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 1jtt_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQLQASGGG SVQAGGSLRL ScAASGYTIG PYcMGWFRQA PGKEREGVAA DATA SEQUENCE INMGGGITYY ADSVKGRFTI SQDNAKNTVY LLMNSLEPED TAIYYcAADS DATA SEQUENCE TIYASYYEcG HGLSTGGYGY DSWGQGTQVT VSS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.180 176.300 -0.200 0.000 2.045 1 D CA 0.000 53.916 54.000 -0.140 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.087 0.000 0.688 2 V N 3.685 123.446 119.914 -0.255 0.000 2.583 2 V HA 0.476 4.600 4.120 0.006 0.000 0.287 2 V C 0.316 176.326 176.094 -0.139 0.000 1.051 2 V CA -0.015 62.090 62.300 -0.325 0.000 1.010 2 V CB 1.452 33.017 31.823 -0.431 0.000 0.988 2 V HN 0.574 nan 8.190 nan 0.000 0.478 3 Q N 4.355 124.103 119.800 -0.087 0.000 2.305 3 Q HA 0.622 4.966 4.340 0.006 0.000 0.271 3 Q C -2.000 174.010 176.000 0.017 0.000 1.046 3 Q CA -0.689 55.104 55.803 -0.018 0.000 0.798 3 Q CB 1.974 30.704 28.738 -0.014 0.000 1.286 3 Q HN 0.729 nan 8.270 nan 0.000 0.435 4 L N 3.420 124.660 121.223 0.027 0.000 2.313 4 L HA 0.521 4.865 4.340 0.006 0.000 0.283 4 L C -0.657 176.230 176.870 0.029 0.000 1.013 4 L CA -0.636 54.214 54.840 0.018 0.000 0.816 4 L CB 1.935 43.987 42.059 -0.013 0.000 1.236 4 L HN 0.628 nan 8.230 nan 0.000 0.419 5 Q N 2.886 122.699 119.800 0.022 0.000 2.325 5 Q HA 0.721 5.065 4.340 0.006 0.000 0.270 5 Q C -0.880 175.149 176.000 0.049 0.000 1.020 5 Q CA -0.553 55.274 55.803 0.040 0.000 0.785 5 Q CB 2.916 31.675 28.738 0.036 0.000 1.259 5 Q HN 0.748 nan 8.270 nan 0.000 0.452 6 A N 1.798 124.670 122.820 0.086 0.000 2.330 6 A HA 0.893 5.217 4.320 0.006 0.000 0.329 6 A C -0.406 177.252 177.584 0.124 0.000 1.135 6 A CA -0.435 51.691 52.037 0.148 0.000 0.817 6 A CB 1.527 20.686 19.000 0.265 0.000 1.269 6 A HN 0.749 nan 8.150 nan 0.000 0.469 7 S N -1.074 114.702 115.700 0.127 0.000 2.671 7 S HA 0.777 5.250 4.470 0.006 0.000 0.277 7 S C 0.390 175.019 174.600 0.049 0.000 1.165 7 S CA 0.235 58.480 58.200 0.075 0.000 0.822 7 S CB 1.067 64.302 63.200 0.059 0.000 1.150 7 S HN 2.652 nan 8.310 nan 0.000 0.479 8 G N -0.609 108.197 108.800 0.009 0.000 2.179 8 G HA2 0.040 4.004 3.960 0.006 0.000 0.220 8 G HA3 0.040 4.004 3.960 0.006 0.000 0.220 8 G C 0.696 175.545 174.900 -0.086 0.000 0.990 8 G CA 0.165 45.243 45.100 -0.036 0.000 0.646 8 G HN 1.496 nan 8.290 nan 0.000 0.517 9 G N -0.489 108.269 108.800 -0.069 0.000 2.653 9 G HA2 0.772 4.736 3.960 0.006 0.000 0.265 9 G HA3 0.772 4.736 3.960 0.006 0.000 0.265 9 G C 0.670 175.524 174.900 -0.076 0.000 1.237 9 G CA 0.980 46.021 45.100 -0.098 0.000 0.946 9 G HN 1.805 nan 8.290 nan 0.000 0.522 10 G N -1.558 107.197 108.800 -0.076 0.000 2.352 10 G HA2 0.533 4.497 3.960 0.006 0.000 0.283 10 G HA3 0.533 4.497 3.960 0.006 0.000 0.283 10 G C -0.440 174.429 174.900 -0.051 0.000 1.308 10 G CA 0.285 45.354 45.100 -0.052 0.000 0.892 10 G HN 1.694 nan 8.290 nan 0.000 0.504 11 S N -1.701 113.977 115.700 -0.036 0.000 2.621 11 S HA 0.899 5.373 4.470 0.006 0.000 0.302 11 S C -0.519 174.061 174.600 -0.033 0.000 1.093 11 S CA -0.126 58.057 58.200 -0.028 0.000 1.017 11 S CB 1.930 65.123 63.200 -0.012 0.000 1.077 11 S HN 2.269 nan 8.310 nan 0.000 0.517 12 V N 0.524 120.421 119.914 -0.027 0.000 3.242 12 V HA 0.439 4.563 4.120 0.006 0.000 0.298 12 V C -1.855 174.230 176.094 -0.014 0.000 1.352 12 V CA -0.763 61.520 62.300 -0.028 0.000 1.052 12 V CB 2.215 34.010 31.823 -0.047 0.000 1.101 12 V HN 1.043 nan 8.190 nan 0.000 0.446 13 Q N 2.257 122.050 119.800 -0.012 0.000 2.260 13 Q HA 0.624 4.968 4.340 0.006 0.000 0.242 13 Q C 0.283 176.283 176.000 0.000 0.000 0.932 13 Q CA 0.110 55.910 55.803 -0.004 0.000 0.891 13 Q CB 1.665 30.400 28.738 -0.004 0.000 1.222 13 Q HN 1.145 nan 8.270 nan 0.000 0.453 14 A N 0.505 123.330 122.820 0.008 0.000 2.561 14 A HA 0.344 4.668 4.320 0.006 0.000 0.234 14 A C 1.240 178.830 177.584 0.010 0.000 1.055 14 A CA 1.051 53.097 52.037 0.014 0.000 0.756 14 A CB -0.514 18.496 19.000 0.016 0.000 0.986 14 A HN 1.013 nan 8.150 nan 0.000 0.505 15 G N 1.059 109.868 108.800 0.014 0.000 2.253 15 G HA2 -0.034 3.930 3.960 0.006 0.000 0.251 15 G HA3 -0.034 3.930 3.960 0.006 0.000 0.251 15 G C 1.054 175.955 174.900 0.002 0.000 0.998 15 G CA 0.682 45.787 45.100 0.009 0.000 0.621 15 G HN 2.011 nan 8.290 nan 0.000 0.524 16 G N -0.382 108.415 108.800 -0.005 0.000 2.563 16 G HA2 0.620 4.584 3.960 0.006 0.000 0.283 16 G HA3 0.620 4.584 3.960 0.006 0.000 0.283 16 G C 0.010 174.891 174.900 -0.032 0.000 1.309 16 G CA 0.785 45.873 45.100 -0.020 0.000 1.022 16 G HN 1.024 nan 8.290 nan 0.000 0.501 17 S N -1.516 114.150 