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 3lse_1_A DATA FIRST_RESID 6 DATA SEQUENCE SQAPYLSPAV PFSGTIQGGL QDGLQITVNG TVLSSSGTRF AVNFQTGFSG DATA SEQUENCE NDIAFHFNPR FEDGGYVVCN TRQNGSWGPE ERKTHMPFQK GMPFDLCFLV DATA SEQUENCE QSSDFKVMVN GILFVQYFHR VPFHRVDTIS VNGSVQLSYI SFQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.636 174.600 0.060 0.000 1.055 6 S CA 0.000 58.246 58.200 0.077 0.000 1.107 6 S CB 0.000 63.230 63.200 0.050 0.000 0.593 7 Q N 1.408 121.262 119.800 0.089 0.000 2.322 7 Q HA 0.789 5.110 4.340 -0.031 0.000 0.265 7 Q C -0.160 175.891 176.000 0.085 0.000 0.985 7 Q CA -0.681 55.142 55.803 0.033 0.000 0.849 7 Q CB 1.628 30.307 28.738 -0.100 0.000 1.274 7 Q HN 0.744 nan 8.270 nan 0.000 0.449 8 A N 5.831 128.658 122.820 0.012 0.000 2.548 8 A HA 0.295 4.596 4.320 -0.031 0.000 0.247 8 A C -2.030 175.535 177.584 -0.031 0.000 1.067 8 A CA -0.805 51.227 52.037 -0.007 0.000 0.757 8 A CB -0.398 18.578 19.000 -0.041 0.000 0.996 8 A HN 0.697 nan 8.150 nan 0.000 0.504 9 P HA 0.170 nan 4.420 nan 0.000 0.274 9 P C -1.137 176.133 177.300 -0.051 0.000 1.246 9 P CA -0.053 63.085 63.100 0.064 0.000 0.795 9 P CB 0.330 32.047 31.700 0.028 0.000 1.006 10 Y N 0.422 120.831 120.300 0.183 0.000 2.452 10 Y HA 0.257 4.787 4.550 -0.032 0.000 0.348 10 Y C 0.683 176.603 175.900 0.033 0.000 0.985 10 Y CA -0.100 58.064 58.100 0.107 0.000 1.214 10 Y CB 0.213 38.710 38.460 0.062 0.000 1.136 10 Y HN 0.036 nan 8.280 nan 0.000 0.523 11 L N 3.434 124.739 121.223 0.136 0.000 2.257 11 L HA 0.252 4.573 4.340 -0.031 0.000 0.290 11 L C 0.348 177.250 176.870 0.054 0.000 1.044 11 L CA -0.567 54.318 54.840 0.075 0.000 0.810 11 L CB 0.979 43.052 42.059 0.024 0.000 1.193 11 L HN 0.779 nan 8.230 nan 0.000 0.425 12 S N 1.966 117.680 115.700 0.023 0.000 3.697 12 S HA -0.091 4.360 4.470 -0.031 0.000 0.388 12 S C -2.210 172.368 174.600 -0.036 0.000 0.941 12 S CA -0.429 57.759 58.200 -0.020 0.000 1.247 12 S CB -1.561 61.634 63.200 -0.008 0.000 0.904 12 S HN 0.549 nan 8.310 nan 0.000 0.518 13 P HA 0.566 nan 4.420 nan 0.000 0.281 13 P C 0.059 177.310 177.300 -0.081 0.000 1.252 13 P CA -0.285 62.735 63.100 -0.133 0.000 0.778 13 P CB 0.627 31.954 31.700 -0.623 0.000 0.895 14 A N 2.955 125.800 122.820 0.042 0.000 2.483 14 A HA 0.171 4.472 4.320 -0.031 0.000 0.238 14 A C 0.615 178.248 177.584 0.082 0.000 1.070 14 A CA -0.074 51.992 52.037 0.047 0.000 0.770 14 A CB -0.055 18.983 19.000 0.064 0.000 1.008 14 A HN 0.418 nan 8.150 nan 0.000 0.497 15 V N 4.283 124.223 119.914 0.045 0.000 2.843 15 V HA 0.192 4.294 4.120 -0.031 0.000 0.366 15 V C -2.248 173.888 176.094 0.070 0.000 1.283 15 V CA -0.603 61.729 62.300 0.054 0.000 1.303 15 V CB 0.356 32.170 31.823 -0.015 0.000 1.418 15 V HN 0.702 nan 8.190 nan 0.000 0.598 16 P HA 0.477 nan 4.420 nan 0.000 0.301 16 P C -1.066 176.327 177.300 0.155 0.000 1.338 16 P CA -0.309 62.850 63.100 0.098 0.000 0.834 16 P CB 1.204 32.941 31.700 0.062 0.000 0.967 17 F N 1.407 121.346 119.950 -0.019 0.000 2.578 17 F HA 0.643 5.154 4.527 -0.027 0.000 0.311 17 F C -1.065 174.709 175.800 -0.043 0.000 1.094 17 F CA -0.344 57.631 58.000 -0.043 0.000 0.923 17 F CB 2.007 40.960 39.000 -0.078 0.000 1.230 17 F HN 0.104 nan 8.300 nan 0.000 0.450 18 S N 3.169 118.246 115.700 -1.038 0.000 2.673 18 S HA 0.689 5.140 4.470 -0.031 0.000 0.256 18 S C -0.489 173.570 174.600 -0.902 0.000 1.141 18 S CA -0.482 57.307 58.200 -0.685 0.000 1.109 18 S CB 1.082 64.202 63.200 -0.134 0.000 1.101 18 S HN 1.128 nan 8.310 nan 0.000 0.471 19 G N 1.195 109.417 108.800 -0.963 0.000 2.605 19 G HA2 0.633 4.574 3.960 -0.031 0.000 0.296 19 G HA3 0.633 4.574 3.960 -0.031 0.000 0.296 19 G C -0.893 173.991 174.900 -0.027 0.000 1.304 19 G CA -0.447 44.338 45.100 -0.525 0.000 0.941 19 G HN 0.427 nan 8.290 nan 0.000 0.475 20 T N 1.044 115.735 114.554 0.229 0.000 2.845 20 T HA 0.351 4.683 4.350 -0.031 0.000 0.288 20 T C 0.513 175.290 174.700 0.128 0.000 0.980 20 T CA 0.020 62.230 62.100 0.185 0.000 1.071 20 T CB 0.537 69.538 68.868 0.221 0.000 0.941 20 T HN 0.272 nan 8.240 nan 0.000 0.487 21 I N 4.683 125.268 120.570 0.026 0.000 2.256 21 I HA 0.112 4.264 4.170 -0.031 0.000 0.294 21 I C 1.901 177.971 176.117 -0.079 0.000 1.127 21 I CA -0.290 60.940 61.300 -0.116 0.000 1.247 21 I CB 0.689 38.732 38.000 0.071 0.000 1.460 21 I HN 0.800 nan 8.210 nan 0.000 0.511 22 Q N 4.183 123.904 119.800 -0.131 0.000 2.449 22 Q HA -0.136 4.185 4.340 -0.031 0.000 0.214 22 Q C 1.186 177.181 176.000 -0.009 0.000 0.986 22 Q CA 1.661 57.438 55.803 -0.043 0.000 0.893 22 Q CB 0.000 28.706 28.738 -0.053 0.000 0.940 22 Q HN 0.812 nan 8.270 nan 0.000 0.477 23 G N -0.672 108.126 108.800 -0.003 0.000 3.342 23 G HA2 0.476 4.417 3.960 -0.031 0.000 0.252 23 G HA3 0.476 4.417 3.960 -0.031 0.000 0.252 23 G C 0.299 175.236 174.900 0.061 0.000 1.011 23 G CA 0.060 45.176 45.100 0.028 0.000 0.869 23 G HN 0.687 nan 8.290 nan 0.000 0.514 24 G N 0.084 108.931 108.800 0.078 