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 3m3c_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.035 0.000 1.140 0 M CA 0.000 55.317 55.300 0.028 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 Q N 1.940 121.765 119.800 0.041 0.000 2.314 1 Q HA 0.804 5.172 4.340 0.046 0.000 0.258 1 Q C 0.164 176.194 176.000 0.050 0.000 0.954 1 Q CA 0.487 56.324 55.803 0.056 0.000 0.890 1 Q CB 1.427 30.204 28.738 0.065 0.000 1.210 1 Q HN 0.881 nan 8.270 nan 0.000 0.410 2 G N -0.220 108.612 108.800 0.054 0.000 2.690 2 G HA2 0.652 4.640 3.960 0.046 0.000 0.291 2 G HA3 0.652 4.640 3.960 0.046 0.000 0.291 2 G C -1.573 173.328 174.900 0.002 0.000 1.403 2 G CA -0.616 44.499 45.100 0.025 0.000 0.864 2 G HN 0.403 nan 8.290 nan 0.000 0.480 3 V N 1.488 121.368 119.914 -0.056 0.000 2.540 3 V HA 0.528 4.675 4.120 0.046 0.000 0.302 3 V C -0.663 175.321 176.094 -0.183 0.000 1.035 3 V CA -1.021 61.172 62.300 -0.178 0.000 0.873 3 V CB 1.673 33.391 31.823 -0.175 0.000 0.992 3 V HN 0.698 nan 8.190 nan 0.000 0.428 4 N N 4.181 122.749 118.700 -0.219 0.000 2.238 4 N HA 0.691 5.458 4.740 0.046 0.000 0.302 4 N C -1.352 173.959 175.510 -0.333 0.000 1.072 4 N CA -0.473 52.422 53.050 -0.259 0.000 0.792 4 N CB 3.057 41.459 38.487 -0.142 0.000 1.425 4 N HN 0.486 nan 8.380 nan 0.000 0.478 5 I N 2.070 122.338 120.570 -0.504 0.000 2.498 5 I HA 0.394 4.592 4.170 0.046 0.000 0.290 5 I C -1.312 174.482 176.117 -0.538 0.000 1.032 5 I CA -0.683 60.398 61.300 -0.366 0.000 1.073 5 I CB 1.221 39.079 38.000 -0.236 0.000 1.251 5 I HN 0.366 nan 8.210 nan 0.000 0.426 6 Y N 3.274 123.542 120.300 -0.054 0.000 2.477 6 Y HA 0.387 4.959 4.550 0.037 0.000 0.347 6 Y C -0.218 175.690 175.900 0.013 0.000 0.981 6 Y CA -0.873 57.218 58.100 -0.015 0.000 1.033 6 Y CB 1.595 40.053 38.460 -0.004 0.000 1.245 6 Y HN 0.434 nan 8.280 nan 0.000 0.455 7 N N 3.215 122.018 118.700 0.172 0.000 2.437 7 N HA 0.537 5.305 4.740 0.046 0.000 0.259 7 N C -1.390 174.225 175.510 0.176 0.000 0.983 7 N CA -0.355 52.776 53.050 0.135 0.000 0.937 7 N CB 0.864 39.400 38.487 0.082 0.000 1.122 7 N HN 0.465 nan 8.380 nan 0.000 0.499 8 I N 2.006 122.700 120.570 0.206 0.000 2.354 8 I HA 0.196 4.394 4.170 0.046 0.000 0.286 8 I C 0.019 176.325 176.117 0.315 0.000 1.007 8 I CA -0.508 60.944 61.300 0.253 0.000 1.167 8 I CB 1.389 39.576 38.000 0.312 0.000 1.320 8 I HN 0.332 nan 8.210 nan 0.000 0.458 9 S N 4.408 120.247 115.700 0.233 0.000 2.565 9 S HA 0.402 4.900 4.470 0.046 0.000 0.276 9 S C 0.620 175.323 174.600 0.171 0.000 1.326 9 S CA -0.709 57.617 58.200 0.211 0.000 1.045 