 0.252 44 T C 0.869 175.596 174.700 0.045 0.000 1.099 44 T CA 0.108 62.225 62.100 0.028 0.000 1.063 44 T CB 0.191 69.059 68.868 -0.000 0.000 0.948 44 T HN 0.362 nan 8.240 nan 0.000 0.506 45 A N 3.301 126.186 122.820 0.108 0.000 2.488 45 A HA 0.520 4.839 4.320 -0.000 0.000 0.249 45 A C -2.309 175.270 177.584 -0.008 0.000 1.083 45 A CA -1.261 50.848 52.037 0.119 0.000 0.768 45 A CB -0.313 18.901 19.000 0.356 0.000 1.017 45 A HN 0.303 nan 8.150 nan 0.000 0.496 46 P HA 0.094 nan 4.420 nan 0.000 0.267 46 P C 0.470 177.679 177.300 -0.152 0.000 1.205 46 P CA 0.009 63.067 63.100 -0.069 0.000 0.765 46 P CB 0.700 32.374 31.700 -0.043 0.000 0.828 47 Q N 3.593 123.302 119.800 -0.152 0.000 2.364 47 Q HA -0.195 4.145 4.340 -0.000 0.000 0.207 47 Q C 1.011 176.905 176.000 -0.176 0.000 0.970 47 Q CA 1.745 57.425 55.803 -0.205 0.000 0.888 47 Q CB -0.797 27.849 28.738 -0.154 0.000 0.951 47 Q HN 0.462 nan 8.270 nan 0.000 0.469 48 D N -0.645 119.682 120.400 -0.122 0.000 2.351 48 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 48 D C 0.810 177.048 176.300 -0.104 0.000 0.968 48 D CA 1.145 55.089 54.000 -0.093 0.000 0.899 48 D CB 0.137 40.903 40.800 -0.057 0.000 0.907 48 D HN 0.353 nan 8.370 nan 0.000 0.514 49 V N -0.381 119.438 119.914 -0.158 0.000 3.477 49 V HA 0.168 4.288 4.120 -0.000 0.000 0.297 49 V C 2.120 178.002 176.094 -0.353 0.000 1.433 49 V CA -0.258 61.952 62.300 -0.151 0.000 1.052 49 V CB 0.065 31.857 31.823 -0.051 0.000 0.895 49 V HN 0.058 nan 8.190 nan 0.000 0.438 50 I N 1.529 121.757 120.570 -0.569 0.000 2.429 50 I HA -0.050 4.119 4.170 -0.000 0.000 0.247 50 I C 2.518 178.412 176.117 -0.371 0.000 1.099 50 I CA 1.266 62.029 61.300 -0.896 0.000 1.422 50 I CB -0.327 37.070 38.000 -1.005 0.000 1.112 50 I HN 0.375 nan 8.210 nan 0.000 0.430 51 D N 1.852 122.106 120.400 -0.243 0.000 2.268 51 D HA -0.274 4.366 4.640 -0.000 0.000 0.189 51 D C 2.038 178.304 176.300 -0.056 0.000 1.010 51 D CA 2.056 55.984 54.000 -0.120 0.000 0.862 51 D CB -1.462 39.282 40.800 -0.092 0.000 0.943 51 D HN 0.362 nan 8.370 nan 0.000 0.451 52 G N -0.610 108.168 108.800 -0.037 0.000 2.470 52 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 52 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 52 G C 0.816 175.748 174.900 0.054 0.000 1.121 52 G CA 0.427 45.534 45.100 0.012 0.000 0.766 52 G HN 0.433 nan 8.290 nan 0.000 0.553 53 Q N 0.576 120.429 119.800 0.088 0.000 2.360 53 Q HA 0.363 4.703 4.340 -0.000 0.000 0.254 53 Q C 0.279 176.364 176.000 0.142 0.000 0.975 53 Q CA -0.240 55.667 55.803 0.174 0.000 0.912 53 Q CB 1.303 30.279 28.738 0.397 0.000 1.212 53 Q HN 0.132 nan 8.270 nan 0.000 0.452 54 D N 2.525 122.988 120.400 0.105 0.000 2.103 54 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 54 D C 1.247 177.612 176.300 0.108 0.000 0.978 54 D CA 1.536 55.584 54.000 0.080 0.000 0.829 54 D CB 0.211 41.043 40.800 0.053 0.000 0.981 54 D HN 0.706 nan 8.370 nan 0.000 0.464 55 A N 0.329 123.220 122.820 0.118 0.000 1.940 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 55 A C 1.953 179.643 177.584 0.178 0.000 1.176 55 A CA 1.058 53.162 52.037 0.112 0.000 0.631 55 A CB -0.942 18.103 19.000 0.075 0.000 0.814 55 A HN 0.389 nan 8.150 nan 0.000 0.446 56 W N 0.864 122.167 121.300 0.005 0.000 2.380 56 W HA -0.114 4.545 4.660 -0.000 0.000 0.317 56 W C 2.196 178.712 176.519 -0.004 0.000 1.196 56 W CA 1.752 59.098 57.345 0.002 0.000 1.307 56 W CB -0.758 28.712 29.460 0.016 0.000 1.157 56 W HN 0.372 nan 8.180 nan 0.000 0.483 57 K N 0.140 120.665 120.400 0.208 0.000 2.032 57 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 57 K C 2.154 178.793 176.600 0.065 0.000 1.048 57 K CA 2.083 58.398 56.287 0.047 0.000 0.927 57 K CB -0.497 31.999 32.500 -0.007 0.000 0.712 57 K HN 0.029 nan 8.250 nan 0.000 0.441 58 A N 1.004 123.872 122.820 0.081 0.000 2.019 58 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 58 A C 1.803 179.428 177.584 0.068 0.000 1.164 58 A CA 1.849 53.923 52.037 0.061 0.000 0.644 58 A CB -0.635 18.400 19.000 0.058 0.000 0.805 58 A HN 0.466 nan 8.150 nan 0.000 0.449 59 N N 0.231 118.990 118.700 0.098 0.000 2.250 59 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 59 N C 1.392 176.922 175.510 0.033 0.000 1.017 59 N CA 1.479 54.578 53.050 0.081 0.000 0.866 59 N CB -0.381 38.161 38.487 0.091 0.000 0.985 59 N HN 0.509 nan 8.380 nan 0.000 0.429 60 I N 0.157 120.764 120.570 0.062 0.000 2.394 60 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 60 I C 2.211 178.315 176.117 -0.021 0.000 1.136 60 I CA 1.011 62.318 61.300 0.013 0.000 1.425 60 I CB -0.404 37.614 38.000 0.029 0.000 1.079 60 I HN 0.208 nan 8.210 nan 0.000 0.425 61 E N 2.420 122.618 120.200 -0.003 0.000 2.058 61 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 61 E C 1.343 177.935 176.600 -0.012 0.000 0.997 61 E CA 1.240 57.635 56.400 -0.007 0.000 0.801 61 E CB -0.163 29.541 29.700 0.006 0.000 0.746 61 E HN 0.443 nan 8.360 nan 0.000 0.450 65 D N 1.513 121.895 120.400 -0.031 0.000 2.349 65 D HA 0.126 4.766 4.640 -0.000 0.000 0.215 65 D C -0.380 175.911 176.300 -0.015 0.000 1.016 65 D CA 0.296 54.286 54.000 -0.016 0.000 0.870 65 D CB 0.751 41.553 40.800 0.003 0.000 0.917 65 D HN 0.077 nan 8.370 nan 0.000 0.524 66 V N 3.883 123.780 119.914 -0.028 0.000 2.427 66 V HA 0.173 4.293 4.120 -0.000 0.000 0.268 66 V C -1.873 174.191 176.094 -0.049 0.000 1.046 66 V CA -1.279 61.014 62.300 -0.012 0.000 0.970 66 V CB 0.713 32.541 31.823 0.007 0.000 1.001 66 V HN 0.046 nan 8.190 nan 0.000 0.476 67 P HA 0.146 nan 4.420 nan 0.000 0.275 67 P C -0.125 177.114 177.300 -0.101 0.000 1.228 67 P CA -0.366 62.693 63.100 -0.068 0.000 0.786 67 P CB 0.850 32.511 31.700 -0.064 0.000 0.927 68 E N 1.174 121.310 120.200 -0.107 0.000 2.413 68 E HA 0.258 4.608 4.350 -0.000 0.000 0.263 68 E C -0.269 176.239 176.600 -0.154 0.000 1.015 68 E CA -0.373 55.943 56.400 -0.141 0.000 0.916 68 E CB 0.615 30.253 29.700 -0.102 0.000 0.947 68 E HN 0.492 nan 8.360 nan 0.000 0.440 69 A N 3.485 126.150 122.820 -0.257 0.000 2.363 69 A HA 0.456 4.776 4.320 -0.000 0.000 0.270 69 A C -0.249 177.244 177.584 -0.151 0.000 1.121 69 A CA -0.073 51.782 52.037 -0.302 0.000 0.800 69 A CB 0.611 19.210 19.000 -0.669 0.000 1.052 69 A HN 0.664 nan 8.150 nan 0.000 0.493 70 T N -0.044 114.563 114.554 0.089 0.000 2.853 70 T HA 0.548 4.898 4.350 -0.000 0.000 0.311 70 T C -2.611 172.267 174.700 0.297 0.000 1.307 70 T CA -1.241 61.025 62.100 0.276 0.000 1.019 70 T CB 1.344 70.282 68.868 0.116 0.000 1.264 70 T HN 0.162 nan 8.240 nan 0.000 0.497 71 P HA -0.044 nan 4.420 nan 0.000 0.218 71 P C 1.553 178.916 177.300 0.105 0.000 1.146 71 P CA 1.358 64.519 63.100 0.101 0.000 0.813 71 P CB -0.249 31.449 31.700 -0.004 0.000 0.778 72 A N -0.500 122.382 122.820 0.103 0.000 2.125 72 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 72 A C 1.922 179.611 177.584 0.175 0.000 1.156 72 A CA 1.600 53.701 52.037 0.107 0.000 0.671 72 A CB -0.980 18.061 19.000 0.069 0.000 0.794 72 A HN 0.124 nan 8.150 nan 0.000 0.459 73 D N 0.174 120.688 120.400 0.190 0.000 2.103 73 D HA -0.072 4.567 4.640 -0.000 0.000 0.199 73 D C 1.996 178.539 176.300 0.404 0.000 0.978 73 D CA 1.031 55.198 54.000 0.277 0.000 0.829 73 D CB -0.255 40.667 40.800 0.203 0.000 0.981 73 D HN 0.453 nan 8.370 nan 0.000 0.464 74 L N 0.955 122.359 121.223 0.302 0.000 2.046 74 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 74 L C 2.590 179.553 176.870 0.155 0.000 1.077 74 L CA 1.167 56.153 54.840 0.243 0.000 0.747 74 L CB -0.451 41.698 42.059 0.150 0.000 0.896 74 L HN 0.041 nan 8.230 nan 0.000 0.432 75 E N 0.063 120.339 120.200 0.127 0.000 2.058 75 E HA -0.319 4.030 4.350 -0.000 0.000 0.194 75 E C 2.103 178.786 176.600 0.139 0.000 0.997 75 E CA 1.957 58.413 56.400 0.093 0.000 0.801 75 E CB -0.406 29.344 29.700 0.083 0.000 0.746 75 E HN 0.463 nan 8.360 nan 0.000 0.450 76 W N 1.519 122.840 121.300 0.034 0.000 2.350 76 W HA 0.005 4.665 4.660 -0.000 0.000 0.289 76 W C 0.392 176.939 176.519 0.046 0.000 1.215 76 W CA 1.135 58.503 57.345 0.037 0.000 1.236 76 W CB -0.271 29.214 29.460 0.041 0.000 1.130 76 W HN 0.120 nan 8.180 nan 0.000 0.541 77 A N 0.910 123.677 122.820 -0.089 0.000 2.340 77 A HA 0.277 4.597 4.320 -0.000 0.000 0.268 77 A C 0.644 178.087 177.584 -0.236 0.000 1.100 77 A CA -0.058 51.774 52.037 -0.343 0.000 0.803 77 A CB 0.629 19.670 19.000 0.070 0.000 1.043 77 A HN 0.426 nan 8.150 nan 0.000 0.488 78 E N 0.302 120.336 120.200 -0.276 0.000 2.431 78 E HA 0.341 4.691 4.350 -0.000 0.000 0.200 78 E C 0.293 176.865 176.600 -0.047 0.000 0.995 78 E CA 0.684 57.000 56.400 -0.140 0.000 0.915 78 E CB 0.690 30.292 29.700 -0.163 0.000 0.930 78 E HN 0.737 nan 8.360 nan 0.000 0.496 79 A N 1.166 123.966 122.820 -0.034 0.000 2.393 79 A HA 0.600 4.920 4.320 -0.000 0.000 0.306 79 A C -1.072 176.577 177.584 0.108 0.000 1.050 79 A CA -0.676 51.387 52.037 0.043 0.000 0.724 79 A CB 1.087 20.099 19.000 0.021 0.000 1.248 79 A HN 0.006 nan 8.150 nan 0.000 0.424 80 I N 1.410 122.080 120.570 0.166 0.000 2.693 80 I HA 0.679 4.848 4.170 -0.000 0.000 0.303 80 I C -0.587 175.586 176.117 0.093 0.000 1.025 80 I CA -0.945 60.500 61.300 0.241 0.000 1.086 80 I CB 1.519 39.775 38.000 0.427 0.000 1.268 80 I HN 0.304 nan 8.210 nan 0.000 0.440 81 V N 4.705 124.718 119.914 0.166 0.000 2.668 81 V HA 0.466 4.585 4.120 -0.000 0.000 0.304 81 V C -0.887 175.403 176.094 0.328 0.000 1.071 81 V CA -0.499 61.828 62.300 0.045 0.000 0.894 81 V CB 2.343 34.196 31.823 0.049 0.000 1.008 81 V HN 0.389 nan 8.190 nan 0.000 0.425 82 F N 1.879 121.724 119.950 -0.176 0.000 2.483 82 F HA 0.793 5.320 4.527 -0.000 0.000 0.329 82 F C 0.609 176.411 175.800 0.002 0.000 1.064 82 F CA -1.223 56.782 58.000 0.010 0.000 0.986 82 F CB 2.150 41.202 39.000 0.087 0.000 1.218 82 F HN 0.401 nan 8.300 nan 0.000 0.484 83 S N 1.596 117.423 115.700 0.212 0.000 2.397 83 S HA 0.344 4.814 4.470 -0.000 0.000 0.190 83 S C -1.253 173.448 174.600 0.168 0.000 1.100 83 S CA -0.258 58.039 58.200 0.162 0.000 1.150 83 S CB 0.368 63.668 63.200 0.167 0.000 1.302 83 S HN 0.643 nan 8.310 nan 0.000 0.417 84 S N 4.445 120.237 115.700 0.152 0.000 2.501 84 S HA 0.824 5.294 4.470 -0.000 0.000 0.301 84 S C -2.729 171.942 174.600 0.118 0.000 1.096 84 S CA -1.611 56.683 