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 1qsm_1_B DATA FIRST_RESID 8 DATA SEQUENCE NITVRFVTEN DKEGWQRLWK SYQDFYEVSF PDDLDDFNFG RFLDPNIKMW DATA SEQUENCE AAVAVESSSE KIIGMINFFN HMTTWDFKDK IYINDLYVDE NSRVKGAGGK DATA SEQUENCE LIQFVYDEAD KLGTPSVYWC TDESNHRAQL LYVKVGYKAP KILYKRKGY 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.491 175.510 -0.031 0.000 1.280 8 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 8 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 9 I N -0.147 120.399 120.570 -0.040 0.000 2.603 9 I HA 0.688 4.858 4.170 0.001 0.000 0.300 9 I C -0.593 175.487 176.117 -0.061 0.000 1.017 9 I CA -0.767 60.501 61.300 -0.052 0.000 1.098 9 I CB 2.156 40.119 38.000 -0.062 0.000 1.279 9 I HN 0.801 nan 8.210 nan 0.000 0.437 10 T N 1.372 115.879 114.554 -0.078 0.000 2.900 10 T HA 0.743 5.094 4.350 0.001 0.000 0.303 10 T C -0.915 173.684 174.700 -0.168 0.000 1.142 10 T CA -0.741 61.300 62.100 -0.098 0.000 1.007 10 T CB 1.872 70.697 68.868 -0.071 0.000 1.156 10 T HN 0.218 nan 8.240 nan 0.000 0.490 11 V N 2.358 122.116 119.914 -0.259 0.000 2.680 11 V HA 0.898 5.018 4.120 0.001 0.000 0.309 11 V C -0.140 175.495 176.094 -0.765 0.000 1.052 11 V CA -1.026 60.963 62.300 -0.518 0.000 0.908 11 V CB 1.632 33.066 31.823 -0.649 0.000 1.001 11 V HN 1.210 nan 8.190 nan 0.000 0.431 12 R N 2.321 122.341 120.500 -0.799 0.000 2.692 12 R HA 0.597 4.938 4.340 0.001 0.000 0.269 12 R C -1.396 174.637 176.300 -0.444 0.000 1.030 12 R CA -0.895 54.839 56.100 -0.611 0.000 0.882 12 R CB 1.016 31.215 30.300 -0.169 0.000 1.250 12 R HN 0.351 nan 8.270 nan 0.000 0.465 13 F N 1.316 121.240 119.950 -0.043 0.000 2.589 13 F HA 0.097 4.625 4.527 0.001 0.000 0.352 13 F C 1.366 177.149 175.800 -0.029 0.000 1.168 13 F CA -0.188 57.831 58.000 0.032 0.000 1.353 13 F CB 0.657 39.736 39.000 0.133 0.000 1.116 13 F HN 0.329 nan 8.300 nan 0.000 0.608 14 V N -0.086 119.910 119.914 0.136 0.000 2.963 14 V HA 0.505 4.625 4.120 0.001 0.000 0.306 14 V C 0.128 176.273 176.094 0.084 0.000 1.077 14 V CA -0.363 61.978 62.300 0.068 0.000 1.124 14 V CB 0.827 32.590 31.823 -0.100 0.000 0.987 14 V HN 0.884 nan 8.190 nan 0.000 0.487 15 T N -0.892 113.758 114.554 0.161 0.000 2.858 15 T HA 0.468 4.818 4.350 0.001 0.000 0.285 15 T C 0.659 175.516 174.700 0.262 0.000 1.052 15 T CA -0.486 61.702 62.100 0.147 0.000 1.009 15 T CB 1.842 70.778 68.868 0.114 0.000 1.241 15 T HN 0.621 nan 8.240 nan 0.000 0.542 16 E N 0.658 120.976 120.200 0.197 0.000 2.160 16 E HA -0.138 4.213 4.350 0.001 0.000 0.195 16 E C 1.690 178.369 176.600 0.131 0.000 0.991 16 E CA 1.112 57.635 56.400 0.205 0.000 0.810 16 E CB -0.227 29.537 29.700 0.107 0.000 0.742 16 E HN 0.521 nan 8.360 nan 0.000 0.466 17 N N 1.164 119.930 118.700 0.109 0.000 2.331 17 N HA -0.099 4.642 4.740 0.001 0.000 0.180 17 N C 0.977 176.532 175.510 0.075 0.000 1.019 17 N CA 0.707 53.798 53.050 0.069 0.000 0.881 17 N CB -0.072 38.452 38.487 0.062 0.000 0.972 17 N HN 0.198 nan 8.380 nan 0.000 0.435 18 D N 0.751 121.240 120.400 0.148 0.000 2.355 18 D HA -0.059 4.581 4.640 0.001 0.000 0.218 18 D C 1.677 178.057 176.300 0.133 0.000 1.004 18 D CA 0.238 54.348 54.000 0.183 0.000 0.880 18 D CB 0.184 41.141 40.800 0.261 0.000 0.911 18 D HN 0.339 nan 8.370 nan 0.000 0.528 19 K N 1.170 121.464 120.400 -0.176 0.000 2.074 19 K HA -0.202 4.118 4.320 0.001 0.000 0.209 19 K C 1.725 178.197 176.600 -0.212 0.000 1.048 19 K CA 1.155 56.976 56.287 -0.777 0.000 0.926 19 K CB 0.274 32.185 32.500 -0.981 0.000 0.713 19 K HN -0.091 nan 8.250 nan 0.000 0.444 20 E N -0.358 119.797 120.200 -0.076 0.000 2.031 20 E HA -0.150 4.201 4.350 0.001 0.000 0.193 20 E C 2.092 178.735 176.600 0.072 0.000 0.994 20 E CA 1.546 57.951 56.400 0.007 0.000 0.800 20 E CB -0.525 29.180 29.700 0.008 0.000 0.752 20 E HN 0.563 nan 8.360 nan 0.000 0.447 21 G N -0.150 108.709 108.800 0.098 0.000 2.422 21 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 21 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 21 G C 1.442 176.444 174.900 0.170 0.000 1.140 21 G CA 0.594 45.764 45.100 0.117 0.000 0.775 21 G HN 0.333 nan 8.290 nan 0.000 0.545 22 W N 1.196 122.540 121.300 0.073 0.000 2.381 22 W HA -0.048 4.612 4.660 0.001 0.000 0.301 22 W C 2.731 179.355 176.519 0.176 0.000 1.205 22 W CA 1.582 59.016 57.345 0.148 0.000 1.285 22 W CB 0.000 29.624 29.460 0.272 0.000 1.133 22 W HN 0.254 nan 8.180 nan 0.000 0.521 23 Q N -0.131 119.822 119.800 0.254 0.000 2.224 23 Q HA -0.220 4.120 4.340 0.001 0.000 0.203 23 Q C 2.281 178.316 176.000 0.059 0.000 0.970 23 Q CA 1.549 57.440 55.803 0.147 0.000 0.865 23 Q CB -0.387 28.484 28.738 0.223 0.000 0.922 23 Q HN 0.382 nan 8.270 nan 0.000 0.445 24 R N 0.811 121.333 120.500 0.036 0.000 2.075 24 R HA -0.106 4.235 4.340 0.001 0.000 0.232 24 R C 2.000 178.266 176.300 -0.058 0.000 1.126 24 R CA 0.968 57.073 56.100 0.007 0.000 0.963 24 R CB -0.060 30.257 30.300 0.028 0.000 0.858 24 R HN 0.226 nan 8.270 nan 0.000 0.435 25 L N -0.555 120.612 121.223 -0.093 0.000 2.156 25 L HA -0.129 4.211 4.340 0.001 0.000 0.208 25 L C 2.435 179.122 176.870 -0.305 0.000 1.095 25 L CA 0.793 55.526 54.840 -0.180 0.000 0.770 25 L CB -0.604 41.413 42.059 -0.070 0.000 0.914 25 L HN 0.447 nan 8.230 