115.700 -0.056 0.000 2.599 17 S HA 0.764 5.238 4.470 0.006 0.000 0.294 17 S C -0.763 173.761 174.600 -0.126 0.000 1.094 17 S CA -0.476 57.668 58.200 -0.093 0.000 0.931 17 S CB 1.750 64.900 63.200 -0.083 0.000 1.093 17 S HN 0.474 nan 8.310 nan 0.000 0.488 18 L N 1.060 122.167 121.223 -0.193 0.000 2.469 18 L HA 0.628 4.972 4.340 0.006 0.000 0.256 18 L C -0.674 176.040 176.870 -0.261 0.000 1.006 18 L CA -0.666 54.044 54.840 -0.217 0.000 0.832 18 L CB 2.365 44.262 42.059 -0.269 0.000 1.421 18 L HN 0.485 nan 8.230 nan 0.000 0.410 19 R N 1.765 122.137 120.500 -0.214 0.000 2.513 19 R HA 0.640 4.983 4.340 0.006 0.000 0.301 19 R C -1.808 174.371 176.300 -0.200 0.000 0.968 19 R CA -0.736 55.246 56.100 -0.196 0.000 0.872 19 R CB 1.653 31.896 30.300 -0.094 0.000 1.177 19 R HN 0.332 nan 8.270 nan 0.000 0.444 20 L N 2.273 123.309 121.223 -0.312 0.000 2.331 20 L HA 0.538 4.882 4.340 0.006 0.000 0.275 20 L C -0.202 176.636 176.870 -0.054 0.000 1.022 20 L CA -0.109 54.541 54.840 -0.318 0.000 0.812 20 L CB 1.840 43.391 42.059 -0.845 0.000 1.257 20 L HN 0.797 nan 8.230 nan 0.000 0.435 21 S N 0.913 116.698 115.700 0.142 0.000 2.569 21 S HA 0.793 5.266 4.470 0.006 0.000 0.280 21 S C -1.029 173.717 174.600 0.244 0.000 1.111 21 S CA -0.799 57.495 58.200 0.156 0.000 0.887 21 S CB 1.765 65.018 63.200 0.089 0.000 1.095 21 S HN 0.750 nan 8.310 nan 0.000 0.476 22 c N 1.836 120.470 118.600 0.056 0.000 2.782 22 c HA 0.874 5.448 4.570 0.006 0.000 0.328 22 c C -0.506 173.514 174.090 -0.116 0.000 1.145 22 c CA 0.188 56.505 56.329 -0.021 0.000 1.358 22 c CB 0.393 42.776 42.510 -0.212 0.000 1.841 22 c HN 1.399 nan 8.230 nan 0.000 0.477 23 A N 3.955 126.739 122.820 -0.060 0.000 2.318 23 A HA 0.884 5.208 4.320 0.006 0.000 0.317 23 A C -0.204 177.375 177.584 -0.009 0.000 1.159 23 A CA 0.041 52.054 52.037 -0.040 0.000 0.799 23 A CB 1.095 20.091 19.000 -0.006 0.000 1.194 23 A HN 1.938 nan 8.150 nan 0.000 0.479 24 A N 2.044 124.871 122.820 0.012 0.000 2.301 24 A HA 0.766 5.090 4.320 0.006 0.000 0.312 24 A C 0.407 178.065 177.584 0.124 0.000 1.182 24 A CA 0.149 52.244 52.037 0.096 0.000 0.826 24 A CB 0.415 19.505 19.000 0.149 0.000 1.134 24 A HN 1.917 nan 8.150 nan 0.000 0.501 25 S N 0.805 116.567 115.700 0.103 0.000 2.599 25 S HA 0.776 5.250 4.470 0.006 0.000 0.294 25 S C 0.560 175.159 174.600 -0.001 0.000 1.094 25 S CA 0.091 58.329 58.200 0.064 0.000 0.931 25 S CB 1.521 64.737 63.200 0.026 0.000 1.093 25 S HN 2.564 nan 8.310 nan 0.000 0.488 26 G N -0.086 108.702 108.800 -0.020 0.000 2.176 26 G HA2 -0.194 3.770 3.960 0.006 0.000 0.232 26 G HA3 -0.194 3.770 3.960 0.006 0.000 0.232 26 G C -0.374 174.417 174.900 -0.180 0.000 0.986 26 G CA -0.000 45.026 45.100 -0.122 0.000 0.643 26 G HN 0.748 nan 8.290 nan 0.000 0.522 27 Y N 0.406 120.690 120.300 -0.026 0.000 2.419 27 Y HA 0.522 5.079 4.550 0.012 0.000 0.328 27 Y C 1.866 177.753 175.900 -0.021 0.000 1.162 27 Y CA 0.403 58.486 58.100 -0.028 0.000 1.174 27 Y CB 1.895 40.336 38.460 -0.031 0.000 1.228 27 Y HN 0.171 nan 8.280 nan 0.000 0.473 28 T N -2.470 112.185 114.554 0.168 0.000 2.978 28 T HA 0.117 4.470 4.350 0.006 0.000 0.248 28 T C 0.972 175.718 174.700 0.077 0.000 1.018 28 T CA 0.763 62.917 62.100 0.089 0.000 1.026 28 T CB -0.032 68.864 68.868 0.047 0.000 1.032 28 T HN 0.686 nan 8.240 nan 0.000 0.485 29 I N -1.631 118.994 120.570 0.091 0.000 4.398 29 I HA 0.546 4.720 4.170 0.006 0.000 0.310 29 I C 1.369 177.477 176.117 -0.015 0.000 1.232 29 I CA -0.573 60.749 61.300 0.036 0.000 1.312 29 I CB -0.411 37.607 38.000 0.030 0.000 1.347 29 I HN 0.188 nan 8.210 nan 0.000 0.454 30 G N 2.692 111.478 108.800 -0.022 0.000 2.508 30 G HA2 0.464 4.428 3.960 0.006 0.000 0.278 30 G HA3 0.464 4.428 3.960 0.006 0.000 0.278 30 G C -2.603 171.917 174.900 -0.633 0.000 1.389 30 G CA -0.862 44.089 45.100 -0.249 0.000 1.050 30 G HN 0.095 nan 8.290 nan 0.000 0.522 31 P HA 0.137 nan 4.420 nan 0.000 0.278 31 P C -0.462 176.700 177.300 -0.230 0.000 1.266 31 P CA -0.381 62.333 63.100 -0.643 0.000 0.807 31 P CB 1.406 32.707 31.700 -0.664 0.000 1.094 32 Y N 0.239 120.411 120.300 -0.213 0.000 2.269 32 Y HA 0.084 4.645 4.550 0.018 0.000 0.294 32 Y C 0.607 176.478 175.900 -0.048 0.000 1.120 32 Y CA 1.223 59.272 58.100 -0.086 0.000 1.159 32 Y CB 0.209 38.659 38.460 -0.017 0.000 1.024 32 Y HN 0.248 nan 8.280 nan 0.000 0.532 33 c N 1.309 119.982 118.600 0.122 0.000 2.707 33 c HA 0.695 5.269 4.570 0.006 0.000 0.313 33 c C -0.466 173.654 174.090 0.050 0.000 1.209 33 c CA -1.036 55.350 56.329 0.094 0.000 1.635 33 c CB 1.207 43.765 42.510 0.081 0.000 2.206 33 c HN 0.284 nan 8.230 nan 0.000 0.485 34 