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 1yit_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 R N 0.523 121.062 120.500 0.066 0.000 2.811 2 R HA 0.359 4.699 4.340 0.000 0.000 0.265 2 R C 0.758 177.134 176.300 0.126 0.000 1.026 2 R CA 0.815 56.956 56.100 0.069 0.000 1.142 2 R CB 0.277 30.601 30.300 0.041 0.000 1.027 2 R HN 0.929 nan 8.270 nan 0.000 0.465 3 S N 0.377 116.157 115.700 0.132 0.000 2.687 3 S HA 0.387 4.857 4.470 0.000 0.000 0.283 3 S C 1.041 175.752 174.600 0.186 0.000 1.170 3 S CA -0.395 57.892 58.200 0.145 0.000 1.008 3 S CB 1.885 65.221 63.200 0.227 0.000 1.026 3 S HN 0.658 nan 8.310 nan 0.000 0.541 4 A N 0.856 123.668 122.820 -0.014 0.000 1.877 4 A HA 0.012 4.332 4.320 0.000 0.000 0.216 4 A C 1.807 179.445 177.584 0.090 0.000 1.186 4 A CA 1.473 53.484 52.037 -0.043 0.000 0.620 4 A CB -1.614 17.199 19.000 -0.311 0.000 0.822 4 A HN 0.933 nan 8.150 nan 0.000 0.443 5 Y N 1.393 121.776 120.300 0.138 0.000 2.069 5 Y HA -0.312 4.238 4.550 0.000 0.000 0.278 5 Y C 3.112 179.076 175.900 0.106 0.000 1.175 5 Y CA 1.779 59.938 58.100 0.098 0.000 1.134 5 Y CB -0.757 37.733 38.460 0.050 0.000 0.965 5 Y HN 0.492 nan 8.280 nan 0.000 0.498 6 S N -0.428 115.421 115.700 0.248 0.000 2.428 6 S HA -0.320 4.150 4.470 0.000 0.000 0.240 6 S C 1.565 176.156 174.600 -0.015 0.000 1.036 6 S CA 1.780 60.019 58.200 0.065 0.000 1.009 6 S CB -1.088 62.084 63.200 -0.045 0.000 0.803 6 S HN 0.544 nan 8.310 nan 0.000 0.486 7 Y N 1.323 121.667 120.300 0.073 0.000 2.286 7 Y HA 0.259 4.809 4.550 0.000 0.000 0.293 7 Y C 2.367 178.325 175.900 0.096 0.000 1.124 7 Y CA 0.578 58.715 58.100 0.062 0.000 1.178 7 Y CB -0.376 38.104 38.460 0.033 0.000 1.010 7 Y HN 0.235 nan 8.280 nan 0.000 0.536 8 I N -0.090 120.646 120.570 0.276 0.000 2.127 8 I HA -0.353 3.817 4.170 0.000 0.000 0.241 8 I C 2.658 178.944 176.117 0.280 0.000 1.075 8 I CA 1.655 63.115 61.300 0.266 0.000 1.334 8 I CB -0.440 37.685 38.000 0.208 0.000 1.040 8 I HN 0.122 nan 8.210 nan 0.000 0.405 9 R N 1.035 121.641 120.500 0.177 0.000 2.083 9 R HA -0.260 4.080 4.340 0.000 0.000 0.237 9 R C 2.188 178.575 176.300 0.145 0.000 1.137 9 R CA 2.250 58.429 56.100 0.132 0.000 0.951 9 R CB -0.439 29.898 30.300 0.061 0.000 0.851 9 R HN 0.361 nan 8.270 nan 0.000 0.434 10 D N -0.257 120.195 120.400 0.087 0.000 2.178 10 D HA -0.127 4.513 4.640 0.000 0.000 0.201 10 D C 1.507 177.853 176.300 0.076 0.000 0.980 10 D CA 1.271 55.298 54.000 0.045 0.000 0.842 10 D CB 0.124 40.898 40.800 -0.042 0.000 0.948 10 D HN 0.439 nan 8.370 nan 0.000 0.472 11 A N -0.380 122.512 122.820 0.120 0.000 1.968 11 A HA -0.117 4.203 4.320 0.000 0.000 0.217 11 A C 1.735 179.308 177.584 -0.017 0.000 1.169 11 A CA 0.520 52.588 52.037 0.052 0.000 0.638 11 A CB -1.053 17.986 19.000 0.065 0.000 0.812 11 A HN 0.322 nan 8.150 nan 0.000 0.446 12 W N 0.774 122.090 121.300 0.026 0.000 3.180 12 W HA 0.162 4.822 4.660 -0.000 0.000 0.254 12 W C 1.617 178.151 176.519 0.025 0.000 1.318 12 W CA 0.465 57.827 57.345 0.028 0.000 1.608 12 W CB 0.145 29.619 29.460 0.023 0.000 1.124 12 W HN 0.461 nan 8.180 nan 0.000 0.694 13 E N -0.123 120.173 120.200 0.160 0.000 2.358 13 E HA -0.051 4.299 4.350 0.000 0.000 0.195 13 E C 0.288 176.924 176.600 0.060 0.000 1.010 13 E CA 0.634 57.098 56.400 0.106 0.000 0.856 13 E CB -0.028 29.711 29.700 0.066 0.000 0.795 13 E HN 0.159 nan 8.360 nan 0.000 0.504 14 N N 0.674 119.381 118.700 0.011 0.000 2.711 14 N HA 0.080 4.820 4.740 0.000 0.000 0.263 14 N C -2.292 173.146 175.510 -0.119 0.000 1.667 14 N CA -0.759 52.272 53.050 -0.032 0.000 0.785 14 N CB 1.315 39.783 38.487 -0.032 0.000 1.231 14 N HN 0.025 nan 8.380 nan 0.000 0.503 15 P HA -0.057 nan 4.420 nan 0.000 0.234 15 P C 1.044 178.213 177.300 -0.218 0.000 1.162 15 P CA 0.799 63.687 63.100 -0.353 0.000 0.759 15 P CB 0.156 31.655 31.700 -0.335 0.000 0.813 16 G N -1.320 107.410 108.800 -0.117 0.000 3.020 16 G HA2 0.049 4.009 3.960 0.000 0.000 0.217 16 G HA3 0.049 4.009 3.960 0.000 0.000 0.217 16 G C 0.154 175.008 174.900 -0.076 0.000 1.144 16 G CA -0.051 45.004 45.100 -0.074 0.000 0.760 16 G HN 0.205 nan 8.290 nan 0.000 0.548 17 D N -0.402 119.944 120.400 -0.090 0.000 2.414 17 D HA 0.510 5.150 4.640 0.000 0.000 0.241 17 D C 0.972 177.216 176.300 -0.093 0.000 1.008 17 D CA 0.480 54.434 54.000 -0.077 0.000 1.001 17 D CB 1.573 42.339 40.800 -0.056 0.000 1.277 17 D HN 0.269 nan 8.370 nan 0.000 0.538 18 G N 0.384 109.138 108.800 -0.075 0.000 2.641 18 G HA2 -0.335 3.626 3.960 0.000 0.000 0.254 18 G HA3 -0.335 3.626 3.960 0.000 0.000 0.254 18 G C 0.785 175.635 174.900 -0.084 0.000 1.315 18 G CA 0.441 45.499 45.100 -0.071 0.000 0.907 18 G HN 0.545 nan 8.290 nan 0.000 0.572 19 Q N -1.036 118.721 119.800 -0.071 0.000 2.096 19 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 19 Q C 2.798 178.740 176.000 -0.097 0.000 0.982 19 Q CA 1.694 57.456 55.803 -0.069 0.000 0.850 19 Q CB -0.183 28.528 28.738 -0.045 0.000 0.901 19 Q HN 0.538 nan 8.270 nan 0.000 0.422 20 L N 0.876 122.013 121.223 -0.144 0.000 2.081 20 L HA -0.199 4.141 4.340 0.000 0.000 0.212 20 L C 2.110 178.843 176.870 -0.228 0.000 1.080 20 L CA 2.081 56.774 54.840 -0.245 0.000 0.754 20 L CB -0.894 40.901 42.059 -0.440 0.000 0.893 20 L HN 0.146 nan 8.230 nan 0.000 0.433 21 A N -0.786 121.931 122.820 -0.171 0.000 1.845 21 A HA -0.275 4.045 4.320 0.000 0.000 0.215 21 A C 2.337 179.885 177.584 -0.060 0.000 1.195 21 A CA 1.740 53.705 52.037 -0.120 0.000 0.616 21 A CB -0.843 18.097 19.000 -0.100 0.000 0.832 21 A HN 0.593 nan 8.150 nan 0.000 0.443 22 E N -0.351 119.810 120.200 -0.066 0.000 2.118 22 E HA -0.197 4.153 4.350 0.000 0.000 0.195 22 E C 1.990 178.608 176.600 0.031 0.000 0.992 22 E CA 1.122 57.505 56.400 -0.029 0.000 0.804 22 E CB -0.205 29.456 29.700 -0.065 0.000 0.741 22 E HN 0.604 nan 8.360 nan 0.000 0.458 23 L N 0.541 121.741 121.223 -0.037 0.000 2.017 23 L HA -0.244 4.096 4.340 0.000 0.000 0.208 23 L C 2.806 179.605 176.870 -0.118 0.000 1.073 23 L CA 1.263 56.067 54.840 -0.060 0.000 0.745 23 L CB -0.273 41.742 42.059 -0.073 0.000 0.894 23 L HN 0.260 nan 8.230 nan 0.000 0.432 24 Q N -1.173 118.543 119.800 -0.141 0.000 2.050 24 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 24 Q C 1.839 177.733 176.000 -0.176 0.000 0.980 24 Q CA 1.978 57.647 55.803 -0.223 0.000 0.840 24 Q CB -0.681 27.960 28.738 -0.161 0.000 0.898 24 Q HN 0.619 nan 8.270 nan 0.000 0.424 25 W N 2.002 123.182 121.300 -0.201 0.000 2.341 25 W HA -0.244 4.416 4.660 -0.000 0.000 0.283 25 W C 1.859 178.270 176.519 -0.179 0.000 1.215 25 W CA 1.813 59.067 57.345 -0.153 0.000 1.211 25 W CB 0.120 29.515 29.460 -0.107 0.000 1.131 25 W HN 0.242 nan 8.180 nan 0.000 0.552 26 Q N -0.685 119.068 119.800 -0.078 0.000 