nan 0.000 0.439 26 W N 1.963 122.932 121.300 -0.551 0.000 2.363 26 W HA -0.207 4.454 4.660 0.001 0.000 0.296 26 W C 2.140 178.542 176.519 -0.195 0.000 1.212 26 W CA 1.343 58.386 57.345 -0.503 0.000 1.260 26 W CB 0.117 29.060 29.460 -0.862 0.000 1.131 26 W HN 0.112 nan 8.180 nan 0.000 0.530 27 K N 0.238 120.557 120.400 -0.135 0.000 2.001 27 K HA -0.124 4.197 4.320 0.001 0.000 0.208 27 K C 2.259 178.711 176.600 -0.247 0.000 1.048 27 K CA 1.887 58.067 56.287 -0.178 0.000 0.932 27 K CB -0.569 31.890 32.500 -0.068 0.000 0.715 27 K HN -0.094 nan 8.250 nan 0.000 0.437 28 S N 0.652 116.182 115.700 -0.284 0.000 2.374 28 S HA -0.216 4.254 4.470 0.001 0.000 0.227 28 S C 1.771 176.077 174.600 -0.490 0.000 1.037 28 S CA 1.433 59.415 58.200 -0.364 0.000 1.024 28 S CB -0.446 62.479 63.200 -0.458 0.000 0.861 28 S HN 0.329 nan 8.310 nan 0.000 0.456 29 Y N 2.267 122.069 120.300 -0.831 0.000 2.181 29 Y HA -0.203 4.348 4.550 0.001 0.000 0.288 29 Y C 2.351 178.161 175.900 -0.150 0.000 1.146 29 Y CA 1.693 59.497 58.100 -0.493 0.000 1.164 29 Y CB -0.530 37.713 38.460 -0.362 0.000 0.982 29 Y HN 0.292 nan 8.280 nan 0.000 0.515 30 Q N -0.331 119.260 119.800 -0.350 0.000 2.119 30 Q HA -0.175 4.165 4.340 0.001 0.000 0.201 30 Q C 1.675 177.486 176.000 -0.316 0.000 0.972 30 Q CA 1.422 56.932 55.803 -0.488 0.000 0.847 30 Q CB -0.104 28.244 28.738 -0.650 0.000 0.903 30 Q HN 0.500 nan 8.270 nan 0.000 0.433 31 D N 0.479 120.746 120.400 -0.221 0.000 2.097 31 D HA -0.167 4.473 4.640 0.001 0.000 0.195 31 D C 1.504 177.730 176.300 -0.123 0.000 0.989 31 D CA 0.832 54.743 54.000 -0.148 0.000 0.827 31 D CB -0.428 40.316 40.800 -0.092 0.000 0.966 31 D HN 0.144 nan 8.370 nan 0.000 0.456 32 F N 0.736 120.568 119.950 -0.196 0.000 2.063 32 F HA -0.294 4.233 4.527 0.001 0.000 0.298 32 F C 2.006 177.626 175.800 -0.301 0.000 1.109 32 F CA 1.538 59.415 58.000 -0.205 0.000 1.212 32 F CB -0.739 38.169 39.000 -0.153 0.000 0.973 32 F HN -0.007 nan 8.300 nan 0.000 0.480 33 Y N 0.785 120.817 120.300 -0.446 0.000 2.632 33 Y HA 0.002 4.553 4.550 0.001 0.000 0.301 33 Y C 0.729 176.397 175.900 -0.387 0.000 1.172 33 Y CA 0.872 58.677 58.100 -0.493 0.000 1.328 33 Y CB -0.526 37.705 38.460 -0.381 0.000 1.016 33 Y HN 0.241 nan 8.280 nan 0.000 0.529 34 E N -0.725 119.335 120.200 -0.233 0.000 2.476 34 E HA -0.199 4.152 4.350 0.001 0.000 0.251 34 E C -0.509 175.983 176.600 -0.180 0.000 1.130 34 E CA 0.397 56.682 56.400 -0.192 0.000 0.736 34 E CB -2.041 27.553 29.700 -0.176 0.000 1.298 34 E HN 0.305 nan 8.360 nan 0.000 0.400 35 V N -4.305 115.457 119.914 -0.254 0.000 3.181 35 V HA 0.858 4.978 4.120 0.001 0.000 0.314 35 V C 0.018 175.865 176.094 -0.413 0.000 1.173 35 V CA -0.554 61.552 62.300 -0.324 0.000 1.052 35 V CB 2.452 34.009 31.823 -0.443 0.000 1.123 35 V HN 0.013 nan 8.190 nan 0.000 0.454 36 S N 0.303 115.757 115.700 -0.410 0.000 2.609 36 S HA 0.628 5.098 4.470 0.001 0.000 0.250 36 S C -1.072 173.438 174.600 -0.150 0.000 1.112 36 S CA -0.503 57.513 58.200 -0.306 0.000 1.102 36 S CB 0.066 63.183 63.200 -0.139 0.000 1.124 36 S HN 0.585 nan 8.310 nan 0.000 0.460 37 F N 3.121 123.067 119.950 -0.007 0.000 2.370 37 F HA 0.445 4.972 4.527 0.001 0.000 0.324 37 F C -1.630 174.236 175.800 0.111 0.000 1.116 37 F CA -2.309 55.737 58.000 0.077 0.000 1.123 37 F CB 0.381 39.481 39.000 0.168 0.000 1.238 37 F HN 0.308 nan 8.300 nan 0.000 0.536 38 P HA -0.049 nan 4.420 nan 0.000 0.266 38 P C 0.226 177.677 177.300 0.252 0.000 1.195 38 P CA 0.164 63.393 63.100 0.215 0.000 0.768 38 P CB 0.545 32.339 31.700 0.157 0.000 0.838 39 D N 1.635 122.147 120.400 0.188 0.000 2.263 39 D HA -0.163 4.478 4.640 0.001 0.000 0.208 39 D C 0.869 177.284 176.300 0.192 0.000 0.971 39 D CA 1.087 55.204 54.000 0.196 0.000 0.867 39 D CB 0.016 40.895 40.800 0.132 0.000 0.929 39 D HN 0.432 nan 8.370 nan 0.000 0.492 40 D N -0.128 120.364 120.400 0.153 0.000 2.347 40 D HA -0.116 4.524 4.640 0.001 0.000 0.213 40 D C 2.168 178.565 176.300 0.163 0.000 0.985 40 D CA -0.155 53.920 54.000 0.125 0.000 0.879 40 D CB -0.678 40.160 40.800 0.064 0.000 0.919 40 D HN 0.246 nan 8.370 nan 0.000 0.526 41 L N 0.727 122.083 121.223 0.222 0.000 2.201 41 L HA -0.121 4.220 4.340 0.001 0.000 0.212 41 L C 0.746 177.776 176.870 0.266 0.000 1.105 41 L CA 1.565 56.566 54.840 0.269 0.000 0.775 41 L CB -0.194 42.051 42.059 0.311 0.000 0.913 41 L HN -0.174 nan 8.230 nan 0.000 0.440 42 D N 0.228 120.812 120.400 0.306 0.000 2.084 42 D HA -0.195 4.445 4.640 0.001 0.000 0.194 42 D C 1.791 178.155 176.300 0.108 0.000 0.990 42 D CA 1.439 55.582 54.000 0.238 0.000 0.826 42 D CB -0.173 40.834 40.800 0.345 0.000 0.971 42 D HN 0.378 nan 8.370 nan 0.000 0.453 43 D N -0.366 120.103 120.400 0.116 0.000 2.178 43 D HA -0.131 4.509 4.640 0.001 0.000 0.202 43 D C 1.933 178.251 176.300 0.030 0.000 0.974 43 D CA 0.379 54.416 54.000 0.062 0.000 0.841 43 D CB -0.300 40.544 40.800 0.073 0.000 0.953 43 D HN 0.245 nan 8.370 nan 0.000 0.478 44 F N 1.884 121.767 119.950 -0.112 0.000 2.113 44 F HA -0.182 4.345 4.527 0.000 0.000 0.297 44 F C 2.074 177.667 175.800 -0.345 0.000 1.103 44 F CA 0.939 58.832 58.000 -0.179 0.000 1.248 44 F CB 0.120 39.043 39.000 -0.129 0.000 0.999 44 F HN -0.195 nan 8.300 nan 