M N 1.544 121.204 119.600 0.101 0.000 2.501 34 M HA 0.696 5.180 4.480 0.006 0.000 0.293 34 M C -0.029 176.298 176.300 0.044 0.000 1.192 34 M CA 0.040 55.358 55.300 0.031 0.000 0.886 34 M CB 2.586 35.128 32.600 -0.097 0.000 1.710 34 M HN 0.976 nan 8.290 nan 0.000 0.457 35 G N 0.941 109.662 108.800 -0.131 0.000 2.645 35 G HA2 0.720 4.684 3.960 0.006 0.000 0.292 35 G HA3 0.720 4.684 3.960 0.006 0.000 0.292 35 G C -2.815 171.841 174.900 -0.407 0.000 1.415 35 G CA -0.603 44.374 45.100 -0.205 0.000 0.785 35 G HN 0.697 nan 8.290 nan 0.000 0.483 36 W N -0.550 120.709 121.300 -0.069 0.000 2.702 36 W HA 0.764 5.424 4.660 0.001 0.000 0.331 36 W C -1.068 175.395 176.519 -0.094 0.000 1.049 36 W CA -0.609 56.786 57.345 0.083 0.000 1.230 36 W CB 2.153 31.709 29.460 0.160 0.000 1.408 36 W HN 0.340 nan 8.180 nan 0.000 0.492 37 F N 1.616 121.784 119.950 0.363 0.000 2.631 37 F HA 0.721 5.252 4.527 0.007 0.000 0.328 37 F C 0.191 176.123 175.800 0.220 0.000 1.067 37 F CA -1.464 56.697 58.000 0.269 0.000 0.969 37 F CB 1.970 41.178 39.000 0.347 0.000 1.332 37 F HN 0.272 nan 8.300 nan 0.000 0.490 38 R N 0.655 121.297 120.500 0.236 0.000 2.734 38 R HA 0.658 5.002 4.340 0.006 0.000 0.271 38 R C -2.014 174.333 176.300 0.078 0.000 1.021 38 R CA -1.086 54.975 56.100 -0.065 0.000 0.893 38 R CB 2.314 32.129 30.300 -0.809 0.000 1.244 38 R HN 0.685 nan 8.270 nan 0.000 0.464 39 Q N 1.591 121.441 119.800 0.084 0.000 2.295 39 Q HA 0.519 4.863 4.340 0.006 0.000 0.259 39 Q C -1.425 174.618 176.000 0.071 0.000 0.966 39 Q CA -0.500 55.365 55.803 0.105 0.000 0.763 39 Q CB 2.231 31.081 28.738 0.186 0.000 1.283 39 Q HN 0.835 nan 8.270 nan 0.000 0.445 40 A N 4.448 127.296 122.820 0.047 0.000 2.296 40 A HA 0.612 4.935 4.320 0.006 0.000 0.264 40 A C -2.330 175.285 177.584 0.052 0.000 1.097 40 A CA -1.227 50.842 52.037 0.053 0.000 0.811 40 A CB -0.132 18.897 19.000 0.047 0.000 1.072 40 A HN 0.604 nan 8.150 nan 0.000 0.495 41 P HA 0.219 nan 4.420 nan 0.000 0.261 41 P C 0.912 178.230 177.300 0.031 0.000 1.183 41 P CA 2.029 65.153 63.100 0.041 0.000 0.761 41 P CB 0.405 32.128 31.700 0.038 0.000 0.785 42 G N 1.708 110.524 108.800 0.027 0.000 2.189 42 G HA2 -0.242 3.722 3.960 0.006 0.000 0.267 42 G HA3 -0.242 3.722 3.960 0.006 0.000 0.267 42 G C 0.313 175.222 174.900 0.015 0.000 0.975 42 G CA 0.157 45.268 45.100 0.018 0.000 0.644 42 G HN 0.462 nan 8.290 nan 0.000 0.537 43 K N 0.380 120.792 120.400 0.020 0.000 2.210 43 K HA 0.565 4.889 4.320 0.006 0.000 0.236 43 K C 0.474 177.080 176.600 0.009 0.000 1.016 43 K CA -0.770 55.527 56.287 0.016 0.000 0.913 43 K CB 0.728 33.242 32.500 0.023 0.000 1.141 43 K HN 0.226 nan 8.250 nan 0.000 0.462 44 E N 1.512 121.715 120.200 0.006 0.000 2.373 44 E HA 0.091 4.445 4.350 0.006 0.000 0.263 44 E C 0.217 176.821 176.600 0.007 0.000 1.073 44 E CA -0.304 56.092 56.400 -0.006 0.000 0.894 44 E CB 0.896 30.594 29.700 -0.003 0.000 1.008 44 E HN 0.301 nan 8.360 nan 0.000 0.420 45 R N 1.653 122.143 120.500 -0.017 0.000 2.590 45 R HA 0.029 4.373 4.340 0.006 0.000 0.274 45 R C 0.185 176.541 176.300 0.094 0.000 1.061 45 R CA 0.186 56.298 56.100 0.021 0.000 1.081 45 R CB 0.499 30.737 30.300 -0.103 0.000 0.984 45 R HN 0.642 nan 8.270 nan 0.000 0.448 46 E N 2.028 122.325 120.200 0.162 0.000 2.392 46 E HA 0.464 4.817 4.350 0.006 0.000 0.269 46 E C -0.762 175.977 176.600 0.232 0.000 0.924 46 E CA -1.345 55.158 56.400 0.171 0.000 0.784 46 E CB 1.382 31.128 29.700 0.078 0.000 1.292 46 E HN 0.623 nan 8.360 nan 0.000 0.447 47 G N -0.048 108.803 108.800 0.085 0.000 2.476 47 G HA2 0.396 4.360 3.960 0.006 0.000 0.269 47 G HA3 0.396 4.360 3.960 0.006 0.000 0.269 47 G C 0.134 174.926 174.900 -0.180 0.000 1.195 47 G CA -0.444 44.472 45.100 -0.307 0.000 0.843 47 G HN 0.310 nan 8.290 nan 0.000 0.545 48 V N 1.013 120.794 119.914 -0.221 0.000 2.948 48 V HA 0.624 4.748 4.120 0.006 0.000 0.234 48 V C 1.051 177.199 176.094 0.091 0.000 1.205 48 V CA 1.332 63.661 62.300 0.049 0.000 1.234 48 V CB -0.011 31.969 31.823 0.262 0.000 1.020 48 V HN 1.121 nan 8.190 nan 0.000 0.491 49 A N -0.751 122.082 122.820 0.021 0.000 2.605 49 A HA 0.921 5.245 4.320 0.006 0.000 0.294 49 A C -1.126 176.431 177.584 -0.045 0.000 1.062 49 A CA 0.187 52.225 52.037 0.001 0.000 0.682 49 A CB 1.507 20.623 19.000 0.193 0.000 1.278 49 A HN 0.940 nan 8.150 nan 0.000 0.410 50 A N 0.464 123.252 122.820 -0.052 0.000 2.594 50 A HA 0.937 5.261 4.320 0.006 0.000 0.291 50 A C -1.267 176.432 177.584 0.192 0.000 1.105 50 A CA -0.290 51.779 52.037 0.054 0.000 0.694 50 A CB 1.212 20.219 19.000 0.013 0.000 1.291 50 A HN 2.060 nan 8.150 nan 0.000 0.410 51 I N 0.365 