2.084 26 Q HA -0.059 4.281 4.340 0.000 0.000 0.194 26 Q C 2.359 178.115 176.000 -0.407 0.000 0.969 26 Q CA 1.152 56.824 55.803 -0.219 0.000 0.829 26 Q CB -0.382 28.333 28.738 -0.039 0.000 0.904 26 Q HN 0.186 nan 8.270 nan 0.000 0.464 27 R N 0.837 121.033 120.500 -0.507 0.000 2.096 27 R HA -0.208 4.132 4.340 0.000 0.000 0.240 27 R C 2.292 177.896 176.300 -1.159 0.000 1.139 27 R CA 1.717 57.306 56.100 -0.852 0.000 0.952 27 R CB -0.270 29.315 30.300 -1.191 0.000 0.854 27 R HN 0.334 nan 8.270 nan 0.000 0.436 28 Q N 0.420 119.562 119.800 -1.097 0.000 2.197 28 Q HA -0.251 4.089 4.340 0.000 0.000 0.207 28 Q C 2.174 177.937 176.000 -0.394 0.000 0.984 28 Q CA 1.559 56.886 55.803 -0.793 0.000 0.869 28 Q CB -0.057 28.397 28.738 -0.474 0.000 0.906 28 Q HN 0.500 nan 8.270 nan 0.000 0.426 29 Q N 0.277 119.828 119.800 -0.415 0.000 2.084 29 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 29 Q C 1.769 177.673 176.000 -0.160 0.000 0.978 29 Q CA 1.328 56.959 55.803 -0.287 0.000 0.844 29 Q CB 0.004 28.514 28.738 -0.381 0.000 0.898 29 Q HN 0.451 nan 8.270 nan 0.000 0.426 30 E N -0.474 119.612 120.200 -0.190 0.000 2.107 30 E HA -0.150 4.200 4.350 0.000 0.000 0.191 30 E C 1.712 178.375 176.600 0.106 0.000 0.982 30 E CA 0.629 57.000 56.400 -0.049 0.000 0.809 30 E CB 0.013 29.681 29.700 -0.054 0.000 0.756 30 E HN 0.398 nan 8.360 nan 0.000 0.459 31 W N 1.411 122.598 121.300 -0.187 0.000 2.355 31 W HA -0.090 4.570 4.660 -0.000 0.000 0.309 31 W C 1.999 178.551 176.519 0.056 0.000 1.206 31 W CA 0.665 57.889 57.345 -0.203 0.000 1.284 31 W CB -0.807 28.221 29.460 -0.720 0.000 1.145 31 W HN 0.043 nan 8.180 nan 0.000 0.502 32 R N 0.126 120.833 120.500 0.344 0.000 2.303 32 R HA -0.127 4.213 4.340 0.000 0.000 0.225 32 R C 0.933 177.359 176.300 0.211 0.000 1.114 32 R CA 0.983 57.298 56.100 0.358 0.000 1.007 32 R CB -0.428 30.023 30.300 0.251 0.000 0.861 32 R HN 0.199 nan 8.270 nan 0.000 0.471 33 N N 0.522 119.317 118.700 0.158 0.000 2.203 33 N HA 0.053 4.793 4.740 0.000 0.000 0.207 33 N C -0.223 175.350 175.510 0.105 0.000 1.130 33 N CA 0.245 53.357 53.050 0.103 0.000 0.861 33 N CB 0.677 39.200 38.487 0.060 0.000 1.005 33 N HN 0.351 nan 8.380 nan 0.000 0.507 34 E N -0.294 119.992 120.200 0.144 0.000 2.302 34 E HA 0.494 4.844 4.350 0.000 0.000 0.255 34 E C 0.570 177.234 176.600 0.106 0.000 1.099 34 E CA -0.920 55.548 56.400 0.113 0.000 0.929 34 E CB 0.980 30.746 29.700 0.109 0.000 1.203 34 E HN 0.019 nan 8.360 nan 0.000 0.459 35 G N -0.569 108.275 108.800 0.073 0.000 2.563 35 G HA2 0.308 4.268 3.960 0.000 0.000 0.283 35 G HA3 0.308 4.268 3.960 0.000 0.000 0.283 35 G C 0.697 175.635 174.900 0.063 0.000 1.309 35 G CA 0.173 45.306 45.100 0.056 0.000 1.022 35 G HN 0.492 nan 8.290 nan 0.000 0.501 36 A N -1.420 121.421 122.820 0.035 0.000 1.883 36 A HA 0.185 4.505 4.320 0.000 0.000 0.217 36 A C 0.907 178.508 177.584 0.028 0.000 1.186 36 A CA 1.475 53.527 52.037 0.024 0.000 0.624 36 A CB -0.383 18.618 19.000 0.001 0.000 0.822 36 A HN 0.705 nan 8.150 nan 0.000 0.444 37 V N 1.151 121.076 119.914 0.018 0.000 2.443 37 V HA 0.408 4.528 4.120 0.000 0.000 0.293 37 V C -1.281 174.836 176.094 0.039 0.000 1.021 37 V CA -0.763 61.556 62.300 0.032 0.000 0.848 37 V CB 1.620 33.452 31.823 0.016 0.000 0.998 37 V HN 0.348 nan 8.190 nan 0.000 0.424 38 E N 3.799 124.026 120.200 0.044 0.000 2.182 38 E HA 0.336 4.686 4.350 0.000 0.000 0.258 38 E C -0.305 176.336 176.600 0.068 0.000 0.879 38 E CA -0.678 55.747 56.400 0.042 0.000 0.754 38 E CB 2.342 32.040 29.700 -0.004 0.000 1.162 38 E HN 0.633 nan 8.360 nan 0.000 0.419 39 R N 3.723 124.309 120.500 0.142 0.000 2.590 39 R HA 0.258 4.598 4.340 0.000 0.000 0.274 39 R C 0.129 176.462 176.300 0.055 0.000 1.061 39 R CA 0.037 56.219 56.100 0.137 0.000 1.081 39 R CB 0.267 30.694 30.300 0.211 0.000 0.984 39 R HN 0.591 nan 8.270 nan 0.000 0.448 40 I N 0.352 120.933 120.570 0.018 0.000 2.582 40 I HA 0.282 4.452 4.170 0.000 0.000 0.292 40 I C 0.481 176.611 176.117 0.020 0.000 1.066 40 I CA -0.874 60.435 61.300 0.016 0.000 1.053 40 I CB 2.247 40.244 38.000 -0.006 0.000 1.241 40 I HN 0.766 nan 8.210 nan 0.000 0.421 41 E N 3.645 123.866 120.200 0.035 0.000 2.153 41 E HA -0.030 4.320 4.350 0.000 0.000 0.194 41 E C 0.044 176.677 176.600 0.054 0.000 0.988 41 E CA 0.937 57.364 56.400 0.044 0.000 0.811 41 E CB 0.490 30.217 29.700 0.045 0.000 0.746 41 E HN 0.501 nan 8.360 nan 0.000 0.466 42 R N 0.460 120.981 120.500 0.035 0.000 2.621 42 R HA 0.361 4.701 4.340 0.000 0.000 0.284 42 R C -2.720 173.554 176.300 -0.043 0.000 0.998 42 R CA -2.411 53.697 56.100 0.012 0.000 0.895 42 R CB 1.355 31.676 30.300 0.035 0.000 1.195 42 R HN -0.037 nan 8.270 nan 0.000 0.450 43 P HA 0.074 nan 4.420 nan 0.000 0.264 43 P C 0.419 177.685 177.300 -0.056 0.000 1.193 43 P CA 0.209 63.211 63.100 -0.163 0.000 0.763 43 P CB 0.621 32.051 31.700 -0.449 0.000 0.810 44 T N 2.327 116.901 114.554 0.034 0.000 2.995 44 T HA -0.029 4.321 4.350 0.000 0.000 0.269 44 T C 0.685 175.359 174.700 -0.043 0.000 1.091 44 T CA 1.076 63.223 62.100 0.079 0.000 1.128 44 T CB -0.157 68.833 68.868 0.204 0.000 0.891 44 T HN 0.344 nan 8.240 nan 0.000 0.492 45 R N 0.954 121.311 120.500 -0.238 0.000 2.564 45 R HA 0.386 4.726 4.340 0.000 0.000 0.282 45 R C 0.737 176.784 176.300 -0.422 0.000 1.573 45 R CA -0.214 55.600 56.100 -0.477 0.000 1.588 45 R CB 0.391 30.115 30.300 -0.960 0.000 1.154 45 R HN 0.187 nan 8.270 nan 0.000 0.606 46 L N 1.786 122.892 121.223 -0.195 0.000 2.021 46 L HA -0.316 4.024 4.340 0.000 0.000 0.215 46 L C 2.087 178.866 176.870 -0.151 0.000 1.074 46 L CA 2.139 56.902 54.840 -0.128 0.000 0.760 46 L CB -0.136 41.976 42.059 0.088 0.000 0.889 46 L HN 0.658 nan 8.230 nan 0.000 0.433 47 D N -0.294 120.053 120.400 -0.089 0.000 2.092 47 D HA -0.316 4.324 4.640 0.000 0.000 0.193 47 D C 1.973 178.132 176.300 -0.235 0.000 0.994 47 D CA 1.576 55.493 54.000 -0.138 0.000 0.828 47 D CB -0.319 40.472 40.800 -0.015 0.000 0.963 47 D HN 0.121 nan 8.370 nan 0.000 0.450 48 K N 1.404 121.601 120.400 -0.338 0.000 2.032 48 K HA -0.080 4.240 4.320 0.000 0.000 0.209 48 K C 2.248 178.628 176.600 -0.366 0.000 1.048 48 K CA 2.022 58.053 56.287 -0.426 0.000 0.927 48 K CB -0.865 31.170 32.500 -0.775 0.000 0.712 48 K HN 0.204 nan 8.250 nan 0.000 0.441 49 A N 0.997 123.553 122.820 -0.439 0.000 1.841 49 A HA -0.233 4.087 4.320 0.000 0.000 0.216 49 A C 2.186 179.791 177.584 0.034 0.000 1.199 49 A CA 2.183 54.126 52.037 -0.157 0.000 0.621 49 A CB -0.709 18.081 19.000 -0.349 0.000 0.835 49 A HN 0.406 nan 8.150 nan 0.000 0.445 50 R N -0.729 119.778 120.500 0.011 0.000 2.096 50 R HA -0.139 4.201 4.340 0.000 0.000 0.240 50 R C 2.644 178.922 176.300 -0.037 0.000 1.139 50 R CA 1.569 57.690 56.100 0.034 