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 2xnd_1_H DATA FIRST_RESID 15 DATA SEQUENCE QMSFTFASPT QVFFNSANVR QVDVPTQTGA FGILAAHVPT LQVLRPGLVV DATA SEQUENCE VHAEDGTTSK YFVSSGSVTV NADSSVQLLA EEAVTLDMLD LGAAKANLEK DATA SEQUENCE AQSELLGAAD EATRAEIQIR IEANEALVKA L 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.016 176.000 0.026 0.000 1.003 15 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 15 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 16 M N -0.275 119.344 119.600 0.033 0.000 2.322 16 M HA 0.597 5.077 4.480 -0.000 0.000 0.285 16 M C -0.971 175.378 176.300 0.081 0.000 1.119 16 M CA -0.756 54.576 55.300 0.054 0.000 0.953 16 M CB 2.381 35.013 32.600 0.053 0.000 1.701 16 M HN 0.621 nan 8.290 nan 0.000 0.479 17 S N 2.134 117.891 115.700 0.095 0.000 2.481 17 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 17 S C -0.915 173.796 174.600 0.183 0.000 1.247 17 S CA -0.411 57.860 58.200 0.118 0.000 1.053 17 S CB 0.274 63.525 63.200 0.085 0.000 0.925 17 S HN 0.610 nan 8.310 nan 0.000 0.491 18 F N 3.039 122.998 119.950 0.015 0.000 2.458 18 F HA 0.579 5.106 4.527 -0.000 0.000 0.336 18 F C -0.306 175.561 175.800 0.113 0.000 1.114 18 F CA -0.479 57.526 58.000 0.009 0.000 0.987 18 F CB 1.945 40.871 39.000 -0.123 0.000 1.130 18 F HN 0.660 nan 8.300 nan 0.000 0.458 19 T N 7.195 121.416 114.554 -0.555 0.000 2.906 19 T HA 0.397 4.747 4.350 -0.000 0.000 0.302 19 T C -1.620 172.832 174.700 -0.414 0.000 1.002 19 T CA -0.328 61.587 62.100 -0.308 0.000 0.988 19 T CB 0.552 69.347 68.868 -0.122 0.000 0.972 19 T HN 0.407 nan 8.240 nan 0.000 0.447 20 F N 3.174 122.934 119.950 -0.316 0.000 2.539 20 F HA 0.807 5.334 4.527 -0.000 0.000 0.318 20 F C -0.786 175.065 175.800 0.085 0.000 1.135 20 F CA -0.757 57.161 58.000 -0.137 0.000 0.915 20 F CB 0.887 39.918 39.000 0.051 0.000 1.176 20 F HN 0.792 nan 8.300 nan 0.000 0.440 21 A N 3.153 125.652 122.820 -0.534 0.000 2.586 21 A HA 0.773 5.093 4.320 -0.000 0.000 0.290 21 A C -1.299 176.055 177.584 -0.382 0.000 1.086 21 A CA -0.170 51.608 52.037 -0.432 0.000 0.665 21 A CB 1.134 19.987 19.000 -0.245 0.000 1.279 21 A HN 1.174 nan 8.150 nan 0.000 0.423 22 S N -0.510 115.029 115.700 -0.267 0.000 2.751 22 S HA 0.787 5.257 4.470 -0.000 0.000 0.310 22 S C -2.305 172.214 174.600 -0.135 0.000 1.128 22 S CA -1.110 56.993 58.200 -0.162 0.000 0.931 22 S CB 1.133 64.275 63.200 -0.097 0.000 1.177 22 S HN 0.318 nan 8.310 nan 0.000 0.530 23 P HA 0.070 nan 4.420 nan 0.000 0.220 23 P C 0.990 178.235 177.300 -0.091 0.000 1.148 23 P CA 1.163 64.216 63.100 -0.079 0.000 0.803 23 P CB -0.149 31.520 31.700 -0.052 0.000 0.782 24 T N -2.493 112.001 114.554 -0.100 0.000 3.033 24 T HA 0.057 4.407 4.350 -0.000 0.000 0.248 24 T C 0.802 175.403 174.700 -0.165 0.000 1.040 24 T CA 0.429 62.465 62.100 -0.106 0.000 1.133 24 T CB 0.185 69.008 68.868 -0.075 0.000 0.895 24 T HN 0.077 nan 8.240 nan 0.000 0.465 25 Q N 0.666 120.322 119.800 -0.240 0.000 2.397 25 Q HA 0.618 4.958 4.340 -0.000 0.000 0.275 25 Q C -1.930 173.725 176.000 -0.575 0.000 1.090 25 Q CA -0.561 54.993 55.803 -0.415 0.000 0.809 25 Q CB 3.006 31.437 28.738 -0.513 0.000 1.362 25 Q HN 0.153 nan 8.270 nan 0.000 0.431 26 V N 3.906 123.452 119.914 -0.613 0.000 2.513 26 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 26 V C -0.921 174.732 176.094 -0.735 0.000 1.035 26 V CA -0.003 61.975 62.300 -0.538 0.000 0.889 26 V CB 1.125 32.777 31.823 -0.285 0.000 0.988 26 V HN 0.910 nan 8.190 nan 0.000 0.440 27 F N 4.732 124.480 119.950 -0.337 0.000 2.534 27 F HA 0.520 5.047 4.527 -0.000 0.000 0.274 27 F C 0.154 175.668 175.800 -0.476 0.000 0.917 27 F CA 0.023 57.755 58.000 -0.447 0.000 1.145 27 F CB -0.010 38.683 39.000 -0.512 0.000 1.145 27 F HN 0.360 nan 8.300 nan 0.000 0.746 28 F N 0.570 120.670 119.950 0.251 0.000 2.480 28 F HA 0.450 4.977 4.527 -0.000 0.000 0.329 28 F C -0.218 175.612 175.800 0.049 0.000 1.091 28 F CA -1.070 57.040 58.000 0.184 0.000 0.972 28 F CB 1.017 40.193 39.000 0.293 0.000 1.150 28 F HN -0.171 nan 8.300 nan 0.000 0.467 29 N N 0.952 119.800 118.700 0.246 0.000 2.609 29 N HA 0.157 4.897 4.740 -0.000 0.000 0.268 29 N C -0.808 174.780 175.510 0.129 0.000 1.106 29 N CA -0.186 52.937 53.050 0.121 0.000 0.823 29 N CB 1.132 39.654 38.487 0.058 0.000 1.263 29 N HN 0.551 nan 8.380 nan 0.000 0.533 30 S N 0.006 115.773 115.700 0.111 0.000 3.614 30 S HA -0.189 4.281 4.470 -0.000 0.000 0.360 30 S C 0.143 174.830 174.600 0.145 0.000 1.023 30 S CA 0.826 59.092 58.200 0.109 0.000 1.114 30 S CB -1.445 61.799 63.200 0.074 0.000 0.907 30 S HN 0.800 nan 8.310 nan 0.000 0.470 31 A N 1.352 124.299 122.820 0.212 0.000 