121.067 120.570 0.220 0.000 2.722 51 I HA 0.325 4.499 4.170 0.006 0.000 0.292 51 I C -1.559 174.677 176.117 0.200 0.000 1.267 51 I CA -0.668 60.770 61.300 0.231 0.000 1.036 51 I CB 2.104 40.187 38.000 0.139 0.000 1.281 51 I HN 0.734 nan 8.210 nan 0.000 0.423 52 N N 7.442 126.274 118.700 0.220 0.000 2.470 52 N HA 0.333 5.077 4.740 0.006 0.000 0.268 52 N C -0.447 175.050 175.510 -0.022 0.000 1.136 52 N CA -0.225 52.869 53.050 0.073 0.000 0.961 52 N CB 0.625 39.165 38.487 0.088 0.000 1.067 52 N HN 0.391 nan 8.380 nan 0.000 0.468 53 M N 1.530 121.060 119.600 -0.116 0.000 2.243 53 M HA 0.193 4.677 4.480 0.006 0.000 0.341 53 M C 1.613 177.842 176.300 -0.118 0.000 1.130 53 M CA 0.376 55.615 55.300 -0.102 0.000 1.162 53 M CB 0.029 32.548 32.600 -0.135 0.000 1.497 53 M HN 0.824 nan 8.290 nan 0.000 0.456 54 G N 2.151 110.917 108.800 -0.057 0.000 5.219 54 G HA2 -0.281 3.683 3.960 0.006 0.000 0.267 54 G HA3 -0.281 3.683 3.960 0.006 0.000 0.267 54 G C 0.915 175.810 174.900 -0.008 0.000 1.495 54 G CA 0.562 45.638 45.100 -0.040 0.000 0.988 54 G HN 0.942 nan 8.290 nan 0.000 0.707 55 G N 0.325 109.126 108.800 0.001 0.000 2.408 55 G HA2 0.383 4.347 3.960 0.006 0.000 0.217 55 G HA3 0.383 4.347 3.960 0.006 0.000 0.217 55 G C 2.151 177.076 174.900 0.041 0.000 1.150 55 G CA 2.381 47.504 45.100 0.039 0.000 0.776 55 G HN 2.535 nan 8.290 nan 0.000 0.542 56 G N -0.602 108.224 108.800 0.044 0.000 2.157 56 G HA2 -0.245 3.719 3.960 0.006 0.000 0.248 56 G HA3 -0.245 3.719 3.960 0.006 0.000 0.248 56 G C 0.362 175.284 174.900 0.037 0.000 0.979 56 G CA 0.049 45.178 45.100 0.048 0.000 0.650 56 G HN 0.357 nan 8.290 nan 0.000 0.529 57 I N 2.393 122.987 120.570 0.041 0.000 2.618 57 I HA 0.256 4.430 4.170 0.006 0.000 0.284 57 I C 1.400 177.395 176.117 -0.202 0.000 1.146 57 I CA 0.937 62.189 61.300 -0.080 0.000 1.425 57 I CB 0.126 38.098 38.000 -0.046 0.000 1.383 57 I HN 0.389 nan 8.210 nan 0.000 0.562 58 T N 4.177 118.523 114.554 -0.346 0.000 2.945 58 T HA 0.696 5.050 4.350 0.006 0.000 0.286 58 T C -0.862 173.414 174.700 -0.708 0.000 1.025 58 T CA -0.635 61.256 62.100 -0.348 0.000 1.039 58 T CB 1.618 70.395 68.868 -0.152 0.000 1.068 58 T HN 0.297 nan 8.240 nan 0.000 0.497 59 Y N -0.379 119.696 120.300 -0.376 0.000 2.457 59 Y HA 0.620 5.175 4.550 0.008 0.000 0.343 59 Y C -1.129 174.447 175.900 -0.539 0.000 0.994 59 Y CA -1.342 56.594 58.100 -0.275 0.000 1.031 59 Y CB 1.791 40.176 38.460 -0.124 0.000 1.246 59 Y HN 0.695 nan 8.280 nan 0.000 0.449 60 Y N 0.521 120.916 120.300 0.157 0.000 2.512 60 Y HA 0.746 5.298 4.550 0.003 0.000 0.348 60 Y C 0.096 176.021 175.900 0.041 0.000 0.990 60 Y CA -1.556 56.596 58.100 0.086 0.000 1.033 60 Y CB 1.873 40.365 38.460 0.053 0.000 1.259 60 Y HN 0.758 nan 8.280 nan 0.000 0.461 61 A N 1.192 124.106 122.820 0.156 0.000 2.407 61 A HA 0.184 4.508 4.320 0.006 0.000 0.248 61 A C 0.695 178.311 177.584 0.054 0.000 1.082 61 A CA -0.319 51.757 52.037 0.066 0.000 0.785 61 A CB 0.178 19.188 19.000 0.017 0.000 1.020 61 A HN 0.886 nan 8.150 nan 0.000 0.489 62 D N 1.054 121.471 120.400 0.028 0.000 2.221 62 D HA -0.154 4.490 4.640 0.006 0.000 0.204 62 D C 2.242 178.515 176.300 -0.044 0.000 0.982 62 D CA 2.004 56.005 54.000 0.001 0.000 0.857 62 D CB -0.164 40.637 40.800 0.001 0.000 0.934 62 D HN 0.669 nan 8.370 nan 0.000 0.475 63 S N -0.215 115.450 115.700 -0.058 0.000 2.474 63 S HA -0.105 4.369 4.470 0.006 0.000 0.235 63 S C 1.836 176.306 174.600 -0.217 0.000 0.997 63 S CA 1.074 59.212 58.200 -0.103 0.000 0.949 63 S CB -0.183 62.970 63.200 -0.078 0.000 0.766 63 S HN 0.245 nan 8.310 nan 0.000 0.517 64 V N -3.249 116.504 119.914 -0.270 0.000 3.432 64 V HA 0.420 4.544 4.120 0.006 0.000 0.298 64 V C 0.170 176.037 176.094 -0.379 0.000 1.464 64 V CA -0.781 61.180 62.300 -0.564 0.000 1.046 64 V CB -0.525 30.682 31.823 -1.026 0.000 0.887 64 V HN 0.136 nan 8.190 nan 0.000 0.441 65 K N 1.885 122.158 120.400 -0.212 0.000 2.511 65 K HA 0.342 4.666 4.320 0.006 0.000 0.280 65 K C 1.364 177.835 176.600 -0.216 0.000 1.008 65 K CA 1.182 57.335 56.287 -0.223 0.000 1.050 65 K CB 0.404 32.841 32.500 -0.105 0.000 0.889 65 K HN 0.786 nan 8.250 nan 0.000 0.484 66 G N 3.043 111.686 108.800 -0.262 0.000 2.225 66 G HA2 -0.324 3.640 3.960 0.006 0.000 0.254 66 G HA3 -0.324 3.640 3.960 0.006 0.000 0.254 66 G C 0.910 175.745 174.900 -0.108 0.000 0.988 66 G CA 0.395 45.396 45.100 -0.164 0.000 0.625 66 G HN 0.684 nan 8.290 nan 0.000 0.527 67 R N -1.375 119.067 120.500 -0.097 0.000 2.225 67 R HA 0.376 4.720 4.340 0.006 0.000 0.194 67 R C 0.166 176.660 176.300 0.324 0.000 0.949 67 R CA 0.250 56.390 56.100 0.067 0.000 