0.000 0.475 45 N N 0.446 118.849 118.700 -0.494 0.000 2.058 45 N HA -0.219 4.521 4.740 0.001 0.000 0.191 45 N C 1.748 176.306 175.510 -1.587 0.000 1.037 45 N CA 1.555 53.991 53.050 -1.023 0.000 0.848 45 N CB -0.982 37.043 38.487 -0.771 0.000 1.021 45 N HN 0.296 nan 8.380 nan 0.000 0.422 46 F N 1.397 120.640 119.950 -1.178 0.000 2.161 46 F HA -0.063 4.464 4.527 0.000 0.000 0.300 46 F C 2.281 177.690 175.800 -0.652 0.000 1.089 46 F CA 1.391 58.837 58.000 -0.923 0.000 1.282 46 F CB -0.604 38.078 39.000 -0.530 0.000 1.010 46 F HN 0.079 nan 8.300 nan 0.000 0.485 47 G N -0.464 108.078 108.800 -0.429 0.000 2.422 47 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 47 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 47 G C 1.796 176.404 174.900 -0.486 0.000 1.146 47 G CA 0.732 45.624 45.100 -0.346 0.000 0.769 47 G HN 0.283 nan 8.290 nan 0.000 0.547 48 R N -0.697 119.356 120.500 -0.746 0.000 2.090 48 R HA 0.096 4.437 4.340 0.001 0.000 0.228 48 R C 2.302 178.246 176.300 -0.594 0.000 1.110 48 R CA 0.855 56.528 56.100 -0.712 0.000 0.973 48 R CB -0.395 29.379 30.300 -0.876 0.000 0.869 48 R HN 0.334 nan 8.270 nan 0.000 0.440 49 F N 0.848 120.429 119.950 -0.615 0.000 2.134 49 F HA -0.100 4.428 4.527 0.001 0.000 0.299 49 F C 1.956 177.446 175.800 -0.517 0.000 1.097 49 F CA 0.907 58.532 58.000 -0.625 0.000 1.264 49 F CB -0.659 37.830 39.000 -0.851 0.000 1.001 49 F HN -0.054 nan 8.300 nan 0.000 0.479 50 L N -0.920 120.102 121.223 -0.336 0.000 2.341 50 L HA -0.026 4.315 4.340 0.001 0.000 0.214 50 L C 0.544 177.291 176.870 -0.205 0.000 1.115 50 L CA 0.350 55.046 54.840 -0.240 0.000 0.820 50 L CB -0.425 41.521 42.059 -0.188 0.000 0.944 50 L HN -0.057 nan 8.230 nan 0.000 0.452 51 D N 1.809 122.057 120.400 -0.254 0.000 2.338 51 D HA 0.041 4.682 4.640 0.001 0.000 0.255 51 D C -1.416 174.748 176.300 -0.227 0.000 1.237 51 D CA -2.011 51.857 54.000 -0.219 0.000 0.883 51 D CB 1.342 41.996 40.800 -0.243 0.000 1.087 51 D HN 0.003 nan 8.370 nan 0.000 0.485 52 P HA -0.083 nan 4.420 nan 0.000 0.230 52 P C 0.328 177.549 177.300 -0.131 0.000 1.158 52 P CA 0.595 63.615 63.100 -0.133 0.000 0.769 52 P CB 0.453 32.105 31.700 -0.080 0.000 0.807 53 N N -0.598 118.018 118.700 -0.140 0.000 2.398 53 N HA 0.144 4.884 4.740 0.001 0.000 0.188 53 N C 0.422 175.833 175.510 -0.166 0.000 1.122 53 N CA 0.260 53.238 53.050 -0.120 0.000 0.866 53 N CB -0.000 38.432 38.487 -0.092 0.000 0.970 53 N HN 0.216 nan 8.380 nan 0.000 0.462 54 I N 0.671 121.088 120.570 -0.255 0.000 2.362 54 I HA 0.175 4.346 4.170 0.001 0.000 0.289 54 I C -0.067 175.741 176.117 -0.515 0.000 0.994 54 I CA -0.642 60.464 61.300 -0.324 0.000 1.158 54 I CB 1.726 39.513 38.000 -0.354 0.000 1.315 54 I HN -0.186 nan 8.210 nan 0.000 0.451 55 K N 7.167 127.270 120.400 -0.496 0.000 3.000 55 K HA 0.255 4.575 4.320 0.001 0.000 0.265 55 K C -0.335 175.571 176.600 -1.157 0.000 1.260 55 K CA 0.181 55.932 56.287 -0.894 0.000 1.209 55 K CB -0.049 32.258 32.500 -0.320 0.000 1.484 55 K HN 0.509 nan 8.250 nan 0.000 0.283 56 M N 1.369 120.269 119.600 -1.166 0.000 2.204 56 M HA 0.348 4.828 4.480 0.001 0.000 0.293 56 M C -1.758 174.153 176.300 -0.650 0.000 0.994 56 M CA -0.509 54.422 55.300 -0.616 0.000 0.925 56 M CB 1.390 33.801 32.600 -0.316 0.000 1.577 56 M HN 0.193 nan 8.290 nan 0.000 0.439 57 W N 2.796 123.876 121.300 -0.368 0.000 2.967 57 W HA 0.864 5.525 4.660 0.001 0.000 0.342 57 W C -0.974 174.988 176.519 -0.928 0.000 1.162 57 W CA -1.200 55.806 57.345 -0.566 0.000 1.085 57 W CB 1.934 30.999 29.460 -0.658 0.000 1.460 57 W HN 0.749 nan 8.180 nan 0.000 0.584 58 A N 0.509 123.018 122.820 -0.517 0.000 2.488 58 A HA 0.797 5.117 4.320 0.001 0.000 0.298 58 A C -1.439 176.101 177.584 -0.073 0.000 1.044 58 A CA -0.489 51.167 52.037 -0.635 0.000 0.693 58 A CB 1.254 19.216 19.000 -1.729 0.000 1.272 58 A HN 0.710 nan 8.150 nan 0.000 0.402 59 A N 0.772 123.625 122.820 0.056 0.000 2.354 59 A HA 0.900 5.221 4.320 0.001 0.000 0.321 59 A C -1.018 176.503 177.584 -0.105 0.000 1.125 59 A CA -0.731 51.239 52.037 -0.113 0.000 0.799 59 A CB 1.683 20.495 19.000 -0.314 0.000 1.293 59 A HN 1.905 nan 8.150 nan 0.000 0.452 60 V N 0.361 120.168 119.914 -0.179 0.000 2.709 60 V HA 0.695 4.816 4.120 0.001 0.000 0.308 60 V C 0.046 176.047 176.094 -0.155 0.000 1.062 60 V CA -0.090 62.169 62.300 -0.067 0.000 0.901 60 V CB 1.775 33.632 31.823 0.057 0.000 1.003 60 V HN 1.542 nan 8.190 nan 0.000 0.425 61 A N 5.611 128.368 122.820 -0.106 0.000 2.301 61 A HA 0.825 5.145 4.320 0.001 0.000 0.298 61 A C -0.858 176.686 177.584 -0.068 0.000 1.185 61 A CA -0.329 51.636 52.037 -0.120 0.000 0.830 61 A CB 1.042 19.977 19.000 -0.108 0.000 1.112 61 A HN 0.953 nan 8.150 nan 0.000 0.508 62 V N 2.449 122.320 119.914 -0.072 0.000 2.841 62 V HA 0.309 4.429 4.120 0.001 0.000 0.310 62 V C -0.308 175.762 176.094 -0.040 0.000 1.090 62 V CA -0.783 61.493 62.300 -0.040 0.000 0.930 62 V CB 1.990 33.794 31.823 -0.031 0.000 1.014 62 V HN 0.995 nan 8.190 nan 0.000 0.425 63 E N 1.583 121.768 120.200 -0.026 0.000 2.229 63 E HA 0.261 4.612 4.350 0.001 0.000 0.283 63 E C 0.505 177.094 176.600 -0.018 0.000 1.030 63 E CA -0.233 56.153 56.400 -0.024 0.000 0.836 63 E CB 1.341 31.030 29.700 -0.019 0.000 