0.000 0.952 50 R CB -0.620 29.603 30.300 -0.129 0.000 0.854 50 R HN 0.556 nan 8.270 nan 0.000 0.436 51 S N 0.675 116.315 115.700 -0.100 0.000 2.383 51 S HA -0.194 4.276 4.470 0.000 0.000 0.229 51 S C 1.702 176.288 174.600 -0.024 0.000 1.030 51 S CA 1.377 59.531 58.200 -0.078 0.000 1.002 51 S CB 0.011 63.151 63.200 -0.100 0.000 0.829 51 S HN 0.347 nan 8.310 nan 0.000 0.467 52 Q N -0.870 118.931 119.800 0.003 0.000 2.365 52 Q HA 0.257 4.597 4.340 0.000 0.000 0.203 52 Q C 1.154 177.209 176.000 0.091 0.000 0.929 52 Q CA 0.381 56.216 55.803 0.053 0.000 0.948 52 Q CB 0.385 29.177 28.738 0.090 0.000 1.043 52 Q HN 0.721 nan 8.270 nan 0.000 0.505 53 G N -0.107 108.744 108.800 0.085 0.000 2.211 53 G HA2 -0.301 3.659 3.960 0.000 0.000 0.201 53 G HA3 -0.301 3.659 3.960 0.000 0.000 0.201 53 G C -0.140 174.812 174.900 0.086 0.000 0.997 53 G CA -0.235 44.922 45.100 0.096 0.000 0.652 53 G HN 0.376 nan 8.290 nan 0.000 0.500 54 Y N 1.507 121.802 120.300 -0.008 0.000 2.554 54 Y HA 0.428 4.978 4.550 -0.000 0.000 0.353 54 Y C 0.592 176.472 175.900 -0.033 0.000 1.269 54 Y CA 1.092 59.180 58.100 -0.020 0.000 1.494 54 Y CB 0.416 38.864 38.460 -0.020 0.000 1.365 54 Y HN 0.294 nan 8.280 nan 0.000 0.664 55 K N 2.343 122.057 120.400 -1.143 0.000 2.560 55 K HA 0.463 4.783 4.320 0.000 0.000 0.276 55 K C -1.747 174.330 176.600 -0.872 0.000 1.025 55 K CA -0.143 55.721 56.287 -0.704 0.000 0.974 55 K CB 0.572 32.863 32.500 -0.348 0.000 1.347 55 K HN 0.766 nan 8.250 nan 0.000 0.447 56 A N 4.798 127.293 122.820 -0.542 0.000 2.770 56 A HA 0.178 4.498 4.320 0.000 0.000 0.292 56 A C -0.142 177.326 177.584 -0.194 0.000 1.604 56 A CA 0.700 52.579 52.037 -0.262 0.000 1.271 56 A CB -0.407 18.583 19.000 -0.016 0.000 1.075 56 A HN 0.679 nan 8.150 nan 0.000 0.573 57 K N 1.911 122.173 120.400 -0.230 0.000 2.615 57 K HA 0.308 4.628 4.320 0.000 0.000 0.291 57 K C -1.080 175.392 176.600 -0.214 0.000 1.017 57 K CA -0.768 55.406 56.287 -0.187 0.000 0.882 57 K CB 0.728 33.115 32.500 -0.188 0.000 1.522 57 K HN 0.518 nan 8.250 nan 0.000 0.412 58 Q N 0.214 119.865 119.800 -0.248 0.000 2.361 58 Q HA 0.279 4.619 4.340 0.000 0.000 0.276 58 Q C 0.684 176.403 176.000 -0.469 0.000 1.022 58 Q CA 1.343 56.920 55.803 -0.376 0.000 0.898 58 Q CB 0.648 29.058 28.738 -0.548 0.000 1.246 58 Q HN 0.962 nan 8.270 nan 0.000 0.410 59 G N 0.772 109.344 108.800 -0.380 0.000 2.195 59 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 59 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 59 G C -0.029 174.759 174.900 -0.187 0.000 0.984 59 G CA -0.067 44.880 45.100 -0.255 0.000 0.633 59 G HN 0.471 nan 8.290 nan 0.000 0.525 60 V N 1.441 121.238 119.914 -0.194 0.000 2.394 60 V HA 0.751 4.871 4.120 0.000 0.000 0.282 60 V C 0.098 176.127 176.094 -0.109 0.000 1.031 60 V CA -0.502 61.698 62.300 -0.166 0.000 0.881 60 V CB 1.435 33.110 31.823 -0.247 0.000 0.982 60 V HN 0.280 nan 8.190 nan 0.000 0.451 61 I N 4.837 125.338 120.570 -0.115 0.000 2.785 61 I HA 0.677 4.847 4.170 0.000 0.000 0.302 61 I C -0.385 175.658 176.117 -0.124 0.000 1.069 61 I CA -0.472 60.738 61.300 -0.149 0.000 1.045 61 I CB 2.378 40.182 38.000 -0.326 0.000 1.236 61 I HN 0.295 nan 8.210 nan 0.000 0.429 62 V N 3.048 122.895 119.914 -0.113 0.000 2.841 62 V HA 0.960 5.080 4.120 0.000 0.000 0.310 62 V C -0.776 175.247 176.094 -0.119 0.000 1.090 62 V CA -0.688 61.553 62.300 -0.099 0.000 0.930 62 V CB 1.798 33.597 31.823 -0.039 0.000 1.014 62 V HN 0.890 nan 8.190 nan 0.000 0.425 63 A N 3.537 126.289 122.820 -0.113 0.000 2.547 63 A HA 0.827 5.147 4.320 0.000 0.000 0.297 63 A C -0.916 176.619 177.584 -0.082 0.000 1.056 63 A CA -0.753 51.263 52.037 -0.035 0.000 0.688 63 A CB 1.794 20.864 19.000 0.116 0.000 1.282 63 A HN 0.813 nan 8.150 nan 0.000 0.400 64 R N 1.709 122.148 120.500 -0.102 0.000 2.312 64 R HA 0.642 4.982 4.340 0.000 0.000 0.311 64 R C -1.477 174.791 176.300 -0.053 0.000 1.004 64 R CA -0.203 55.797 56.100 -0.167 0.000 0.902 64 R CB 0.975 31.053 30.300 -0.370 0.000 1.073 64 R HN 0.509 nan 8.270 nan 0.000 0.457 65 V N 3.464 123.377 119.914 -0.001 0.000 2.555 65 V HA 0.360 4.480 4.120 0.000 0.000 0.302 65 V C -0.321 175.809 176.094 0.060 0.000 1.038 65 V CA -0.819 61.504 62.300 0.037 0.000 0.887 65 V CB 1.769 33.597 31.823 0.008 0.000 0.991 65 V HN 0.937 nan 8.190 nan 0.000 0.434 66 S N 3.701 119.402 115.700 0.001 0.000 2.454 66 S HA 0.870 5.340 4.470 0.000 0.000 0.306 66 S C -0.895 173.594 174.600 -0.185 0.000 1.100 66 S CA -0.594 57.463 58.200 -0.238 0.000 1.087 66 S CB 1.718 64.698 63.200 -0.365 0.000 1.019 66 S HN 0.500 nan 8.310 nan 0.000 0.480 67 V N 3.731 123.517 119.914 -0.213 0.000 2.735 67 V HA 0.605 4.725 4.120 0.000 0.000 0.310 67 V C 0.138 176.135 176.094 -0.163 0.000 1.061 67 V CA -1.179 61.038 62.300 -0.138 0.000 0.913 67 V CB 1.912 33.681 31.823 -0.090 0.000 1.005 67 V HN 1.092 nan 8.190 nan 0.000 0.428 68 R N 2.991 123.420 120.500 -0.117 0.000 2.679 68 R HA 0.233 4.573 4.340 0.000 0.000 0.268 68 R C -0.475 175.777 176.300 -0.080 0.000 1.044 68 R CA -0.004 56.034 56.100 -0.103 0.000 1.105 68 R CB 0.048 30.308 30.300 -0.066 0.000 0.989 68 R HN 0.691 nan 8.270 nan 0.000 0.447 69 K N 0.879 121.235 120.400 -0.073 0.000 2.107 69 K HA 0.522 4.842 4.320 0.000 0.000 0.251 69 K C 0.130 176.716 176.600 -0.023 0.000 1.012 69 K CA 0.387 56.650 56.287 -0.041 0.000 0.920 69 K CB 0.841 33.320 32.500 -0.034 0.000 1.033 69 K HN 0.942 nan 8.250 nan 0.000 0.478 70 G N 0.217 109.011 108.800 -0.010 0.000 2.498 70 G HA2 -0.188 3.772 3.960 0.000 0.000 0.651 70 G HA3 -0.188 3.772 3.960 0.000 0.000 0.651 70 G C -0.210 174.687 174.900 -0.003 0.000 1.284 70 G CA -0.389 44.709 45.100 -0.004 0.000 0.950 70 G HN 0.701 nan 8.290 nan 0.000 0.511 71 S N -0.079 115.621 115.700 -0.000 0.000 2.625 71 S HA 0.732 5.202 4.470 0.000 0.000 0.258 71 S C 1.177 175.776 174.600 -0.002 0.000 1.256 71 S CA 0.870 59.071 58.200 0.001 0.000 0.983 71 S CB 0.545 63.747 63.200 0.004 0.000 1.032 71 S HN 2.476 nan 8.310 nan 0.000 0.572 72 A N 0.133 122.953 122.820 0.000 0.000 2.445 72 A HA 0.466 4.786 4.320 0.000 0.000 0.242 72 A C 0.240 177.824 177.584 -0.000 0.000 1.075 72 A CA -0.399 51.638 52.037 -0.000 0.000 0.777 72 A CB -0.299 18.703 19.000 0.003 0.000 1.013 72 A HN 0.672 nan 8.150 nan 0.000 0.493 73 R N 1.245 121.743 120.500 -0.003 0.000 3.171 73 R HA 0.222 4.562 4.340 0.000 0.000 0.241 73 R C -0.100 176.200 176.300 0.000 0.000 1.421 73 R CA 0.278 56.376 56.100 -0.003 0.000 1.444 73 R CB -0.047 30.249 30.300 -0.007 0.000 1.247 73 R HN 0.659 nan 8.270 nan 0.000 0.636 74 K N 1.311 121.714 120.400 0.004 0.000 2.138 74 K HA 0.366 4.686 4.320 0.000 0.000 0.263 74 K C -0.340 176.265 176.600 0.008 0.000 0.965 74 K CA -0.719 55.572 56.287 0.008 