1.088 67 R CB 0.371 30.691 30.300 0.034 0.000 1.106 67 R HN 0.255 nan 8.270 nan 0.000 0.566 68 F N 0.952 120.830 119.950 -0.120 0.000 2.458 68 F HA 0.425 4.954 4.527 0.005 0.000 0.330 68 F C 0.160 175.915 175.800 -0.074 0.000 1.082 68 F CA -1.159 56.808 58.000 -0.055 0.000 0.995 68 F CB 1.944 40.977 39.000 0.055 0.000 1.170 68 F HN -0.294 nan 8.300 nan 0.000 0.478 69 T N 4.274 118.959 114.554 0.219 0.000 2.881 69 T HA 0.489 4.843 4.350 0.006 0.000 0.291 69 T C -0.588 174.297 174.700 0.309 0.000 0.990 69 T CA -0.402 61.851 62.100 0.254 0.000 0.976 69 T CB 1.585 70.521 68.868 0.113 0.000 0.970 69 T HN 0.503 nan 8.240 nan 0.000 0.438 70 I N 3.444 124.279 120.570 0.443 0.000 2.437 70 I HA 0.693 4.866 4.170 0.006 0.000 0.298 70 I C -0.125 176.151 176.117 0.264 0.000 0.984 70 I CA -0.082 61.408 61.300 0.317 0.000 1.214 70 I CB 0.939 39.103 38.000 0.273 0.000 1.365 70 I HN 0.810 nan 8.210 nan 0.000 0.469 71 S N 5.611 121.482 115.700 0.287 0.000 2.651 71 S HA 0.703 5.177 4.470 0.006 0.000 0.279 71 S C -1.164 173.632 174.600 0.327 0.000 1.148 71 S CA -0.862 57.488 58.200 0.251 0.000 0.837 71 S CB 2.011 65.322 63.200 0.185 0.000 1.138 71 S HN 0.727 nan 8.310 nan 0.000 0.478 72 Q N -0.164 119.790 119.800 0.256 0.000 2.544 72 Q HA 0.747 5.091 4.340 0.006 0.000 0.291 72 Q C -2.110 174.026 176.000 0.227 0.000 1.068 72 Q CA -0.825 55.118 55.803 0.234 0.000 0.785 72 Q CB 1.792 30.602 28.738 0.120 0.000 1.481 72 Q HN 0.534 nan 8.270 nan 0.000 0.430 73 D N 0.325 120.845 120.400 0.201 0.000 2.346 73 D HA 0.160 4.804 4.640 0.006 0.000 0.255 73 D C -0.301 176.048 176.300 0.081 0.000 1.276 73 D CA -0.356 53.738 54.000 0.156 0.000 0.941 73 D CB 1.072 42.008 40.800 0.226 0.000 1.199 73 D HN 0.731 nan 8.370 nan 0.000 0.537 74 N N 2.711 121.439 118.700 0.046 0.000 2.061 74 N HA -0.203 4.541 4.740 0.006 0.000 0.193 74 N C 1.716 177.228 175.510 0.003 0.000 1.030 74 N CA 2.261 55.315 53.050 0.007 0.000 0.856 74 N CB 0.083 38.569 38.487 -0.002 0.000 1.023 74 N HN 0.425 nan 8.380 nan 0.000 0.424 75 A N -0.115 122.715 122.820 0.018 0.000 1.972 75 A HA -0.083 4.241 4.320 0.006 0.000 0.219 75 A C 1.696 179.294 177.584 0.023 0.000 1.169 75 A CA 1.307 53.355 52.037 0.017 0.000 0.635 75 A CB -0.185 18.828 19.000 0.022 0.000 0.810 75 A HN 0.216 nan 8.150 nan 0.000 0.446 76 K N -0.456 119.965 120.400 0.035 0.000 2.372 76 K HA 0.090 4.413 4.320 0.006 0.000 0.200 76 K C -0.210 176.403 176.600 0.021 0.000 1.022 76 K CA -0.208 56.102 56.287 0.039 0.000 1.125 76 K CB 0.021 32.561 32.500 0.066 0.000 0.855 76 K HN 0.411 nan 8.250 nan 0.000 0.524 77 N N 2.285 120.984 118.700 -0.001 0.000 2.705 77 N HA -0.136 4.608 4.740 0.006 0.000 0.255 77 N C -0.800 174.681 175.510 -0.049 0.000 1.008 77 N CA 1.382 54.409 53.050 -0.038 0.000 0.742 77 N CB -1.183 37.286 38.487 -0.031 0.000 0.906 77 N HN 0.485 nan 8.380 nan 0.000 0.541 78 T N -3.984 110.542 114.554 -0.047 0.000 2.893 78 T HA 0.741 5.095 4.350 0.006 0.000 0.291 78 T C -0.205 174.379 174.700 -0.194 0.000 1.028 78 T CA -0.808 61.207 62.100 -0.141 0.000 0.995 78 T CB 2.877 71.660 68.868 -0.142 0.000 1.051 78 T HN -0.001 nan 8.240 nan 0.000 0.470 79 V N 2.396 122.121 119.914 -0.315 0.000 2.914 79 V HA 0.809 4.933 4.120 0.006 0.000 0.314 79 V C -2.031 173.905 176.094 -0.265 0.000 1.084 79 V CA -0.966 61.250 62.300 -0.140 0.000 0.963 79 V CB 1.909 33.714 31.823 -0.030 0.000 1.025 79 V HN 0.982 nan 8.190 nan 0.000 0.432 80 Y N 4.697 125.204 120.300 0.345 0.000 2.512 80 Y HA 0.748 5.299 4.550 0.003 0.000 0.348 80 Y C -0.615 175.389 175.900 0.174 0.000 0.990 80 Y CA -0.861 57.396 58.100 0.261 0.000 1.033 80 Y CB 2.150 40.677 38.460 0.111 0.000 1.259 80 Y HN 0.554 nan 8.280 nan 0.000 0.461 81 L N 4.018 125.215 121.223 -0.044 0.000 2.377 81 L HA 0.531 4.875 4.340 0.006 0.000 0.270 81 L C -1.715 174.961 176.870 -0.323 0.000 0.991 81 L CA -0.712 53.923 54.840 -0.342 0.000 0.851 81 L CB 1.120 42.518 42.059 -1.102 0.000 1.218 81 L HN 0.621 nan 8.230 nan 0.000 0.420 82 L N 5.867 126.988 121.223 -0.169 0.000 2.278 82 L HA 0.542 4.886 4.340 0.006 0.000 0.287 82 L C -0.732 175.946 176.870 -0.320 0.000 1.072 82 L CA 0.338 55.063 54.840 -0.191 0.000 0.819 82 L CB 0.752 42.764 42.059 -0.078 0.000 1.176 82 L HN 0.634 nan 8.230 nan 0.000 0.435 83 M N 5.532 124.849 119.600 -0.471 0.000 2.044 83 M HA 0.411 4.895 4.480 0.006 0.000 0.333 83 M C -0.641 175.512 176.300 -0.246 0.000 1.004 83 M CA -0.361 54.519 55.300 -0.699 0.000 0.954 83 M CB 0.939 32.858 32.600 -1.135 0.000 1.468 83 M HN 0.538 nan 8.290 nan 0.000 0.414 84 N N 0.628 119.320 118.700 -0.014 0.000 2.459 84 N HA 0.408 5.152 4.740 