0.000 2.758 24 G HA2 -0.158 3.783 3.960 -0.031 0.000 0.686 24 G HA3 -0.158 3.783 3.960 -0.031 0.000 0.686 24 G C -0.127 174.894 174.900 0.202 0.000 1.389 24 G CA -0.738 44.444 45.100 0.137 0.000 0.845 24 G HN 0.626 nan 8.290 nan 0.000 0.572 25 L N 1.637 123.040 121.223 0.301 0.000 2.597 25 L HA 0.130 4.451 4.340 -0.031 0.000 0.271 25 L C 0.864 178.018 176.870 0.474 0.000 1.157 25 L CA 0.294 55.367 54.840 0.387 0.000 0.928 25 L CB 0.189 42.538 42.059 0.484 0.000 1.216 25 L HN 0.491 nan 8.230 nan 0.000 0.481 26 Q N 1.998 122.000 119.800 0.336 0.000 2.306 26 Q HA 0.221 4.542 4.340 -0.031 0.000 0.265 26 Q C -0.774 175.391 176.000 0.276 0.000 1.022 26 Q CA -0.905 55.110 55.803 0.352 0.000 0.853 26 Q CB 2.481 31.303 28.738 0.141 0.000 1.327 26 Q HN 0.448 nan 8.270 nan 0.000 0.449 27 D N -0.446 120.146 120.400 0.320 0.000 2.472 27 D HA 0.223 4.845 4.640 -0.031 0.000 0.237 27 D C 1.037 177.344 176.300 0.012 0.000 1.141 27 D CA 2.070 56.097 54.000 0.045 0.000 0.875 27 D CB 0.397 41.286 40.800 0.148 0.000 1.192 27 D HN 0.719 nan 8.370 nan 0.000 0.450 28 G N 2.305 111.076 108.800 -0.049 0.000 2.279 28 G HA2 -0.253 3.689 3.960 -0.031 0.000 0.223 28 G HA3 -0.253 3.689 3.960 -0.031 0.000 0.223 28 G C 0.284 175.195 174.900 0.018 0.000 1.015 28 G CA 0.040 45.135 45.100 -0.008 0.000 0.621 28 G HN 0.654 nan 8.290 nan 0.000 0.506 29 L N 1.578 122.824 121.223 0.038 0.000 2.525 29 L HA 0.544 4.865 4.340 -0.031 0.000 0.278 29 L C 0.465 177.405 176.870 0.118 0.000 1.218 29 L CA 0.887 55.793 54.840 0.110 0.000 0.878 29 L CB 0.968 43.127 42.059 0.167 0.000 1.127 29 L HN 0.502 nan 8.230 nan 0.000 0.492 30 Q N 4.729 124.622 119.800 0.155 0.000 2.330 30 Q HA 0.617 4.939 4.340 -0.031 0.000 0.269 30 Q C -1.534 174.577 176.000 0.185 0.000 1.022 30 Q CA -0.457 55.435 55.803 0.148 0.000 0.796 30 Q CB 1.219 30.016 28.738 0.098 0.000 1.271 30 Q HN 0.706 nan 8.270 nan 0.000 0.450 31 I N 3.585 124.283 120.570 0.214 0.000 2.411 31 I HA 0.312 4.464 4.170 -0.031 0.000 0.284 31 I C -0.588 175.602 176.117 0.121 0.000 1.012 31 I CA -0.566 60.825 61.300 0.151 0.000 1.119 31 I CB 2.113 40.330 38.000 0.360 0.000 1.261 31 I HN 0.568 nan 8.210 nan 0.000 0.448 32 T N 5.458 120.016 114.554 0.008 0.000 2.845 32 T HA 0.501 4.832 4.350 -0.031 0.000 0.288 32 T C -0.118 174.510 174.700 -0.119 0.000 0.980 32 T CA -0.509 61.577 62.100 -0.024 0.000 1.071 32 T CB 1.877 70.766 68.868 0.035 0.000 0.941 32 T HN 0.178 nan 8.240 nan 0.000 0.487 33 V N 4.309 124.134 119.914 -0.148 0.000 2.407 33 V HA 0.440 4.541 4.120 -0.031 0.000 0.291 33 V C -0.125 175.738 176.094 -0.385 0.000 1.018 33 V CA -0.978 61.202 62.300 -0.201 0.000 0.842 33 V CB 1.406 33.272 31.823 0.072 0.000 0.996 33 V HN 0.832 nan 8.190 nan 0.000 0.426 34 N N 3.474 121.715 118.700 -0.765 0.000 2.372 34 N HA 0.768 5.489 4.740 -0.031 0.000 0.285 34 N C -0.229 174.782 175.510 -0.830 0.000 1.008 34 N CA 0.201 52.738 53.050 -0.856 0.000 0.880 34 N CB 2.525 40.376 38.487 -1.060 0.000 1.239 34 N HN 0.838 nan 8.380 nan 0.000 0.484 35 G N 0.684 108.778 108.800 -1.176 0.000 2.634 35 G HA2 0.556 4.497 3.960 -0.031 0.000 0.309 35 G HA3 0.556 4.497 3.960 -0.031 0.000 0.309 35 G C -1.781 172.513 174.900 -1.010 0.000 1.299 35 G CA -0.343 44.168 45.100 -0.981 0.000 0.798 35 G HN 0.391 nan 8.290 nan 0.000 0.490 36 T N -0.025 114.180 114.554 -0.583 0.000 3.295 36 T HA 0.457 4.788 4.350 -0.031 0.000 0.331 36 T C -0.553 174.041 174.700 -0.177 0.000 1.142 36 T CA -0.396 61.531 62.100 -0.287 0.000 1.078 36 T CB 1.641 70.379 68.868 -0.217 0.000 1.150 36 T HN 0.608 nan 8.240 nan 0.000 0.465 37 V N 4.227 124.107 119.914 -0.057 0.000 2.614 37 V HA 0.309 4.410 4.120 -0.031 0.000 0.291 37 V C 0.643 176.666 176.094 -0.119 0.000 1.049 37 V CA -0.664 61.580 62.300 -0.094 0.000 1.038 37 V CB 0.524 32.353 31.823 0.011 0.000 0.980 37 V HN 0.711 nan 8.190 nan 0.000 0.481 38 L N 3.760 124.910 121.223 -0.122 0.000 2.453 38 L HA 0.237 4.559 4.340 -0.031 0.000 0.261 38 L C 1.329 178.119 176.870 -0.132 0.000 1.179 38 L CA 0.002 54.778 54.840 -0.106 0.000 0.813 38 L CB 1.445 43.458 42.059 -0.075 0.000 1.110 38 L HN 0.874 nan 8.230 nan 0.000 0.466 39 S N -1.256 114.382 115.700 -0.104 0.000 2.597 39 S HA 0.032 4.483 4.470 -0.031 0.000 0.224 39 S C 0.702 175.260 174.600 -0.070 0.000 0.955 39 S CA -0.304 57.835 58.200 -0.102 0.000 0.933 39 S CB -0.152 62.999 63.200 -0.082 0.000 0.788 39 S HN 0.709 nan 8.310 nan 0.000 0.488 40 S N 2.065 117.731 115.700 -0.057 0.000 2.580 40 S HA 0.096 4.547 4.470 -0.031 0.000 0.261 40 S C 1.507 176.092 174.600 -0.025 0.000 1.366 40 S CA 0.121 58.301 58.200 -0.032 0.000 0.996 40 S CB 0.405 63.593 63.200 -0.021 0.000 0.902 40 S HN 0.688 nan 8.310 nan 0.000 0.566 41 S N 0.948 116.642 115.700 -0.009 0.000 2.440 41 S HA 0.058 4.509 4.470 -0.031 0.000 0.238 41 S C 1.143 175.753 174.600 0.017 0.000 1.010 41 S CA 0.354 58.556 58.200 0.003 0.000 0.972 41 S CB -1.559 61.646 63.200 0.008 0.000 0.774 41 