0.000 0.868 74 K CB 1.031 33.539 32.500 0.014 0.000 1.083 74 K HN 0.286 nan 8.250 nan 0.000 0.443 75 R N 2.717 123.222 120.500 0.008 0.000 2.357 75 R HA 0.181 4.521 4.340 0.000 0.000 0.296 75 R C 0.175 176.481 176.300 0.010 0.000 1.052 75 R CA -0.574 55.527 56.100 0.002 0.000 0.988 75 R CB 1.110 31.409 30.300 -0.002 0.000 1.025 75 R HN 0.520 nan 8.270 nan 0.000 0.469 76 R N 2.898 123.392 120.500 -0.011 0.000 2.694 76 R HA -0.015 4.325 4.340 0.000 0.000 0.268 76 R C 0.275 176.541 176.300 -0.057 0.000 1.061 76 R CA -0.412 55.675 56.100 -0.022 0.000 1.133 76 R CB 0.518 30.762 30.300 -0.093 0.000 1.020 76 R HN 0.693 nan 8.270 nan 0.000 0.475 77 H N 2.297 121.367 119.070 -0.001 0.000 2.972 77 H HA 0.009 4.565 4.556 0.000 0.000 0.343 77 H C -0.729 174.599 175.328 -0.001 0.000 1.054 77 H CA 0.324 56.372 56.048 -0.001 0.000 1.412 77 H CB 0.638 30.399 29.762 -0.001 0.000 1.385 77 H HN 0.574 nan 8.280 nan 0.000 0.600 78 K N 1.875 122.287 120.400 0.019 0.000 2.514 78 K HA 0.493 4.813 4.320 0.000 0.000 0.207 78 K C -0.371 176.254 176.600 0.042 0.000 1.035 78 K CA 0.025 56.301 56.287 -0.019 0.000 1.113 78 K CB 0.890 33.380 32.500 -0.018 0.000 0.846 78 K HN 0.728 nan 8.250 nan 0.000 0.491 79 A N -0.060 122.835 122.820 0.125 0.000 2.515 79 A HA 0.646 4.966 4.320 0.000 0.000 0.299 79 A C -0.685 176.990 177.584 0.152 0.000 1.179 79 A CA -0.605 51.495 52.037 0.105 0.000 0.656 79 A CB 0.233 19.271 19.000 0.062 0.000 1.306 79 A HN 0.148 nan 8.150 nan 0.000 0.459 80 G N -0.224 108.620 108.800 0.074 0.000 2.305 80 G HA2 0.476 4.436 3.960 0.000 0.000 0.243 80 G HA3 0.476 4.436 3.960 0.000 0.000 0.243 80 G C -0.310 174.573 174.900 -0.027 0.000 1.288 80 G CA 0.278 45.398 45.100 0.034 0.000 0.901 80 G HN 0.622 nan 8.290 nan 0.000 0.516 81 R N 0.293 120.724 120.500 -0.116 0.000 2.548 81 R HA 0.281 4.621 4.340 0.000 0.000 0.280 81 R C 0.288 176.483 176.300 -0.174 0.000 1.061 81 R CA -0.843 55.134 56.100 -0.205 0.000 0.915 81 R CB 1.322 31.338 30.300 -0.474 0.000 1.210 81 R HN 0.827 nan 8.270 nan 0.000 0.442 82 R N 1.376 121.809 120.500 -0.112 0.000 2.694 82 R HA 0.144 4.484 4.340 0.000 0.000 0.268 82 R C 0.642 176.886 176.300 -0.094 0.000 1.061 82 R CA 0.379 56.431 56.100 -0.080 0.000 1.133 82 R CB 0.519 30.788 30.300 -0.051 0.000 1.020 82 R HN 0.802 nan 8.270 nan 0.000 0.475 83 S N 1.107 116.768 115.700 -0.065 0.000 2.409 83 S HA -0.273 4.197 4.470 0.000 0.000 0.237 83 S C 1.639 176.208 174.600 -0.051 0.000 1.060 83 S CA 1.332 59.500 58.200 -0.053 0.000 1.052 83 S CB -0.278 62.906 63.200 -0.027 0.000 0.871 83 S HN 0.667 nan 8.310 nan 0.000 0.465 84 K N 1.260 121.633 120.400 -0.046 0.000 2.063 84 K HA 0.024 4.344 4.320 0.000 0.000 0.208 84 K C 1.713 178.286 176.600 -0.045 0.000 1.048 84 K CA 1.097 57.362 56.287 -0.036 0.000 0.928 84 K CB -0.266 32.216 32.500 -0.030 0.000 0.713 84 K HN 0.361 nan 8.250 nan 0.000 0.442 85 R N 0.627 121.083 120.500 -0.072 0.000 2.356 85 R HA 0.108 4.448 4.340 0.000 0.000 0.234 85 R C 1.181 177.404 176.300 -0.128 0.000 0.929 85 R CA 0.155 56.207 56.100 -0.081 0.000 1.084 85 R CB 0.114 30.364 30.300 -0.083 0.000 1.105 85 R HN 0.343 nan 8.270 nan 0.000 0.515 86 Q N 0.202 119.918 119.800 -0.140 0.000 2.320 86 Q HA 0.140 4.480 4.340 0.000 0.000 0.201 86 Q C 0.615 176.643 176.000 0.047 0.000 0.910 86 Q CA -0.021 55.693 55.803 -0.148 0.000 0.946 86 Q CB 0.784 29.438 28.738 -0.141 0.000 1.062 86 Q HN 0.215 nan 8.270 nan 0.000 0.503 87 G N -0.524 108.291 108.800 0.024 0.000 2.539 87 G HA2 0.318 4.278 3.960 0.000 0.000 0.258 87 G HA3 0.318 4.278 3.960 0.000 0.000 0.258 87 G C 0.428 175.362 174.900 0.057 0.000 1.202 87 G CA -0.313 44.811 45.100 0.040 0.000 0.851 87 G HN 0.083 nan 8.290 nan 0.000 0.556 88 V N -0.205 119.736 119.914 0.045 0.000 3.744 88 V HA -0.000 4.120 4.120 0.000 0.000 0.183 88 V C 2.587 178.695 176.094 0.023 0.000 1.397 88 V CA 1.217 63.540 62.300 0.037 0.000 1.244 88 V CB -0.334 31.511 31.823 0.038 0.000 1.227 88 V HN 0.668 nan 8.190 nan 0.000 0.569 89 T N 0.888 115.454 114.554 0.021 0.000 2.652 89 T HA -0.211 4.139 4.350 0.000 0.000 0.267 89 T C 1.837 176.544 174.700 0.012 0.000 1.039 89 T CA 2.143 64.251 62.100 0.014 0.000 1.153 89 T CB -0.205 68.671 68.868 0.014 0.000 0.863 89 T HN 0.281 nan 8.240 nan 0.000 0.428 90 R N 0.071 120.578 120.500 0.013 0.000 2.299 90 R HA 0.262 4.602 4.340 0.000 0.000 0.197 90 R C 0.310 176.616 176.300 0.010 0.000 0.971 90 R CA -0.029 56.078 56.100 0.011 0.000 1.030 90 R CB -0.198 30.108 30.300 0.010 0.000 0.932 90 R HN 0.403 nan 8.270 nan 0.000 0.477 91 I N 1.850 122.427 120.570 0.011 0.000 2.618 91 I HA -0.046 4.124 4.170 0.000 0.000 0.284 91 I C 0.744 176.866 176.117 0.007 0.000 1.146 91 I CA 0.477 61.783 61.300 0.009 0.000 1.425 91 I CB 0.799 38.806 38.000 0.012 0.000 1.383 91 I HN 0.126 nan 8.210 nan 0.000 0.562 92 T N 4.063 118.621 114.554 0.006 0.000 2.930 92 T HA 0.576 4.926 4.350 0.000 0.000 0.290 92 T C -0.118 174.585 174.700 0.003 0.000 1.052 92 T CA -1.237 60.866 62.100 0.005 0.000 1.017 92 T CB 1.690 70.561 68.868 0.005 0.000 1.137 92 T HN 0.380 nan 8.240 nan 0.000 0.511 93 R N 0.505 121.006 120.500 0.001 0.000 2.528 93 R HA 0.411 4.751 4.340 0.000 0.000 0.271 93 R C 0.905 177.205 176.300 -0.000 0.000 1.056 93 R CA -0.722 55.378 56.100 0.000 0.000 1.117 93 R CB 0.931 31.229 30.300 -0.003 0.000 1.085 93 R HN 0.721 nan 8.270 nan 0.000 0.530 94 R N 0.630 121.131 120.500 0.001 0.000 2.310 94 R HA 0.092 4.432 4.340 0.000 0.000 0.202 94 R C 0.093 176.391 176.300 -0.003 0.000 0.933 94 R CA 0.499 56.600 56.100 0.000 0.000 1.054 94 R CB 0.263 30.564 30.300 0.002 0.000 0.985 94 R HN 0.229 nan 8.270 nan 0.000 0.489 95 K N 2.120 122.517 120.400 -0.006 0.000 2.274 95 K HA 0.085 4.405 4.320 0.000 0.000 0.262 95 K C -0.783 175.804 176.600 -0.022 0.000 0.961 95 K CA -0.689 55.589 56.287 -0.015 0.000 0.833 95 K CB 1.540 34.031 32.500 -0.015 0.000 1.102 95 K HN 0.049 nan 8.250 nan 0.000 0.436 96 D N 3.005 123.388 120.400 -0.028 0.000 2.339 96 D HA 0.017 4.657 4.640 0.000 0.000 0.245 96 D C 1.297 177.556 176.300 -0.068 0.000 1.115 96 D CA -0.311 53.670 54.000 -0.032 0.000 0.917 96 D CB 0.997 41.786 40.800 -0.018 0.000 1.192 96 D HN 0.406 nan 8.370 nan 0.000 0.428 97 I N 0.136 120.668 120.570 -0.063 0.000 2.185 97 I HA -0.379 3.791 4.170 0.000 0.000 0.246 97 I C 2.654 178.607 176.117 -0.274 0.000 1.088 97 I CA 1.706 62.943 61.300 -0.105 0.000 1.347 97 I CB -0.406 37.577 38.000 -0.029 0.000 1.041 97 I HN 0.560 nan 8.210 nan 0.000 0.415 98 Q N 1.086 120.651 119.800 -0.391 0.000 2.170 98 Q HA -0.258 4.082 4.340 0.000 0.000 0.203 98 Q C 2.283 178.064 176.000 -0.364 0.000 0.976 98 Q CA 1.611 56.986 55.803 -0.713 0.000 0.858 98 Q CB -0.037 28.444 28.738 -0.428 0.000 