1.068 63 E HN 0.676 nan 8.360 nan 0.000 0.401 64 S N 1.801 117.489 115.700 -0.020 0.000 2.400 64 S HA -0.215 4.256 4.470 0.001 0.000 0.232 64 S C 1.886 176.481 174.600 -0.009 0.000 1.025 64 S CA 1.611 59.802 58.200 -0.014 0.000 0.993 64 S CB -0.099 63.093 63.200 -0.015 0.000 0.808 64 S HN 0.650 nan 8.310 nan 0.000 0.478 65 S N 1.432 117.126 115.700 -0.009 0.000 2.309 65 S HA -0.017 4.453 4.470 0.001 0.000 0.206 65 S C 1.997 176.595 174.600 -0.003 0.000 1.028 65 S CA 1.057 59.253 58.200 -0.006 0.000 0.972 65 S CB -1.116 62.080 63.200 -0.007 0.000 0.961 65 S HN 0.398 nan 8.310 nan 0.000 0.449 66 S N 0.459 116.157 115.700 -0.003 0.000 2.419 66 S HA -0.134 4.336 4.470 0.001 0.000 0.235 66 S C 0.604 175.206 174.600 0.003 0.000 1.019 66 S CA 1.461 59.661 58.200 -0.000 0.000 0.982 66 S CB -0.917 62.282 63.200 -0.001 0.000 0.789 66 S HN 0.457 nan 8.310 nan 0.000 0.490 67 E N -0.156 120.044 120.200 0.000 0.000 3.070 67 E HA -0.139 4.211 4.350 0.001 0.000 0.285 67 E C -0.314 176.292 176.600 0.009 0.000 0.972 67 E CA 0.607 57.009 56.400 0.003 0.000 0.915 67 E CB -1.366 28.338 29.700 0.007 0.000 1.466 67 E HN 0.468 nan 8.360 nan 0.000 0.432 68 K N 0.607 121.012 120.400 0.008 0.000 2.205 68 K HA 0.327 4.647 4.320 0.001 0.000 0.279 68 K C 0.563 177.173 176.600 0.017 0.000 1.027 68 K CA -0.557 55.739 56.287 0.015 0.000 0.932 68 K CB 0.473 32.981 32.500 0.013 0.000 1.032 68 K HN 0.082 nan 8.250 nan 0.000 0.466 69 I N 6.543 127.132 120.570 0.032 0.000 2.505 69 I HA -0.070 4.100 4.170 0.001 0.000 0.287 69 I C 1.589 177.730 176.117 0.039 0.000 1.104 69 I CA 0.352 61.677 61.300 0.041 0.000 1.387 69 I CB 0.351 38.397 38.000 0.076 0.000 1.404 69 I HN 0.579 nan 8.210 nan 0.000 0.528 70 I N 2.914 123.496 120.570 0.020 0.000 4.181 70 I HA 0.516 4.686 4.170 0.001 0.000 0.331 70 I C 0.708 176.837 176.117 0.020 0.000 1.312 70 I CA -0.103 61.207 61.300 0.016 0.000 1.146 70 I CB 0.549 38.541 38.000 -0.013 0.000 1.074 70 I HN 0.488 nan 8.210 nan 0.000 0.402 71 G N 2.309 111.120 108.800 0.018 0.000 2.704 71 G HA2 0.672 4.633 3.960 0.001 0.000 0.293 71 G HA3 0.672 4.633 3.960 0.001 0.000 0.293 71 G C -1.191 173.731 174.900 0.037 0.000 1.421 71 G CA -0.783 44.327 45.100 0.018 0.000 0.870 71 G HN 0.275 nan 8.290 nan 0.000 0.492 72 M N 0.090 119.725 119.600 0.057 0.000 2.593 72 M HA 0.892 5.373 4.480 0.001 0.000 0.290 72 M C -1.854 174.476 176.300 0.050 0.000 1.244 72 M CA -1.098 54.255 55.300 0.088 0.000 0.857 72 M CB 2.902 35.581 32.600 0.132 0.000 1.738 72 M HN 0.534 nan 8.290 nan 0.000 0.461 73 I N 2.824 123.443 120.570 0.083 0.000 2.611 73 I HA 0.435 4.605 4.170 0.001 0.000 0.287 73 I C -1.867 174.379 176.117 0.214 0.000 1.184 73 I CA -0.395 60.955 61.300 0.083 0.000 1.054 73 I CB 1.719 39.712 38.000 -0.012 0.000 1.257 73 I HN 0.835 nan 8.210 nan 0.000 0.435 74 N N 8.185 127.018 118.700 0.221 0.000 2.400 74 N HA 0.637 5.378 4.740 0.001 0.000 0.288 74 N C -1.222 174.520 175.510 0.387 0.000 1.024 74 N CA -0.136 53.043 53.050 0.214 0.000 0.894 74 N CB 1.633 40.295 38.487 0.292 0.000 1.173 74 N HN 0.460 nan 8.380 nan 0.000 0.487 75 F N -0.101 119.992 119.950 0.237 0.000 2.645 75 F HA 0.832 5.360 4.527 0.001 0.000 0.310 75 F C -1.180 174.954 175.800 0.557 0.000 1.102 75 F CA -1.565 56.597 58.000 0.271 0.000 0.952 75 F CB 1.092 40.172 39.000 0.135 0.000 1.326 75 F HN 0.321 nan 8.300 nan 0.000 0.456 76 F N -0.221 120.038 119.950 0.515 0.000 2.711 76 F HA 0.627 5.155 4.527 0.001 0.000 0.313 76 F C -1.636 174.472 175.800 0.514 0.000 1.141 76 F CA -1.358 56.884 58.000 0.404 0.000 0.941 76 F CB 1.574 40.682 39.000 0.181 0.000 1.349 76 F HN 0.747 nan 8.300 nan 0.000 0.464 77 N N 0.105 119.178 118.700 0.622 0.000 2.473 77 N HA 0.602 5.342 4.740 0.001 0.000 0.291 77 N C -1.323 174.492 175.510 0.507 0.000 1.083 77 N CA -0.235 53.096 53.050 0.468 0.000 0.951 77 N CB 0.833 39.584 38.487 0.440 0.000 1.164 77 N HN 0.932 nan 8.380 nan 0.000 0.480 78 H N 0.688 119.947 119.070 0.315 0.000 3.037 78 H HA 0.380 4.937 4.556 0.001 0.000 0.355 78 H C -0.771 174.667 175.328 0.184 0.000 1.263 78 H CA -0.992 55.216 56.048 0.267 0.000 1.129 78 H CB 0.569 30.532 29.762 0.335 0.000 1.861 78 H HN 0.321 nan 8.280 nan 0.000 0.546 79 M N 0.931 120.722 119.600 0.318 0.000 2.043 79 M HA 0.387 4.867 4.480 0.001 0.000 0.272 79 M C -0.513 175.906 176.300 0.199 0.000 1.279 79 M CA 0.458 55.878 55.300 0.199 0.000 1.109 79 M CB 0.690 33.382 32.600 0.153 0.000 1.377 79 M HN 0.833 nan 8.290 nan 0.000 0.469 80 T N -0.935 113.692 114.554 0.123 0.000 3.097 80 T HA 0.213 4.564 4.350 0.001 0.000 0.332 80 T C 0.493 175.259 174.700 0.110 0.000 1.269 80 T CA -0.680 61.485 62.100 0.109 0.000 1.076 80 T CB 1.602 70.515 68.868 0.074 0.000 1.209 80 T HN 0.818 nan 8.240 nan 0.000 0.474 81 T N -2.090 112.568 114.554 0.174 0.000 3.067 81 T HA 0.018 4.369 4.350 0.001 0.000 0.261 81 T C 0.958 175.765 174.700 0.179 0.000 1.110 81 T CA 0.261 62.453 62.100 0.154 0.000 1.113 81 T CB -0.161 68.823 68.868 0.193 0.000 0.917 81 T HN 0.611 nan 8.240 nan 0.000 0.499 82 W N 2.088 123.348 121.300 -0.067 0.000 3.256 82 W HA 0.544 5.205 4.660 0.001 0.000 0.269 82 W C 0.201 176.683 176.519 -0.062 0.000 1.310 82 W CA -0.684 56.624 57.345 -0.063 0.000 