58.200 0.157 0.000 1.063 84 S CB 1.150 64.435 63.200 0.141 0.000 1.042 84 S HN 0.571 nan 8.310 nan 0.000 0.494 85 P HA 0.184 nan 4.420 nan 0.000 0.274 85 P C -0.448 176.878 177.300 0.044 0.000 1.237 85 P CA -0.264 62.872 63.100 0.060 0.000 0.793 85 P CB 0.089 31.811 31.700 0.035 0.000 0.977 86 T N -0.354 114.209 114.554 0.016 0.000 2.814 86 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 86 T C 0.115 174.796 174.700 -0.032 0.000 0.956 86 T CA -0.546 61.559 62.100 0.008 0.000 1.123 86 T CB 0.043 68.913 68.868 0.003 0.000 0.902 86 T HN 0.243 nan 8.240 nan 0.000 0.528 87 R N 2.859 123.356 120.500 -0.006 0.000 2.272 87 R HA 0.481 4.821 4.340 -0.000 0.000 0.323 87 R C -0.629 175.726 176.300 0.092 0.000 1.002 87 R CA -0.818 55.263 56.100 -0.031 0.000 0.900 87 R CB -0.330 29.988 30.300 0.031 0.000 1.151 87 R HN 0.737 nan 8.270 nan 0.000 0.507 88 F N 2.577 122.532 119.950 0.008 0.000 3.080 88 F HA -0.265 4.262 4.527 -0.000 0.000 0.292 88 F C 1.260 177.066 175.800 0.009 0.000 0.891 88 F CA 1.487 59.492 58.000 0.009 0.000 1.086 88 F CB -1.485 37.520 39.000 0.007 0.000 1.095 88 F HN 0.883 nan 8.300 nan 0.000 0.633 89 G N -1.624 107.250 108.800 0.124 0.000 2.345 89 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 89 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 89 G C 0.758 175.700 174.900 0.071 0.000 1.058 89 G CA -0.019 45.135 45.100 0.089 0.000 0.632 89 G HN 1.367 nan 8.290 nan 0.000 0.508 90 G N 0.191 109.042 108.800 0.086 0.000 2.552 90 G HA2 0.816 4.775 3.960 -0.000 0.000 0.318 90 G HA3 0.816 4.775 3.960 -0.000 0.000 0.318 90 G C 0.344 175.283 174.900 0.066 0.000 1.240 90 G CA 0.440 45.581 45.100 0.067 0.000 1.002 90 G HN 1.492 nan 8.290 nan 0.000 0.493 91 A N -0.339 122.520 122.820 0.064 0.000 2.313 91 A HA 0.610 4.930 4.320 -0.000 0.000 0.261 91 A C 1.201 178.812 177.584 0.045 0.000 1.090 91 A CA 0.376 52.453 52.037 0.066 0.000 0.807 91 A CB -0.295 18.761 19.000 0.094 0.000 1.055 91 A HN 1.519 nan 8.150 nan 0.000 0.492 92 T N -0.555 114.011 114.554 0.021 0.000 2.856 92 T HA 0.164 4.514 4.350 -0.000 0.000 0.329 92 T C 1.382 176.042 174.700 -0.067 0.000 1.094 92 T CA 0.287 62.358 62.100 -0.048 0.000 1.112 92 T CB 0.343 69.113 68.868 -0.164 0.000 1.009 92 T HN 1.407 nan 8.240 nan 0.000 0.550 93 S N 1.013 116.662 115.700 -0.085 0.000 2.387 93 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 93 S C 0.981 175.512 174.600 -0.115 0.000 1.026 93 S CA 0.211 58.373 58.200 -0.063 0.000 0.972 93 S CB -0.583 62.600 63.200 -0.029 0.000 0.814 93 S HN 0.792 nan 8.310 nan 0.000 0.477 97 A N 1.374 124.221 122.820 0.045 0.000 1.873 97 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 97 A C 1.861 179.497 177.584 0.085 0.000 1.193 97 A CA 1.971 54.035 52.037 0.045 0.000 0.629 97 A CB -0.761 18.255 19.000 0.027 0.000 0.826 97 A HN 0.252 nan 8.150 nan 0.000 0.447 98 F N 0.443 120.381 119.950 -0.020 0.000 2.134 98 F HA -0.160 4.366 4.527 -0.000 0.000 0.299 98 F C 1.929 177.760 175.800 0.052 0.000 1.097 98 F CA 1.612 59.607 58.000 -0.008 0.000 1.264 98 F CB -0.394 38.574 39.000 -0.053 0.000 1.001 98 F HN 0.189 nan 8.300 nan 0.000 0.479 99 I N 0.571 121.085 120.570 -0.094 0.000 2.194 99 I HA -0.364 3.805 4.170 -0.000 0.000 0.246 99 I C 1.857 177.932 176.117 -0.069 0.000 1.093 99 I CA 1.915 63.197 61.300 -0.031 0.000 1.355 99 I CB -0.534 37.607 38.000 0.235 0.000 1.046 99 I HN 0.135 nan 8.210 nan 0.000 0.413 100 D N -0.183 120.191 120.400 -0.043 0.000 2.178 100 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 100 D C 1.917 178.172 176.300 -0.076 0.000 0.974 100 D CA 1.622 55.596 54.000 -0.045 0.000 0.841 100 D CB -0.302 40.481 40.800 -0.027 0.000 0.953 100 D HN 0.380 nan 8.370 nan 0.000 0.478 101 T N -1.539 112.952 114.554 -0.105 0.000 3.317 101 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 101 T C 1.203 175.818 174.700 -0.142 0.000 1.106 101 T CA 0.001 62.044 62.100 -0.095 0.000 0.986 101 T CB -0.528 68.308 68.868 -0.052 0.000 1.010 101 T HN 0.104 nan 8.240 nan 0.000 0.560 102 L N 0.127 121.245 121.223 -0.176 0.000 2.818 102 L HA 0.438 4.778 4.340 -0.000 0.000 0.243 102 L C 2.362 179.194 176.870 -0.063 0.000 1.185 102 L CA -0.269 54.463 54.840 -0.180 0.000 0.988 102 L CB -0.157 41.708 42.059 -0.323 0.000 1.292 102 L HN 0.409 nan 8.230 nan 0.000 0.519 103 G N 0.507 109.280 108.800 -0.045 0.000 2.422 103 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.218 103 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.218 103 G C 1.509 176.448 174.900 0.065 0.000 1.146 103 G CA 0.838 45.926 45.100 -0.020 0.000 0.769 103 G HN 0.462 nan 8.290 nan 0.000 0.547 104 G N 0.802 109.621 108.800 0.033 0.000 2.433 104 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 104 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 104 G C 1.695 176.636 174.900 0.069 0.000 1.186 104 G CA 0.533 45.663 45.100 0.049 0.000 0.779 104 G HN 0.399 nan 8.290 nan 0.000 0.543 105 L N -0.897 120.341 121.223 0.024 0.000 2.465 105 L HA 0.110 4.449 4.340 -0.000 0.000 0.224 105 L C 2.393 179.266 176.870 0.006 0.000 1.145 105 L CA 0.126 54.957 54.840 -0.015 0.000 0.834 105 