S HN 1.277 nan 8.310 nan 0.000 0.501 42 G N 1.357 110.170 108.800 0.022 0.000 2.380 42 G HA2 0.383 4.324 3.960 -0.031 0.000 0.242 42 G HA3 0.383 4.324 3.960 -0.031 0.000 0.242 42 G C 0.472 175.415 174.900 0.072 0.000 1.298 42 G CA 0.151 45.281 45.100 0.049 0.000 0.878 42 G HN 0.484 nan 8.290 nan 0.000 0.542 43 T N -0.898 113.723 114.554 0.111 0.000 3.200 43 T HA 0.423 4.754 4.350 -0.031 0.000 0.284 43 T C 0.564 175.421 174.700 0.261 0.000 1.009 43 T CA -0.455 61.762 62.100 0.196 0.000 0.907 43 T CB 0.230 69.186 68.868 0.148 0.000 1.120 43 T HN 0.544 nan 8.240 nan 0.000 0.534 44 R N 0.675 121.292 120.500 0.194 0.000 2.707 44 R HA 0.717 5.038 4.340 -0.031 0.000 0.272 44 R C -1.671 174.741 176.300 0.186 0.000 1.011 44 R CA -0.988 55.160 56.100 0.080 0.000 0.893 44 R CB 1.907 32.183 30.300 -0.039 0.000 1.233 44 R HN 0.341 nan 8.270 nan 0.000 0.464 45 F N -0.736 119.189 119.950 -0.041 0.000 2.643 45 F HA 0.950 5.464 4.527 -0.021 0.000 0.314 45 F C -1.543 174.186 175.800 -0.118 0.000 1.096 45 F CA -1.235 56.737 58.000 -0.047 0.000 0.953 45 F CB 1.886 40.875 39.000 -0.019 0.000 1.345 45 F HN 0.587 nan 8.300 nan 0.000 0.468 46 A N 1.411 124.256 122.820 0.041 0.000 2.455 46 A HA 0.717 5.019 4.320 -0.031 0.000 0.300 46 A C -1.980 175.635 177.584 0.052 0.000 1.040 46 A CA -0.823 51.117 52.037 -0.161 0.000 0.697 46 A CB 1.601 20.486 19.000 -0.191 0.000 1.265 46 A HN 0.835 nan 8.150 nan 0.000 0.407 47 V N 3.733 123.666 119.914 0.033 0.000 2.350 47 V HA 0.348 4.449 4.120 -0.031 0.000 0.276 47 V C -0.554 175.382 176.094 -0.264 0.000 1.028 47 V CA -0.740 61.538 62.300 -0.035 0.000 0.860 47 V CB 1.141 33.005 31.823 0.068 0.000 0.990 47 V HN 0.823 nan 8.190 nan 0.000 0.453 48 N N 4.275 122.808 118.700 -0.277 0.000 2.342 48 N HA 0.524 5.245 4.740 -0.031 0.000 0.293 48 N C -1.164 174.106 175.510 -0.400 0.000 1.026 48 N CA -0.301 52.623 53.050 -0.210 0.000 0.857 48 N CB 2.111 40.596 38.487 -0.004 0.000 1.256 48 N HN 0.418 nan 8.380 nan 0.000 0.484 49 F N 1.854 121.687 119.950 -0.196 0.000 2.388 49 F HA 0.308 4.816 4.527 -0.032 0.000 0.358 49 F C 0.800 176.607 175.800 0.011 0.000 1.122 49 F CA -0.518 57.431 58.000 -0.085 0.000 1.056 49 F CB 1.082 40.021 39.000 -0.103 0.000 1.155 49 F HN 0.295 nan 8.300 nan 0.000 0.461 50 Q N 0.217 120.083 119.800 0.110 0.000 2.687 50 Q HA 0.643 4.965 4.340 -0.031 0.000 0.305 50 Q C -1.398 174.603 176.000 0.002 0.000 1.006 50 Q CA -1.295 54.536 55.803 0.047 0.000 0.763 50 Q CB 1.840 30.556 28.738 -0.036 0.000 1.506 50 Q HN 0.385 nan 8.270 nan 0.000 0.459 51 T N 0.433 114.973 114.554 -0.023 0.000 2.832 51 T HA 0.621 4.952 4.350 -0.031 0.000 0.313 51 T C 0.461 175.094 174.700 -0.112 0.000 1.035 51 T CA 0.101 62.172 62.100 -0.048 0.000 0.950 51 T CB 0.302 69.163 68.868 -0.012 0.000 0.984 51 T HN 1.072 nan 8.240 nan 0.000 0.486 52 G N 2.444 111.100 108.800 -0.239 0.000 2.568 52 G HA2 -0.171 3.771 3.960 -0.031 0.000 0.222 52 G HA3 -0.171 3.771 3.960 -0.031 0.000 0.222 52 G C -0.218 174.366 174.900 -0.527 0.000 1.321 52 G CA -0.382 44.518 45.100 -0.333 0.000 0.893 52 G HN 0.567 nan 8.290 nan 0.000 0.569 53 F N 0.465 120.393 119.950 -0.037 0.000 2.706 53 F HA 0.383 4.890 4.527 -0.032 0.000 0.313 53 F C 2.369 178.140 175.800 -0.048 0.000 1.096 53 F CA 0.844 58.810 58.000 -0.056 0.000 1.219 53 F CB 0.762 39.722 39.000 -0.067 0.000 1.051 53 F HN 0.502 nan 8.300 nan 0.000 0.568 54 S N 0.820 116.573 115.700 0.087 0.000 2.359 54 S HA -0.091 4.360 4.470 -0.031 0.000 0.222 54 S C 2.225 176.821 174.600 -0.007 0.000 1.038 54 S CA 2.075 60.292 58.200 0.028 0.000 1.051 54 S CB -0.843 62.357 63.200 0.001 0.000 0.944 54 S HN 0.683 nan 8.310 nan 0.000 0.433 55 G N 0.545 109.323 108.800 -0.036 0.000 2.155 55 G HA2 -0.276 3.665 3.960 -0.031 0.000 0.257 55 G HA3 -0.276 3.665 3.960 -0.031 0.000 0.257 55 G C 0.584 175.416 174.900 -0.113 0.000 0.983 55 G CA 0.792 45.858 45.100 -0.056 0.000 0.676 55 G HN 0.553 nan 8.290 nan 0.000 0.528 56 N N 1.124 119.760 118.700 -0.108 0.000 2.422 56 N HA 0.216 4.938 4.740 -0.031 0.000 0.181 56 N C -0.129 175.273 175.510 -0.180 0.000 1.080 56 N CA 1.219 54.174 53.050 -0.157 0.000 0.893 56 N CB 0.254 38.676 38.487 -0.108 0.000 0.973 56 N HN 0.756 nan 8.380 nan 0.000 0.456 57 D N -0.477 119.848 120.400 -0.126 0.000 2.323 57 D HA 0.256 4.877 4.640 -0.031 0.000 0.242 57 D C -0.801 175.479 176.300 -0.034 0.000 1.347 57 D CA -0.155 53.789 54.000 -0.094 0.000 0.988 57 D CB 0.079 40.846 40.800 -0.055 0.000 1.314 57 D HN -0.030 nan 8.370 nan 0.000 0.564 58 I N 1.580 122.134 120.570 -0.026 0.000 2.330 58 I HA 0.451 4.603 4.170 -0.031 0.000 0.289 58 I C 1.308 177.529 176.117 0.173 0.000 1.001 58 I CA -0.874 60.467 61.300 0.068 0.000 1.193 58 I CB 1.946 39.990 38.000 0.073 0.000 1.345 58 I HN 0.550 nan 8.210 nan 0.000 0.461 59 A N 6.770 129.735 122.820 0.242 0.000 1.969 59 A HA -0.052 4.249 4.320 -0.031 0.000 0.218 59 A C 0.532 178.378 177.584 0.437 0.000 1.169 59 A CA 1.497 