1.673 82 W CB -0.192 29.242 29.460 -0.043 0.000 1.115 82 W HN 0.291 nan 8.180 nan 0.000 0.686 83 D N -3.320 117.138 120.400 0.096 0.000 2.742 83 D HA 0.068 4.708 4.640 0.001 0.000 0.262 83 D C 0.057 176.351 176.300 -0.010 0.000 1.240 83 D CA -0.807 53.234 54.000 0.068 0.000 0.752 83 D CB 0.143 41.037 40.800 0.157 0.000 1.290 83 D HN -0.249 nan 8.370 nan 0.000 0.420 84 F N 0.772 120.756 119.950 0.057 0.000 2.234 84 F HA 0.202 4.730 4.527 0.001 0.000 0.296 84 F C 1.394 177.226 175.800 0.052 0.000 1.089 84 F CA 0.579 58.608 58.000 0.048 0.000 1.343 84 F CB -0.050 38.971 39.000 0.035 0.000 1.040 84 F HN -0.086 nan 8.300 nan 0.000 0.498 85 K N 1.202 121.752 120.400 0.250 0.000 2.295 85 K HA 0.078 4.399 4.320 0.001 0.000 0.270 85 K C -0.578 176.089 176.600 0.112 0.000 1.011 85 K CA -0.505 55.874 56.287 0.155 0.000 0.953 85 K CB 0.385 32.957 32.500 0.121 0.000 0.956 85 K HN -0.109 nan 8.250 nan 0.000 0.477 86 D N 1.719 122.178 120.400 0.100 0.000 2.383 86 D HA 0.194 4.835 4.640 0.001 0.000 0.248 86 D C -0.064 176.254 176.300 0.030 0.000 1.170 86 D CA -0.128 53.915 54.000 0.071 0.000 0.977 86 D CB 0.861 41.725 40.800 0.108 0.000 1.120 86 D HN 0.197 nan 8.370 nan 0.000 0.481 87 K N 0.271 120.627 120.400 -0.072 0.000 2.185 87 K HA 0.530 4.850 4.320 0.001 0.000 0.240 87 K C -0.508 176.071 176.600 -0.035 0.000 0.983 87 K CA -0.860 55.382 56.287 -0.075 0.000 0.873 87 K CB 1.614 34.012 32.500 -0.169 0.000 1.118 87 K HN 0.226 nan 8.250 nan 0.000 0.441 88 I N 2.317 122.948 120.570 0.102 0.000 2.406 88 I HA 0.182 4.352 4.170 0.001 0.000 0.290 88 I C -1.056 175.147 176.117 0.143 0.000 0.999 88 I CA -0.645 60.752 61.300 0.162 0.000 1.124 88 I CB 1.079 39.188 38.000 0.182 0.000 1.289 88 I HN 0.588 nan 8.210 nan 0.000 0.441 89 Y N 7.277 127.457 120.300 -0.200 0.000 2.328 89 Y HA 0.530 5.081 4.550 0.001 0.000 0.337 89 Y C -0.256 175.494 175.900 -0.249 0.000 0.966 89 Y CA -0.812 57.008 58.100 -0.467 0.000 1.136 89 Y CB 1.245 39.288 38.460 -0.696 0.000 1.170 89 Y HN 0.409 nan 8.280 nan 0.000 0.470 90 I N 7.060 127.287 120.570 -0.571 0.000 2.308 90 I HA 0.095 4.265 4.170 0.001 0.000 0.293 90 I C 0.852 176.545 176.117 -0.707 0.000 1.078 90 I CA 0.245 61.313 61.300 -0.387 0.000 1.292 90 I CB 0.717 38.496 38.000 -0.368 0.000 1.423 90 I HN 0.798 nan 8.210 nan 0.000 0.493 91 N N 4.118 122.635 118.700 -0.306 0.000 2.173 91 N HA -0.038 4.703 4.740 0.001 0.000 0.184 91 N C -0.216 175.382 175.510 0.147 0.000 1.025 91 N CA 0.775 53.800 53.050 -0.040 0.000 0.852 91 N CB 0.524 39.293 38.487 0.469 0.000 0.998 91 N HN 0.546 nan 8.380 nan 0.000 0.427 92 D N 0.145 120.641 120.400 0.159 0.000 2.671 92 D HA 0.338 4.979 4.640 0.001 0.000 0.232 92 D C -1.188 175.110 176.300 -0.003 0.000 1.114 92 D CA -0.382 53.677 54.000 0.098 0.000 0.858 92 D CB 2.674 43.430 40.800 -0.073 0.000 1.544 92 D HN 0.019 nan 8.370 nan 0.000 0.471 93 L N 2.103 123.336 121.223 0.017 0.000 2.505 93 L HA 0.460 4.801 4.340 0.001 0.000 0.266 93 L C -2.116 174.809 176.870 0.092 0.000 0.954 93 L CA -0.775 54.071 54.840 0.009 0.000 0.852 93 L CB 2.142 44.196 42.059 -0.009 0.000 1.282 93 L HN 0.513 nan 8.230 nan 0.000 0.403 94 Y N 3.766 124.008 120.300 -0.097 0.000 2.390 94 Y HA 0.544 5.095 4.550 0.001 0.000 0.324 94 Y C -1.671 174.179 175.900 -0.084 0.000 1.151 94 Y CA -0.597 57.460 58.100 -0.072 0.000 1.053 94 Y CB 1.788 40.249 38.460 0.002 0.000 1.277 94 Y HN 0.194 nan 8.280 nan 0.000 0.432 95 V N 5.087 124.644 119.914 -0.595 0.000 2.604 95 V HA 0.269 4.390 4.120 0.001 0.000 0.305 95 V C -0.573 175.223 176.094 -0.497 0.000 1.043 95 V CA -1.067 61.015 62.300 -0.362 0.000 0.888 95 V CB 1.742 33.395 31.823 -0.283 0.000 0.995 95 V HN 0.724 nan 8.190 nan 0.000 0.429 96 D N 3.290 123.617 120.400 -0.121 0.000 2.583 96 D HA -0.050 4.591 4.640 0.001 0.000 0.232 96 D C 1.504 177.741 176.300 -0.105 0.000 1.128 96 D CA 0.428 54.428 54.000 -0.000 0.000 0.859 96 D CB 0.982 41.808 40.800 0.044 0.000 1.169 96 D HN 0.845 nan 8.370 nan 0.000 0.481 97 E N 2.005 122.171 120.200 -0.057 0.000 2.233 97 E HA -0.285 4.066 4.350 0.001 0.000 0.199 97 E C 0.644 177.212 176.600 -0.055 0.000 1.004 97 E CA 1.313 57.670 56.400 -0.070 0.000 0.819 97 E CB -0.230 29.470 29.700 -0.000 0.000 0.738 97 E HN 0.447 nan 8.360 nan 0.000 0.478 98 N N -0.280 118.401 118.700 -0.031 0.000 2.353 98 N HA 0.060 4.801 4.740 0.001 0.000 0.185 98 N C 0.251 175.738 175.510 -0.039 0.000 1.098 98 N CA 0.321 53.355 53.050 -0.027 0.000 0.872 98 N CB 0.505 38.986 38.487 -0.009 0.000 0.970 98 N HN -0.002 nan 8.380 nan 0.000 0.467 99 S N 0.101 115.768 115.700 -0.055 0.000 2.601 99 S HA 0.248 4.719 4.470 0.001 0.000 0.244 99 S C 0.217 174.764 174.600 -0.087 0.000 1.001 99 S CA -0.362 57.801 58.200 -0.060 0.000 0.984 99 S CB 0.463 63.633 63.200 -0.051 0.000 0.842 99 S HN 0.182 nan 8.310 nan 0.000 0.474 100 R N 0.607 121.047 120.500 -0.101 0.000 2.560 100 R HA 0.398 4.738 4.340 0.001 0.000 0.270 100 R C 0.612 176.856 176.300 -0.093 0.000 1.074 100 R CA -0.310 55.718 56.100 -0.121 0.000 1.140 100 R CB 0.467 30.679 30.300 -0.146 0.000 1.073 100 R HN 0.029 nan 8.270 nan 0.000 0.527 101 V N 0.178 120.032 119.914 -0.099 0.000 2.666 101 V HA -0.339 3.782 4.120 0.001 0.000 0.147 101 V