L CB -0.101 41.905 42.059 -0.089 0.000 0.944 105 L HN 0.520 nan 8.230 nan 0.000 0.451 106 W N 0.080 121.309 121.300 -0.118 0.000 2.381 106 W HA -0.206 4.454 4.660 -0.000 0.000 0.301 106 W C 2.359 178.861 176.519 -0.029 0.000 1.205 106 W CA 1.521 58.825 57.345 -0.069 0.000 1.285 106 W CB 0.008 29.452 29.460 -0.026 0.000 1.133 106 W HN -0.054 nan 8.180 nan 0.000 0.521 107 S N -0.347 115.511 115.700 0.263 0.000 2.595 107 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 107 S C 1.216 175.781 174.600 -0.059 0.000 0.974 107 S CA 1.028 59.328 58.200 0.167 0.000 0.942 107 S CB -0.542 62.816 63.200 0.263 0.000 0.766 107 S HN 0.334 nan 8.310 nan 0.000 0.536 108 S N 0.084 115.718 115.700 -0.111 0.000 2.751 108 S HA 0.457 4.927 4.470 -0.000 0.000 0.247 108 S C 0.937 175.427 174.600 -0.184 0.000 1.103 108 S CA 0.009 58.133 58.200 -0.126 0.000 1.090 108 S CB 0.051 63.213 63.200 -0.065 0.000 0.928 108 S HN 0.438 nan 8.310 nan 0.000 0.502 109 G N 1.917 110.523 108.800 -0.323 0.000 2.483 109 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.309 109 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.309 109 G C 0.689 175.478 174.900 -0.186 0.000 0.908 109 G CA 1.071 45.974 45.100 -0.328 0.000 0.943 109 G HN 0.628 nan 8.290 nan 0.000 0.511 110 K N -0.912 119.397 120.400 -0.152 0.000 2.366 110 K HA 0.263 4.582 4.320 -0.000 0.000 0.198 110 K C 2.303 178.850 176.600 -0.088 0.000 1.044 110 K CA 0.496 56.725 56.287 -0.097 0.000 0.973 110 K CB -0.075 32.381 32.500 -0.073 0.000 0.767 110 K HN 0.500 nan 8.250 nan 0.000 0.475 111 L N 0.519 121.672 121.223 -0.116 0.000 2.492 111 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 111 L C 0.691 177.562 176.870 0.001 0.000 1.132 111 L CA -0.413 54.372 54.840 -0.093 0.000 0.850 111 L CB -0.288 41.630 42.059 -0.236 0.000 0.966 111 L HN 0.087 nan 8.230 nan 0.000 0.454 112 A N 0.757 123.566 122.820 -0.019 0.000 2.531 112 A HA 0.071 4.391 4.320 -0.000 0.000 0.236 112 A C 0.949 178.541 177.584 0.012 0.000 1.062 112 A CA 0.275 52.314 52.037 0.004 0.000 0.760 112 A CB 0.004 18.982 19.000 -0.038 0.000 0.995 112 A HN 0.625 nan 8.150 nan 0.000 0.501 113 N N -0.847 117.870 118.700 0.028 0.000 2.972 113 N HA -0.152 4.588 4.740 -0.000 0.000 0.225 113 N C -0.438 175.094 175.510 0.037 0.000 0.883 113 N CA 1.831 54.895 53.050 0.024 0.000 1.010 113 N CB -1.365 37.123 38.487 0.002 0.000 1.052 113 N HN 0.822 nan 8.380 nan 0.000 0.598 114 K N 1.723 122.156 120.400 0.055 0.000 2.383 114 K HA 0.188 4.507 4.320 -0.000 0.000 0.286 114 K C 0.731 177.408 176.600 0.128 0.000 1.051 114 K CA 0.198 56.529 56.287 0.074 0.000 0.974 114 K CB 0.854 33.404 32.500 0.084 0.000 0.968 114 K HN 0.051 nan 8.250 nan 0.000 0.475 115 T N 2.290 116.911 114.554 0.112 0.000 2.795 115 T HA 0.198 4.548 4.350 -0.000 0.000 0.314 115 T C -0.923 173.932 174.700 0.258 0.000 1.069 115 T CA 0.124 62.313 62.100 0.148 0.000 1.071 115 T CB 0.111 69.032 68.868 0.088 0.000 0.988 115 T HN 0.431 nan 8.240 nan 0.000 0.543 116 F N 1.896 121.888 119.950 0.070 0.000 2.639 116 F HA 0.505 5.032 4.527 -0.000 0.000 0.326 116 F C -0.656 175.207 175.800 0.104 0.000 1.150 116 F CA -0.565 57.470 58.000 0.058 0.000 1.057 116 F CB 1.318 40.327 39.000 0.016 0.000 1.300 116 F HN 0.598 nan 8.300 nan 0.000 0.486 117 S N 3.779 119.155 115.700 -0.539 0.000 2.709 117 S HA 1.006 5.476 4.470 -0.000 0.000 0.302 117 S C -1.086 173.008 174.600 -0.844 0.000 1.127 117 S CA 0.129 58.097 58.200 -0.386 0.000 0.905 117 S CB 1.733 64.877 63.200 -0.092 0.000 1.151 117 S HN 1.356 nan 8.310 nan 0.000 0.510 121 S N 0.694 116.411 115.700 0.029 0.000 2.618 121 S HA 1.013 5.483 4.470 -0.000 0.000 0.277 121 S C -0.917 173.685 174.600 0.003 0.000 1.138 121 S CA -0.184 58.022 58.200 0.011 0.000 0.844 121 S CB 1.733 64.932 63.200 -0.003 0.000 1.127 121 S HN 1.823 nan 8.310 nan 0.000 0.474 122 A N 0.296 123.111 122.820 -0.007 0.000 2.597 122 A HA 0.605 4.925 4.320 -0.000 0.000 0.292 122 A C 0.223 177.793 177.584 -0.023 0.000 1.057 122 A CA -0.659 51.368 52.037 -0.018 0.000 0.674 122 A CB 0.664 19.660 19.000 -0.006 0.000 1.278 122 A HN 0.759 nan 8.150 nan 0.000 0.416 123 Q N 0.339 120.118 119.800 -0.036 0.000 2.016 123 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 123 Q C 0.040 176.029 176.000 -0.017 0.000 0.978 123 Q CA 1.066 56.850 55.803 -0.031 0.000 0.833 123 Q CB -0.064 28.649 28.738 -0.042 0.000 0.895 123 Q HN 0.728 nan 8.270 nan 0.000 0.427 124 N N 0.654 119.345 118.700 -0.015 0.000 2.499 124 N HA -0.014 4.725 4.740 -0.000 0.000 0.281 124 N C 0.585 176.099 175.510 0.007 0.000 1.098 124 N CA -0.005 53.044 53.050 -0.003 0.000 0.979 124 N CB 2.053 40.540 38.487 -0.000 0.000 1.121 124 N HN -0.042 nan 8.380 nan 0.000 0.466 125 V N 2.065 121.986 119.914 0.012 0.000 2.469 125 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 125 V C 0.539 176.650 176.094 0.028 0.000 1.064 125 V CA 1.753 64.064 62.300 0.019 0.000 1.066 125 V CB -0.430 31.404 31.823 0.020 0.000 0.667 125 V HN 0.801 nan 8.190 nan 0.000 0.461 126 N N -0.408 118.310 118.700 0.029 0.000 2.703 126 N HA 0.279 5.018 4.740 -0.000 0.000 0.283 126 N C 