0.006 0.000 0.288 84 N C -0.183 175.394 175.510 0.111 0.000 1.186 84 N CA -0.297 52.771 53.050 0.030 0.000 0.917 84 N CB 1.696 40.200 38.487 0.027 0.000 1.219 84 N HN 0.644 nan 8.380 nan 0.000 0.525 85 S N -0.346 115.389 115.700 0.058 0.000 3.550 85 S HA -0.180 4.294 4.470 0.006 0.000 0.372 85 S C 0.253 174.912 174.600 0.097 0.000 0.966 85 S CA 0.166 58.402 58.200 0.060 0.000 1.229 85 S CB -1.674 61.554 63.200 0.048 0.000 0.917 85 S HN 0.388 nan 8.310 nan 0.000 0.496 86 L N 1.003 122.280 121.223 0.090 0.000 2.467 86 L HA 0.294 4.638 4.340 0.006 0.000 0.270 86 L C 0.854 177.771 176.870 0.079 0.000 1.205 86 L CA 0.344 55.254 54.840 0.117 0.000 0.828 86 L CB 0.319 42.413 42.059 0.057 0.000 1.101 86 L HN 0.282 nan 8.230 nan 0.000 0.479 87 E N 1.882 122.137 120.200 0.091 0.000 2.392 87 E HA 0.296 4.650 4.350 0.006 0.000 0.269 87 E C -1.957 174.684 176.600 0.068 0.000 0.924 87 E CA -1.944 54.492 56.400 0.061 0.000 0.784 87 E CB 1.514 31.242 29.700 0.046 0.000 1.292 87 E HN 0.160 nan 8.360 nan 0.000 0.447 88 P HA -0.169 nan 4.420 nan 0.000 0.216 88 P C 0.500 177.840 177.300 0.066 0.000 1.150 88 P CA 1.386 64.517 63.100 0.051 0.000 0.843 88 P CB 0.405 32.127 31.700 0.036 0.000 0.787 89 E N -0.826 119.411 120.200 0.061 0.000 2.333 89 E HA -0.140 4.214 4.350 0.006 0.000 0.198 89 E C 1.177 177.839 176.600 0.103 0.000 1.007 89 E CA 0.902 57.341 56.400 0.065 0.000 0.845 89 E CB -0.857 28.868 29.700 0.042 0.000 0.766 89 E HN 0.365 nan 8.360 nan 0.000 0.507 90 D N -0.142 120.346 120.400 0.147 0.000 2.340 90 D HA -0.002 4.642 4.640 0.006 0.000 0.220 90 D C -0.091 176.395 176.300 0.310 0.000 1.039 90 D CA 0.311 54.468 54.000 0.262 0.000 0.866 90 D CB 0.089 41.091 40.800 0.337 0.000 0.913 90 D HN 0.029 nan 8.370 nan 0.000 0.523 91 T N 1.464 116.136 114.554 0.196 0.000 2.902 91 T HA 0.429 4.783 4.350 0.006 0.000 0.301 91 T C 0.273 175.098 174.700 0.208 0.000 1.012 91 T CA 0.091 62.300 62.100 0.183 0.000 1.151 91 T CB 0.999 69.931 68.868 0.107 0.000 0.946 91 T HN 0.195 nan 8.240 nan 0.000 0.542 92 A N 3.325 126.305 122.820 0.268 0.000 2.441 92 A HA 0.509 4.833 4.320 0.006 0.000 0.295 92 A C -1.706 176.016 177.584 0.231 0.000 0.992 92 A CA -0.893 51.254 52.037 0.182 0.000 0.603 92 A CB 0.661 19.681 19.000 0.034 0.000 1.385 92 A HN 0.569 nan 8.150 nan 0.000 0.470 93 I N 1.260 121.893 120.570 0.105 0.000 2.342 93 I HA 0.350 4.524 4.170 0.006 0.000 0.291 93 I C -0.847 175.251 176.117 -0.031 0.000 1.010 93 I CA -0.032 61.287 61.300 0.031 0.000 1.308 93 I CB 0.047 38.002 38.000 -0.076 0.000 1.400 93 I HN 0.521 nan 8.210 nan 0.000 0.488 94 Y N 6.321 126.569 120.300 -0.088 0.000 2.342 94 Y HA 0.407 4.960 4.550 0.005 0.000 0.334 94 Y C -0.394 175.534 175.900 0.046 0.000 1.067 94 Y CA -0.400 57.764 58.100 0.107 0.000 1.128 94 Y CB 1.135 39.685 38.460 0.149 0.000 1.200 94 Y HN 0.321 nan 8.280 nan 0.000 0.464 95 Y N 1.374 121.988 120.300 0.523 0.000 2.376 95 Y HA 0.393 4.946 4.550 0.005 0.000 0.340 95 Y C -0.011 176.083 175.900 0.324 0.000 0.965 95 Y CA -1.015 57.355 58.100 0.450 0.000 1.078 95 Y CB 1.432 40.186 38.460 0.491 0.000 1.193 95 Y HN 0.647 nan 8.280 nan 0.000 0.452 96 c N 3.526 122.199 118.600 0.122 0.000 2.527 96 c HA 0.880 5.454 4.570 0.006 0.000 0.396 96 c C 0.198 174.112 174.090 -0.293 0.000 1.289 96 c CA -0.102 55.915 56.329 -0.520 0.000 2.047 96 c CB -1.419 40.775 42.510 -0.527 0.000 2.568 96 c HN 0.886 nan 8.230 nan 0.000 0.573 97 A N 4.040 126.589 122.820 -0.451 0.000 2.556 97 A HA 0.968 5.292 4.320 0.006 0.000 0.294 97 A C -0.877 176.571 177.584 -0.227 0.000 1.091 97 A CA -0.002 51.674 52.037 -0.602 0.000 0.704 97 A CB 1.437 19.686 19.000 -1.252 0.000 1.300 97 A HN 2.040 nan 8.150 nan 0.000 0.406 98 A N 0.548 123.274 122.820 -0.156 0.000 2.515 98 A HA 0.715 5.039 4.320 0.006 0.000 0.298 98 A C -1.773 175.719 177.584 -0.153 0.000 1.059 98 A CA -0.395 51.617 52.037 -0.042 0.000 0.698 98 A CB 1.560 20.528 19.000 -0.054 0.000 1.289 98 A HN 0.758 nan 8.150 nan 0.000 0.404 99 D N 1.082 121.305 120.400 -0.295 0.000 2.381 99 D HA 0.461 5.105 4.640 0.006 0.000 0.235 99 D C 0.420 176.618 176.300 -0.170 0.000 1.068 99 D CA -0.108 53.672 54.000 -0.366 0.000 0.832 99 D CB 1.617 42.110 40.800 -0.512 0.000 1.101 99 D HN 0.229 nan 8.370 nan 0.000 0.515 100 S N 1.548 117.185 115.700 -0.106 0.000 2.558 100 S HA 0.030 4.504 4.470 0.006 0.000 0.217 100 S C 0.778 175.296 174.600 -0.137 0.000 0.975 100 S CA -0.081 58.130 58.200 0.019 0.000 0.912 100 S CB 0.243 63.536 63.200 0.154 0.000 0.776 100 S HN 0.488 nan 8.310 nan 0.000 0.526 101 T N 4.053 118.391 114.554 -0.360 0.000 2.834 101 T HA 0.193 4.547 