C 0.807 176.862 176.094 -0.064 0.000 0.450 101 V CA 1.888 64.141 62.300 -0.078 0.000 1.232 101 V CB -1.572 30.212 31.823 -0.065 0.000 1.437 101 V HN 0.909 nan 8.190 nan 0.000 1.056 102 K N 0.292 120.651 120.400 -0.068 0.000 2.404 102 K HA 0.438 4.758 4.320 0.001 0.000 0.194 102 K C 1.517 178.082 176.600 -0.058 0.000 1.023 102 K CA 0.616 56.869 56.287 -0.056 0.000 1.094 102 K CB 0.614 33.082 32.500 -0.054 0.000 0.841 102 K HN 1.017 nan 8.250 nan 0.000 0.523 103 G N 0.674 109.433 108.800 -0.069 0.000 2.144 103 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 103 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 103 G C 0.834 175.683 174.900 -0.085 0.000 0.988 103 G CA 0.191 45.249 45.100 -0.069 0.000 0.659 103 G HN 0.333 nan 8.290 nan 0.000 0.522 104 A N 0.308 123.070 122.820 -0.096 0.000 1.872 104 A HA 0.390 4.711 4.320 0.001 0.000 0.214 104 A C 2.766 180.271 177.584 -0.131 0.000 1.187 104 A CA 2.281 54.252 52.037 -0.110 0.000 0.614 104 A CB -1.002 17.934 19.000 -0.106 0.000 0.826 104 A HN 1.575 nan 8.150 nan 0.000 0.442 105 G N -0.412 108.303 108.800 -0.141 0.000 2.446 105 G HA2 -0.025 3.936 3.960 0.001 0.000 0.217 105 G HA3 -0.025 3.936 3.960 0.001 0.000 0.217 105 G C 1.558 176.360 174.900 -0.165 0.000 1.168 105 G CA 1.349 46.355 45.100 -0.158 0.000 0.771 105 G HN 0.723 nan 8.290 nan 0.000 0.551 106 G N 0.413 109.131 108.800 -0.137 0.000 2.440 106 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 106 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 106 G C 1.799 176.601 174.900 -0.162 0.000 1.154 106 G CA 1.120 46.138 45.100 -0.136 0.000 0.767 106 G HN 0.472 nan 8.290 nan 0.000 0.552 107 K N -0.408 119.912 120.400 -0.134 0.000 2.211 107 K HA 0.167 4.488 4.320 0.001 0.000 0.203 107 K C 2.448 178.959 176.600 -0.149 0.000 1.050 107 K CA 0.282 56.495 56.287 -0.123 0.000 0.945 107 K CB -0.136 32.303 32.500 -0.102 0.000 0.732 107 K HN 0.284 nan 8.250 nan 0.000 0.451 108 L N 0.481 121.593 121.223 -0.185 0.000 2.072 108 L HA -0.125 4.215 4.340 0.001 0.000 0.205 108 L C 2.172 178.880 176.870 -0.270 0.000 1.079 108 L CA 1.000 55.717 54.840 -0.206 0.000 0.752 108 L CB -0.224 41.720 42.059 -0.192 0.000 0.906 108 L HN 0.151 nan 8.230 nan 0.000 0.436 109 I N -0.683 119.659 120.570 -0.380 0.000 2.252 109 I HA -0.265 3.905 4.170 0.001 0.000 0.245 109 I C 2.598 178.232 176.117 -0.806 0.000 1.102 109 I CA 0.860 61.776 61.300 -0.640 0.000 1.385 109 I CB -0.221 37.355 38.000 -0.707 0.000 1.064 109 I HN 0.291 nan 8.210 nan 0.000 0.414 110 Q N 1.104 120.580 119.800 -0.540 0.000 2.124 110 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 110 Q C 2.013 177.882 176.000 -0.218 0.000 0.977 110 Q CA 1.841 57.420 55.803 -0.373 0.000 0.850 110 Q CB -0.575 28.068 28.738 -0.159 0.000 0.901 110 Q HN 0.486 nan 8.270 nan 0.000 0.429 111 F N -0.602 119.143 119.950 -0.343 0.000 2.102 111 F HA -0.174 4.353 4.527 0.001 0.000 0.298 111 F C 1.819 177.382 175.800 -0.394 0.000 1.105 111 F CA 1.493 59.296 58.000 -0.328 0.000 1.239 111 F CB -0.387 38.401 39.000 -0.352 0.000 0.991 111 F HN -0.037 nan 8.300 nan 0.000 0.474 112 V N -0.333 119.301 119.914 -0.467 0.000 2.343 112 V HA -0.320 3.801 4.120 0.001 0.000 0.247 112 V C 2.253 178.124 176.094 -0.371 0.000 1.051 112 V CA 1.770 63.641 62.300 -0.716 0.000 1.036 112 V CB -1.071 30.226 31.823 -0.877 0.000 0.654 112 V HN 0.352 nan 8.190 nan 0.000 0.451 113 Y N 0.884 120.977 120.300 -0.345 0.000 2.128 113 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 113 Y C 2.611 178.369 175.900 -0.238 0.000 1.154 113 Y CA 1.175 59.141 58.100 -0.222 0.000 1.149 113 Y CB -1.087 37.291 38.460 -0.135 0.000 0.976 113 Y HN 0.368 nan 8.280 nan 0.000 0.505 114 D N -0.142 120.190 120.400 -0.113 0.000 2.117 114 D HA -0.135 4.506 4.640 0.001 0.000 0.197 114 D C 1.994 178.131 176.300 -0.271 0.000 0.987 114 D CA 1.168 55.056 54.000 -0.187 0.000 0.829 114 D CB -0.066 40.598 40.800 -0.227 0.000 0.961 114 D HN 0.347 nan 8.370 nan 0.000 0.460 115 E N 0.897 120.828 120.200 -0.449 0.000 2.072 115 E HA -0.057 4.293 4.350 0.001 0.000 0.191 115 E C 2.140 178.585 176.600 -0.259 0.000 0.985 115 E CA 0.711 56.865 56.400 -0.410 0.000 0.801 115 E CB -0.381 28.970 29.700 -0.582 0.000 0.750 115 E HN 0.212 nan 8.360 nan 0.000 0.452 116 A N 1.803 124.486 122.820 -0.228 0.000 1.933 116 A HA -0.187 4.134 4.320 0.001 0.000 0.218 116 A C 1.780 179.315 177.584 -0.081 0.000 1.175 116 A CA 1.687 53.650 52.037 -0.124 0.000 0.628 116 A CB -0.352 18.603 19.000 -0.074 0.000 0.814 116 A HN 0.059 nan 8.150 nan 0.000 0.444 117 D N -0.098 120.248 120.400 -0.090 0.000 2.144 117 D HA -0.116 4.525 4.640 0.001 0.000 0.199 117 D C 1.822 178.089 176.300 -0.054 0.000 0.984 117 D CA 1.280 55.242 54.000 -0.064 0.000 0.834 117 D CB -0.232 40.529 40.800 -0.065 0.000 0.955 117 D HN 0.486 nan 8.370 nan 0.000 0.465 118 K N 0.026 120.382 120.400 -0.074 0.000 2.288 118 K HA 0.047 4.367 4.320 0.001 0.000 0.201 118 K C 1.994 178.574 176.600 -0.032 0.000 1.048 118 K CA 0.287 56.542 56.287 -0.053 0.000 0.956 118 K CB 0.130 32.590 32.500 -0.066 0.000 0.746 118 K HN 0.163 nan 8.250 nan 0.000 0.461 119 L N -0.466 120.734 121.223 -0.037 0.000 2.492 119 L HA 0.073 4.413 4.340 0.001 0.000 0.223 