0.094 175.624 175.510 0.034 0.000 1.851 126 N CA 0.248 53.322 53.050 0.039 0.000 0.826 126 N CB 0.435 38.950 38.487 0.047 0.000 1.239 126 N HN 0.200 nan 8.380 nan 0.000 0.495 127 G N -0.823 107.993 108.800 0.026 0.000 4.291 127 G HA2 0.499 4.459 3.960 -0.000 0.000 0.304 127 G HA3 0.499 4.459 3.960 -0.000 0.000 0.304 127 G C 0.792 175.706 174.900 0.023 0.000 1.264 127 G CA -0.250 44.862 45.100 0.020 0.000 1.039 127 G HN 0.803 nan 8.290 nan 0.000 0.578 128 G N -0.389 108.432 108.800 0.035 0.000 2.151 128 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.140 128 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.140 128 G C 0.807 175.734 174.900 0.046 0.000 1.020 128 G CA 0.173 45.296 45.100 0.039 0.000 0.688 128 G HN 0.445 nan 8.290 nan 0.000 0.500 129 Q N -0.344 119.489 119.800 0.055 0.000 2.291 129 Q HA 0.003 4.343 4.340 -0.000 0.000 0.205 129 Q C 2.193 178.260 176.000 0.111 0.000 0.970 129 Q CA 1.593 57.439 55.803 0.072 0.000 0.876 129 Q CB 0.072 28.850 28.738 0.066 0.000 0.935 129 Q HN 0.790 nan 8.270 nan 0.000 0.455 130 E N -0.477 119.791 120.200 0.115 0.000 2.065 130 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 130 E C 2.133 178.711 176.600 -0.037 0.000 0.960 130 E CA 1.383 57.860 56.400 0.129 0.000 0.824 130 E CB 0.051 29.863 29.700 0.187 0.000 0.793 130 E HN 0.357 nan 8.360 nan 0.000 0.459 131 T N -0.287 114.253 114.554 -0.022 0.000 2.759 131 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 131 T C 2.087 176.783 174.700 -0.006 0.000 1.042 131 T CA 1.769 63.848 62.100 -0.036 0.000 1.140 131 T CB -0.742 68.126 68.868 -0.001 0.000 0.864 131 T HN -0.028 nan 8.240 nan 0.000 0.455 132 T N 2.147 116.717 114.554 0.027 0.000 2.737 132 T HA 0.149 4.499 4.350 -0.000 0.000 0.265 132 T C 1.934 176.668 174.700 0.057 0.000 1.038 132 T CA 1.052 63.179 62.100 0.046 0.000 1.144 132 T CB -0.514 68.386 68.868 0.054 0.000 0.866 132 T HN 0.275 nan 8.240 nan 0.000 0.434 133 L N 0.955 122.222 121.223 0.073 0.000 2.042 133 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 133 L C 2.936 179.909 176.870 0.173 0.000 1.076 133 L CA 1.567 56.482 54.840 0.125 0.000 0.749 133 L CB -0.549 41.645 42.059 0.225 0.000 0.893 133 L HN 0.371 nan 8.230 nan 0.000 0.432 134 Q N -0.124 119.700 119.800 0.040 0.000 2.050 134 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 134 Q C 2.076 178.115 176.000 0.065 0.000 0.980 134 Q CA 2.549 58.357 55.803 0.009 0.000 0.840 134 Q CB -0.079 28.561 28.738 -0.164 0.000 0.898 134 Q HN 0.607 nan 8.270 nan 0.000 0.424 135 T N -1.335 113.238 114.554 0.032 0.000 2.951 135 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 135 T C 1.886 176.596 174.700 0.016 0.000 1.073 135 T CA 0.730 62.842 62.100 0.020 0.000 1.134 135 T CB -0.243 68.633 68.868 0.015 0.000 0.884 135 T HN 0.269 nan 8.240 nan 0.000 0.479 136 L N -0.942 120.304 121.223 0.037 0.000 2.093 136 L HA 0.099 4.438 4.340 -0.000 0.000 0.208 136 L C 1.275 178.104 176.870 -0.067 0.000 1.085 136 L CA 0.855 55.710 54.840 0.026 0.000 0.755 136 L CB -0.480 41.612 42.059 0.055 0.000 0.904 136 L HN 0.239 nan 8.230 nan 0.000 0.435 143 W N 1.888 123.255 121.300 0.112 0.000 2.905 143 W HA 0.370 5.030 4.660 -0.000 0.000 0.251 143 W C 1.533 178.019 176.519 -0.055 0.000 1.305 143 W CA 1.282 58.642 57.345 0.026 0.000 1.465 143 W CB -0.454 28.980 29.460 -0.044 0.000 1.122 143 W HN 0.422 nan 8.180 nan 0.000 0.659 144 G N 0.344 109.219 108.800 0.125 0.000 2.182 144 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.248 144 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.248 144 G C 0.571 175.502 174.900 0.053 0.000 1.042 144 G CA -0.069 45.057 45.100 0.044 0.000 0.775 144 G HN 0.456 nan 8.290 nan 0.000 0.501 145 A N -1.134 121.718 122.820 0.054 0.000 2.310 145 A HA 0.709 5.029 4.320 -0.000 0.000 0.260 145 A C 0.650 178.265 177.584 0.051 0.000 1.112 145 A CA 0.441 52.518 52.037 0.067 0.000 0.804 145 A CB 0.860 19.870 19.000 0.016 0.000 1.081 145 A HN 1.240 nan 8.150 nan 0.000 0.499 146 V N 1.705 121.674 119.914 0.091 0.000 2.293 146 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 146 V C -0.170 176.006 176.094 0.137 0.000 1.021 146 V CA -0.172 62.177 62.300 0.081 0.000 0.815 146 V CB 0.364 32.224 31.823 0.062 0.000 1.025 146 V HN 0.616 nan 8.190 nan 0.000 0.448 147 L N 4.801 126.105 121.223 0.135 0.000 2.410 147 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 147 L C 0.671 177.615 176.870 0.123 0.000 1.152 147 L CA 0.166 55.138 54.840 0.220 0.000 0.855 147 L CB 0.780 42.932 42.059 0.155 0.000 1.129 147 L HN 0.748 nan 8.230 nan 0.000 0.463 148 T N 0.340 114.990 114.554 0.159 0.000 3.317 148 T HA 0.394 4.744 4.350 -0.000 0.000 0.361 148 T C -2.366 172.369 174.700 0.059 0.000 1.499 148 T CA -1.615 60.526 62.100 0.067 0.000 1.529 148 T CB 0.813 69.711 68.868 0.050 0.000 0.997 148 T HN 0.298 nan 8.240 nan 0.000 0.624 149 P HA 0.334 nan 4.420 nan 0.000 0.281 149 P C -1.854 175.418 177.300 -0.047 0.000 1.249 149 P CA -1.623 61.466 63.100 -0.020 0.000 0.810 149 P CB 1.384 32.983 31.700 -0.167 0.000 1.008 150 P HA -0.123 nan 4.420 nan 0.000 0.218 150 P C 1.078 178.335 177.300 -0.071 0.000 1.149 150 P CA 1.605 64.689 63.100 -0.028 0.000 0.817 150 P CB -0.341 31.369 31.700 0.016 0.000 0.785 151 G N 0.639 109.313 108.800 -0.210 0.000 2.556 151 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.283 151 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.283 151 G C -0.102 174.479 174.900 -0.532 0.000 1.177 151 G CA 0.349 45.242 45.100 -0.345 0.000 0.978 151 G HN 0.336 nan 8.290 nan 0.000 0.554 152 Y N 1.827 122.035 120.300 -0.154 0.000 2.734 152 Y HA 0.372 4.922 4.550 -0.000 0.000 0.278 152 Y C 2.412 178.269 175.900 -0.070 0.000 1.108 152 Y CA 0.679 58.629 58.100 -0.251 0.000 1.211 152 Y CB 0.451 38.757 38.460 -0.257 0.000 1.182 152 Y HN 0.655 nan 8.280 nan 0.000 0.547 153 T N -3.570 111.033 114.554 0.083 0.000 3.113 153 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 153 T C 0.285 174.980 174.700 -0.007 0.000 1.143 153 T CA 0.654 62.838 62.100 0.141 0.000 1.090 153 T CB 0.153 69.176 68.868 0.258 0.000 0.922 153 T HN 0.112 nan 8.240 nan 0.000 0.521 154 D N -0.057 120.197 120.400 -0.243 0.000 2.523 154 D HA 0.251 4.891 4.640 -0.000 0.000 0.236 154 D C 0.602 176.900 176.300 -0.004 0.000 1.094 154 D CA -0.839 52.964 54.000 -0.329 0.000 0.942 154 D CB 2.116 42.378 40.800 -0.896 0.000 1.447 154 D HN 0.058 nan 8.370 nan 0.000 0.479 155 E N 0.761 120.996 120.200 0.059 0.000 2.204 155 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 155 E C 1.476 178.208 176.600 0.220 0.000 0.989 155 E CA 0.513 57.038 56.400 0.208 0.000 0.824 155 E CB 0.377 30.117 29.700 0.066 0.000 0.756 155 E HN 0.181 nan 8.360 nan 0.000 0.477 156 V N 0.580 120.525 119.914 0.051 0.000 3.041 156 V HA -0.159 3.961 4.120 -0.000 0.000 0.260 156 V C 1.851 177.957 176.094 0.020 0.000 1.105 156 V CA 0.675 62.995 62.300 0.033 0.000 1.125 156 V CB -0.185 31.632 31.823 -0.009 0.000 0.730 156 V HN 0.249 nan 8.190 nan 0.000 0.479 157 I N -0.336 120.207 120.570 -0.045 0.000 2.264 157 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 157 I C 1.972 178.015 176.117 -0.123 0.000 1.111 157 I CA 1.967 63.180 61.300 -0.145 0.000 1.382 157 I CB -0.539 37.280 38.000 -0.302 0.000 1.060 157 I HN 0.279 nan 8.210 nan 0.000 0.418 158 F N 0.596 120.587 119.950 0.068 0.000 2.098 158 F HA -0.142 4.385 4.527 -0.000 0.000 0.294 158 F C 2.375 178.193 175.800 0.030 0.000 1.107 158 F CA 1.315 59.356 58.000 0.068 0.000 1.234 158 F CB -0.783 38.235 39.000 0.031 0.000 1.002 158 F HN -0.118 nan 8.300 nan 0.000 0.472 159 K N 0.131 120.657 120.400 0.210 0.000 2.152 159 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 159 K C 1.859 178.500 176.600 0.068 0.000 1.048 159 K CA 1.632 57.983 56.287 0.108 0.000 0.933 159 K CB -0.423 32.121 32.500 0.073 0.000 0.721 159 K HN 0.291 nan 8.250 nan 0.000 0.447 160 S N -1.194 114.537 115.700 0.051 0.000 2.631 160 S HA 0.184 4.654 4.470 -0.000 0.000 0.217 160 S C 1.229 175.840 174.600 0.018 0.000 0.958 160 S CA 0.272 58.485 58.200 0.022 0.000 0.920 160 S CB 0.636 63.838 63.200 0.003 0.000 0.776 160 S HN 0.447 nan 8.310 nan 0.000 0.517 161 G N 0.308 109.130 108.800 0.037 0.000 2.380 161 G HA2 0.155 4.115 3.960 -0.000 0.000 0.197 161 G HA3 0.155 4.115 3.960 -0.000 0.000 0.197 161 G C 0.857 175.782 174.900 0.042 0.000 1.001 161 G CA -0.005 45.117 45.100 0.037 0.000 0.668 161 G HN 1.751 nan 8.290 nan 0.000 0.483 162 G N -0.154 108.650 108.800 0.005 0.000 2.204 162 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 162 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 162 G C -0.196 174.634 174.900 -0.116 0.000 1.062 162 G CA 0.688 45.785 45.100 -0.004 0.000 0.798 162 G HN 1.283 nan 8.290 nan 0.000 0.496 163 N N 0.705 119.282 118.700 -0.205 0.000 2.408 163 N HA 0.399 5.139 4.740 -0.000 0.000 0.257 163 N C -0.517 174.678 175.510 -0.525 0.000 1.064 163 N CA -1.786 51.091 53.050 -0.289 0.000 0.952 163 N CB 1.676 40.093 38.487 -0.116 0.000 1.093 163 N HN 0.157 nan 8.380 nan 0.000 0.490 164 P HA 0.004 nan 4.420 nan 0.000 0.234 164 P C 0.691 177.678 177.300 -0.520 0.000 1.175 164 P CA 0.855 63.427 63.100 -0.880 0.000 0.801 164 P CB 0.133 31.170 31.700 -1.105 0.000 0.891 165 Y N 0.566 120.774 120.300 -0.153 0.000 2.373 165 Y HA 0.248 4.798 4.550 -0.000 0.000 0.293 165 Y C 1.652 177.608 175.900 0.094 0.000 1.129 165 Y CA 0.583 58.651 58.100 -0.054 0.000 1.226 165 Y CB -0.299 38.181 38.460 0.033 0.000 1.000 165 Y HN 0.039 nan 8.280 nan 0.000 0.549 166 G N -1.090 107.795 108.800 0.141 0.000 2.328 166 G HA2 0.415 4.374 3.960 -0.000 0.000 0.299 166 G HA3 0.415 4.374 3.960 -0.000 0.000 0.299 166 G C -1.634 173.298 174.900 0.053 0.000 1.435 166 G CA -0.792 44.381 45.100 0.122 0.000 0.865 166 G HN 0.224 nan 8.290 nan 0.000 0.601 167 A N 0.207 123.046 122.820 0.031 0.000 2.548 167 A HA 0.592 4.912 4.320 -0.000 0.000 0.247 167 A C 0.983 178.583 177.584 0.026 0.000 1.067 167 A CA 1.120 53.165 52.037 0.013 0.000 0.757 167 A CB -0.349 18.654 19.000 0.005 0.000 0.996 167 A HN 2.263 nan 8.150 nan 0.000 0.504 168 S N 1.284 116.996 115.700 0.019 0.000 2.568 168 S HA 0.798 5.268 4.470 -0.000 0.000 0.293 168 S C -0.835 173.773 174.600 0.013 0.000 1.089 168 S CA -0.708 57.508 58.200 0.028 0.000 0.945 168 S CB 1.872 65.099 63.200 0.045 0.000 1.077 168 S HN 0.982 nan 8.310 nan 0.000 0.485 169 V N 1.510 121.430 119.914 0.011 0.000 2.733 169 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 169 V C -0.407 175.687 176.094 -0.000 0.000 1.084 169 V CA -0.595 61.705 62.300 0.000 0.000 0.905 169 V CB 2.345 34.163 31.823 -0.009 0.000 1.010 169 V HN 1.054 nan 8.190 nan 0.000 0.424 170 T N 5.011 119.565 114.554 -0.001 0.000 2.992 170 T HA 0.413 4.763 4.350 -0.000 0.000 0.299 170 T C 0.443 175.137 174.700 -0.010 0.000 1.027 170 T CA 0.099 62.197 62.100 -0.003 0.000 1.001 170 T CB 0.342 69.210 68.868 0.001 0.000 1.005 170 T HN 0.880 nan 8.240 nan 0.000 0.599 171 A N 4.081 126.892 122.820 -0.016 0.000 2.450 171 A HA 0.465 4.785 4.320 -0.000 0.000 0.255 171 A C 0.799 178.371 177.584 -0.020 0.000 1.096 171 A CA -0.635 51.389 52.037 -0.022 0.000 0.778 171 A CB -0.079 18.903 19.000 -0.030 0.000 1.031 171 A HN 0.867 nan 8.150 nan 0.000 0.494 172 N N 0.607 119.296 118.700 -0.018 0.000 2.393 172 N HA 0.347 5.087 4.740 -0.000 0.000 0.256 172 N C 0.493 175.996 175.510 -0.012 0.000 1.449 172 N CA 0.670 53.711 53.050 -0.014 0.000 0.887 172 N CB 0.085 38.566 38.487 -0.010 0.000 1.374 172 N HN 1.461 nan 8.380 nan 0.000 0.503 173 G N -0.260 108.531 108.800 -0.014 0.000 2.490 173 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.214 173 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.214 173 G C 0.072 174.965 174.900 -0.013 0.000 1.151 173 G CA 0.209 45.303 45.100 -0.010 0.000 0.684 173 G HN 0.418 nan 8.290 nan 0.000 0.518 174 Q N 1.741 121.533 119.800 -0.014 0.000 2.697 174 Q HA 0.480 4.820 4.340 -0.000 0.000 0.196 174 Q C -2.080 173.906 176.000 -0.024 0.000 1.121 174 Q CA -0.612 55.182 55.803 -0.016 0.000 1.151 174 Q CB -0.860 27.870 28.738 -0.014 0.000 1.250 174 Q HN 0.463 nan 8.270 nan 0.000 0.658 175 P HA 0.196 nan 4.420 nan 0.000 0.276 175 P C -0.639 176.639 177.300 -0.038 0.000 1.244 175 P CA -0.748 62.329 63.100 -0.038 0.000 0.801 175 P CB 0.351 32.028 31.700 -0.038 0.000 1.006 176 L N 1.335 122.529 121.223 -0.049 0.000 2.578 176 L HA -0.036 4.303 4.340 -0.000 0.000 0.279 176 L C 0.761 177.611 176.870 -0.033 0.000 1.227 176 L CA 0.642 55.456 54.840 -0.044 0.000 0.900 176 L CB -1.176 40.848 42.059 -0.058 0.000 1.144 176 L HN 0.303 nan 8.230 nan 0.000 0.496 177 L N 2.440 123.649 121.223 -0.023 0.000 2.482 177 L HA -0.027 4.312 4.340 -0.000 0.000 0.273 177 L C 1.652 178.512 176.870 -0.016 0.000 1.228 177 L CA -0.008 54.822 54.840 -0.016 0.000 0.827 177 L CB 0.325 42.379 42.059 -0.009 0.000 1.099 177 L HN 0.693 nan 8.230 nan 0.000 0.494 178 E N 1.236 121.429 120.200 -0.012 0.000 2.153 178 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 178 E C 1.491 178.089 176.600 -0.004 0.000 0.988 178 E CA 1.445 57.839 56.400 -0.010 0.000 0.811 178 E CB 0.040 29.736 29.700 -0.007 0.000 0.746 178 E HN 0.540 nan 8.360 nan 0.000 0.466 179 N N 0.642 119.342 118.700 0.000 0.000 2.120 179 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 179 N C 1.071 176.582 175.510 0.002 0.000 1.024 179 N CA 1.651 54.705 53.050 0.006 0.000 0.852 179 N CB -0.287 38.208 38.487 0.013 0.000 1.003 179 N HN 0.317 nan 8.380 nan 0.000 0.424 180 D N 0.293 120.690 120.400 -0.004 0.000 2.149 180 D HA 0.007 4.647 4.640 -0.000 0.000 0.201 180 D C 2.084 178.377 176.300 -0.013 0.000 0.972 180 D CA 0.713 54.708 54.000 -0.009 0.000 0.835 180 D CB 0.074 40.866 40.800 -0.014 0.000 0.966 180 D HN 0.193 nan 8.370 nan 0.000 0.476 181 R N 0.649 121.139 120.500 -0.018 0.000 2.075 181 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 181 R C 2.256 178.553 176.300 -0.006 0.000 1.126 181 R CA 1.074 57.160 56.100 -0.022 0.000 0.963 181 R CB -0.346 29.935 30.300 -0.031 0.000 0.858 181 R HN 0.129 nan 8.270 nan 0.000 0.435 182 A N 0.856 123.677 122.820 0.002 0.000 1.883 182 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 182 A C 2.277 179.882 177.584 0.035 0.000 1.186 182 A CA 2.013 54.060 52.037 0.017 0.000 0.624 182 A CB -0.800 18.207 19.000 0.013 0.000 0.822 182 A HN 0.314 nan 8.150 nan 0.000 0.444 183 S N -0.380 115.334 115.700 0.023 0.000 2.359 183 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 183 S C 1.887 176.516 174.600 0.048 0.000 1.039 183 S CA 1.781 60.000 58.200 0.032 0.000 1.042 183 S CB -0.581 62.621 63.200 0.003 0.000 0.915 183 S HN 0.471 nan 8.310 nan 0.000 0.439 184 I N 1.062 121.643 120.570 0.019 0.000 2.208 184 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 184 I C 2.803 178.929 176.117 0.014 0.000 1.097 184 I CA 1.330 62.634 61.300 0.007 0.000 1.363 184 I CB -0.361 37.630 38.000 -0.016 0.000 1.051 184 I HN 0.245 nan 8.210 nan 0.000 0.413 185 R N -0.361 120.153 120.500 0.023 0.000 2.083 185 R HA -0.252 4.088 4.340 -0.000 0.000 0.237 185 R C 2.417 178.741 176.300 0.039 0.000 1.137 185 R CA 2.033 58.148 56.100 0.025 0.000 0.951 185 R CB -0.774 29.544 30.300 0.029 0.000 0.851 185 R HN 0.423 nan 8.270 nan 0.000 0.434 186 H N 0.842 119.907 119.070 -0.009 0.000 2.352 186 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 186 H C 2.235 