0.907 98 Q HN 0.348 nan 8.270 nan 0.000 0.433 99 R N -0.813 119.564 120.500 -0.206 0.000 2.119 99 R HA -0.032 4.308 4.340 0.000 0.000 0.222 99 R C 2.033 178.256 176.300 -0.129 0.000 1.088 99 R CA 0.984 57.000 56.100 -0.140 0.000 0.984 99 R CB 0.122 30.370 30.300 -0.087 0.000 0.884 99 R HN 0.167 nan 8.270 nan 0.000 0.447 100 V N 0.580 120.419 119.914 -0.125 0.000 2.358 100 V HA -0.184 3.936 4.120 0.000 0.000 0.246 100 V C 2.351 178.385 176.094 -0.100 0.000 1.047 100 V CA 1.857 64.105 62.300 -0.087 0.000 1.035 100 V CB -0.726 31.052 31.823 -0.074 0.000 0.658 100 V HN 0.475 nan 8.190 nan 0.000 0.452 101 A N -0.050 122.673 122.820 -0.162 0.000 1.883 101 A HA -0.258 4.062 4.320 0.000 0.000 0.217 101 A C 2.183 179.698 177.584 -0.113 0.000 1.186 101 A CA 1.968 53.919 52.037 -0.142 0.000 0.624 101 A CB -0.521 18.348 19.000 -0.218 0.000 0.822 101 A HN 0.624 nan 8.150 nan 0.000 0.444 102 E N -0.422 119.689 120.200 -0.148 0.000 2.118 102 E HA -0.225 4.125 4.350 0.000 0.000 0.195 102 E C 2.023 178.538 176.600 -0.142 0.000 0.992 102 E CA 1.403 57.721 56.400 -0.136 0.000 0.804 102 E CB -0.188 29.420 29.700 -0.153 0.000 0.741 102 E HN 0.745 nan 8.360 nan 0.000 0.458 103 E N 0.524 120.640 120.200 -0.139 0.000 2.072 103 E HA -0.129 4.221 4.350 0.000 0.000 0.191 103 E C 2.166 178.785 176.600 0.032 0.000 0.985 103 E CA 0.579 56.908 56.400 -0.118 0.000 0.801 103 E CB 0.029 29.724 29.700 -0.009 0.000 0.750 103 E HN 0.128 nan 8.360 nan 0.000 0.452 104 R N 0.317 120.831 120.500 0.023 0.000 2.120 104 R HA -0.115 4.225 4.340 0.000 0.000 0.234 104 R C 2.255 178.586 176.300 0.053 0.000 1.123 104 R CA 1.021 57.145 56.100 0.041 0.000 0.975 104 R CB -0.196 30.109 30.300 0.008 0.000 0.866 104 R HN 0.098 nan 8.270 nan 0.000 0.446 105 A N 0.206 123.060 122.820 0.056 0.000 1.841 105 A HA -0.162 4.158 4.320 0.000 0.000 0.214 105 A C 2.156 179.877 177.584 0.229 0.000 1.195 105 A CA 1.655 53.780 52.037 0.147 0.000 0.611 105 A CB -0.876 18.185 19.000 0.102 0.000 0.835 105 A HN 0.279 nan 8.150 nan 0.000 0.443 106 S N -0.720 115.053 115.700 0.122 0.000 2.402 106 S HA -0.220 4.250 4.470 0.000 0.000 0.233 106 S C 2.145 176.895 174.600 0.250 0.000 1.030 106 S CA 1.722 60.008 58.200 0.143 0.000 1.003 106 S CB -0.385 62.755 63.200 -0.100 0.000 0.813 106 S HN 0.560 nan 8.310 nan 0.000 0.477 107 R N -0.395 120.255 120.500 0.249 0.000 2.115 107 R HA -0.002 4.338 4.340 0.000 0.000 0.226 107 R C 2.270 178.599 176.300 0.048 0.000 1.100 107 R CA 1.594 57.816 56.100 0.202 0.000 0.980 107 R CB -0.552 29.849 30.300 0.169 0.000 0.875 107 R HN 0.363 nan 8.270 nan 0.000 0.445 108 T N 0.008 114.543 114.554 -0.032 0.000 2.951 108 T HA -0.043 4.307 4.350 0.000 0.000 0.268 108 T C 0.205 174.593 174.700 -0.519 0.000 1.073 108 T CA 1.004 62.916 62.100 -0.314 0.000 1.134 108 T CB 0.021 68.600 68.868 -0.483 0.000 0.884 108 T HN 0.043 nan 8.240 nan 0.000 0.479 109 F N 1.428 121.397 119.950 0.032 0.000 2.438 109 F HA 0.324 4.851 4.527 0.000 0.000 0.315 109 F C -1.613 174.210 175.800 0.040 0.000 1.258 109 F CA -2.603 55.412 58.000 0.026 0.000 1.180 109 F CB 1.039 40.046 39.000 0.012 0.000 1.412 109 F HN -0.063 nan 8.300 nan 0.000 0.544 110 P HA -0.294 nan 4.420 nan 0.000 0.219 110 P C 1.084 178.453 177.300 0.115 0.000 1.151 110 P CA 1.801 64.969 63.100 0.114 0.000 0.850 110 P CB 0.168 31.900 31.700 0.054 0.000 0.784 111 N N -0.511 118.259 118.700 0.115 0.000 2.415 111 N HA -0.024 4.716 4.740 0.000 0.000 0.176 111 N C 1.028 176.582 175.510 0.074 0.000 1.042 111 N CA 0.303 53.404 53.050 0.084 0.000 0.902 111 N CB -0.794 37.736 38.487 0.071 0.000 0.986 111 N HN 0.209 nan 8.380 nan 0.000 0.447 112 L N 0.438 121.721 121.223 0.099 0.000 2.479 112 L HA 0.378 4.718 4.340 0.000 0.000 0.249 112 L C 0.463 177.348 176.870 0.026 0.000 1.178 112 L CA -0.600 54.262 54.840 0.037 0.000 0.811 112 L CB 0.379 42.436 42.059 -0.003 0.000 1.187 112 L HN -0.047 nan 8.230 nan 0.000 0.480 113 R N -0.355 120.125 120.500 -0.033 0.000 2.574 113 R HA 0.415 4.755 4.340 0.000 0.000 0.288 113 R C -1.371 174.886 176.300 -0.072 0.000 1.004 113 R CA -0.840 55.235 56.100 -0.042 0.000 0.895 113 R CB 2.240 32.504 30.300 -0.060 0.000 1.191 113 R HN 0.243 nan 8.270 nan 0.000 0.444 114 V N 4.647 124.517 119.914 -0.072 0.000 2.540 114 V HA -0.066 4.054 4.120 0.000 0.000 0.297 114 V C 1.232 177.310 176.094 -0.027 0.000 1.024 114 V CA 0.360 62.617 62.300 -0.072 0.000 1.105 114 V CB 0.817 32.577 31.823 -0.104 0.000 0.938 114 V HN 0.685 nan 8.190 nan 0.000 0.482 115 L N 4.063 125.278 121.223 -0.014 0.000 2.286 115 L HA 0.375 4.715 4.340 0.000 0.000 0.203 115 L C 0.701 177.623 176.870 0.088 0.000 1.068 115 L CA 1.428 56.301 54.840 0.055 0.000 0.811 115 L CB 0.411 42.485 42.059 0.025 0.000 0.989 115 L HN 0.817 nan 8.230 nan 0.000 0.467 116 N N -1.204 117.524 118.700 0.045 0.000 3.373 116 N HA 0.220 4.960 4.740 0.000 0.000 0.275 116 N C -1.517 174.001 175.510 0.013 0.000 1.489 116 N CA 0.402 53.482 53.050 0.050 0.000 0.872 116 N CB 1.657 40.201 38.487 0.095 0.000 1.555 116 N HN 0.143 nan 8.380 nan 0.000 0.500 117 S N -0.554 115.162 115.700 0.027 0.000 2.587 117 S HA 0.786 5.256 4.470 0.000 0.000 0.269 117 S C -1.896 172.735 174.600 0.051 0.000 1.154 117 S CA -0.762 57.402 58.200 -0.061 0.000 0.824 117 S CB 1.819 64.962 63.200 -0.095 0.000 1.118 117 S HN 0.643 nan 8.310 nan 0.000 0.462 118 Y N -1.551 118.774 120.300 0.041 0.000 2.581 118 Y HA 0.816 5.366 4.550 0.000 0.000 0.337 118 Y C -0.368 175.532 175.900 0.000 0.000 1.108 118 Y CA -0.995 57.119 58.100 0.024 0.000 1.033 118 Y CB 0.965 39.380 38.460 -0.076 0.000 1.318 118 Y HN 0.833 nan 8.280 nan 0.000 0.459 119 S N 0.669 116.446 115.700 0.129 0.000 2.564 119 S HA 0.465 4.935 4.470 0.000 0.000 0.278 119 S C 0.099 174.694 174.600 -0.008 0.000 1.333 119 S CA 0.089 58.187 58.200 -0.171 0.000 1.048 119 S CB 0.436 63.562 63.200 -0.123 0.000 0.900 119 S HN 1.405 nan 8.310 nan 0.000 0.505 120 V N 1.496 121.414 119.914 0.007 0.000 2.925 120 V HA 0.737 4.857 4.120 0.000 0.000 0.361 120 V C 0.607 177.068 176.094 0.611 0.000 1.361 120 V CA 0.152 62.579 62.300 0.211 0.000 1.184 120 V CB -0.778 31.144 31.823 0.164 0.000 1.245 120 V HN 1.371 nan 8.190 nan 0.000 0.575 121 G N 0.909 110.005 108.800 0.493 0.000 2.592 121 G HA2 0.226 4.186 3.960 0.000 0.000 0.684 121 G HA3 0.226 4.186 3.960 0.000 0.000 0.684 121 G C -0.891 174.325 174.900 0.526 0.000 1.291 121 G CA -0.087 45.322 45.100 0.514 0.000 0.891 121 G HN 1.625 nan 8.290 nan 0.000 0.544 122 Q N -0.911 119.184 119.800 0.493 0.000 2.545 122 Q HA 0.599 4.939 4.340 0.000 0.000 0.273 122 Q C -0.788 175.428 176.000 0.359 0.000 0.975 122 Q CA -0.318 55.718 55.803 0.388 0.000 0.876 122 Q CB 1.732 30.564 28.738 0.156 0.000 1.472 