53.739 52.037 0.342 0.000 0.635 59 A CB 0.121 19.369 19.000 0.414 0.000 0.810 59 A HN 0.566 nan 8.150 nan 0.000 0.445 60 F N -0.385 119.634 119.950 0.114 0.000 2.787 60 F HA 0.463 4.972 4.527 -0.029 0.000 0.340 60 F C -1.245 174.539 175.800 -0.027 0.000 1.232 60 F CA -1.838 56.073 58.000 -0.149 0.000 1.051 60 F CB 0.553 39.142 39.000 -0.685 0.000 1.330 60 F HN 0.226 nan 8.300 nan 0.000 0.522 61 H N 6.313 125.371 119.070 -0.020 0.000 2.511 61 H HA 0.537 5.076 4.556 -0.029 0.000 0.328 61 H C -1.953 173.226 175.328 -0.247 0.000 1.044 61 H CA -0.675 55.320 56.048 -0.088 0.000 1.212 61 H CB 1.156 31.047 29.762 0.215 0.000 1.428 61 H HN 0.466 nan 8.280 nan 0.000 0.483 62 F N 6.202 125.650 119.950 -0.836 0.000 2.382 62 F HA 0.329 4.834 4.527 -0.037 0.000 0.361 62 F C -1.111 174.275 175.800 -0.691 0.000 1.109 62 F CA -0.598 57.002 58.000 -0.666 0.000 1.031 62 F CB 0.705 39.331 39.000 -0.624 0.000 1.234 62 F HN 0.686 nan 8.300 nan 0.000 0.445 63 N N 8.012 126.098 118.700 -1.023 0.000 2.746 63 N HA 0.359 5.080 4.740 -0.031 0.000 0.250 63 N C -3.004 171.957 175.510 -0.915 0.000 1.146 63 N CA -1.777 50.717 53.050 -0.926 0.000 0.828 63 N CB 1.309 39.368 38.487 -0.713 0.000 1.158 63 N HN 0.231 nan 8.380 nan 0.000 0.519 64 P HA 0.115 nan 4.420 nan 0.000 0.268 64 P C -0.993 175.770 177.300 -0.894 0.000 1.204 64 P CA 0.273 62.783 63.100 -0.983 0.000 0.768 64 P CB 0.632 31.695 31.700 -1.062 0.000 0.842 65 R N 2.473 122.430 120.500 -0.906 0.000 2.575 65 R HA 0.437 4.758 4.340 -0.031 0.000 0.293 65 R C -0.805 175.064 176.300 -0.719 0.000 0.983 65 R CA -0.554 55.097 56.100 -0.748 0.000 0.887 65 R CB 1.351 31.142 30.300 -0.849 0.000 1.184 65 R HN 0.371 nan 8.270 nan 0.000 0.445 66 F N 2.862 122.731 119.950 -0.136 0.000 2.461 66 F HA 0.231 4.754 4.527 -0.007 0.000 0.321 66 F C 0.396 176.192 175.800 -0.007 0.000 1.203 66 F CA -0.318 57.660 58.000 -0.037 0.000 1.238 66 F CB 0.461 39.464 39.000 0.004 0.000 1.528 66 F HN 0.387 nan 8.300 nan 0.000 0.554 67 E N -1.703 118.559 120.200 0.104 0.000 2.430 67 E HA 0.293 4.624 4.350 -0.031 0.000 0.279 67 E C -0.830 175.910 176.600 0.234 0.000 1.003 67 E CA -0.931 55.557 56.400 0.147 0.000 0.801 67 E CB 1.428 31.199 29.700 0.118 0.000 1.313 67 E HN 0.016 nan 8.360 nan 0.000 0.459 68 D N -0.266 120.241 120.400 0.177 0.000 3.039 68 D HA -0.209 4.412 4.640 -0.031 0.000 0.222 68 D C 0.919 177.288 176.300 0.115 0.000 1.179 68 D CA 2.497 56.574 54.000 0.127 0.000 0.880 68 D CB -1.331 39.522 40.800 0.087 0.000 1.115 68 D HN 1.059 nan 8.370 nan 0.000 0.416 69 G N -1.690 107.187 108.800 0.129 0.000 2.194 69 G HA2 0.218 4.160 3.960 -0.031 0.000 0.236 69 G HA3 0.218 4.160 3.960 -0.031 0.000 0.236 69 G C 0.680 175.660 174.900 0.133 0.000 0.987 69 G CA 0.625 45.791 45.100 0.111 0.000 0.635 69 G HN 1.585 nan 8.290 nan 0.000 0.520 70 G N -0.908 107.995 108.800 0.172 0.000 3.322 70 G HA2 0.528 4.469 3.960 -0.031 0.000 0.686 70 G HA3 0.528 4.469 3.960 -0.031 0.000 0.686 70 G C -0.508 174.481 174.900 0.148 0.000 1.015 70 G CA 0.178 45.319 45.100 0.070 0.000 0.826 70 G HN 2.263 nan 8.290 nan 0.000 0.538 71 Y N -1.432 118.783 120.300 -0.141 0.000 2.620 71 Y HA 0.692 5.225 4.550 -0.028 0.000 0.331 71 Y C -0.731 175.057 175.900 -0.186 0.000 1.173 71 Y CA -1.666 56.372 58.100 -0.102 0.000 1.076 71 Y CB 0.680 39.096 38.460 -0.074 0.000 1.336 71 Y HN 0.817 nan 8.280 nan 0.000 0.459 72 V N 3.028 122.875 119.914 -0.112 0.000 2.483 72 V HA 0.658 4.759 4.120 -0.031 0.000 0.295 72 V C -0.556 175.429 176.094 -0.182 0.000 1.035 72 V CA -0.918 61.194 62.300 -0.312 0.000 0.896 72 V CB 1.548 33.251 31.823 -0.201 0.000 0.986 72 V HN 0.718 nan 8.190 nan 0.000 0.447 73 V N 3.634 123.373 119.914 -0.292 0.000 2.417 73 V HA 0.395 4.497 4.120 -0.031 0.000 0.291 73 V C -0.116 175.896 176.094 -0.137 0.000 1.024 73 V CA -0.380 61.849 62.300 -0.119 0.000 0.861 73 V CB 1.530 33.294 31.823 -0.099 0.000 0.985 73 V HN 1.017 nan 8.190 nan 0.000 0.436 74 C N 4.865 124.188 119.300 0.038 0.000 2.391 74 C HA 0.799 5.240 4.460 -0.031 0.000 0.339 74 C C 0.329 175.485 174.990 0.277 0.000 1.205 74 C CA -0.455 58.656 59.018 0.154 0.000 1.937 74 C CB 1.175 29.094 27.740 0.299 0.000 2.341 74 C HN 0.956 nan 8.230 nan 0.000 0.516 75 N N -0.586 118.319 118.700 0.342 0.000 3.308 75 N HA 0.549 5.270 4.740 -0.031 0.000 0.276 75 N C -1.738 174.112 175.510 0.566 0.000 1.533 75 N CA -0.233 53.086 53.050 0.448 0.000 0.878 75 N CB 2.131 40.779 38.487 0.269 0.000 1.566 75 N HN 0.642 nan 8.380 nan 0.000 0.546 76 T N 0.875 115.774 114.554 0.574 0.000 3.071 76 T HA 0.436 4.767 4.350 -0.031 0.000 0.311 76 T C -0.921 173.957 174.700 0.298 0.000 1.042 76 T CA -0.486 61.885 62.100 0.452 0.000 1.028 76 T CB 1.467 70.590 68.868 0.425 0.000 1.068 76 T HN 0.348 nan 8.240 nan 0.000 0.451 77 R N 2.673 123.218 120.500 0.075 0.000 2.338 77 R HA 0.485 4.807 4.340 -0.031 0.000 0.317 77 R C -0.624 175.605 176.300 -0.118 0.000 0.968 77 R CA -0.641 55.317 