119 L C 1.108 177.996 176.870 0.031 0.000 1.132 119 L CA 0.431 55.273 54.840 0.005 0.000 0.850 119 L CB 0.002 42.062 42.059 0.001 0.000 0.966 119 L HN 0.398 nan 8.230 nan 0.000 0.454 120 G N 0.694 109.502 108.800 0.014 0.000 2.136 120 G HA2 -0.273 3.687 3.960 0.001 0.000 0.242 120 G HA3 -0.273 3.687 3.960 0.001 0.000 0.242 120 G C 0.478 175.402 174.900 0.040 0.000 0.989 120 G CA 0.412 45.526 45.100 0.024 0.000 0.682 120 G HN 0.375 nan 8.290 nan 0.000 0.522 121 T N -2.328 112.248 114.554 0.036 0.000 3.630 121 T HA 0.622 4.973 4.350 0.001 0.000 0.238 121 T C -0.897 173.818 174.700 0.025 0.000 1.195 121 T CA -0.380 61.750 62.100 0.050 0.000 1.433 121 T CB 1.934 70.855 68.868 0.089 0.000 0.940 121 T HN 0.110 nan 8.240 nan 0.000 0.641 122 P HA -0.040 nan 4.420 nan 0.000 0.221 122 P C 0.772 178.051 177.300 -0.035 0.000 1.145 122 P CA 0.458 63.539 63.100 -0.032 0.000 0.795 122 P CB 0.118 31.795 31.700 -0.039 0.000 0.775 123 S N 0.624 116.326 115.700 0.003 0.000 2.686 123 S HA 0.211 4.681 4.470 0.001 0.000 0.324 123 S C -0.017 174.632 174.600 0.081 0.000 1.172 123 S CA -0.471 57.739 58.200 0.017 0.000 1.127 123 S CB -1.017 62.193 63.200 0.018 0.000 1.338 123 S HN -0.180 nan 8.310 nan 0.000 0.547 124 V N 7.263 127.233 119.914 0.094 0.000 2.547 124 V HA 0.647 4.767 4.120 0.001 0.000 0.299 124 V C -0.311 176.003 176.094 0.367 0.000 1.040 124 V CA -0.674 61.765 62.300 0.231 0.000 0.913 124 V CB 1.038 33.007 31.823 0.244 0.000 0.992 124 V HN 0.832 nan 8.190 nan 0.000 0.449 125 Y N 2.824 123.268 120.300 0.239 0.000 2.689 125 Y HA 0.903 5.454 4.550 0.001 0.000 0.333 125 Y C -1.225 174.924 175.900 0.414 0.000 1.190 125 Y CA -1.562 56.638 58.100 0.165 0.000 1.063 125 Y CB 1.527 39.979 38.460 -0.013 0.000 1.294 125 Y HN 0.741 nan 8.280 nan 0.000 0.466 126 W N 0.178 121.372 121.300 -0.177 0.000 2.882 126 W HA 0.636 5.297 4.660 0.001 0.000 0.382 126 W C -2.216 174.288 176.519 -0.024 0.000 1.143 126 W CA -1.287 55.868 57.345 -0.316 0.000 1.155 126 W CB 0.266 29.454 29.460 -0.453 0.000 1.466 126 W HN 1.123 nan 8.180 nan 0.000 0.570 127 C N 0.422 119.860 119.300 0.231 0.000 3.171 127 C HA 0.964 5.425 4.460 0.001 0.000 0.308 127 C C -0.525 174.663 174.990 0.331 0.000 1.334 127 C CA -0.042 59.080 59.018 0.173 0.000 1.473 127 C CB 1.516 29.387 27.740 0.219 0.000 1.866 127 C HN 1.066 nan 8.230 nan 0.000 0.465 128 T N -0.321 114.414 114.554 0.302 0.000 2.864 128 T HA 0.403 4.753 4.350 0.001 0.000 0.299 128 T C -1.535 173.332 174.700 0.278 0.000 1.166 128 T CA -0.067 62.271 62.100 0.397 0.000 1.007 128 T CB 1.722 70.923 68.868 0.555 0.000 1.219 128 T HN 0.996 nan 8.240 nan 0.000 0.506 129 D N 1.162 121.728 120.400 0.276 0.000 2.382 129 D HA 0.075 4.715 4.640 0.001 0.000 0.245 129 D C 1.469 177.819 176.300 0.082 0.000 1.120 129 D CA 0.065 54.165 54.000 0.166 0.000 0.890 129 D CB 1.246 42.135 40.800 0.148 0.000 1.201 129 D HN 0.749 nan 8.370 nan 0.000 0.433 130 E N 1.036 121.261 120.200 0.042 0.000 2.160 130 E HA -0.220 4.130 4.350 0.001 0.000 0.195 130 E C 1.423 177.940 176.600 -0.139 0.000 0.991 130 E CA 1.172 57.573 56.400 0.002 0.000 0.810 130 E CB -0.218 29.498 29.700 0.027 0.000 0.742 130 E HN 0.359 nan 8.360 nan 0.000 0.466 131 S N 0.676 116.279 115.700 -0.162 0.000 2.607 131 S HA -0.050 4.421 4.470 0.001 0.000 0.224 131 S C 0.962 175.260 174.600 -0.502 0.000 0.969 131 S CA -0.073 57.931 58.200 -0.328 0.000 0.927 131 S CB -0.219 62.919 63.200 -0.103 0.000 0.772 131 S HN 0.094 nan 8.310 nan 0.000 0.533 132 N N 1.858 120.378 118.700 -0.300 0.000 2.895 132 N HA 0.144 4.885 4.740 0.001 0.000 0.277 132 N C 0.158 175.548 175.510 -0.199 0.000 1.185 132 N CA -0.016 52.947 53.050 -0.146 0.000 1.106 132 N CB -0.304 38.214 38.487 0.052 0.000 1.422 132 N HN 0.510 nan 8.380 nan 0.000 0.521 133 H N 0.294 119.382 119.070 0.030 0.000 2.470 133 H HA 0.047 4.603 4.556 0.001 0.000 0.289 133 H C 2.003 177.310 175.328 -0.036 0.000 1.033 133 H CA 0.814 56.867 56.048 0.008 0.000 1.331 133 H CB 0.509 30.277 29.762 0.011 0.000 1.414 133 H HN 0.362 nan 8.280 nan 0.000 0.545 134 R N 1.083 121.602 120.500 0.032 0.000 2.080 134 R HA -0.151 4.190 4.340 0.001 0.000 0.236 134 R C 2.332 178.539 176.300 -0.155 0.000 1.137 134 R CA 1.382 57.455 56.100 -0.046 0.000 0.943 134 R CB -0.339 29.926 30.300 -0.057 0.000 0.846 134 R HN 0.355 nan 8.270 nan 0.000 0.431 135 A N 0.879 123.558 122.820 -0.235 0.000 1.902 135 A HA -0.189 4.131 4.320 0.001 0.000 0.217 135 A C 2.039 179.180 177.584 -0.739 0.000 1.181 135 A CA 1.425 53.144 52.037 -0.530 0.000 0.623 135 A CB -0.487 18.223 19.000 -0.484 0.000 0.818 135 A HN 0.530 nan 8.150 nan 0.000 0.443 136 Q N -0.748 118.861 119.800 -0.319 0.000 2.364 136 Q HA -0.085 4.256 4.340 0.001 0.000 0.209 136 Q C 1.648 177.652 176.000 0.008 0.000 0.977 136 Q CA 0.532 56.306 55.803 -0.048 0.000 0.885 136 Q CB -0.212 28.609 28.738 0.138 0.000 0.941 136 Q HN 0.446 nan 8.270 nan 0.000 0.464 137 L N 0.129 121.323 121.223 -0.048 0.000 2.141 137 L HA -0.146 4.194 4.340 0.001 0.000 0.209 137 L C 2.065 178.932 176.870 -0.005 0.000 1.094 137 L CA 1.346 56.181 54.840 -0.008 0.000 0.763 137 L CB -0.911 41.131 42.059 -0.028 0.000 0.908 137 L HN 0.311 nan 8.230 nan 0.000 0.437 138 L N -1.845 