9 S CB 1.230 64.499 63.200 0.115 0.000 0.918 9 S HN 0.731 nan 8.310 nan 0.000 0.505 10 A N 2.047 124.906 122.820 0.066 0.000 2.584 10 A HA 0.427 4.775 4.320 0.046 0.000 0.239 10 A C 1.511 178.959 177.584 -0.228 0.000 1.043 10 A CA 0.421 52.193 52.037 -0.441 0.000 0.756 10 A CB -1.083 17.686 19.000 -0.385 0.000 0.963 10 A HN 1.894 nan 8.150 nan 0.000 0.511 11 G N 1.591 110.239 108.800 -0.254 0.000 2.143 11 G HA2 -0.070 3.917 3.960 0.046 0.000 0.249 11 G HA3 -0.070 3.917 3.960 0.046 0.000 0.249 11 G C 0.433 175.323 174.900 -0.016 0.000 0.981 11 G CA 1.140 46.183 45.100 -0.095 0.000 0.665 11 G HN 2.447 nan 8.290 nan 0.000 0.528 12 T N -2.197 112.369 114.554 0.020 0.000 2.907 12 T HA 0.866 5.244 4.350 0.046 0.000 0.290 12 T C -0.062 174.695 174.700 0.096 0.000 1.066 12 T CA 0.471 62.603 62.100 0.054 0.000 1.012 12 T CB 2.345 71.252 68.868 0.065 0.000 1.184 12 T HN 1.591 nan 8.240 nan 0.000 0.522 13 S N -0.356 115.382 115.700 0.063 0.000 2.632 13 S HA 0.857 5.355 4.470 0.046 0.000 0.289 13 S C -0.573 174.052 174.600 0.042 0.000 1.115 13 S CA -0.502 57.739 58.200 0.067 0.000 0.889 13 S CB 1.322 64.504 63.200 -0.030 0.000 1.116 13 S HN 1.864 nan 8.310 nan 0.000 0.486 14 V N -1.397 118.532 119.914 0.025 0.000 2.841 14 V HA 0.639 4.786 4.120 0.046 0.000 0.310 14 V C -1.563 174.489 176.094 -0.069 0.000 1.090 14 V CA -0.887 61.408 62.300 -0.009 0.000 0.930 14 V CB 1.823 33.637 31.823 -0.016 0.000 1.014 14 V HN 0.895 nan 8.190 nan 0.000 0.425 15 D N 4.068 124.448 120.400 -0.032 0.000 2.277 15 D HA 0.452 5.120 4.640 0.046 0.000 0.249 15 D C 0.004 176.285 176.300 -0.032 0.000 1.134 15 D CA 0.028 54.009 54.000 -0.032 0.000 0.863 15 D CB 2.153 42.953 40.800 -0.001 0.000 1.143 15 D HN 0.584 nan 8.370 nan 0.000 0.458 16 L N 1.780 122.958 121.223 -0.076 0.000 2.410 16 L HA 0.134 4.502 4.340 0.046 0.000 0.273 16 L C 1.623 178.564 176.870 0.119 0.000 1.152 16 L CA -0.418 54.403 54.840 -0.033 0.000 0.855 16 L CB 0.883 42.902 42.059 -0.067 0.000 1.129 16 L HN 0.460 nan 8.230 nan 0.000 0.463 17 A N 3.443 126.413 122.820 0.250 0.000 2.014 17 A HA 0.228 4.576 4.320 0.046 0.000 0.218 17 A C 1.053 178.696 177.584 0.099 0.000 1.163 17 A CA 1.230 53.353 52.037 0.144 0.000 0.652 17 A CB -0.078 18.990 19.000 0.113 0.000 0.808 17 A HN 0.733 nan 8.150 nan 0.000 0.449 18 A N 0.772 123.663 122.820 0.118 0.000 2.375 18 A HA 0.626 4.973 4.320 0.046 0.000 0.291 18 A C -2.844 174.780 177.584 0.067 0.000 1.160 18 A CA -1.727 50.355 52.037 0.076 0.000 0.747 18 A CB 0.818 19.857 19.000 0.064 0.000 1.170 18 A HN 0.164 nan 8.150 