2.331 31 A HA 0.533 4.853 4.320 -0.000 0.000 0.283 31 A C 0.446 178.115 177.584 0.141 0.000 1.142 31 A CA -0.490 51.678 52.037 0.218 0.000 0.812 31 A CB 0.320 19.549 19.000 0.381 0.000 1.074 31 A HN 0.406 nan 8.150 nan 0.000 0.497 32 N N 1.395 120.154 118.700 0.099 0.000 2.406 32 N HA 0.281 5.021 4.740 -0.000 0.000 0.265 32 N C -0.961 174.549 175.510 -0.001 0.000 1.203 32 N CA 0.461 53.541 53.050 0.050 0.000 0.945 32 N CB 0.848 39.363 38.487 0.047 0.000 1.165 32 N HN 0.352 nan 8.380 nan 0.000 0.485 33 V N 3.074 122.958 119.914 -0.051 0.000 2.925 33 V HA 0.312 4.432 4.120 -0.000 0.000 0.311 33 V C 1.198 177.215 176.094 -0.128 0.000 1.104 33 V CA -0.779 61.432 62.300 -0.148 0.000 0.954 33 V CB 2.661 34.262 31.823 -0.370 0.000 1.022 33 V HN 0.634 nan 8.190 nan 0.000 0.427 34 R N 2.439 122.871 120.500 -0.113 0.000 2.090 34 R HA 0.293 4.633 4.340 -0.000 0.000 0.219 34 R C 0.597 176.832 176.300 -0.109 0.000 1.100 34 R CA 0.249 56.295 56.100 -0.089 0.000 0.991 34 R CB 0.581 30.837 30.300 -0.074 0.000 0.893 34 R HN 0.600 nan 8.270 nan 0.000 0.443 35 Q N 0.724 120.453 119.800 -0.117 0.000 2.377 35 Q HA 0.451 4.791 4.340 -0.000 0.000 0.279 35 Q C -1.991 173.968 176.000 -0.068 0.000 1.049 35 Q CA -0.795 54.951 55.803 -0.095 0.000 0.825 35 Q CB 3.103 31.758 28.738 -0.139 0.000 1.401 35 Q HN 0.081 nan 8.270 nan 0.000 0.404 36 V N 2.470 122.300 119.914 -0.140 0.000 2.686 36 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 36 V C -1.166 174.866 176.094 -0.104 0.000 1.065 36 V CA -0.894 61.272 62.300 -0.222 0.000 0.894 36 V CB 2.133 33.680 31.823 -0.460 0.000 1.004 36 V HN 0.723 nan 8.190 nan 0.000 0.424 37 D N 2.927 123.270 120.400 -0.095 0.000 2.193 37 D HA 0.626 5.266 4.640 -0.000 0.000 0.244 37 D C -0.764 175.504 176.300 -0.054 0.000 1.064 37 D CA -0.132 53.839 54.000 -0.049 0.000 0.845 37 D CB 2.588 43.370 40.800 -0.030 0.000 1.148 37 D HN 0.248 nan 8.370 nan 0.000 0.464 38 V N 3.740 123.650 119.914 -0.007 0.000 2.638 38 V HA 0.296 4.416 4.120 -0.000 0.000 0.306 38 V C -2.373 173.738 176.094 0.029 0.000 1.052 38 V CA -1.654 60.646 62.300 0.001 0.000 0.885 38 V CB 2.674 34.506 31.823 0.016 0.000 0.999 38 V HN 0.375 nan 8.190 nan 0.000 0.424 39 P HA 0.160 nan 4.420 nan 0.000 0.247 39 P C 0.042 177.354 177.300 0.019 0.000 1.756 39 P CA 0.250 63.358 63.100 0.013 0.000 1.117 39 P CB 0.475 32.164 31.700 -0.019 0.000 1.869 40 T N 1.216 115.801 114.554 0.051 0.000 2.771 40 T HA 0.062 4.412 4.350 -0.000 0.000 0.290 40 T C 1.601 176.322 174.700 0.035 0.000 1.005 40 T CA -0.168 61.952 62.100 0.033 0.000 0.944 40 T CB 0.508 69.391 68.868 0.024 0.000 1.147 40 T HN 0.155 nan 8.240 nan 0.000 0.534 41 Q N 0.508 120.319 119.800 0.017 0.000 2.046 41 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 41 Q C 1.395 177.424 176.000 0.048 0.000 0.975 41 Q CA 1.387 57.203 55.803 0.022 0.000 0.836 41 Q CB -1.031 27.710 28.738 0.006 0.000 0.896 41 Q HN 0.702 nan 8.270 nan 0.000 0.428 42 T N 1.752 116.343 114.554 0.062 0.000 4.475 42 T HA 0.359 4.709 4.350 -0.000 0.000 0.254 42 T C 0.826 175.654 174.700 0.213 0.000 1.160 42 T CA 0.354 62.532 62.100 0.129 0.000 1.091 42 T CB -0.622 68.329 68.868 0.138 0.000 1.377 42 T HN 0.536 nan 8.240 nan 0.000 1.057 43 G N 1.961 110.839 108.800 0.131 0.000 2.561 43 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.289 43 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.289 43 G C -0.024 174.947 174.900 0.120 0.000 1.169 43 G CA -0.170 44.995 45.100 0.107 0.000 0.980 43 G HN 1.326 nan 8.290 nan 0.000 0.550 44 A N -1.232 121.653 122.820 0.109 0.000 2.457 44 A HA 0.714 5.034 4.320 -0.000 0.000 0.283 44 A C -0.824 176.818 177.584 0.095 0.000 1.166 44 A CA -0.243 51.854 52.037 0.099 0.000 0.740 44 A CB 0.753 19.775 19.000 0.036 0.000 1.181 44 A HN 1.045 nan 8.150 nan 0.000 0.446 45 F N 1.456 121.398 119.950 -0.014 0.000 2.384 45 F HA 0.567 5.094 4.527 -0.000 0.000 0.338 45 F C 1.136 176.906 175.800 -0.050 0.000 1.103 45 F CA 0.314 58.304 58.000 -0.017 0.000 1.157 45 F CB 1.963 40.957 39.000 -0.010 0.000 1.167 45 F HN 0.594 nan 8.300 nan 0.000 0.529 46 G N 4.180 112.985 108.800 0.009 0.000 2.417 46 G HA2 0.620 4.580 3.960 -0.000 0.000 0.320 46 G HA3 0.620 4.580 3.960 -0.000 0.000 0.320 46 G C -1.461 173.394 174.900 -0.074 0.000 1.204 46 G CA -0.408 44.676 45.100 -0.028 0.000 0.923 46 G HN 0.437 nan 8.290 nan 0.000 0.466 47 I N 2.324 122.792 120.570 -0.170 0.000 2.382 47 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 47 I C -0.075 175.971 176.117 -0.118 0.000 1.002 47 I CA -0.286 60.798 61.300 -0.360 0.000 1.135 47 I CB 1.645 39.363 38.000 -0.471 0.000 1.288 47 I HN 0.260 