56.100 -0.236 0.000 0.849 77 R CB 0.857 30.722 30.300 -0.726 0.000 1.128 77 R HN 0.628 nan 8.270 nan 0.000 0.448 78 Q N 2.404 122.139 119.800 -0.109 0.000 2.337 78 Q HA 0.218 4.539 4.340 -0.031 0.000 0.270 78 Q C -0.701 175.242 176.000 -0.095 0.000 1.043 78 Q CA -1.047 54.718 55.803 -0.063 0.000 0.794 78 Q CB 1.898 30.633 28.738 -0.005 0.000 1.281 78 Q HN 0.806 nan 8.270 nan 0.000 0.446 79 N N 0.855 119.504 118.700 -0.085 0.000 2.698 79 N HA -0.284 4.437 4.740 -0.031 0.000 0.258 79 N C 0.535 175.975 175.510 -0.117 0.000 0.978 79 N CA 0.670 53.671 53.050 -0.082 0.000 0.777 79 N CB -1.571 36.887 38.487 -0.049 0.000 0.907 79 N HN 1.231 nan 8.380 nan 0.000 0.543 80 G N -1.381 107.308 108.800 -0.186 0.000 2.198 80 G HA2 -0.247 3.694 3.960 -0.031 0.000 0.260 80 G HA3 -0.247 3.694 3.960 -0.031 0.000 0.260 80 G C -0.000 174.731 174.900 -0.281 0.000 1.025 80 G CA 0.559 45.512 45.100 -0.245 0.000 0.769 80 G HN 1.910 nan 8.290 nan 0.000 0.507 81 S N -1.240 114.287 115.700 -0.289 0.000 2.736 81 S HA 0.553 5.004 4.470 -0.031 0.000 0.285 81 S C -0.497 174.027 174.600 -0.127 0.000 1.163 81 S CA -0.948 57.149 58.200 -0.171 0.000 1.025 81 S CB 0.865 64.030 63.200 -0.059 0.000 1.030 81 S HN 0.485 nan 8.310 nan 0.000 0.486 82 W N 3.150 124.451 121.300 0.001 0.000 2.446 82 W HA 0.500 5.141 4.660 -0.031 0.000 0.316 82 W C 1.360 177.898 176.519 0.032 0.000 1.376 82 W CA -0.123 57.227 57.345 0.008 0.000 1.300 82 W CB 0.598 30.052 29.460 -0.010 0.000 1.351 82 W HN 1.078 nan 8.180 nan 0.000 0.530 83 G N 4.711 113.697 108.800 0.310 0.000 2.590 83 G HA2 0.172 4.113 3.960 -0.031 0.000 0.276 83 G HA3 0.172 4.113 3.960 -0.031 0.000 0.276 83 G C -2.269 172.756 174.900 0.209 0.000 1.337 83 G CA -1.049 44.184 45.100 0.222 0.000 1.030 83 G HN 0.271 nan 8.290 nan 0.000 0.534 84 P HA 0.175 nan 4.420 nan 0.000 0.281 84 P C -0.198 177.181 177.300 0.131 0.000 1.252 84 P CA -0.107 63.060 63.100 0.112 0.000 0.778 84 P CB 1.067 32.814 31.700 0.077 0.000 0.895 85 E N 2.388 122.645 120.200 0.095 0.000 2.425 85 E HA 0.101 4.432 4.350 -0.031 0.000 0.258 85 E C -0.114 176.558 176.600 0.120 0.000 1.151 85 E CA -0.072 56.390 56.400 0.103 0.000 0.958 85 E CB 0.526 30.247 29.700 0.035 0.000 0.968 85 E HN 0.474 nan 8.360 nan 0.000 0.451 86 E N 0.797 121.095 120.200 0.163 0.000 2.212 86 E HA 0.406 4.737 4.350 -0.031 0.000 0.268 86 E C -0.676 175.984 176.600 0.100 0.000 0.902 86 E CA -0.658 55.821 56.400 0.131 0.000 0.779 86 E CB 1.886 31.700 29.700 0.189 0.000 1.172 86 E HN 0.219 nan 8.360 nan 0.000 0.409 87 R N 1.827 122.363 120.500 0.061 0.000 2.621 87 R HA 0.426 4.747 4.340 -0.031 0.000 0.292 87 R C -0.540 175.777 176.300 0.028 0.000 0.969 87 R CA -1.001 55.136 56.100 0.062 0.000 0.887 87 R CB 1.793 32.133 30.300 0.066 0.000 1.180 87 R HN 0.187 nan 8.270 nan 0.000 0.450 88 K N 0.947 121.359 120.400 0.021 0.000 2.123 88 K HA 0.194 4.495 4.320 -0.031 0.000 0.259 88 K C 0.869 177.549 176.600 0.135 0.000 0.960 88 K CA -0.256 56.043 56.287 0.020 0.000 0.872 88 K CB 2.111 34.531 32.500 -0.133 0.000 1.079 88 K HN 0.716 nan 8.250 nan 0.000 0.440 89 T N -2.447 112.192 114.554 0.141 0.000 3.014 89 T HA -0.010 4.321 4.350 -0.031 0.000 0.250 89 T C 0.785 175.601 174.700 0.194 0.000 1.060 89 T CA 0.140 62.332 62.100 0.154 0.000 1.040 89 T CB -0.281 68.632 68.868 0.074 0.000 0.971 89 T HN 0.661 nan 8.240 nan 0.000 0.497 90 H N 1.189 120.327 119.070 0.114 0.000 3.107 90 H HA 0.207 4.742 4.556 -0.034 0.000 0.342 90 H C -0.136 175.264 175.328 0.119 0.000 1.076 90 H CA 0.415 56.555 56.048 0.153 0.000 1.356 90 H CB 0.287 30.240 29.762 0.317 0.000 1.281 90 H HN 0.349 nan 8.280 nan 0.000 0.604 91 M N 6.815 126.566 119.600 0.252 0.000 2.213 91 M HA 0.274 4.735 4.480 -0.031 0.000 0.243 91 M C -2.632 173.566 176.300 -0.170 0.000 0.979 91 M CA -1.518 53.758 55.300 -0.039 0.000 1.037 91 M CB 1.844 34.419 32.600 -0.041 0.000 2.200 91 M HN 0.337 nan 8.290 nan 0.000 0.465 92 P HA 0.239 nan 4.420 nan 0.000 0.255 92 P C -0.953 175.982 177.300 -0.607 0.000 1.248 92 P CA 0.489 63.185 63.100 -0.673 0.000 0.807 92 P CB -0.126 30.843 31.700 -1.218 0.000 1.150 93 F N -0.282 119.646 119.950 -0.037 0.000 2.458 93 F HA 0.509 5.012 4.527 -0.040 0.000 0.330 93 F C 0.842 176.759 175.800 0.195 0.000 1.082 93 F CA -0.959 57.095 58.000 0.090 0.000 0.995 93 F CB 1.051 40.133 39.000 0.137 0.000 1.170 93 F HN -0.335 nan 8.300 nan 0.000 0.478 94 Q N 1.578 121.595 119.800 0.361 0.000 2.274 94 Q HA 0.342 4.664 4.340 -0.031 0.000 0.260 94 Q C -0.708 175.394 176.000 0.170 0.000 0.974 94 Q CA -1.085 54.855 55.803 0.229 0.000 0.876 94 Q CB 1.937 30.756 28.738 0.135 0.000 1.297 94 Q HN 0.485 nan 8.270 nan 0.000 0.446 95 K N 0.486 120.884 120.400 -0.004 0.000 2.489 95 K HA 0.080 4.381 4.320 -0.031 0.000 0.278 95 K C 0.731 177.310 176.600 -0.035 0.000 1.000 95 K CA 0.983 57.200 56.287 -0.116 0.000 1.012 95 K CB 0.256 32.610 32.500 -0.243 0.000 0.903 95 K HN 0.978 nan 8.250 nan 0.000 