nan 0.000 0.458 19 P HA 0.170 nan 4.420 nan 0.000 0.269 19 P C -0.376 176.956 177.300 0.053 0.000 1.215 19 P CA 0.103 63.232 63.100 0.048 0.000 0.780 19 P CB 0.983 32.712 31.700 0.048 0.000 0.898 20 V N 2.353 122.300 119.914 0.056 0.000 2.370 20 V HA 0.352 4.500 4.120 0.046 0.000 0.279 20 V C 0.907 177.056 176.094 0.092 0.000 1.029 20 V CA 0.226 62.568 62.300 0.069 0.000 0.870 20 V CB 0.935 32.795 31.823 0.062 0.000 0.984 20 V HN 0.772 nan 8.190 nan 0.000 0.451 21 T N 2.801 117.406 114.554 0.085 0.000 2.676 21 T HA 0.347 4.725 4.350 0.046 0.000 0.269 21 T C 0.124 174.872 174.700 0.080 0.000 0.952 21 T CA -0.315 61.834 62.100 0.082 0.000 1.040 21 T CB 1.723 70.630 68.868 0.064 0.000 1.352 21 T HN 0.579 nan 8.240 nan 0.000 0.554 22 T N 1.367 115.959 114.554 0.063 0.000 2.866 22 T HA 0.404 4.782 4.350 0.046 0.000 0.293 22 T C 1.317 176.071 174.700 0.090 0.000 1.005 22 T CA 1.342 63.482 62.100 0.066 0.000 1.162 22 T CB -0.140 68.758 68.868 0.050 0.000 0.968 22 T HN 1.225 nan 8.240 nan 0.000 0.530 23 G N 3.371 112.246 108.800 0.125 0.000 2.217 23 G HA2 -0.199 3.789 3.960 0.046 0.000 0.246 23 G HA3 -0.199 3.789 3.960 0.046 0.000 0.246 23 G C -0.059 174.923 174.900 0.136 0.000 0.990 23 G CA -0.165 45.023 45.100 0.146 0.000 0.627 23 G HN 0.662 nan 8.290 nan 0.000 0.522 24 D N 0.215 120.681 120.400 0.109 0.000 2.387 24 D HA 0.710 5.378 4.640 0.046 0.000 0.251 24 D C 0.773 177.105 176.300 0.054 0.000 1.141 24 D CA 0.140 54.196 54.000 0.093 0.000 0.987 24 D CB 1.241 42.092 40.800 0.085 0.000 1.116 24 D HN 0.363 nan 8.370 nan 0.000 0.491 25 I N 0.101 120.691 120.570 0.032 0.000 2.769 25 I HA 0.389 4.587 4.170 0.046 0.000 0.298 25 I C -0.902 175.198 176.117 -0.028 0.000 1.128 25 I CA -1.096 60.146 61.300 -0.097 0.000 1.031 25 I CB 2.584 40.452 38.000 -0.219 0.000 1.235 25 I HN -0.044 nan 8.210 nan 0.000 0.423 26 V N 4.133 123.965 119.914 -0.136 0.000 2.686 26 V HA 0.641 4.789 4.120 0.046 0.000 0.306 26 V C -0.944 174.989 176.094 -0.267 0.000 1.065 26 V CA 0.181 62.363 62.300 -0.197 0.000 0.894 26 V CB 2.318 33.990 31.823 -0.252 0.000 1.004 26 V HN 0.834 nan 8.190 nan 0.000 0.424 27 T N 7.405 121.776 114.554 -0.305 0.000 2.848 27 T HA 0.649 5.027 4.350 0.046 0.000 0.285 27 T C -1.046 173.341 174.700 -0.522 0.000 0.995 27 T CA -0.028 61.859 62.100 -0.355 0.000 0.970 27 T CB 1.083 69.763 68.868 -0.314 0.000 0.976 27 T HN 0.435 nan 8.240 nan 0.000 0.441 28 F N 2.433 122.160 119.950 -0.373 0.000 2.420 28 F HA 0.649 5.214 4.527 0.063 0.000 0.342 28 F C -0.304 175.158 175.800 -0.564 0.000 1.113 28 F CA -1.071 