nan 8.210 nan 0.000 0.448 48 L N 4.106 125.341 121.223 0.021 0.000 2.657 48 L HA 0.595 4.935 4.340 -0.000 0.000 0.240 48 L C 1.777 178.672 176.870 0.042 0.000 1.151 48 L CA 0.150 55.001 54.840 0.017 0.000 0.831 48 L CB 0.330 42.406 42.059 0.028 0.000 1.539 48 L HN 0.649 nan 8.230 nan 0.000 0.511 49 A N 0.029 122.860 122.820 0.018 0.000 1.908 49 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 49 A C 1.385 178.999 177.584 0.051 0.000 1.181 49 A CA 1.831 53.881 52.037 0.021 0.000 0.627 49 A CB -0.858 18.143 19.000 0.003 0.000 0.818 49 A HN 0.643 nan 8.150 nan 0.000 0.445 50 A N -1.054 121.801 122.820 0.059 0.000 2.911 50 A HA 0.381 4.701 4.320 -0.000 0.000 0.304 50 A C 0.290 177.920 177.584 0.076 0.000 1.144 50 A CA -0.460 51.611 52.037 0.057 0.000 0.988 50 A CB -0.541 18.475 19.000 0.027 0.000 1.141 50 A HN 0.580 nan 8.150 nan 0.000 0.552 51 H N 0.962 120.044 119.070 0.021 0.000 2.771 51 H HA 0.289 4.845 4.556 -0.000 0.000 0.364 51 H C 0.431 175.780 175.328 0.036 0.000 1.133 51 H CA 1.062 57.129 56.048 0.033 0.000 1.423 51 H CB 1.411 31.201 29.762 0.045 0.000 1.425 51 H HN 0.364 nan 8.280 nan 0.000 0.606 52 V N 2.286 121.899 119.914 -0.501 0.000 2.999 52 V HA 0.157 4.277 4.120 -0.000 0.000 0.307 52 V C -2.387 173.704 176.094 -0.006 0.000 1.084 52 V CA -1.612 60.549 62.300 -0.231 0.000 1.155 52 V CB -0.012 31.650 31.823 -0.269 0.000 0.975 52 V HN 0.664 nan 8.190 nan 0.000 0.490 53 P HA 0.284 nan 4.420 nan 0.000 0.267 53 P C -0.530 176.793 177.300 0.039 0.000 1.328 53 P CA 0.505 63.632 63.100 0.045 0.000 0.990 53 P CB -0.075 31.637 31.700 0.020 0.000 1.168 54 T N 4.481 119.079 114.554 0.074 0.000 2.949 54 T HA 0.380 4.730 4.350 -0.000 0.000 0.300 54 T C -0.236 174.455 174.700 -0.014 0.000 0.988 54 T CA -0.461 61.652 62.100 0.022 0.000 0.993 54 T CB 0.541 69.429 68.868 0.034 0.000 0.984 54 T HN 0.064 nan 8.240 nan 0.000 0.442 55 L N 3.626 124.826 121.223 -0.039 0.000 2.276 55 L HA 0.570 4.910 4.340 -0.000 0.000 0.286 55 L C 0.235 177.053 176.870 -0.086 0.000 1.061 55 L CA -0.312 54.501 54.840 -0.045 0.000 0.807 55 L CB 0.984 43.027 42.059 -0.026 0.000 1.177 55 L HN 0.509 nan 8.230 nan 0.000 0.429 56 Q N 1.754 121.501 119.800 -0.089 0.000 2.315 56 Q HA 0.439 4.779 4.340 -0.000 0.000 0.273 56 Q C -1.173 174.793 176.000 -0.057 0.000 1.053 56 Q CA -0.548 55.191 55.803 -0.106 0.000 0.817 56 Q CB 3.507 32.124 28.738 -0.202 0.000 1.326 56 Q HN 0.386 nan 8.270 nan 0.000 0.423 57 V N 2.852 122.740 119.914 -0.042 0.000 3.214 57 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 57 V C -0.056 176.029 176.094 -0.015 0.000 1.078 57 V CA -0.262 62.025 62.300 -0.021 0.000 1.077 57 V CB 1.112 32.925 31.823 -0.017 0.000 1.121 57 V HN 0.669 nan 8.190 nan 0.000 0.468 58 L N 3.574 124.793 121.223 -0.007 0.000 2.431 58 L HA 0.627 4.967 4.340 -0.000 0.000 0.260 58 L C 0.157 177.018 176.870 -0.015 0.000 1.098 58 L CA -0.340 54.494 54.840 -0.009 0.000 0.800 58 L CB 1.128 43.183 42.059 -0.006 0.000 1.210 58 L HN 0.602 nan 8.230 nan 0.000 0.465 59 R N 0.777 121.261 120.500 -0.026 0.000 2.626 59 R HA 0.392 4.732 4.340 -0.000 0.000 0.274 59 R C -2.719 173.538 176.300 -0.071 0.000 1.031 59 R CA -1.788 54.296 56.100 -0.028 0.000 0.898 59 R CB 2.249 32.547 30.300 -0.004 0.000 1.222 59 R HN 0.182 nan 8.270 nan 0.000 0.455 60 P HA 0.136 nan 4.420 nan 0.000 0.261 60 P C -0.595 176.632 177.300 -0.121 0.000 1.203 60 P CA 0.457 63.465 63.100 -0.154 0.000 0.767 60 P CB 0.830 32.526 31.700 -0.006 0.000 0.785 61 G N 2.334 110.953 108.800 -0.301 0.000 2.364 61 G HA2 0.349 4.309 3.960 -0.000 0.000 0.286 61 G HA3 0.349 4.309 3.960 -0.000 0.000 0.286 61 G C -1.893 172.960 174.900 -0.078 0.000 1.241 61 G CA -0.732 44.331 45.100 -0.062 0.000 0.887 61 G HN 0.373 nan 8.290 nan 0.000 0.484 62 L N 0.525 121.775 121.223 0.045 0.000 2.307 62 L HA 0.644 4.984 4.340 -0.000 0.000 0.282 62 L C -0.270 176.594 176.870 -0.011 0.000 1.051 62 L CA -0.962 53.916 54.840 0.063 0.000 0.804 62 L CB 1.868 43.971 42.059 0.074 0.000 1.197 62 L HN 0.263 nan 8.230 nan 0.000 0.431 63 V N 4.343 124.246 119.914 -0.019 0.000 2.384 63 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 63 V C -0.167 175.853 176.094 -0.123 0.000 1.020 63 V CA -0.640 61.615 62.300 -0.076 0.000 0.850 63 V CB 1.805 33.562 31.823 -0.110 0.000 0.987 63 V HN 0.384 nan 8.190 nan 0.000 0.436 64 V N 5.955 125.764 119.914 -0.176 0.000 2.347 64 V HA 0.411 4.531 4.120 -0.000 0.000 0.280 64 V C -0.137 175.725 176.094 -0.388 0.000 1.021 64 V CA -0.545 61.580 62.300 -0.293 0.000 0.847 64 V CB 1.751 33.391 31.823 -0.305 0.000 0.990 64 V HN 0.604 nan 8.190 nan 0.000 0.444 65 V N 5.107 124.784 