0.485 96 G N 1.945 110.722 108.800 -0.037 0.000 2.176 96 G HA2 -0.291 3.650 3.960 -0.031 0.000 0.253 96 G HA3 -0.291 3.650 3.960 -0.031 0.000 0.253 96 G C -0.168 174.729 174.900 -0.006 0.000 0.979 96 G CA 0.347 45.431 45.100 -0.028 0.000 0.641 96 G HN 0.540 nan 8.290 nan 0.000 0.530 97 M N 1.328 120.947 119.600 0.033 0.000 2.321 97 M HA 0.676 5.137 4.480 -0.031 0.000 0.315 97 M C -2.651 173.680 176.300 0.052 0.000 1.052 97 M CA -2.340 52.989 55.300 0.048 0.000 0.936 97 M CB 2.053 34.707 32.600 0.089 0.000 1.639 97 M HN -0.104 nan 8.290 nan 0.000 0.433 98 P HA 0.247 nan 4.420 nan 0.000 0.276 98 P C -1.460 175.808 177.300 -0.053 0.000 1.243 98 P CA -0.037 62.975 63.100 -0.146 0.000 0.768 98 P CB -0.216 31.387 31.700 -0.162 0.000 0.856 99 F N 0.116 120.054 119.950 -0.020 0.000 2.399 99 F HA 0.505 5.005 4.527 -0.045 0.000 0.334 99 F C 0.170 175.947 175.800 -0.039 0.000 1.097 99 F CA -0.903 57.129 58.000 0.052 0.000 1.076 99 F CB 0.751 39.901 39.000 0.251 0.000 1.162 99 F HN 0.100 nan 8.300 nan 0.000 0.495 100 D N 3.600 124.084 120.400 0.139 0.000 2.380 100 D HA 0.239 4.860 4.640 -0.031 0.000 0.230 100 D C -1.224 175.150 176.300 0.122 0.000 1.154 100 D CA -0.056 53.968 54.000 0.039 0.000 0.859 100 D CB 1.661 42.471 40.800 0.017 0.000 1.045 100 D HN 0.481 nan 8.370 nan 0.000 0.495 101 L N 4.374 125.673 121.223 0.127 0.000 2.305 101 L HA 0.369 4.690 4.340 -0.031 0.000 0.284 101 L C -1.268 175.441 176.870 -0.268 0.000 1.013 101 L CA -0.749 54.078 54.840 -0.023 0.000 0.819 101 L CB 1.431 43.555 42.059 0.108 0.000 1.227 101 L HN 0.352 nan 8.230 nan 0.000 0.417 102 C N 6.054 125.130 119.300 -0.373 0.000 2.322 102 C HA 0.650 5.091 4.460 -0.031 0.000 0.324 102 C C -0.821 173.952 174.990 -0.362 0.000 1.249 102 C CA -0.752 58.112 59.018 -0.257 0.000 1.453 102 C CB -0.502 27.181 27.740 -0.094 0.000 2.145 102 C HN 0.677 nan 8.230 nan 0.000 0.466 103 F N 6.555 126.547 119.950 0.070 0.000 2.404 103 F HA 0.586 5.094 4.527 -0.031 0.000 0.354 103 F C 0.095 175.951 175.800 0.094 0.000 1.122 103 F CA -0.788 57.268 58.000 0.094 0.000 1.080 103 F CB 1.009 40.064 39.000 0.092 0.000 1.131 103 F HN 0.284 nan 8.300 nan 0.000 0.471 104 L N 4.798 126.153 121.223 0.221 0.000 2.307 104 L HA 0.597 4.918 4.340 -0.031 0.000 0.284 104 L C -0.726 176.138 176.870 -0.011 0.000 1.023 104 L CA -0.992 53.902 54.840 0.090 0.000 0.810 104 L CB 1.648 43.725 42.059 0.030 0.000 1.231 104 L HN 0.305 nan 8.230 nan 0.000 0.423 105 V N 5.573 125.412 119.914 -0.125 0.000 2.383 105 V HA 0.502 4.603 4.120 -0.031 0.000 0.275 105 V C 0.181 176.041 176.094 -0.390 0.000 1.036 105 V CA -0.662 61.386 62.300 -0.420 0.000 0.889 105 V CB 1.132 32.672 31.823 -0.471 0.000 0.985 105 V HN 0.758 nan 8.190 nan 0.000 0.459 106 Q N 2.394 121.941 119.800 -0.420 0.000 2.572 106 Q HA 0.505 4.827 4.340 -0.031 0.000 0.284 106 Q C 1.011 176.927 176.000 -0.141 0.000 1.091 106 Q CA -0.748 54.917 55.803 -0.229 0.000 0.840 106 Q CB 1.727 30.368 28.738 -0.162 0.000 1.433 106 Q HN 0.589 nan 8.270 nan 0.000 0.471 107 S N 0.720 116.421 115.700 0.002 0.000 2.348 107 S HA -0.144 4.307 4.470 -0.031 0.000 0.221 107 S C 1.753 176.504 174.600 0.251 0.000 1.033 107 S CA 1.986 60.267 58.200 0.134 0.000 1.010 107 S CB -0.151 63.115 63.200 0.112 0.000 0.891 107 S HN 0.728 nan 8.310 nan 0.000 0.442 108 S N 0.954 116.771 115.700 0.195 0.000 2.492 108 S HA 0.128 4.579 4.470 -0.031 0.000 0.218 108 S C 0.100 174.765 174.600 0.110 0.000 1.016 108 S CA 0.144 58.504 58.200 0.268 0.000 0.916 108 S CB -0.145 63.208 63.200 0.255 0.000 0.791 108 S HN 0.602 nan 8.310 nan 0.000 0.513 109 D N -0.464 119.747 120.400 -0.314 0.000 2.643 109 D HA 0.440 5.062 4.640 -0.031 0.000 0.283 109 D C -1.466 174.312 176.300 -0.869 0.000 1.242 109 D CA -0.955 52.553 54.000 -0.820 0.000 0.863 109 D CB -0.072 40.170 40.800 -0.931 0.000 1.382 109 D HN 0.064 nan 8.370 nan 0.000 0.444 110 F N 0.190 119.738 119.950 -0.669 0.000 2.408 110 F HA 0.381 4.890 4.527 -0.030 0.000 0.344 110 F C 0.967 176.608 175.800 -0.265 0.000 1.112 110 F CA -0.415 57.367 58.000 -0.363 0.000 1.096 110 F CB 1.571 40.362 39.000 -0.349 0.000 1.129 110 F HN -0.106 nan 8.300 nan 0.000 0.486 111 K N 3.324 123.733 120.400 0.015 0.000 2.281 111 K HA 0.425 4.726 4.320 -0.031 0.000 0.272 111 K C -1.059 175.602 176.600 0.102 0.000 1.048 111 K CA -0.552 55.740 56.287 0.008 0.000 0.898 111 K CB 1.600 34.075 32.500 -0.040 0.000 1.128 111 K HN 0.326 nan 8.250 nan 0.000 0.460 112 V N 5.855 125.840 119.914 0.118 0.000 2.322 112 V HA 0.152 4.254 4.120 -0.031 0.000 0.258 112 V C 0.218 176.301 176.094 -0.018 0.000 1.074 112 V CA -0.476 61.848 62.300 0.040 0.000 0.909 112 V CB 0.366 32.274 31.823 0.142 0.000 1.090 112 V HN 0.672 nan 8.190 nan 0.000 0.486 113 M N 5.054 124.601 119.600 -0.088 0.000 2.162 113 M HA 0.391 4.852 4.480 -0.031 0.000 0.356 113 M C -0.554 175.685 176.300 -0.100 0.000 1.303 113 M CA -0.255 55.012 55.300 -0.055 0.000 1.116 113 M CB 