4.350 0.006 0.000 0.298 101 T C 0.049 174.336 174.700 -0.689 0.000 0.966 101 T CA 0.107 61.828 62.100 -0.632 0.000 1.141 101 T CB 0.214 68.412 68.868 -1.117 0.000 0.905 101 T HN 0.052 nan 8.240 nan 0.000 0.535 102 I N 4.845 125.157 120.570 -0.430 0.000 2.269 102 I HA 0.195 4.368 4.170 0.006 0.000 0.293 102 I C 0.141 176.047 176.117 -0.350 0.000 1.106 102 I CA -0.936 60.252 61.300 -0.188 0.000 1.248 102 I CB -0.929 37.059 38.000 -0.020 0.000 1.444 102 I HN 0.599 nan 8.210 nan 0.000 0.497 103 Y N 3.513 123.538 120.300 -0.459 0.000 2.578 103 Y HA 0.105 4.657 4.550 0.004 0.000 0.339 103 Y C 1.587 177.426 175.900 -0.101 0.000 1.231 103 Y CA 0.404 58.268 58.100 -0.393 0.000 1.461 103 Y CB 0.610 38.672 38.460 -0.664 0.000 1.323 103 Y HN 0.650 nan 8.280 nan 0.000 0.590 104 A N 1.655 124.526 122.820 0.086 0.000 1.855 104 A HA 0.009 4.333 4.320 0.006 0.000 0.213 104 A C 1.148 178.818 177.584 0.144 0.000 1.195 104 A CA 1.121 53.213 52.037 0.092 0.000 0.610 104 A CB -0.843 18.190 19.000 0.055 0.000 0.837 104 A HN 0.657 nan 8.150 nan 0.000 0.444 105 S N -2.370 113.419 115.700 0.150 0.000 2.730 105 S HA 0.519 4.993 4.470 0.006 0.000 0.284 105 S C -0.297 174.453 174.600 0.251 0.000 1.153 105 S CA -0.687 57.619 58.200 0.177 0.000 0.995 105 S CB 0.353 63.630 63.200 0.129 0.000 1.058 105 S HN 0.372 nan 8.310 nan 0.000 0.552 106 Y N 1.253 121.637 120.300 0.141 0.000 2.712 106 Y HA 0.259 4.810 4.550 0.002 0.000 0.333 106 Y C -0.606 175.379 175.900 0.142 0.000 1.225 106 Y CA 0.148 58.360 58.100 0.187 0.000 1.499 106 Y CB 0.071 38.607 38.460 0.126 0.000 1.288 106 Y HN 0.689 nan 8.280 nan 0.000 0.575 107 Y N 5.149 125.106 120.300 -0.571 0.000 2.361 107 Y HA 0.364 4.917 4.550 0.004 0.000 0.337 107 Y C -0.893 174.635 175.900 -0.620 0.000 0.965 107 Y CA -1.197 56.503 58.100 -0.667 0.000 1.091 107 Y CB 1.076 38.798 38.460 -1.231 0.000 1.182 107 Y HN 0.633 nan 8.280 nan 0.000 0.450 108 E N 5.023 124.636 120.200 -0.977 0.000 2.152 108 E HA 0.150 4.504 4.350 0.006 0.000 0.285 108 E C 0.071 176.125 176.600 -0.910 0.000 1.043 108 E CA -0.284 55.730 56.400 -0.644 0.000 0.839 108 E CB 0.708 30.236 29.700 -0.287 0.000 1.069 108 E HN 0.828 nan 8.360 nan 0.000 0.399 109 c N 2.821 121.027 118.600 -0.656 0.000 2.430 109 c HA -0.066 4.508 4.570 0.006 0.000 0.288 109 c C 2.257 175.998 174.090 -0.581 0.000 1.448 109 c CA 0.866 56.962 56.329 -0.389 0.000 1.784 109 c CB -1.056 41.449 42.510 -0.009 0.000 1.776 109 c HN 0.961 nan 8.230 nan 0.000 0.547 110 G N -1.173 106.751 108.800 -1.460 0.000 2.534 110 G HA2 -0.174 3.790 3.960 0.006 0.000 0.217 110 G HA3 -0.174 3.790 3.960 0.006 0.000 0.217 110 G C 1.372 176.113 174.900 -0.266 0.000 1.128 110 G CA 0.449 45.075 45.100 -0.791 0.000 0.784 110 G HN 0.733 nan 8.290 nan 0.000 0.542 111 H N 1.148 120.007 119.070 -0.352 0.000 2.319 111 H HA -0.137 4.423 4.556 0.006 0.000 0.297 111 H C 2.666 178.053 175.328 0.097 0.000 1.097 111 H CA 1.673 57.635 56.048 -0.142 0.000 1.285 111 H CB -0.337 29.271 29.762 -0.257 0.000 1.368 111 H HN 0.328 nan 8.280 nan 0.000 0.495 112 G N 0.755 109.710 108.800 0.257 0.000 2.471 112 G HA2 -0.142 3.822 3.960 0.006 0.000 0.219 112 G HA3 -0.142 3.822 3.960 0.006 0.000 0.219 112 G C 2.025 177.112 174.900 0.313 0.000 1.125 112 G CA 0.274 45.635 45.100 0.434 0.000 0.775 112 G HN 0.338 nan 8.290 nan 0.000 0.548 113 L N 1.325 122.603 121.223 0.093 0.000 2.081 113 L HA -0.135 4.209 4.340 0.006 0.000 0.212 113 L C 2.845 179.736 176.870 0.034 0.000 1.080 113 L CA 1.780 56.573 54.840 -0.079 0.000 0.754 113 L CB -0.208 41.749 42.059 -0.170 0.000 0.893 113 L HN 0.472 nan 8.230 nan 0.000 0.433 114 S N -3.267 112.444 115.700 0.018 0.000 2.559 114 S HA 0.013 4.487 4.470 0.006 0.000 0.226 114 S C 1.106 175.714 174.600 0.013 0.000 1.000 114 S CA 0.122 58.332 58.200 0.017 0.000 0.948 114 S CB 0.025 63.217 63.200 -0.013 0.000 0.870 114 S HN 0.400 nan 8.310 nan 0.000 0.497 115 T N -0.952 113.608 114.554 0.010 0.000 3.221 115 T HA 0.570 4.924 4.350 0.006 0.000 0.246 115 T C 1.115 175.894 174.700 0.132 0.000 0.952 115 T CA 0.051 62.157 62.100 0.010 0.000 0.994 115 T CB -0.388 68.404 68.868 -0.127 0.000 1.127 115 T HN 0.942 nan 8.240 nan 0.000 0.549 116 G N 0.690 109.576 108.800 0.143 0.000 2.341 116 G HA2 0.067 4.031 3.960 0.006 0.000 0.292 116 G HA3 0.067 4.031 3.960 0.006 0.000 0.292 116 G C 1.127 176.128 174.900 0.168 0.000 1.021 116 G CA 0.166 45.348 45.100 0.137 0.000 0.905 116 G HN 1.955 nan 8.290 nan 0.000 0.508 117 G N -1.869 107.125 108.800 0.324 0.000 2.153 117 G HA2 -0.221 3.743 3.960 0.006 0.000 0.252 117 G HA3 -0.221 3.743 3.960 0.006 0.000 0.252 