122 Q HN 0.857 nan 8.270 nan 0.000 0.389 123 D N 1.237 121.828 120.400 0.318 0.000 2.511 123 D HA 0.360 5.000 4.640 0.000 0.000 0.283 123 D C 1.142 177.510 176.300 0.113 0.000 1.198 123 D CA 0.014 54.163 54.000 0.247 0.000 1.097 123 D CB -0.305 40.677 40.800 0.303 0.000 1.160 123 D HN 0.628 nan 8.370 nan 0.000 0.589 124 G N -1.403 107.451 108.800 0.089 0.000 2.443 124 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 124 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 124 G C 1.044 175.955 174.900 0.020 0.000 1.131 124 G CA 0.718 45.850 45.100 0.053 0.000 0.775 124 G HN 0.599 nan 8.290 nan 0.000 0.547 125 R N -0.423 120.074 120.500 -0.005 0.000 2.629 125 R HA 0.334 4.674 4.340 0.000 0.000 0.408 125 R C -0.148 176.085 176.300 -0.111 0.000 1.057 125 R CA -0.371 55.705 56.100 -0.040 0.000 1.119 125 R CB -0.119 30.168 30.300 -0.023 0.000 1.403 125 R HN 0.477 nan 8.270 nan 0.000 0.576 126 Q N 0.290 119.979 119.800 -0.185 0.000 2.721 126 Q HA 0.401 4.741 4.340 0.000 0.000 0.282 126 Q C -1.892 173.850 176.000 -0.431 0.000 0.932 126 Q CA -1.232 54.363 55.803 -0.345 0.000 0.816 126 Q CB 1.319 29.740 28.738 -0.529 0.000 1.506 126 Q HN 0.040 nan 8.270 nan 0.000 0.399 127 K N 0.680 120.841 120.400 -0.399 0.000 2.318 127 K HA 0.563 4.883 4.320 0.000 0.000 0.249 127 K C -1.311 175.117 176.600 -0.286 0.000 0.942 127 K CA -0.663 55.495 56.287 -0.216 0.000 0.808 127 K CB 1.936 34.458 32.500 0.037 0.000 1.189 127 K HN 0.430 nan 8.250 nan 0.000 0.428 128 W N 1.537 122.839 121.300 0.004 0.000 2.632 128 W HA 0.309 4.969 4.660 -0.000 0.000 0.328 128 W C -0.232 176.128 176.519 -0.264 0.000 1.044 128 W CA -0.427 56.866 57.345 -0.086 0.000 1.225 128 W CB 1.744 31.090 29.460 -0.189 0.000 1.396 128 W HN 0.635 nan 8.180 nan 0.000 0.499 129 H N 0.276 119.357 119.070 0.018 0.000 2.851 129 H HA 0.260 4.816 4.556 0.000 0.000 0.372 129 H C -1.034 174.123 175.328 -0.285 0.000 1.158 129 H CA -0.692 55.277 56.048 -0.133 0.000 1.159 129 H CB 2.334 32.021 29.762 -0.125 0.000 1.757 129 H HN 0.225 nan 8.280 nan 0.000 0.546 130 E N 1.561 121.468 120.200 -0.488 0.000 2.133 130 E HA 0.424 4.774 4.350 0.000 0.000 0.274 130 E C -0.927 175.325 176.600 -0.580 0.000 0.930 130 E CA -0.686 55.362 56.400 -0.588 0.000 0.770 130 E CB 1.453 30.691 29.700 -0.770 0.000 1.104 130 E HN 0.220 nan 8.360 nan 0.000 0.403 131 V N 5.423 125.162 119.914 -0.292 0.000 2.427 131 V HA 0.345 4.465 4.120 0.000 0.000 0.286 131 V C 0.075 176.080 176.094 -0.148 0.000 1.034 131 V CA -0.636 61.546 62.300 -0.196 0.000 0.893 131 V CB 1.253 33.005 31.823 -0.119 0.000 0.982 131 V HN 0.609 nan 8.190 nan 0.000 0.452 132 I N 5.999 126.518 120.570 -0.084 0.000 2.304 132 I HA 0.408 4.578 4.170 0.000 0.000 0.291 132 I C -0.663 175.415 176.117 -0.066 0.000 1.018 132 I CA -0.200 61.086 61.300 -0.023 0.000 1.260 132 I CB 1.090 39.144 38.000 0.089 0.000 1.390 132 I HN 0.377 nan 8.210 nan 0.000 0.475 133 L N 7.199 128.344 121.223 -0.129 0.000 2.303 133 L HA 0.616 4.956 4.340 0.000 0.000 0.266 133 L C -0.413 176.365 176.870 -0.154 0.000 1.011 133 L CA -0.635 54.111 54.840 -0.158 0.000 0.818 133 L CB 1.613 43.524 42.059 -0.247 0.000 1.326 133 L HN 0.320 nan 8.230 nan 0.000 0.435 134 I N 0.417 120.899 120.570 -0.147 0.000 2.582 134 I HA 0.242 4.412 4.170 0.000 0.000 0.292 134 I C -0.848 175.196 176.117 -0.122 0.000 1.066 134 I CA -0.484 60.724 61.300 -0.154 0.000 1.053 134 I CB 1.855 39.733 38.000 -0.203 0.000 1.241 134 I HN 0.550 nan 8.210 nan 0.000 0.421 135 D N 8.365 128.706 120.400 -0.098 0.000 2.422 135 D HA 0.210 4.850 4.640 0.000 0.000 0.227 135 D C -1.479 174.796 176.300 -0.041 0.000 1.190 135 D CA -1.957 52.019 54.000 -0.039 0.000 0.905 135 D CB 1.333 42.142 40.800 0.014 0.000 1.034 135 D HN 0.234 nan 8.370 nan 0.000 0.507 136 P HA -0.083 nan 4.420 nan 0.000 0.231 136 P C 0.397 177.676 177.300 -0.035 0.000 1.158 136 P CA 0.547 63.603 63.100 -0.073 0.000 0.763 136 P CB 0.564 32.221 31.700 -0.072 0.000 0.805 137 N N -1.714 116.983 118.700 -0.005 0.000 2.322 137 N HA -0.027 4.713 4.740 0.000 0.000 0.181 137 N C 0.688 176.199 175.510 0.001 0.000 1.088 137 N CA 0.079 53.127 53.050 -0.005 0.000 0.885 137 N CB -0.334 38.149 38.487 -0.007 0.000 1.013 137 N HN 0.282 nan 8.380 nan 0.000 0.472 138 H N 4.024 123.066 119.070 -0.048 0.000 2.848 138 H HA 0.075 4.631 4.556 0.000 0.000 0.317 138 H C -1.393 173.906 175.328 -0.048 0.000 1.046 138 H CA -1.155 54.866 56.048 -0.044 0.000 1.470 138 H CB 1.568 31.300 29.762 -0.050 0.000 1.483 138 H HN 0.016 nan 8.280 nan 0.000 0.548 139 P HA -0.140 nan 4.420 nan 0.000 0.221 139 P C 1.012 178.406 177.300 0.157 0.000 1.145 139 P CA 1.327 64.461 63.100 0.056 0.000 0.795 139 P CB 0.088 31.768 31.700 -0.034 0.000 0.775 140 A N -0.636 122.435 122.820 0.419 0.000 2.125 140 A HA -0.085 4.235 4.320 0.000 0.000 0.219 140 A C 2.201 179.788 177.584 0.005 0.000 1.156 140 A CA 1.106 53.223 52.037 0.133 0.000 0.671 140 A CB -1.170 17.765 19.000 -0.109 0.000 0.794 140 A HN 0.220 nan 8.150 nan 0.000 0.459 141 I N -2.131 118.453 120.570 0.024 0.000 3.445 141 I HA -0.080 4.090 4.170 0.000 0.000 0.288 141 I C 2.214 178.303 176.117 -0.046 0.000 1.198 141 I CA 0.255 61.523 61.300 -0.053 0.000 1.417 141 I CB -0.118 37.830 38.000 -0.086 0.000 1.205 141 I HN 0.258 nan 8.210 nan 0.000 0.448 142 Q N 1.018 120.811 119.800 -0.012 0.000 2.364 142 Q HA -0.097 4.243 4.340 0.000 0.000 0.209 142 Q C 0.955 176.948 176.000 -0.012 0.000 0.977 142 Q CA 0.941 56.732 55.803 -0.020 0.000 0.885 142 Q CB -0.024 28.709 28.738 -0.009 0.000 0.941 142 Q HN 0.483 nan 8.270 nan 0.000 0.464 143 N N 0.293 118.990 118.700 -0.005 0.000 2.205 143 N HA -0.004 4.736 4.740 0.000 0.000 0.201 143 N C -0.591 174.916 175.510 -0.006 0.000 1.128 143 N CA 0.152 53.202 53.050 -0.001 0.000 0.867 143 N CB 0.642 39.133 38.487 0.006 0.000 0.996 143 N HN 0.148 nan 8.380 nan 0.000 0.503 144 D N 1.500 121.888 120.400 -0.020 0.000 2.316 144 D HA 0.053 4.693 4.640 0.000 0.000 0.245 144 D C 0.238 176.538 176.300 0.001 0.000 1.171 144 D CA -0.127 53.860 54.000 -0.022 0.000 0.856 144 D CB 1.112 41.881 40.800 -0.052 0.000 1.090 144 D HN 0.002 nan 8.370 nan 0.000 0.476 145 D N 2.395 122.806 120.400 0.018 0.000 2.378 145 D HA -0.100 4.540 4.640 0.000 0.000 0.222 145 D C 0.276 176.625 176.300 0.081 0.000 0.980 145 D CA 0.694 54.721 54.000 0.045 0.000 0.907 145 D CB 0.558 41.379 40.800 0.034 0.000 0.899 145 D HN 0.501 nan 8.370 nan 0.000 0.527 146 D N -0.457 119.987 120.400 0.073 0.000 2.398 146 D HA 0.145 4.785 4.640 0.000 0.000 0.210 146 D C 1.658 178.075 176.300 0.196 0.000 1.094 146 D CA 0.071 54.147 54.000 0.126 0.000 0.839 146 D CB 1.194 42.036 40.800 0.070 0.000 0.963 146 D HN 0.237 nan 8.370 nan 0.000 0.506 147 L