1.010 33.585 32.600 -0.042 0.000 1.632 113 M HN 0.249 nan 8.290 nan 0.000 0.469 114 V N 5.318 125.188 119.914 -0.072 0.000 2.311 114 V HA 0.241 4.343 4.120 -0.031 0.000 0.275 114 V C 0.113 176.180 176.094 -0.045 0.000 1.022 114 V CA -0.674 61.561 62.300 -0.108 0.000 0.830 114 V CB 0.450 32.075 31.823 -0.330 0.000 1.012 114 V HN 0.968 nan 8.190 nan 0.000 0.452 115 N N 3.658 122.361 118.700 0.005 0.000 2.756 115 N HA -0.176 4.546 4.740 -0.031 0.000 0.248 115 N C 1.041 176.558 175.510 0.012 0.000 1.062 115 N CA 1.254 54.317 53.050 0.022 0.000 0.696 115 N CB -1.227 37.281 38.487 0.033 0.000 0.946 115 N HN 1.521 nan 8.380 nan 0.000 0.548 116 G N -0.770 108.032 108.800 0.004 0.000 2.305 116 G HA2 -0.282 3.659 3.960 -0.031 0.000 0.287 116 G HA3 -0.282 3.659 3.960 -0.031 0.000 0.287 116 G C -0.031 174.877 174.900 0.013 0.000 1.036 116 G CA 0.747 45.851 45.100 0.007 0.000 0.887 116 G HN 0.624 nan 8.290 nan 0.000 0.505 117 I N -0.990 119.589 120.570 0.015 0.000 2.619 117 I HA 0.428 4.579 4.170 -0.031 0.000 0.292 117 I C 0.012 176.153 176.117 0.041 0.000 1.100 117 I CA -1.291 60.028 61.300 0.032 0.000 1.043 117 I CB 2.030 40.058 38.000 0.046 0.000 1.239 117 I HN 0.069 nan 8.210 nan 0.000 0.420 118 L N 5.421 126.671 121.223 0.044 0.000 2.369 118 L HA 0.224 4.545 4.340 -0.031 0.000 0.279 118 L C 0.054 176.967 176.870 0.070 0.000 1.108 118 L CA 0.498 55.362 54.840 0.039 0.000 0.852 118 L CB 0.340 42.407 42.059 0.013 0.000 1.169 118 L HN 0.590 nan 8.230 nan 0.000 0.452 119 F N 6.243 126.129 119.950 -0.107 0.000 2.138 119 F HA 0.329 4.843 4.527 -0.021 0.000 0.283 119 F C 0.247 175.969 175.800 -0.130 0.000 1.100 119 F CA 0.899 58.781 58.000 -0.196 0.000 1.189 119 F CB 0.206 39.066 39.000 -0.233 0.000 1.060 119 F HN 0.219 nan 8.300 nan 0.000 0.492 120 V N 1.123 120.854 119.914 -0.304 0.000 2.962 120 V HA 0.395 4.496 4.120 -0.031 0.000 0.313 120 V C -0.909 175.141 176.094 -0.074 0.000 1.099 120 V CA -0.985 61.145 62.300 -0.283 0.000 0.971 120 V CB 1.322 33.013 31.823 -0.219 0.000 1.028 120 V HN 0.348 nan 8.190 nan 0.000 0.430 121 Q N 2.057 121.790 119.800 -0.111 0.000 2.316 121 Q HA 0.509 4.830 4.340 -0.031 0.000 0.264 121 Q C -2.354 173.496 176.000 -0.249 0.000 0.987 121 Q CA -0.579 55.111 55.803 -0.188 0.000 0.852 121 Q CB 2.345 30.916 28.738 -0.279 0.000 1.287 121 Q HN 0.904 nan 8.270 nan 0.000 0.448 122 Y N 3.687 123.699 120.300 -0.479 0.000 2.350 122 Y HA 0.460 4.992 4.550 -0.030 0.000 0.338 122 Y C -1.681 173.872 175.900 -0.578 0.000 0.961 122 Y CA -0.946 56.853 58.100 -0.501 0.000 1.100 122 Y CB 1.135 39.182 38.460 -0.690 0.000 1.179 122 Y HN 0.598 nan 8.280 nan 0.000 0.454 123 F N 5.173 124.806 119.950 -0.529 0.000 2.420 123 F HA 0.255 4.764 4.527 -0.030 0.000 0.352 123 F C 0.541 176.142 175.800 -0.331 0.000 1.108 123 F CA -0.539 57.224 58.000 -0.395 0.000 1.162 123 F CB 0.443 39.285 39.000 -0.265 0.000 1.118 123 F HN 0.438 nan 8.300 nan 0.000 0.510 124 H N 4.436 123.586 119.070 0.133 0.000 3.094 124 H HA 0.043 4.581 4.556 -0.031 0.000 0.320 124 H C 0.778 176.193 175.328 0.146 0.000 1.000 124 H CA 0.426 56.596 56.048 0.203 0.000 1.413 124 H CB 0.682 30.566 29.762 0.203 0.000 1.405 124 H HN 0.711 nan 8.280 nan 0.000 0.586 125 R N 2.264 122.927 120.500 0.273 0.000 2.105 125 R HA 0.081 4.402 4.340 -0.031 0.000 0.214 125 R C 1.077 177.482 176.300 0.175 0.000 1.091 125 R CA 0.604 56.812 56.100 0.181 0.000 1.007 125 R CB 0.232 30.630 30.300 0.163 0.000 0.912 125 R HN 0.415 nan 8.270 nan 0.000 0.450 126 V N -0.034 120.010 119.914 0.217 0.000 3.096 126 V HA 0.533 4.635 4.120 -0.031 0.000 0.319 126 V C -2.513 173.660 176.094 0.131 0.000 1.082 126 V CA -2.602 59.785 62.300 0.145 0.000 1.022 126 V CB 1.453 33.360 31.823 0.140 0.000 1.103 126 V HN -0.050 nan 8.190 nan 0.000 0.455 127 P HA 0.317 nan 4.420 nan 0.000 0.277 127 P C 0.049 177.303 177.300 -0.077 0.000 1.240 127 P CA -0.346 62.685 63.100 -0.114 0.000 0.798 127 P CB 0.662 32.191 31.700 -0.285 0.000 0.979 128 F N 0.046 119.892 119.950 -0.174 0.000 2.619 128 F HA 0.062 4.571 4.527 -0.030 0.000 0.293 128 F C 1.866 177.683 175.800 0.028 0.000 1.119 128 F CA 0.341 58.303 58.000 -0.063 0.000 1.445 128 F CB -1.142 37.712 39.000 -0.244 0.000 1.119 128 F HN 0.357 nan 8.300 nan 0.000 0.573 129 H N 0.134 118.919 119.070 -0.474 0.000 2.547 129 H HA 0.284 4.821 4.556 -0.032 0.000 0.266 129 H C 1.222 176.505 175.328 -0.075 0.000 0.988 129 H CA 0.148 56.059 56.048 -0.229 0.000 1.147 129 H CB -0.462 29.096 29.762 -0.340 0.000 1.365 129 H HN 0.379 nan 8.280 nan 0.000 0.589 130 R N 0.721 121.153 120.500 -0.114 0.000 2.275 130 R HA 0.124 4.445 4.340 -0.031 0.000 0.199 130 R C 0.160 176.485 176.300 0.041 0.000 0.989 130 R CA -0.000 56.076 56.100 -0.039 0.000 1.016 130 R CB 0.533 30.791 30.300 -0.071 0.000 0.918 130 R HN 0.041 nan 8.270 nan 0.000 0.473 131 V N 3.354 123.336 119.914 0.114 0.000 2.439 131 V HA -0.039 4.063 4.120 -0.031 0.000 0.271 131 V C 0.364 