119.914 -0.395 0.000 2.293 65 V HA 0.324 4.444 4.120 -0.000 0.000 0.275 65 V C 0.047 175.904 176.094 -0.395 0.000 1.021 65 V CA -0.699 61.358 62.300 -0.404 0.000 0.815 65 V CB 0.560 32.248 31.823 -0.225 0.000 1.025 65 V HN 0.802 nan 8.190 nan 0.000 0.448 66 H N 4.138 123.055 119.070 -0.254 0.000 3.160 66 H HA 0.389 4.945 4.556 -0.000 0.000 0.257 66 H C 0.709 175.931 175.328 -0.177 0.000 1.140 66 H CA 0.301 56.241 56.048 -0.180 0.000 1.492 66 H CB 0.873 30.540 29.762 -0.158 0.000 1.529 66 H HN 0.778 nan 8.280 nan 0.000 0.490 67 A N 2.831 125.631 122.820 -0.034 0.000 2.281 67 A HA 0.013 4.333 4.320 -0.000 0.000 0.271 67 A C 1.349 178.933 177.584 0.001 0.000 1.196 67 A CA -0.192 51.834 52.037 -0.018 0.000 0.807 67 A CB 0.385 19.407 19.000 0.037 0.000 1.138 67 A HN 0.666 nan 8.150 nan 0.000 0.506 68 E N -0.765 119.444 120.200 0.015 0.000 2.479 68 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 68 E C -0.267 176.344 176.600 0.018 0.000 1.049 68 E CA 0.780 57.188 56.400 0.013 0.000 0.870 68 E CB 0.237 29.950 29.700 0.021 0.000 0.944 68 E HN 0.633 nan 8.360 nan 0.000 0.492 69 D N -2.070 118.345 120.400 0.025 0.000 2.740 69 D HA 0.188 4.828 4.640 -0.000 0.000 0.301 69 D C 1.077 177.389 176.300 0.020 0.000 1.408 69 D CA 0.262 54.276 54.000 0.023 0.000 0.808 69 D CB 0.156 40.974 40.800 0.031 0.000 1.128 69 D HN 0.168 nan 8.370 nan 0.000 0.465 70 G N 0.690 109.500 108.800 0.018 0.000 2.383 70 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.229 70 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.229 70 G C 0.443 175.354 174.900 0.018 0.000 1.089 70 G CA 0.376 45.486 45.100 0.016 0.000 0.640 70 G HN 0.456 nan 8.290 nan 0.000 0.510 71 T N 2.655 117.218 114.554 0.016 0.000 2.767 71 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 71 T C 0.049 174.748 174.700 -0.003 0.000 0.963 71 T CA 0.432 62.536 62.100 0.007 0.000 1.019 71 T CB 1.706 70.579 68.868 0.008 0.000 0.923 71 T HN 0.297 nan 8.240 nan 0.000 0.468 72 T N 3.059 117.593 114.554 -0.033 0.000 2.867 72 T HA 0.504 4.854 4.350 -0.000 0.000 0.282 72 T C 0.365 174.992 174.700 -0.120 0.000 1.000 72 T CA -0.798 61.248 62.100 -0.090 0.000 1.042 72 T CB 0.937 69.709 68.868 -0.159 0.000 0.973 72 T HN 0.660 nan 8.240 nan 0.000 0.465 73 S N 2.960 118.571 115.700 -0.147 0.000 2.489 73 S HA 0.648 5.118 4.470 -0.000 0.000 0.291 73 S C -0.680 173.627 174.600 -0.488 0.000 1.151 73 S CA -0.991 57.049 58.200 -0.268 0.000 1.082 73 S CB 1.104 64.202 63.200 -0.169 0.000 1.019 73 S HN 0.569 nan 8.310 nan 0.000 0.492 74 K N 1.577 121.629 120.400 -0.581 0.000 2.316 74 K HA 0.575 4.895 4.320 -0.000 0.000 0.251 74 K C -1.532 174.697 176.600 -0.617 0.000 0.934 74 K CA -0.590 55.387 56.287 -0.516 0.000 0.802 74 K CB 1.697 34.048 32.500 -0.248 0.000 1.171 74 K HN 0.733 nan 8.250 nan 0.000 0.426 75 Y N 0.245 120.522 120.300 -0.038 0.000 2.634 75 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 75 Y C -0.817 175.146 175.900 0.104 0.000 1.058 75 Y CA -1.174 56.934 58.100 0.013 0.000 1.081 75 Y CB 1.505 39.934 38.460 -0.053 0.000 1.295 75 Y HN 0.455 nan 8.280 nan 0.000 0.487 76 F N 1.084 121.144 119.950 0.185 0.000 2.495 76 F HA 0.781 5.308 4.527 -0.000 0.000 0.327 76 F C -1.398 174.481 175.800 0.132 0.000 1.103 76 F CA -0.814 57.256 58.000 0.117 0.000 0.949 76 F CB 1.092 40.142 39.000 0.083 0.000 1.142 76 F HN 0.203 nan 8.300 nan 0.000 0.457 77 V N 4.903 124.391 119.914 -0.710 0.000 2.769 77 V HA 0.268 4.388 4.120 -0.000 0.000 0.312 77 V C 0.266 175.993 176.094 -0.613 0.000 1.061 77 V CA 0.204 62.254 62.300 -0.417 0.000 0.931 77 V CB 1.934 33.656 31.823 -0.168 0.000 1.010 77 V HN 0.954 nan 8.190 nan 0.000 0.433 78 S N 2.278 117.845 115.700 -0.223 0.000 2.355 78 S HA 0.197 4.667 4.470 -0.000 0.000 0.216 78 S C 0.527 175.077 174.600 -0.083 0.000 1.037 78 S CA 0.562 58.696 58.200 -0.110 0.000 0.955 78 S CB 0.170 63.378 63.200 0.013 0.000 0.877 78 S HN 1.263 nan 8.310 nan 0.000 0.488 79 S N -1.409 114.261 115.700 -0.050 0.000 2.586 79 S HA 0.738 5.208 4.470 -0.000 0.000 0.277 79 S C -0.298 174.297 174.600 -0.008 0.000 1.131 79 S CA -0.528 57.656 58.200 -0.027 0.000 0.848 79 S CB 1.074 64.267 63.200 -0.012 0.000 1.091 79 S HN 1.379 nan 8.310 nan 0.000 0.453 80 G N 0.777 109.577 108.800 -0.001 0.000 2.512 80 G HA2 0.666 4.626 3.960 -0.000 0.000 0.181 80 G HA3 0.666 4.626 3.960 -0.000 0.000 0.181 80 G C -1.067 173.841 174.900 0.013 0.000 1.173 80 G CA 0.153 45.259 45.100 0.011 0.000 0.988 80 G HN 2.145 nan 8.290 nan 0.000 0.485 81 S N -1.645 114.071 115.700 0.026 0.000 2.537 81 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 81 S C -1.457 173.166 