N -0.105 121.149 121.223 0.051 0.000 3.467 147 L HA 0.011 4.351 4.340 0.000 0.000 0.315 147 L C 1.848 178.453 176.870 -0.441 0.000 1.184 147 L CA 0.167 54.874 54.840 -0.222 0.000 1.124 147 L CB 0.424 42.355 42.059 -0.214 0.000 1.585 147 L HN -0.162 nan 8.230 nan 0.000 0.617 148 S N 0.620 116.224 115.700 -0.159 0.000 2.493 148 S HA -0.177 4.293 4.470 0.000 0.000 0.243 148 S C 1.713 176.249 174.600 -0.107 0.000 0.991 148 S CA 0.734 58.856 58.200 -0.129 0.000 0.957 148 S CB -0.627 62.560 63.200 -0.022 0.000 0.756 148 S HN 0.670 nan 8.310 nan 0.000 0.521 149 W N 0.988 122.284 121.300 -0.007 0.000 2.374 149 W HA 0.090 4.750 4.660 0.000 0.000 0.288 149 W C 1.646 178.163 176.519 -0.003 0.000 1.218 149 W CA 0.111 57.453 57.345 -0.005 0.000 1.245 149 W CB -0.896 28.560 29.460 -0.007 0.000 1.126 149 W HN 0.338 nan 8.180 nan 0.000 0.545 150 I N 1.204 121.285 120.570 -0.814 0.000 2.916 150 I HA -0.198 3.972 4.170 0.000 0.000 0.267 150 I C 1.646 177.602 176.117 -0.268 0.000 1.263 150 I CA 0.840 61.702 61.300 -0.730 0.000 1.471 150 I CB -0.093 37.186 38.000 -1.202 0.000 1.089 150 I HN -0.062 nan 8.210 nan 0.000 0.468 151 C N 1.196 120.385 119.300 -0.185 0.000 2.500 151 C HA 0.266 4.726 4.460 0.000 0.000 0.273 151 C C 1.611 176.590 174.990 -0.020 0.000 1.428 151 C CA -0.167 58.798 59.018 -0.089 0.000 1.766 151 C CB -1.640 26.056 27.740 -0.074 0.000 1.817 151 C HN 0.521 nan 8.230 nan 0.000 0.543 152 A N 1.403 124.237 122.820 0.023 0.000 2.498 152 A HA 0.143 4.463 4.320 0.000 0.000 0.239 152 A C 1.088 178.698 177.584 0.043 0.000 1.068 152 A CA 0.149 52.215 52.037 0.049 0.000 0.766 152 A CB 0.227 19.280 19.000 0.088 0.000 1.003 152 A HN 0.457 nan 8.150 nan 0.000 0.497 153 D N 1.467 121.888 120.400 0.036 0.000 2.172 153 D HA -0.205 4.435 4.640 0.000 0.000 0.196 153 D C 1.160 177.487 176.300 0.045 0.000 0.999 153 D CA 2.136 56.156 54.000 0.034 0.000 0.856 153 D CB -0.266 40.551 40.800 0.028 0.000 0.934 153 D HN 0.864 nan 8.370 nan 0.000 0.453 154 D N -0.224 120.208 120.400 0.054 0.000 2.378 154 D HA -0.109 4.531 4.640 0.000 0.000 0.227 154 D C 1.234 177.581 176.300 0.079 0.000 1.012 154 D CA 0.462 54.498 54.000 0.060 0.000 0.905 154 D CB -0.150 40.684 40.800 0.056 0.000 0.895 154 D HN 0.046 nan 8.370 nan 0.000 0.532 155 Q N -0.068 119.784 119.800 0.086 0.000 2.247 155 Q HA 0.324 4.664 4.340 0.000 0.000 0.204 155 Q C 0.131 176.178 176.000 0.077 0.000 0.872 155 Q CA -0.096 55.770 55.803 0.105 0.000 0.951 155 Q CB 0.796 29.611 28.738 0.128 0.000 1.099 155 Q HN 0.423 nan 8.270 nan 0.000 0.501 156 A N 1.742 124.604 122.820 0.070 0.000 2.488 156 A HA 0.110 4.430 4.320 0.000 0.000 0.249 156 A C 0.153 177.806 177.584 0.116 0.000 1.083 156 A CA -0.006 52.077 52.037 0.077 0.000 0.768 156 A CB 0.085 19.122 19.000 0.063 0.000 1.017 156 A HN 0.389 nan 8.150 nan 0.000 0.496 157 D N 0.689 121.185 120.400 0.161 0.000 2.811 157 D HA -0.238 4.402 4.640 0.000 0.000 0.231 157 D C 1.348 177.760 176.300 0.187 0.000 1.157 157 D CA 1.342 55.526 54.000 0.308 0.000 0.716 157 D CB -0.861 40.180 40.800 0.403 0.000 1.077 157 D HN 0.947 nan 8.370 nan 0.000 0.428 158 R N -0.481 120.068 120.500 0.081 0.000 2.139 158 R HA -0.132 4.208 4.340 0.000 0.000 0.243 158 R C 1.969 178.254 176.300 -0.026 0.000 1.145 158 R CA 1.480 57.609 56.100 0.049 0.000 0.976 158 R CB -0.618 29.725 30.300 0.072 0.000 0.866 158 R HN 0.283 nan 8.270 nan 0.000 0.449 159 V N 0.974 120.785 119.914 -0.172 0.000 2.427 159 V HA -0.140 3.980 4.120 0.000 0.000 0.248 159 V C 1.569 177.479 176.094 -0.307 0.000 1.051 159 V CA 1.425 63.541 62.300 -0.307 0.000 1.048 159 V CB -0.413 31.098 31.823 -0.520 0.000 0.666 159 V HN 0.352 nan 8.190 nan 0.000 0.456 160 F N 0.220 120.179 119.950 0.014 0.000 2.699 160 F HA 0.108 4.635 4.527 0.000 0.000 0.298 160 F C 2.184 177.989 175.800 0.008 0.000 1.154 160 F CA 0.633 58.638 58.000 0.008 0.000 1.457 160 F CB -0.087 38.918 39.000 0.008 0.000 1.106 160 F HN 0.068 nan 8.300 nan 0.000 0.585 161 R N -0.152 120.427 120.500 0.131 0.000 2.509 161 R HA 0.267 4.607 4.340 0.000 0.000 0.300 161 R C 1.082 177.409 176.300 0.044 0.000 0.985 161 R CA 0.367 56.520 56.100 0.089 0.000 1.092 161 R CB 0.564 30.916 30.300 0.087 0.000 1.237 161 R HN 0.185 nan 8.270 nan 0.000 0.546 162 G N 1.717 110.528 108.800 0.018 0.000 2.273 162 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 162 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 162 G C 0.459 175.359 174.900 -0.000 0.000 1.047 162 G CA 0.002 45.101 45.100 -0.001 0.000 0.869 162 G HN 0.321 nan 8.290 nan 0.000 0.502 163 L N -0.270 120.956 121.223 0.005 0.000 2.592 163 L HA 0.141 4.481 4.340 0.000 0.000 0.227 163 L C 1.765 178.643 176.870 0.014 0.000 1.127 163 L CA 0.279 55.128 54.840 0.015 0.000 0.884 163 L CB -0.131 41.952 42.059 0.040 0.000 1.065 163 L HN 0.283 nan 8.230 nan 0.000 0.457 164 T N -0.284 114.268 114.554 -0.002 0.000 2.766 164 T HA 0.154 4.504 4.350 0.000 0.000 0.295 164 T C 1.384 176.083 174.700 -0.002 0.000 1.024 164 T CA 0.489 62.589 62.100 0.001 0.000 1.018 164 T CB 1.689 70.537 68.868 -0.034 0.000 1.002 164 T HN 0.344 nan 8.240 nan 0.000 0.532 165 G N 0.397 109.201 108.800 0.007 0.000 2.402 165 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 165 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 165 G C 1.705 176.605 174.900 -0.001 0.000 1.162 165 G CA 0.734 45.836 45.100 0.003 0.000 0.777 165 G HN 0.773 nan 8.290 nan 0.000 0.539 166 A N 0.738 123.555 122.820 -0.005 0.000 2.015 166 A HA 0.237 4.557 4.320 0.000 0.000 0.219 166 A C 2.586 180.158 177.584 -0.020 0.000 1.163 166 A CA 1.853 53.883 52.037 -0.012 0.000 0.646 166 A CB -0.754 18.230 19.000 -0.028 0.000 0.806 166 A HN 0.463 nan 8.150 nan 0.000 0.448 167 G N -0.250 108.535 108.800 -0.025 0.000 2.414 167 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 167 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 167 G C 1.731 176.623 174.900 -0.013 0.000 1.188 167 G CA 0.827 45.913 45.100 -0.023 0.000 0.783 167 G HN 0.531 nan 8.290 nan 0.000 0.537 168 R N -0.018 120.476 120.500 -0.011 0.000 2.152 168 R HA 0.060 4.400 4.340 0.000 0.000 0.232 168 R C 2.794 179.090 176.300 -0.007 0.000 1.117 168 R CA 0.872 56.966 56.100 -0.009 0.000 0.981 168 R CB -0.130 30.162 30.300 -0.014 0.000 0.870 168 R HN 0.293 nan 8.270 nan 0.000 0.451 169 R N -0.300 120.197 120.500 -0.005 0.000 2.075 169 R HA -0.045 4.295 4.340 0.000 0.000 0.226 169 R C 1.861 178.161 176.300 -0.001 0.000 1.114 169 R CA 1.369 57.469 56.100 -0.001 0.000 0.972 169 R CB -0.355 29.947 30.300 0.004 0.000 0.869 169 R HN 0.167 nan 8.270 nan 0.000 0.437 170 N N 1.213 119.911 118.700 -0.004 0.000 2.453 170 N HA -0.107 4.633 4.740 0.000 0.000 0.183 170 N C 1.096 176.604 175.510 -0.002 0.000 1.041 170 N CA 0.821 53.869 53.050 -0.004 0.000 0.900 170 N CB 0.173 38.654 38.487 -0.010 0.000 0.961 170 N HN 0.055 nan 8.380 nan 0.000 0.443 171 R N -0.614 119.884 120.500 -0.003 0.000 2.335 171 R HA 0.172 4.512 4.340 0.000 0.000 0.223 171 R C 0.579 176.878 176.300 -0.001 0.000 0.940 171 R CA 0.498 56.597 56.100 -0.001 0.000 1.086 171 R CB -0.059 30.240 30.300 -0.001 0.000 1.073 171 R HN 0.253 nan 8.270 nan 0.000 0.504 172 G N 1.467 110.267 108.800 -0.000 0.000 2.249 172 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 172 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 172 G C 0.408 175.307 174.900 -0.002 0.000 1.036 172 G CA -0.002 45.098 45.100 -0.000 0.000 0.824 172 G HN 0.358 nan 8.290 nan 0.000 0.504 173 L N -0.085 121.136 121.223 -0.004 0.000 2.640 173 L HA 0.152 4.492 4.340 0.000 0.000 0.230 173 L C 2.476 179.341 176.870 -0.007 0.000 1.123 173 L CA 0.599 55.436 54.840 -0.006 0.000 0.900 173 L CB 0.132 42.186 42.059 -0.008 0.000 1.146 173 L HN 0.278 nan 8.230 nan 0.000 0.484 174 S N 0.215 115.912 115.700 -0.005 0.000 2.356 174 S HA -0.063 4.407 4.470 0.000 0.000 0.223 174 S C 1.271 175.868 174.600 -0.006 0.000 1.032 174 S CA 1.057 59.254 58.200 -0.005 0.000 1.005 174 S CB -0.266 62.933 63.200 -0.001 0.000 0.867 174 S HN 0.528 nan 8.310 nan 0.000 0.449 175 G N 0.455 109.253 108.800 -0.004 0.000 2.444 175 G HA2 0.347 4.308 3.960 0.000 0.000 0.268 175 G HA3 0.347 4.308 3.960 0.000 0.000 0.268 175 G C 0.221 175.118 174.900 -0.006 0.000 1.203 175 G CA -0.504 44.593 45.100 -0.004 0.000 0.835 175 G HN 0.298 nan 8.290 nan 0.000 0.543 176 K N 1.332 121.728 120.400 -0.006 0.000 2.354 176 K HA 0.171 4.491 4.320 0.000 0.000 0.194 176 K C 1.500 178.097 176.600 -0.006 0.000 1.038 176 K CA 0.394 56.676 56.287 -0.008 0.000 1.052 176 K CB 1.092 33.586 32.500 -0.009 0.000 0.861 176 K HN 0.521 nan 8.250 nan 0.000 0.535 177 G N 1.228 110.025 108.800 -0.005 0.000 3.387 177 G HA2 0.095 4.055 3.960 0.000 0.000 0.194 177 G HA3 0.095 4.055 3.960 0.000 0.000 0.194 177 G C -0.903 173.995 174.900 -0.003 0.000 1.417 177 G CA -0.440 44.658 45.100 -0.004 0.000 0.777 177 G HN -0.055 nan 8.290 nan 0.000 0.721 178 K N 0.741 121.140 120.400 -0.002 0.000 2.524 178 K HA 0.280 4.600 4.320 0.000 0.000 0.279 178 K C 1.146 177.746 176.600 -0.001 0.000 0.993 178 K CA 1.283 57.569 56.287 -0.001 0.000 1.030 178 K CB 0.011 32.511 32.500 -0.001 0.000 0.891 178 K HN 1.172 nan 8.250 nan 0.000 0.488 179 G N 1.882 110.681 108.800 -0.000 0.000 2.217 179 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 179 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 179 G C 0.293 175.193 174.900 -0.000 0.000 0.990 179 G CA 0.512 45.612 45.100 0.000 0.000 0.627 179 G HN 0.784 nan 8.290 nan 0.000 0.522 180 S N -0.081 115.618 115.700 -0.001 0.000 2.562 180 S HA 0.523 4.993 4.470 0.000 0.000 0.246 180 S C 1.052 175.651 174.600 -0.002 0.000 1.056 180 S CA 0.661 58.860 58.200 -0.002 0.000 1.042 180 S CB 0.793 63.991 63.200 -0.003 0.000 0.822 180 S HN 0.332 nan 8.310 nan 0.000 0.465 181 E N 2.129 122.328 120.200 -0.001 0.000 2.107 181 E HA 0.059 4.409 4.350 0.000 0.000 0.191 181 E C 1.566 178.165 176.600 -0.001 0.000 0.982 181 E CA 0.825 57.224 56.400 -0.001 0.000 0.809 181 E CB 0.034 29.733 29.700 -0.001 0.000 0.756 181 E HN 0.401 nan 8.360 nan 0.000 0.459 182 K N 0.170 120.569 120.400 -0.000 0.000 2.404 182 K HA 0.126 4.446 4.320 0.000 0.000 0.194 182 K C 1.516 178.116 176.600 0.000 0.000 1.023 182 K CA 0.922 57.209 56.287 0.000 0.000 1.094 182 K CB 0.680 33.180 32.500 0.000 0.000 0.841 182 K HN 0.288 nan 8.250 nan 0.000 0.523 183 T N -1.815 112.739 114.554 -0.000 0.000 3.053 183 T HA 0.058 4.408 4.350 0.000 0.000 0.236 183 T C 1.206 175.905 174.700 -0.001 0.000 0.996 183 T CA -0.215 61.885 62.100 -0.001 0.000 1.185 183 T CB 0.132 68.999 68.868 -0.001 0.000 0.892 183 T HN 0.037 nan 8.240 nan 0.000 0.432 184 R N 2.782 123.280 120.500 -0.003 0.000 2.490 184 R HA 0.285 4.625 4.340 0.000 0.000 0.278 184 R C -1.613 174.685 176.300 -0.003 0.000 1.069 184 R CA -1.592 54.506 56.100 -0.004 0.000 1.080 184 R CB 0.809 31.106 30.300 -0.005 0.000 1.030 184 R HN 0.165 nan 8.270 nan 0.000 0.491 185 P HA -0.004 nan 4.420 nan 0.000 0.231 185 P C -0.635 176.665 177.300 -0.001 0.000 1.168 185 P CA 0.567 63.665 63.100 -0.003 0.000 0.779 185 P CB 0.425 32.123 31.700 -0.002 0.000 0.844 186 S N -2.113 113.588 115.700 0.001 0.000 2.543 186 S HA 0.280 4.750 4.470 0.000 0.000 0.274 186 S C 0.526 175.128 174.600 0.003 0.000 1.149 186 S CA -0.840 57.362 58.200 0.003 0.000 0.866 186 S CB 0.496 63.699 63.200 0.005 0.000 1.111 186 S HN -0.148 nan 8.310 nan 0.000 0.457 187 L N 1.519 122.745 121.223 0.004 0.000 1.989 187 L HA -0.027 4.313 4.340 0.000 0.000 0.211 187 L C 2.997 179.870 176.870 0.004 0.000 1.071 187 L CA 1.767 56.609 54.840 0.004 0.000 0.749 187 L CB -0.435 41.627 42.059 0.005 0.000 0.890 187 L HN 0.867 nan 8.230 nan 0.000 0.431 188 R N 0.121 120.625 120.500 0.006 0.000 2.096 188 R HA -0.181 4.159 4.340 0.000 0.000 0.235 188 R C 2.563 178.866 176.300 0.005 0.000 1.127 188 R CA 1.728 57.831 56.100 0.006 0.000 0.968 188 R CB -0.173 30.131 30.300 0.008 0.000 0.861 188 R HN 0.476 nan 8.270 nan 0.000 0.440 189 S N 0.127 115.830 115.700 0.004 0.000 2.447 189 S HA -0.049 4.421 4.470 0.000 0.000 0.233 189 S C 1.101 175.703 174.600 0.002 0.000 1.006 189 S CA 0.901 59.102 58.200 0.003 0.000 0.957 189 S CB -0.114 63.088 63.200 0.003 0.000 0.773 189 S HN 0.336 nan 8.310 nan 0.000 0.507 190 N N 1.636 120.337 118.700 0.002 0.000 2.322 190 N HA 0.216 4.956 4.740 0.000 0.000 0.216 190 N C 0.982 176.493 175.510 0.001 0.000 1.144 190 N CA 0.646 53.697 53.050 0.001 0.000 0.830 190 N CB 0.146 38.634 38.487 0.001 0.000 1.034 190 N HN 0.674 nan 8.380 nan 0.000 0.484 191 G N 0.789 109.590 108.800 0.002 0.000 2.249 191 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 191 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 191 G C 0.762 175.663 174.900 0.002 0.000 1.036 191 G CA 0.476 45.577 45.100 0.002 0.000 0.824 191 G HN 0.660 nan 8.290 nan 0.000 0.504 192 G N -0.896 107.906 108.800 0.003 0.000 2.372 192 G HA2 -0.244 3.716 3.960 0.000 0.000 0.297 192 G HA3 -0.244 3.716 3.960 0.000 0.000 0.297 192 G C 0.631 175.533 174.900 0.002 0.000 1.005 192 G CA 1.163 46.265 45.100 0.003 0.000 1.173 192 G HN 1.020 nan 8.290 nan 0.000 0.511 193 K N -0.294 120.107 120.400 0.002 0.000 2.402 193 K HA 0.267 4.587 4.320 0.000 0.000 0.204 193 K C 1.813 178.414 176.600 0.001 0.000 1.056 193 K CA 0.084 56.371 56.287 0.001 0.000 1.069 193 K CB 0.895 33.395 32.500 0.001 0.000 0.888 193 K HN 0.469 nan 8.250 nan 0.000 0.546 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925