177.557 175.328 -0.010 0.000 1.097 186 H CA 2.214 58.258 56.048 -0.007 0.000 1.311 186 H CB -0.035 29.723 29.762 -0.007 0.000 1.377 186 H HN 0.228 nan 8.280 nan 0.000 0.504 187 Q N -0.175 119.594 119.800 -0.051 0.000 2.002 187 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 187 Q C 2.294 178.230 176.000 -0.108 0.000 0.988 187 Q CA 2.473 58.221 55.803 -0.091 0.000 0.843 187 Q CB -0.133 28.596 28.738 -0.014 0.000 0.908 187 Q HN 0.403 nan 8.270 nan 0.000 0.420 188 V N 1.260 121.137 119.914 -0.062 0.000 2.223 188 V HA -0.307 3.813 4.120 -0.000 0.000 0.244 188 V C 2.584 178.643 176.094 -0.059 0.000 1.045 188 V CA 2.276 64.549 62.300 -0.044 0.000 1.000 188 V CB -1.042 30.770 31.823 -0.018 0.000 0.635 188 V HN 0.482 nan 8.190 nan 0.000 0.445 189 R N 0.495 120.956 120.500 -0.065 0.000 2.162 189 R HA -0.320 4.020 4.340 -0.000 0.000 0.245 189 R C 2.510 178.751 176.300 -0.099 0.000 1.129 189 R CA 2.773 58.833 56.100 -0.066 0.000 0.940 189 R CB -0.546 29.721 30.300 -0.055 0.000 0.875 189 R HN 0.505 nan 8.270 nan 0.000 0.437 190 R N 0.460 120.844 120.500 -0.194 0.000 2.112 190 R HA -0.264 4.076 4.340 -0.000 0.000 0.242 190 R C 2.503 178.740 176.300 -0.104 0.000 1.137 190 R CA 2.424 58.403 56.100 -0.202 0.000 0.944 190 R CB -0.477 29.599 30.300 -0.373 0.000 0.857 190 R HN 0.545 nan 8.270 nan 0.000 0.435 191 Q N 0.025 119.773 119.800 -0.087 0.000 2.084 191 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 191 Q C 1.990 177.976 176.000 -0.023 0.000 0.978 191 Q CA 2.042 57.823 55.803 -0.037 0.000 0.844 191 Q CB 0.071 28.796 28.738 -0.022 0.000 0.898 191 Q HN 0.347 nan 8.270 nan 0.000 0.426 192 V N 1.116 121.013 119.914 -0.027 0.000 2.307 192 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 192 V C 2.015 178.098 176.094 -0.018 0.000 1.045 192 V CA 2.191 64.481 62.300 -0.017 0.000 1.024 192 V CB -0.629 31.187 31.823 -0.012 0.000 0.651 192 V HN 0.419 nan 8.190 nan 0.000 0.449 193 E N 0.025 120.210 120.200 -0.025 0.000 2.097 193 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 193 E C 2.197 178.788 176.600 -0.015 0.000 1.000 193 E CA 1.535 57.923 56.400 -0.020 0.000 0.804 193 E CB -0.252 29.433 29.700 -0.025 0.000 0.740 193 E HN 0.497 nan 8.360 nan 0.000 0.454 194 L N 0.341 121.553 121.223 -0.017 0.000 2.093 194 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 194 L C 2.471 179.338 176.870 -0.004 0.000 1.085 194 L CA 1.242 56.077 54.840 -0.008 0.000 0.755 194 L CB -0.343 41.712 42.059 -0.006 0.000 0.904 194 L HN 0.174 nan 8.230 nan 0.000 0.435 195 T N -0.467 114.084 114.554 -0.006 0.000 2.904 195 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 195 T C 1.992 176.684 174.700 -0.015 0.000 1.059 195 T CA 0.986 63.081 62.100 -0.008 0.000 1.137 195 T CB -0.182 68.679 68.868 -0.011 0.000 0.879 195 T HN 0.408 nan 8.240 nan 0.000 0.467 196 A N 2.239 125.051 122.820 -0.014 0.000 1.877 196 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 196 A C 2.278 179.856 177.584 -0.010 0.000 1.186 196 A CA 1.455 53.484 52.037 -0.014 0.000 0.620 196 A CB -0.437 18.557 19.000 -0.010 0.000 0.822 196 A HN 0.445 nan 8.150 nan 0.000 0.443 197 K N -0.553 119.842 120.400 -0.007 0.000 2.097 197 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 197 K C 1.814 178.410 176.600 -0.006 0.000 1.049 197 K CA 0.947 57.231 56.287 -0.005 0.000 0.933 197 K CB -0.236 32.263 32.500 -0.002 0.000 0.717 197 K HN 0.308 nan 8.250 nan 0.000 0.442 198 L N 1.041 122.260 121.223 -0.006 0.000 2.141 198 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 198 L C 1.924 178.787 176.870 -0.012 0.000 1.094 198 L CA 1.498 56.334 54.840 -0.006 0.000 0.763 198 L CB -0.507 41.550 42.059 -0.003 0.000 0.908 198 L HN 0.232 nan 8.230 nan 0.000 0.437 199 L N -0.725 120.489 121.223 -0.016 0.000 2.034 199 L HA -0.170 4.170 4.340 -0.000 0.000 0.203 199 L C 2.420 179.281 176.870 -0.015 0.000 1.074 199 L CA 0.887 55.715 54.840 -0.021 0.000 0.748 199 L CB -0.293 41.749 42.059 -0.027 0.000 0.905 199 L HN 0.157 nan 8.230 nan 0.000 0.439 200 E N 0.221 120.414 120.200 -0.012 0.000 2.049 200 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 200 E C 2.092 178.687 176.600 -0.007 0.000 1.007 200 E CA 1.334 57.729 56.400 -0.008 0.000 0.809 200 E CB -0.510 29.186 29.700 -0.006 0.000 0.749 200 E HN 0.527 nan 8.360 nan 0.000 0.450 201 G N 0.624 109.420 108.800 -0.007 0.000 2.527 201 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 201 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 201 G C 0.956 175.851 174.900 -0.007 0.000 1.117 201 G CA 0.712 45.808 45.100 -0.006 0.000 0.759 201 G HN 0.339 nan 8.290 nan 0.000 0.556 202 G N 0.310 109.104 108.800 -0.010 0.000 2.679 202 G HA2 0.293 4.253 3.960 -0.000 0.000 0.158 202 G HA3 0.293 4.253 3.960 -0.000 0.000 0.158 202 G C 1.000 175.894 174.900 -0.009 0.000 1.702 202 G CA 0.786 45.879 45.100 -0.011 0.000 1.041 202 G HN 0.734 nan 8.290 nan 0.000 0.507 203 S N 0.000 115.694 115.700 -0.010 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 203 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 203 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517