174.600 0.038 0.000 1.142 81 S CA -0.278 57.934 58.200 0.020 0.000 0.870 81 S CB 1.828 65.033 63.200 0.009 0.000 1.112 81 S HN 1.842 nan 8.310 nan 0.000 0.466 82 V N 1.494 121.425 119.914 0.028 0.000 2.864 82 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 82 V C -1.047 175.061 176.094 0.023 0.000 1.073 82 V CA -0.070 62.255 62.300 0.041 0.000 0.956 82 V CB 2.359 34.211 31.823 0.048 0.000 1.023 82 V HN 1.180 nan 8.190 nan 0.000 0.435 83 T N 4.563 119.139 114.554 0.038 0.000 2.991 83 T HA 0.562 4.911 4.350 -0.000 0.000 0.303 83 T C -0.998 173.734 174.700 0.054 0.000 1.015 83 T CA -0.396 61.723 62.100 0.032 0.000 1.007 83 T CB 1.429 70.311 68.868 0.024 0.000 1.034 83 T HN 0.969 nan 8.240 nan 0.000 0.446 84 V N 1.728 121.677 119.914 0.059 0.000 2.540 84 V HA 0.718 4.838 4.120 -0.000 0.000 0.302 84 V C -0.502 175.644 176.094 0.086 0.000 1.035 84 V CA -0.896 61.459 62.300 0.092 0.000 0.873 84 V CB 1.762 33.668 31.823 0.139 0.000 0.992 84 V HN 0.801 nan 8.190 nan 0.000 0.428 85 N N 2.705 121.451 118.700 0.077 0.000 2.592 85 N HA 0.592 5.332 4.740 -0.000 0.000 0.292 85 N C 1.172 176.712 175.510 0.050 0.000 1.260 85 N CA -0.211 52.871 53.050 0.054 0.000 0.910 85 N CB 2.324 40.837 38.487 0.043 0.000 1.257 85 N HN 0.814 nan 8.380 nan 0.000 0.569 86 A N -0.255 122.585 122.820 0.034 0.000 2.070 86 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 86 A C 0.469 178.070 177.584 0.027 0.000 1.159 86 A CA 1.241 53.294 52.037 0.026 0.000 0.656 86 A CB -0.491 18.519 19.000 0.018 0.000 0.800 86 A HN 0.773 nan 8.150 nan 0.000 0.453 87 D N -1.463 118.956 120.400 0.033 0.000 2.340 87 D HA 0.301 4.941 4.640 -0.000 0.000 0.243 87 D C -0.861 175.467 176.300 0.046 0.000 0.988 87 D CA -0.644 53.376 54.000 0.034 0.000 0.959 87 D CB 0.962 41.779 40.800 0.029 0.000 1.226 87 D HN -0.114 nan 8.370 nan 0.000 0.509 88 S N 0.215 115.942 115.700 0.046 0.000 3.455 88 S HA 0.315 4.785 4.470 -0.000 0.000 0.288 88 S C -0.194 174.444 174.600 0.064 0.000 1.231 88 S CA -0.400 57.833 58.200 0.056 0.000 1.031 88 S CB -0.985 62.243 63.200 0.047 0.000 1.570 88 S HN 0.521 nan 8.310 nan 0.000 0.519 89 S N 1.099 116.844 115.700 0.075 0.000 2.566 89 S HA 0.626 5.096 4.470 -0.000 0.000 0.273 89 S C -0.967 173.694 174.600 0.101 0.000 1.157 89 S CA -0.817 57.434 58.200 0.085 0.000 0.938 89 S CB 1.050 64.287 63.200 0.062 0.000 1.087 89 S HN 0.163 nan 8.310 nan 0.000 0.474 90 V N 3.849 123.852 119.914 0.148 0.000 2.604 90 V HA 0.741 4.861 4.120 -0.000 0.000 0.305 90 V C -0.903 175.240 176.094 0.082 0.000 1.043 90 V CA -0.578 61.832 62.300 0.183 0.000 0.888 90 V CB 1.772 33.802 31.823 0.345 0.000 0.995 90 V HN 0.994 nan 8.190 nan 0.000 0.429 91 Q N 4.443 124.256 119.800 0.023 0.000 2.323 91 Q HA 0.757 5.096 4.340 -0.000 0.000 0.271 91 Q C -1.765 174.225 176.000 -0.016 0.000 1.048 91 Q CA -0.893 54.861 55.803 -0.081 0.000 0.792 91 Q CB 3.011 31.720 28.738 -0.048 0.000 1.280 91 Q HN 0.588 nan 8.270 nan 0.000 0.441 92 L N 2.946 124.155 121.223 -0.023 0.000 2.410 92 L HA 0.658 4.998 4.340 -0.000 0.000 0.270 92 L C -1.967 175.031 176.870 0.213 0.000 0.983 92 L CA -0.484 54.446 54.840 0.151 0.000 0.822 92 L CB 1.812 44.025 42.059 0.256 0.000 1.285 92 L HN 0.773 nan 8.230 nan 0.000 0.409 93 L N 4.540 125.845 121.223 0.136 0.000 2.409 93 L HA 1.002 5.342 4.340 -0.000 0.000 0.262 93 L C -0.697 176.210 176.870 0.061 0.000 0.992 93 L CA -0.704 54.166 54.840 0.049 0.000 0.817 93 L CB 2.065 44.120 42.059 -0.007 0.000 1.350 93 L HN 0.787 nan 8.230 nan 0.000 0.411 94 A N 0.741 123.570 122.820 0.015 0.000 2.539 94 A HA 0.466 4.786 4.320 -0.000 0.000 0.296 94 A C 0.282 177.861 177.584 -0.009 0.000 1.073 94 A CA -0.452 51.599 52.037 0.022 0.000 0.700 94 A CB 1.908 20.946 19.000 0.063 0.000 1.296 94 A HN 0.884 nan 8.150 nan 0.000 0.405 95 E N 0.505 120.703 120.200 -0.002 0.000 2.047 95 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 95 E C -0.194 176.407 176.600 0.002 0.000 0.987 95 E CA 1.233 57.631 56.400 -0.004 0.000 0.799 95 E CB 0.099 29.800 29.700 0.001 0.000 0.752 95 E HN 0.637 nan 8.360 nan 0.000 0.449 96 E N -0.312 119.899 120.200 0.019 0.000 2.343 96 E HA 0.409 4.759 4.350 -0.000 0.000 0.260 96 E C -1.743 174.899 176.600 0.070 0.000 0.908 96 E CA -0.356 56.069 56.400 0.041 0.000 0.814 96 E CB 1.876 31.608 29.700 0.053 0.000 1.302 96 E HN 0.182 nan 8.360 nan 0.000 0.408 97 A N 2.666 125.536 122.820 0.082 0.000 2.287 97 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 97 A C -0.162 177.534 177.584 0.188 0.000 1.220 97 A CA -0.636 51.478 52.037 0.128 0.000 0.835 97 A CB 0.718 19.779 19.000 0.102 0.000 1.180 97 A HN 0.311 nan 8.150 nan 