56.743 58.000 -0.310 0.000 1.059 28 F CB 0.929 39.798 39.000 -0.219 0.000 1.128 28 F HN 0.443 nan 8.300 nan 0.000 0.475 29 F N 1.338 121.255 119.950 -0.056 0.000 2.482 29 F HA 0.497 5.046 4.527 0.035 0.000 0.331 29 F C 0.180 175.817 175.800 -0.271 0.000 1.115 29 F CA -0.724 57.187 58.000 -0.149 0.000 0.955 29 F CB 2.048 40.993 39.000 -0.090 0.000 1.136 29 F HN 0.314 nan 8.300 nan 0.000 0.452 30 S N 0.730 116.287 115.700 -0.239 0.000 2.473 30 S HA 0.361 4.858 4.470 0.046 0.000 0.307 30 S C 0.422 174.955 174.600 -0.113 0.000 1.094 30 S CA -0.518 57.489 58.200 -0.322 0.000 1.070 30 S CB 1.095 63.822 63.200 -0.789 0.000 1.019 30 S HN 0.676 nan 8.310 nan 0.000 0.480 31 S N 2.941 118.612 115.700 -0.049 0.000 2.671 31 S HA 0.591 5.088 4.470 0.046 0.000 0.220 31 S C 0.368 174.966 174.600 -0.004 0.000 0.951 31 S CA -0.033 58.160 58.200 -0.011 0.000 0.932 31 S CB -0.245 62.953 63.200 -0.002 0.000 0.777 31 S HN 1.064 nan 8.310 nan 0.000 0.508 32 A N 0.748 123.565 122.820 -0.005 0.000 2.606 32 A HA 0.748 5.096 4.320 0.046 0.000 0.293 32 A C -1.414 176.187 177.584 0.028 0.000 1.082 32 A CA -0.700 51.345 52.037 0.014 0.000 0.685 32 A CB 1.278 20.296 19.000 0.030 0.000 1.284 32 A HN 0.431 nan 8.150 nan 0.000 0.408 33 L N 2.476 123.686 121.223 -0.021 0.000 2.529 33 L HA 0.359 4.727 4.340 0.046 0.000 0.260 33 L C -1.251 175.540 176.870 -0.132 0.000 0.997 33 L CA -0.509 54.269 54.840 -0.105 0.000 0.885 33 L CB 1.214 43.180 42.059 -0.155 0.000 1.185 33 L HN 0.788 nan 8.230 nan 0.000 0.442 34 N N 6.339 124.951 118.700 -0.147 0.000 2.949 34 N HA 0.221 4.988 4.740 0.046 0.000 0.243 34 N C 0.838 176.250 175.510 -0.163 0.000 1.113 34 N CA -0.279 52.696 53.050 -0.124 0.000 0.980 34 N CB 1.351 39.787 38.487 -0.085 0.000 1.256 34 N HN 0.619 nan 8.380 nan 0.000 0.508 35 L N 0.722 121.852 121.223 -0.155 0.000 2.610 35 L HA -0.020 4.348 4.340 0.046 0.000 0.232 35 L C 1.163 177.983 176.870 -0.083 0.000 1.149 35 L CA 0.436 55.194 54.840 -0.136 0.000 0.872 35 L CB -0.246 41.747 42.059 -0.109 0.000 0.992 35 L HN 0.335 nan 8.230 nan 0.000 0.447 36 N N -0.160 118.496 118.700 -0.073 0.000 2.273 36 N HA 0.069 4.836 4.740 0.046 0.000 0.231 36 N C 1.140 176.620 175.510 -0.050 0.000 1.134 36 N CA 0.450 53.470 53.050 -0.050 0.000 0.856 36 N CB 0.400 38.865 38.487 -0.038 0.000 1.068 36 N HN 0.059 nan 8.380 nan 0.000 0.510 37 A N 0.319 123.098 122.820 -0.067 0.000 2.121 37 A HA 0.389 4.736 4.320 0.046 0.000 0.218 37 A C 1.372 178.927 177.584 -0.049 0.000 1.154 37 A CA 0.916 52.916 52.037 -0.062 0.000 0.679 37 A CB -0.940 18.008 