176.545 176.094 0.143 0.000 1.040 131 V CA 0.515 62.914 62.300 0.165 0.000 1.002 131 V CB 1.113 33.123 31.823 0.312 0.000 1.000 131 V HN 0.347 nan 8.190 nan 0.000 0.477 132 D N 1.833 122.264 120.400 0.051 0.000 2.500 132 D HA 0.102 4.723 4.640 -0.031 0.000 0.218 132 D C 0.375 176.638 176.300 -0.061 0.000 1.140 132 D CA 0.004 54.011 54.000 0.010 0.000 0.830 132 D CB 0.682 41.467 40.800 -0.025 0.000 1.055 132 D HN 0.463 nan 8.370 nan 0.000 0.512 133 T N 0.963 115.450 114.554 -0.112 0.000 2.916 133 T HA 0.496 4.828 4.350 -0.031 0.000 0.298 133 T C -0.824 173.792 174.700 -0.140 0.000 1.031 133 T CA -0.629 61.325 62.100 -0.242 0.000 0.993 133 T CB 2.248 70.728 68.868 -0.646 0.000 1.045 133 T HN 0.132 nan 8.240 nan 0.000 0.454 134 I N 3.103 123.599 120.570 -0.124 0.000 2.377 134 I HA 0.705 4.856 4.170 -0.031 0.000 0.293 134 I C -0.211 175.799 176.117 -0.179 0.000 0.987 134 I CA -0.127 61.026 61.300 -0.246 0.000 1.185 134 I CB 0.982 38.866 38.000 -0.194 0.000 1.341 134 I HN 0.712 nan 8.210 nan 0.000 0.455 135 S N 6.659 122.250 115.700 -0.182 0.000 2.570 135 S HA 0.840 5.291 4.470 -0.031 0.000 0.286 135 S C -1.303 173.307 174.600 0.017 0.000 1.099 135 S CA -0.537 57.620 58.200 -0.073 0.000 0.913 135 S CB 2.045 65.194 63.200 -0.085 0.000 1.085 135 S HN 0.463 nan 8.310 nan 0.000 0.480 136 V N 2.994 122.995 119.914 0.144 0.000 2.841 136 V HA 0.710 4.811 4.120 -0.031 0.000 0.310 136 V C -0.883 175.296 176.094 0.141 0.000 1.090 136 V CA -0.804 61.579 62.300 0.139 0.000 0.930 136 V CB 1.643 33.549 31.823 0.138 0.000 1.014 136 V HN 1.145 nan 8.190 nan 0.000 0.425 137 N N 1.663 120.450 118.700 0.144 0.000 2.853 137 N HA 0.908 5.629 4.740 -0.031 0.000 0.258 137 N C -0.143 175.459 175.510 0.153 0.000 1.444 137 N CA 0.034 53.159 53.050 0.126 0.000 0.837 137 N CB 1.989 40.540 38.487 0.106 0.000 1.489 137 N HN 1.300 nan 8.380 nan 0.000 0.529 138 G N -0.260 108.612 108.800 0.119 0.000 2.445 138 G HA2 -0.022 3.919 3.960 -0.031 0.000 0.212 138 G HA3 -0.022 3.919 3.960 -0.031 0.000 0.212 138 G C -0.717 174.246 174.900 0.105 0.000 1.217 138 G CA -0.164 45.018 45.100 0.136 0.000 1.002 138 G HN 1.772 nan 8.290 nan 0.000 0.574 139 S N -0.281 115.502 115.700 0.138 0.000 3.334 139 S HA 0.625 5.076 4.470 -0.031 0.000 0.188 139 S C -0.161 174.430 174.600 -0.016 0.000 1.404 139 S CA 0.325 58.562 58.200 0.061 0.000 1.040 139 S CB 0.787 64.026 63.200 0.066 0.000 1.352 139 S HN 1.986 nan 8.310 nan 0.000 0.501 140 V N 1.231 121.084 119.914 -0.102 0.000 3.007 140 V HA 0.569 4.670 4.120 -0.031 0.000 0.311 140 V C -1.452 174.527 176.094 -0.192 0.000 1.120 140 V CA -0.611 61.521 62.300 -0.279 0.000 0.980 140 V CB 2.319 33.770 31.823 -0.619 0.000 1.033 140 V HN 0.766 nan 8.190 nan 0.000 0.429 141 Q N 3.518 123.185 119.800 -0.221 0.000 2.337 141 Q HA 0.613 4.935 4.340 -0.031 0.000 0.266 141 Q C -1.726 174.125 176.000 -0.249 0.000 1.023 141 Q CA -0.708 54.984 55.803 -0.185 0.000 0.829 141 Q CB 2.130 30.778 28.738 -0.150 0.000 1.306 141 Q HN 0.738 nan 8.270 nan 0.000 0.449 142 L N 2.238 123.328 121.223 -0.221 0.000 2.280 142 L HA 0.287 4.608 4.340 -0.031 0.000 0.287 142 L C 0.858 177.595 176.870 -0.222 0.000 1.023 142 L CA -0.143 54.531 54.840 -0.276 0.000 0.819 142 L CB 1.695 43.581 42.059 -0.288 0.000 1.212 142 L HN 0.746 nan 8.230 nan 0.000 0.420 143 S N 2.659 118.212 115.700 -0.245 0.000 2.355 143 S HA -0.032 4.419 4.470 -0.031 0.000 0.222 143 S C -0.248 174.356 174.600 0.006 0.000 1.031 143 S CA 1.149 59.279 58.200 -0.117 0.000 0.993 143 S CB 0.090 63.227 63.200 -0.105 0.000 0.859 143 S HN 0.639 nan 8.310 nan 0.000 0.453 144 Y N -1.762 118.429 120.300 -0.181 0.000 2.702 144 Y HA 0.674 5.206 4.550 -0.030 0.000 0.336 144 Y C -1.941 173.870 175.900 -0.149 0.000 1.203 144 Y CA -1.468 56.550 58.100 -0.138 0.000 1.072 144 Y CB 0.760 39.166 38.460 -0.090 0.000 1.327 144 Y HN -0.092 nan 8.280 nan 0.000 0.456 145 I N 3.528 124.189 120.570 0.153 0.000 2.478 145 I HA 0.544 4.695 4.170 -0.031 0.000 0.287 145 I C -0.877 175.316 176.117 0.127 0.000 1.042 145 I CA -0.686 60.639 61.300 0.042 0.000 1.067 145 I CB 2.233 40.236 38.000 0.005 0.000 1.233 145 I HN 0.813 nan 8.210 nan 0.000 0.431 146 S N 5.105 120.793 115.700 -0.020 0.000 2.599 146 S HA 0.779 5.230 4.470 -0.031 0.000 0.294 146 S C -1.054 173.343 174.600 -0.339 0.000 1.094 146 S CA -0.673 57.505 58.200 -0.037 0.000 0.931 146 S CB 1.920 65.200 63.200 0.133 0.000 1.093 146 S HN 0.292 nan 8.310 nan 0.000 0.488 147 F N 0.744 120.793 119.950 0.166 0.000 2.493 147 F HA 0.714 5.225 4.527 -0.028 0.000 0.329 147 F C 0.290 176.159 175.800 0.115 0.000 1.126 147 F CA -0.386 57.711 58.000 0.161 0.000 0.937 147 F CB 2.134 41.233 39.000 0.164 0.000 1.146 147 F HN 0.823 nan 8.300 nan 0.000 0.442 148 Q N 0.000 119.948 119.800 0.246 0.000 2.315 148 Q HA 0.000 4.321 4.340 -0.031 0.000 0.214 148 Q CA 0.000 55.898 55.803 0.159 0.000 1.022 148 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481