0.000 0.500 98 V N 0.567 120.625 119.914 0.240 0.000 2.823 98 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 98 V C 0.294 176.566 176.094 0.296 0.000 1.072 98 V CA -0.312 62.141 62.300 0.255 0.000 0.937 98 V CB 1.085 33.035 31.823 0.211 0.000 1.013 98 V HN 1.069 nan 8.190 nan 0.000 0.430 99 T N 0.659 115.391 114.554 0.296 0.000 2.860 99 T HA 0.384 4.734 4.350 -0.000 0.000 0.299 99 T C 1.126 175.940 174.700 0.189 0.000 1.045 99 T CA -0.263 62.026 62.100 0.315 0.000 1.071 99 T CB 0.657 69.713 68.868 0.313 0.000 0.985 99 T HN 0.643 nan 8.240 nan 0.000 0.537 100 L N 0.606 121.907 121.223 0.130 0.000 2.349 100 L HA -0.086 4.254 4.340 -0.000 0.000 0.220 100 L C 2.715 179.606 176.870 0.035 0.000 1.130 100 L CA 1.389 56.261 54.840 0.054 0.000 0.791 100 L CB -0.739 41.328 42.059 0.013 0.000 0.918 100 L HN 0.835 nan 8.230 nan 0.000 0.444 101 D N 1.294 121.730 120.400 0.059 0.000 2.144 101 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 101 D C 1.928 178.251 176.300 0.039 0.000 0.984 101 D CA 1.535 55.563 54.000 0.047 0.000 0.834 101 D CB 0.173 41.013 40.800 0.066 0.000 0.955 101 D HN 0.503 nan 8.370 nan 0.000 0.465 102 M N -0.572 119.059 119.600 0.052 0.000 2.356 102 M HA 0.308 4.788 4.480 -0.000 0.000 0.262 102 M C -0.181 176.133 176.300 0.024 0.000 1.097 102 M CA -0.101 55.224 55.300 0.042 0.000 0.991 102 M CB 0.734 33.370 32.600 0.060 0.000 1.450 102 M HN -0.247 nan 8.290 nan 0.000 0.495 103 L N 2.037 123.262 121.223 0.003 0.000 2.282 103 L HA 0.419 4.759 4.340 -0.000 0.000 0.288 103 L C -0.573 176.271 176.870 -0.043 0.000 1.033 103 L CA -0.568 54.253 54.840 -0.031 0.000 0.807 103 L CB 1.342 43.348 42.059 -0.088 0.000 1.209 103 L HN 0.101 nan 8.230 nan 0.000 0.423 104 D N 2.171 122.550 120.400 -0.036 0.000 2.350 104 D HA 0.076 4.715 4.640 -0.000 0.000 0.249 104 D C 0.511 176.782 176.300 -0.049 0.000 1.119 104 D CA -0.282 53.698 54.000 -0.033 0.000 0.886 104 D CB 1.459 42.247 40.800 -0.020 0.000 1.195 104 D HN 0.307 nan 8.370 nan 0.000 0.437 105 L N 3.821 125.018 121.223 -0.044 0.000 2.492 105 L HA 0.314 4.654 4.340 -0.000 0.000 0.223 105 L C 1.768 178.618 176.870 -0.035 0.000 1.132 105 L CA 1.307 56.118 54.840 -0.048 0.000 0.850 105 L CB -0.438 41.595 42.059 -0.043 0.000 0.966 105 L HN 0.611 nan 8.230 nan 0.000 0.454 106 G N -0.657 108.128 108.800 -0.026 0.000 2.454 106 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.214 106 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.214 106 G C 1.491 176.381 174.900 -0.017 0.000 1.217 106 G CA 0.527 45.616 45.100 -0.018 0.000 0.799 106 G HN 0.488 nan 8.290 nan 0.000 0.538 107 A N 0.801 123.611 122.820 -0.016 0.000 2.121 107 A HA 0.387 4.707 4.320 -0.000 0.000 0.218 107 A C 2.616 180.192 177.584 -0.014 0.000 1.154 107 A CA 1.855 53.885 52.037 -0.012 0.000 0.679 107 A CB -0.451 18.544 19.000 -0.008 0.000 0.795 107 A HN 0.711 nan 8.150 nan 0.000 0.458 108 A N -0.113 122.693 122.820 -0.024 0.000 1.968 108 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 108 A C 2.075 179.649 177.584 -0.016 0.000 1.169 108 A CA 1.559 53.579 52.037 -0.028 0.000 0.638 108 A CB -0.253 18.713 19.000 -0.057 0.000 0.812 108 A HN 0.508 nan 8.150 nan 0.000 0.446 109 K N -0.465 119.926 120.400 -0.015 0.000 2.243 109 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 109 K C 2.223 178.821 176.600 -0.003 0.000 1.051 109 K CA 0.730 57.012 56.287 -0.008 0.000 0.970 109 K CB -0.162 32.333 32.500 -0.009 0.000 0.755 109 K HN 0.412 nan 8.250 nan 0.000 0.465 110 A N 1.973 124.791 122.820 -0.004 0.000 1.933 110 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 110 A C 1.678 179.264 177.584 0.003 0.000 1.175 110 A CA 1.645 53.682 52.037 -0.000 0.000 0.628 110 A CB -0.403 18.596 19.000 -0.001 0.000 0.814 110 A HN 0.217 nan 8.150 nan 0.000 0.444 111 N N -0.128 118.574 118.700 0.004 0.000 2.171 111 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 111 N C 1.636 177.152 175.510 0.011 0.000 1.021 111 N CA 1.163 54.218 53.050 0.009 0.000 0.854 111 N CB -0.544 37.950 38.487 0.012 0.000 0.994 111 N HN 0.502 nan 8.380 nan 0.000 0.426 112 L N 1.192 122.421 121.223 0.010 0.000 2.017 112 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 112 L C 1.819 178.695 176.870 0.010 0.000 1.073 112 L CA 1.571 56.419 54.840 0.012 0.000 0.745 112 L CB -0.111 41.953 42.059 0.010 0.000 0.894 112 L HN 0.191 nan 8.230 nan 0.000 0.432 113 E N -0.553 119.651 120.200 0.007 0.000 2.150 113 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 113 E C 2.110 178.714 176.600 0.007 0.000 0.985 113 E CA 0.950 57.353 56.400 0.006 0.000 0.814 113 E CB 0.094 29.796 29.700 0.004 0.000 0.752 113 