119.330 121.223 -0.080 0.000 2.162 138 L HA -0.098 4.243 4.340 0.001 0.000 0.205 138 L C 2.400 179.378 176.870 0.181 0.000 1.086 138 L CA 1.319 56.146 54.840 -0.021 0.000 0.778 138 L CB -0.644 41.338 42.059 -0.129 0.000 0.928 138 L HN 0.180 nan 8.230 nan 0.000 0.446 139 Y N -0.422 119.976 120.300 0.163 0.000 2.181 139 Y HA -0.213 4.337 4.550 0.001 0.000 0.288 139 Y C 2.470 178.529 175.900 0.265 0.000 1.146 139 Y CA 1.093 59.382 58.100 0.316 0.000 1.164 139 Y CB -0.318 38.380 38.460 0.396 0.000 0.982 139 Y HN 0.246 nan 8.280 nan 0.000 0.515 140 V N -1.875 118.240 119.914 0.334 0.000 3.305 140 V HA -0.111 4.010 4.120 0.001 0.000 0.269 140 V C 1.285 177.501 176.094 0.203 0.000 1.157 140 V CA 1.221 63.663 62.300 0.238 0.000 1.157 140 V CB -0.435 31.492 31.823 0.173 0.000 0.772 140 V HN 0.305 nan 8.190 nan 0.000 0.498 141 K N 0.871 121.394 120.400 0.204 0.000 2.276 141 K HA 0.201 4.521 4.320 0.001 0.000 0.198 141 K C 1.818 178.535 176.600 0.194 0.000 1.052 141 K CA 1.243 57.626 56.287 0.159 0.000 0.984 141 K CB 0.615 33.180 32.500 0.109 0.000 0.836 141 K HN 0.584 nan 8.250 nan 0.000 0.490 142 V N -2.943 117.131 119.914 0.267 0.000 3.644 142 V HA 0.356 4.477 4.120 0.001 0.000 0.267 142 V C 0.665 177.040 176.094 0.468 0.000 1.277 142 V CA 0.199 62.700 62.300 0.335 0.000 1.096 142 V CB 0.451 32.424 31.823 0.251 0.000 0.828 142 V HN 0.181 nan 8.190 nan 0.000 0.446 143 G N -0.043 109.012 108.800 0.424 0.000 2.731 143 G HA2 0.639 4.600 3.960 0.001 0.000 0.309 143 G HA3 0.639 4.600 3.960 0.001 0.000 0.309 143 G C -1.772 173.285 174.900 0.260 0.000 1.273 143 G CA -0.312 44.989 45.100 0.335 0.000 0.798 143 G HN 0.681 nan 8.290 nan 0.000 0.509 144 Y N -0.844 119.459 120.300 0.005 0.000 2.534 144 Y HA 0.749 5.299 4.550 0.001 0.000 0.345 144 Y C -0.297 175.558 175.900 -0.076 0.000 1.031 144 Y CA -1.483 56.613 58.100 -0.006 0.000 1.022 144 Y CB 1.780 40.239 38.460 -0.001 0.000 1.292 144 Y HN 0.540 nan 8.280 nan 0.000 0.459 145 K N 3.160 123.578 120.400 0.031 0.000 2.378 145 K HA 0.566 4.887 4.320 0.001 0.000 0.288 145 K C -0.245 176.349 176.600 -0.009 0.000 1.057 145 K CA 0.082 56.338 56.287 -0.052 0.000 0.971 145 K CB 0.259 32.788 32.500 0.049 0.000 0.975 145 K HN 0.942 nan 8.250 nan 0.000 0.475 146 A N 5.956 128.671 122.820 -0.174 0.000 2.440 146 A HA 0.239 4.559 4.320 0.001 0.000 0.251 146 A C -1.823 175.764 177.584 0.004 0.000 1.089 146 A CA -1.255 50.741 52.037 -0.069 0.000 0.779 146 A CB 0.063 18.956 19.000 -0.179 0.000 1.022 146 A HN 0.716 nan 8.150 nan 0.000 0.492 147 P HA 0.153 nan 4.420 nan 0.000 0.228 147 P C -0.477 176.839 177.300 0.028 0.000 1.748 147 P CA 0.373 63.499 63.100 0.044 0.000 0.909 147 P CB -0.259 31.475 31.700 0.058 0.000 1.882 148 K N 0.632 121.037 120.400 0.009 0.000 2.295 148 K HA 0.607 4.927 4.320 0.001 0.000 0.239 148 K C -0.185 176.430 176.600 0.024 0.000 0.991 148 K CA -1.124 55.170 56.287 0.012 0.000 0.845 148 K CB 1.783 34.270 32.500 -0.022 0.000 1.197 148 K HN 0.008 nan 8.250 nan 0.000 0.441 149 I N 2.754 123.356 120.570 0.053 0.000 2.465 149 I HA 0.275 4.445 4.170 0.001 0.000 0.291 149 I C -0.673 175.476 176.117 0.055 0.000 1.014 149 I CA -0.854 60.468 61.300 0.038 0.000 1.093 149 I CB 1.318 39.370 38.000 0.087 0.000 1.267 149 I HN 0.400 nan 8.210 nan 0.000 0.431 150 L N 6.938 128.144 121.223 -0.028 0.000 2.292 150 L HA 0.349 4.689 4.340 0.001 0.000 0.284 150 L C -0.782 176.027 176.870 -0.102 0.000 1.065 150 L CA -0.071 54.774 54.840 0.008 0.000 0.806 150 L CB 0.528 42.601 42.059 0.023 0.000 1.175 150 L HN 0.302 nan 8.230 nan 0.000 0.431 151 Y N 2.586 122.905 120.300 0.031 0.000 2.409 151 Y HA 0.536 5.086 4.550 0.001 0.000 0.343 151 Y C -0.019 175.906 175.900 0.041 0.000 0.973 151 Y CA -0.700 57.421 58.100 0.035 0.000 1.064 151 Y CB 1.782 40.258 38.460 0.028 0.000 1.207 151 Y HN 0.446 nan 8.280 nan 0.000 0.452 152 K N 2.249 122.761 120.400 0.187 0.000 2.281 152 K HA 0.492 4.812 4.320 0.001 0.000 0.242 152 K C -0.658 176.046 176.600 0.174 0.000 0.971 152 K CA -1.310 55.069 56.287 0.153 0.000 0.834 152 K CB 2.383 34.959 32.500 0.126 0.000 1.181 152 K HN 0.586 nan 8.250 nan 0.000 0.435 153 R N 1.805 122.406 120.500 0.169 0.000 2.590 153 R HA 0.026 4.366 4.340 0.001 0.000 0.274 153 R C -0.508 175.941 176.300 0.248 0.000 1.061 153 R CA 0.000 56.215 56.100 0.192 0.000 1.081 153 R CB 0.508 30.905 30.300 0.162 0.000 0.984 153 R HN 0.416 nan 8.270 nan 0.000 0.448 154 K N 2.399 122.911 120.400 0.187 0.000 2.453 154 K HA -0.014 4.307 4.320 0.001 0.000 0.280 154 K C 0.714 177.356 176.600 0.070 0.000 1.045 154 K CA 1.244 57.603 56.287 0.121 0.000 1.059 154 K CB 0.470 33.020 32.500 0.085 0.000 0.901 154 K HN 0.967 nan 8.250 nan 0.000 0.475 155 G N 2.314 111.095 108.800 -0.031 0.000 2.176 155 G HA2 -0.266 3.694 3.960 0.001 0.000 0.232 155 G HA3 -0.266 3.694 3.960 0.001 0.000 0.232 155 G C -0.485 174.153 174.900 -0.437 0.000 0.986 155 G CA -0.225 44.726 45.100 -0.248 0.000 0.643 155 G HN 0.568 nan 8.290 nan 0.000 0.522 156 Y N 0.000 120.320 120.300 0.033 0.000 2.660 156 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 156 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 156 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758