117 G C 0.464 175.619 174.900 0.425 0.000 0.994 117 G CA 0.681 45.964 45.100 0.306 0.000 0.698 117 G HN 2.021 nan 8.290 nan 0.000 0.521 118 Y N 0.705 121.174 120.300 0.282 0.000 2.881 118 Y HA 0.274 4.827 4.550 0.006 0.000 0.335 118 Y C 1.709 177.796 175.900 0.312 0.000 1.263 118 Y CA 1.892 60.140 58.100 0.246 0.000 1.572 118 Y CB 0.317 38.892 38.460 0.193 0.000 1.237 118 Y HN 1.312 nan 8.280 nan 0.000 0.568 119 G N 3.726 112.210 108.800 -0.527 0.000 2.299 119 G HA2 -0.338 3.626 3.960 0.006 0.000 0.237 119 G HA3 -0.338 3.626 3.960 0.006 0.000 0.237 119 G C -0.217 174.526 174.900 -0.262 0.000 1.027 119 G CA 0.074 44.965 45.100 -0.348 0.000 0.619 119 G HN 0.631 nan 8.290 nan 0.000 0.513 120 Y N 2.791 123.064 120.300 -0.045 0.000 2.613 120 Y HA 0.397 4.949 4.550 0.004 0.000 0.354 120 Y C 1.502 177.364 175.900 -0.063 0.000 1.063 120 Y CA 0.180 58.197 58.100 -0.138 0.000 1.384 120 Y CB 0.527 38.790 38.460 -0.329 0.000 1.199 120 Y HN 0.468 nan 8.280 nan 0.000 0.517 121 D N -1.363 119.009 120.400 -0.047 0.000 2.348 121 D HA 0.030 4.674 4.640 0.006 0.000 0.211 121 D C -0.040 176.296 176.300 0.060 0.000 0.998 121 D CA 0.223 54.245 54.000 0.036 0.000 0.873 121 D CB 0.336 41.107 40.800 -0.049 0.000 0.925 121 D HN 0.167 nan 8.370 nan 0.000 0.524 122 S N -0.691 114.926 115.700 -0.138 0.000 2.513 122 S HA 0.578 5.052 4.470 0.006 0.000 0.299 122 S C -1.454 172.882 174.600 -0.441 0.000 1.087 122 S CA -0.893 57.245 58.200 -0.103 0.000 1.012 122 S CB 1.027 64.206 63.200 -0.037 0.000 1.044 122 S HN 0.242 nan 8.310 nan 0.000 0.485 123 W N 0.510 121.808 121.300 -0.003 0.000 3.022 123 W HA 0.636 5.302 4.660 0.011 0.000 0.335 123 W C 0.464 177.016 176.519 0.055 0.000 1.133 123 W CA -0.683 56.664 57.345 0.003 0.000 1.219 123 W CB 1.185 30.603 29.460 -0.071 0.000 1.409 123 W HN 0.866 nan 8.180 nan 0.000 0.507 124 G N 0.894 109.879 108.800 0.308 0.000 2.616 124 G HA2 0.102 4.065 3.960 0.006 0.000 0.268 124 G HA3 0.102 4.065 3.960 0.006 0.000 0.268 124 G C 0.398 175.517 174.900 0.366 0.000 1.213 124 G CA -0.254 44.998 45.100 0.253 0.000 0.926 124 G HN 0.486 nan 8.290 nan 0.000 0.523 125 Q N -0.489 119.457 119.800 0.243 0.000 2.297 125 Q HA 0.135 4.479 4.340 0.006 0.000 0.204 125 Q C 1.080 177.209 176.000 0.216 0.000 0.962 125 Q CA 1.166 57.107 55.803 0.230 0.000 0.879 125 Q CB -0.061 28.755 28.738 0.130 0.000 0.947 125 Q HN 1.176 nan 8.270 nan 0.000 0.462 126 G N 0.079 108.909 108.800 0.050 0.000 2.885 126 G HA2 -0.118 3.845 3.960 0.006 0.000 0.685 126 G HA3 -0.118 3.845 3.960 0.006 0.000 0.685 126 G C -0.865 173.949 174.900 -0.143 0.000 1.216 126 G CA -0.367 44.489 45.100 -0.406 0.000 0.790 126 G HN 0.034 nan 8.290 nan 0.000 0.631 127 T N 1.953 116.451 114.554 -0.092 0.000 2.812 127 T HA 0.539 4.893 4.350 0.006 0.000 0.282 127 T C 0.185 174.910 174.700 0.042 0.000 0.990 127 T CA -0.400 61.713 62.100 0.020 0.000 0.960 127 T CB 1.727 70.650 68.868 0.093 0.000 0.948 127 T HN 0.840 nan 8.240 nan 0.000 0.438 128 Q N 2.627 122.443 119.800 0.027 0.000 2.313 128 Q HA 0.465 4.809 4.340 0.006 0.000 0.266 128 Q C -1.171 174.845 176.000 0.028 0.000 0.989 128 Q CA -0.051 55.782 55.803 0.049 0.000 0.890 128 Q CB 0.545 29.301 28.738 0.031 0.000 1.200 128 Q HN 0.465 nan 8.270 nan 0.000 0.396 129 V N 4.215 124.170 119.914 0.068 0.000 2.531 129 V HA 0.539 4.663 4.120 0.006 0.000 0.301 129 V C -0.764 175.358 176.094 0.046 0.000 1.034 129 V CA -0.641 61.643 62.300 -0.027 0.000 0.865 129 V CB 2.297 33.976 31.823 -0.240 0.000 0.995 129 V HN 0.904 nan 8.190 nan 0.000 0.424 130 T N 4.175 118.735 114.554 0.010 0.000 2.881 130 T HA 0.563 4.917 4.350 0.006 0.000 0.291 130 T C -0.668 174.041 174.700 0.016 0.000 0.990 130 T CA -0.421 61.697 62.100 0.030 0.000 0.976 130 T CB 1.674 70.555 68.868 0.023 0.000 0.970 130 T HN 0.309 nan 8.240 nan 0.000 0.438 131 V N 3.321 123.255 119.914 0.033 0.000 2.357 131 V HA 0.390 4.513 4.120 0.006 0.000 0.284 131 V C 0.428 176.537 176.094 0.025 0.000 1.018 131 V CA -0.823 61.492 62.300 0.024 0.000 0.841 131 V CB 1.604 33.452 31.823 0.041 0.000 0.991 131 V HN 0.997 nan 8.190 nan 0.000 0.437 132 S N 3.129 118.838 115.700 0.015 0.000 2.579 132 S HA 0.293 4.767 4.470 0.006 0.000 0.275 132 S C 0.662 175.271 174.600 0.016 0.000 1.345 132 S CA -0.419 57.789 58.200 0.014 0.000 1.031 132 S CB 0.865 64.070 63.200 0.008 0.000 0.892 132 S HN 0.782 nan 8.310 nan 0.000 0.529 133 S N 0.000 115.709 115.700 0.015 0.000 2.498 133 S HA 0.000 4.474 4.470 0.006 0.000 0.327 133 S CA 0.000 58.209 58.200 0.015 0.000 1.107 133 S CB 0.000 63.209 63.200 0.014 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517