E HN 0.452 nan 8.360 nan 0.000 0.466 114 K N 0.284 120.688 120.400 0.008 0.000 2.155 114 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 114 K C 2.059 178.665 176.600 0.010 0.000 1.052 114 K CA 0.842 57.134 56.287 0.008 0.000 0.948 114 K CB 0.063 32.567 32.500 0.008 0.000 0.728 114 K HN 0.025 nan 8.250 nan 0.000 0.448 115 A N 1.064 123.891 122.820 0.012 0.000 1.929 115 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 115 A C 1.769 179.361 177.584 0.013 0.000 1.176 115 A CA 1.012 53.057 52.037 0.014 0.000 0.628 115 A CB -0.151 18.860 19.000 0.018 0.000 0.816 115 A HN 0.243 nan 8.150 nan 0.000 0.444 116 Q N -0.720 119.087 119.800 0.012 0.000 2.444 116 Q HA 0.032 4.372 4.340 -0.000 0.000 0.206 116 Q C 1.789 177.794 176.000 0.009 0.000 0.948 116 Q CA 0.685 56.495 55.803 0.011 0.000 0.946 116 Q CB 0.093 28.838 28.738 0.011 0.000 1.027 116 Q HN 0.630 nan 8.270 nan 0.000 0.513 117 S N 0.435 116.140 115.700 0.009 0.000 2.427 117 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 117 S C 1.379 175.983 174.600 0.007 0.000 1.047 117 S CA 0.513 58.718 58.200 0.007 0.000 0.953 117 S CB 0.277 63.480 63.200 0.007 0.000 0.824 117 S HN 0.250 nan 8.310 nan 0.000 0.502 118 E N 1.041 121.246 120.200 0.008 0.000 2.347 118 E HA 0.026 4.375 4.350 -0.000 0.000 0.196 118 E C 1.695 178.300 176.600 0.009 0.000 1.008 118 E CA 0.294 56.699 56.400 0.008 0.000 0.852 118 E CB -0.114 29.591 29.700 0.009 0.000 0.783 118 E HN 0.372 nan 8.360 nan 0.000 0.505 119 L N -0.029 121.199 121.223 0.009 0.000 2.056 119 L HA -0.097 4.242 4.340 -0.000 0.000 0.207 119 L C 1.530 178.405 176.870 0.008 0.000 1.078 119 L CA 1.732 56.578 54.840 0.009 0.000 0.749 119 L CB -0.080 41.985 42.059 0.010 0.000 0.901 119 L HN 0.139 nan 8.230 nan 0.000 0.433 120 L N -0.774 120.454 121.223 0.007 0.000 2.558 120 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 120 L C 1.807 178.680 176.870 0.006 0.000 1.128 120 L CA 0.552 55.396 54.840 0.007 0.000 0.868 120 L CB -0.495 41.568 42.059 0.006 0.000 1.006 120 L HN 0.402 nan 8.230 nan 0.000 0.454 121 G N -0.500 108.304 108.800 0.006 0.000 3.502 121 G HA2 0.527 4.487 3.960 -0.000 0.000 0.267 121 G HA3 0.527 4.487 3.960 -0.000 0.000 0.267 121 G C 0.146 175.050 174.900 0.006 0.000 1.090 121 G CA 0.438 45.542 45.100 0.006 0.000 0.795 121 G HN 0.221 nan 8.290 nan 0.000 0.535 122 A N -0.512 122.311 122.820 0.006 0.000 2.408 122 A HA 0.758 5.078 4.320 -0.000 0.000 0.295 122 A C 0.426 178.014 177.584 0.006 0.000 1.040 122 A CA 0.217 52.258 52.037 0.006 0.000 0.707 122 A CB 1.512 20.516 19.000 0.007 0.000 1.235 122 A HN 0.620 nan 8.150 nan 0.000 0.418 123 A N 1.403 124.226 122.820 0.006 0.000 2.167 123 A HA 0.282 4.601 4.320 -0.000 0.000 0.208 123 A C 0.687 178.274 177.584 0.005 0.000 1.198 123 A CA 0.386 52.426 52.037 0.005 0.000 0.863 123 A CB -0.071 18.932 19.000 0.005 0.000 0.904 123 A HN 0.742 nan 8.150 nan 0.000 0.484 124 D N 0.723 121.126 120.400 0.005 0.000 2.493 124 D HA -0.038 4.602 4.640 -0.000 0.000 0.240 124 D C 0.872 177.175 176.300 0.006 0.000 1.142 124 D CA 0.337 54.340 54.000 0.005 0.000 0.872 124 D CB 0.741 41.544 40.800 0.005 0.000 1.173 124 D HN 0.484 nan 8.370 nan 0.000 0.467 125 E N 2.481 122.684 120.200 0.005 0.000 2.204 125 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 125 E C 1.556 178.160 176.600 0.006 0.000 0.990 125 E CA 0.951 57.354 56.400 0.006 0.000 0.821 125 E CB 0.175 29.878 29.700 0.005 0.000 0.750 125 E HN 0.565 nan 8.360 nan 0.000 0.477 126 A N -0.217 122.607 122.820 0.006 0.000 1.930 126 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 126 A C 2.255 179.844 177.584 0.007 0.000 1.176 126 A CA 1.414 53.455 52.037 0.006 0.000 0.632 126 A CB -0.398 18.605 19.000 0.005 0.000 0.819 126 A HN 0.238 nan 8.150 nan 0.000 0.445 127 T N -0.529 114.029 114.554 0.007 0.000 2.857 127 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 127 T C 2.040 176.745 174.700 0.009 0.000 1.048 127 T CA 1.072 63.177 62.100 0.008 0.000 1.139 127 T CB -0.183 68.689 68.868 0.007 0.000 0.874 127 T HN 0.413 nan 8.240 nan 0.000 0.455 128 R N 0.925 121.430 120.500 0.008 0.000 2.083 128 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 128 R C 2.812 179.118 176.300 0.011 0.000 1.137 128 R CA 1.467 57.573 56.100 0.009 0.000 0.951 128 R CB -0.506 29.799 30.300 0.009 0.000 0.851 128 R HN 0.396 nan 8.270 nan 0.000 0.434 129 A N 1.101 123.927 122.820 0.010 0.000 1.902 129 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 129 A C 1.875 179.466 177.584 0.013 0.000 1.181 129 A CA 1.411 53.455 52.037 0.011 0.000 0.623 129 A CB -0.354 18.652 19.000 0.010 0.000 0.818 129 A HN 0.353 nan 8.150 nan 0.000 0.443 130 E N -0.466 119.741 120.200 0.012 0.000 2.153 130 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 130 E C 1.736 178.345 176.600 0.015 0.000 0.988 130 E CA 1.015 57.423 56.400 0.013 0.000 0.811 130 E CB -0.143 29.564 29.700 0.011 0.000 0.746 130 E HN 0.582 nan 8.360 nan 0.000 0.466 131 I N 0.681 121.259 120.570 0.015 0.000 2.480 131 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 131 I C 2.183 178.311 176.117 0.018 0.000 1.124 131 I CA 1.082 62.392 61.300 0.016 0.000 1.444 131 I CB -1.016 36.992 38.000 0.013 0.000 1.098 131 I HN 0.108 nan 8.210 nan 0.000 0.428 132 Q N 0.599 120.409 119.800 0.017 0.000 2.167 132 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 132 Q C 2.392 178.406 176.000 0.023 0.000 0.970 132 Q CA 1.169 56.984 55.803 0.019 0.000 0.855 132 Q CB 0.062 28.810 28.738 0.017 0.000 0.911 132 Q HN 0.475 nan 8.270 nan 0.000 0.438 133 I N 0.067 120.650 120.570 0.023 0.000 2.315 133 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 133 I C 2.535 178.673 176.117 0.035 0.000 1.117 133 I CA 0.977 62.293 61.300 0.027 0.000 1.404 133 I CB -0.175 37.838 38.000 0.023 0.000 1.071 133 I HN 0.108 nan 8.210 nan 0.000 0.419 134 R N 1.191 121.711 120.500 0.032 0.000 2.115 134 R HA -0.119 4.220 4.340 -0.000 0.000 0.230 134 R C 2.280 178.604 176.300 0.040 0.000 1.111 134 R CA 1.266 57.389 56.100 0.037 0.000 0.976 134 R CB -0.129 30.189 30.300 0.030 0.000 0.870 134 R HN 0.310 nan 8.270 nan 0.000 0.445 135 I N 0.449 121.039 120.570 0.033 0.000 2.179 135 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 135 I C 2.493 178.635 176.117 0.042 0.000 1.088 135 I CA 1.467 62.787 61.300 0.033 0.000 1.357 135 I CB -0.391 37.624 38.000 0.026 0.000 1.051 135 I HN 0.339 nan 8.210 nan 0.000 0.409 136 E N 1.173 121.399 120.200 0.044 0.000 2.085 136 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 136 E C 2.254 178.901 176.600 0.078 0.000 0.994 136 E CA 1.391 57.823 56.400 0.052 0.000 0.801 136 E CB 0.005 29.731 29.700 0.043 0.000 0.743 136 E HN 0.505 nan 8.360 nan 0.000 0.453 137 A N 1.135 124.006 122.820 0.086 0.000 1.897 137 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 137 A C 1.895 179.570 177.584 0.152 0.000 1.181 137 A CA 1.274 53.393 52.037 0.136 0.000 0.620 137 A CB -0.371 18.700 19.000 0.118 0.000 0.821 137 A HN 0.236 nan 8.150 nan 0.000 0.443 138 N N -0.438 118.315 118.700 0.089 0.000 2.354 138 N HA -0.101 4.639 4.740 -0.000 0.000 0.179 138 N C 1.575 177.111 175.510 0.044 0.000 1.021 138 N CA 1.098 54.181 53.050 0.055 0.000 0.887 138 N CB -0.213 38.295 38.487 0.034 0.000 0.974 138 N HN 0.708 nan 8.380 nan 0.000 0.437 139 E N 0.474 120.707 120.200 0.055 0.000 2.347 139 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 139 E C 1.255 177.894 176.600 0.066 0.000 1.008 139 E CA 0.234 56.662 56.400 0.047 0.000 0.852 139 E CB 0.161 29.887 29.700 0.043 0.000 0.783 139 E HN 0.278 nan 8.360 nan 0.000 0.505 140 A N 0.118 123.008 122.820 0.116 0.000 2.218 140 A HA 0.098 4.418 4.320 -0.000 0.000 0.209 140 A C 1.723 179.398 177.584 0.152 0.000 1.168 140 A CA -0.017 52.133 52.037 0.189 0.000 0.804 140 A CB 0.014 19.188 19.000 0.290 0.000 0.834 140 A HN 0.207 nan 8.150 nan 0.000 0.482 141 L N -0.346 120.880 121.223 0.005 0.000 2.599 141 L HA 0.009 4.348 4.340 -0.000 0.000 0.230 141 L C 1.212 177.991 176.870 -0.151 0.000 1.141 141 L CA 0.216 54.926 54.840 -0.218 0.000 0.877 141 L CB 0.392 42.338 42.059 -0.189 0.000 1.009 141 L HN 0.268 nan 8.230 nan 0.000 0.447 142 V N -2.534 117.344 119.914 -0.059 0.000 3.645 142 V HA 0.039 4.159 4.120 -0.000 0.000 0.275 142 V C 1.900 177.983 176.094 -0.018 0.000 1.356 142 V CA 0.068 62.343 62.300 -0.041 0.000 1.051 142 V CB 0.000 31.811 31.823 -0.021 0.000 0.828 142 V HN 0.229 nan 8.190 nan 0.000 0.441 143 K N 1.331 121.736 120.400 0.009 0.000 2.515 143 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 143 K C 1.537 178.152 176.600 0.026 0.000 1.038 143 K CA 1.252 57.559 56.287 0.033 0.000 0.967 143 K CB 0.210 32.755 32.500 0.075 0.000 0.780 143 K HN 0.546 nan 8.250 nan 0.000 0.483 144 A N -0.084 122.734 122.820 -0.004 0.000 1.878 144 A HA 0.246 4.566 4.320 -0.000 0.000 0.201 144 A C 0.962 178.523 177.584 -0.039 0.000 1.684 144 A CA -0.286 51.744 52.037 -0.011 0.000 1.113 144 A CB 0.222 19.225 19.000 0.005 0.000 1.131 144 A HN 0.045 nan 8.150 nan 0.000 0.472 145 L N 0.000 121.182 121.223 -0.068 0.000 2.949 145 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 145 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 145 L CB 0.000 42.005 42.059 -0.091 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502