19.000 -0.086 0.000 0.795 37 A HN 0.742 nan 8.150 nan 0.000 0.458 38 G N -1.768 107.005 108.800 -0.045 0.000 2.632 38 G HA2 0.269 4.257 3.960 0.046 0.000 0.224 38 G HA3 0.269 4.257 3.960 0.046 0.000 0.224 38 G C 0.234 175.112 174.900 -0.037 0.000 1.341 38 G CA -0.279 44.800 45.100 -0.036 0.000 0.880 38 G HN 1.712 nan 8.290 nan 0.000 0.566 39 A N 0.173 122.974 122.820 -0.031 0.000 2.477 39 A HA 0.684 5.031 4.320 0.046 0.000 0.246 39 A C 1.317 178.880 177.584 -0.035 0.000 1.078 39 A CA 1.458 53.476 52.037 -0.032 0.000 0.770 39 A CB 0.137 19.121 19.000 -0.026 0.000 1.011 39 A HN 2.383 nan 8.150 nan 0.000 0.494 40 G N 0.322 109.099 108.800 -0.039 0.000 2.509 40 G HA2 0.417 4.404 3.960 0.046 0.000 0.269 40 G HA3 0.417 4.404 3.960 0.046 0.000 0.269 40 G C 0.185 175.063 174.900 -0.035 0.000 1.416 40 G CA -0.126 44.950 45.100 -0.041 0.000 1.052 40 G HN 1.085 nan 8.290 nan 0.000 0.542 41 N N -0.614 118.066 118.700 -0.034 0.000 2.642 41 N HA 0.268 5.035 4.740 0.046 0.000 0.308 41 N C -1.582 173.911 175.510 -0.027 0.000 1.914 41 N CA -0.840 52.194 53.050 -0.027 0.000 0.893 41 N CB 1.625 40.101 38.487 -0.019 0.000 1.322 41 N HN 0.314 nan 8.380 nan 0.000 0.490 42 P HA 0.095 nan 4.420 nan 0.000 0.239 42 P C -0.532 176.732 177.300 -0.061 0.000 1.188 42 P CA 0.155 63.224 63.100 -0.051 0.000 0.794 42 P CB 0.283 31.946 31.700 -0.062 0.000 0.937 43 N N 1.194 119.855 118.700 -0.064 0.000 2.530 43 N HA 0.068 4.835 4.740 0.046 0.000 0.277 43 N C 0.859 176.338 175.510 -0.052 0.000 1.168 43 N CA -0.167 52.840 53.050 -0.070 0.000 0.979 43 N CB 0.796 39.236 38.487 -0.078 0.000 1.141 43 N HN 0.066 nan 8.380 nan 0.000 0.459 44 N N -0.035 118.634 118.700 -0.051 0.000 2.387 44 N HA 0.013 4.780 4.740 0.046 0.000 0.176 44 N C -0.302 175.172 175.510 -0.059 0.000 1.022 44 N CA 0.978 53.991 53.050 -0.062 0.000 0.883 44 N CB 0.491 38.927 38.487 -0.086 0.000 1.019 44 N HN 0.459 nan 8.380 nan 0.000 0.435 45 T N 0.115 114.655 114.554 -0.023 0.000 2.982 45 T HA 0.315 4.693 4.350 0.046 0.000 0.321 45 T C -0.738 174.032 174.700 0.116 0.000 1.229 45 T CA -0.735 61.391 62.100 0.043 0.000 1.044 45 T CB 2.425 71.227 68.868 -0.109 0.000 1.184 45 T HN 0.118 nan 8.240 nan 0.000 0.477 46 T N 0.854 115.477 114.554 0.116 0.000 2.893 46 T HA 0.809 5.186 4.350 0.046 0.000 0.293 46 T C -1.098 173.650 174.700 0.080 0.000 1.027 46 T CA -0.897 61.199 62.100 -0.008 0.000 0.988 46 T CB 0.944 69.785 68.868 -0.045 0.000 1.043 46 T HN 0.437 nan 8.240 nan 0.000 0.461 47 L N 3.087 124.253 121.223 -0.094 0.000 2.356 47 L HA 0.609 4.976 4.340 0.046 0.000 0.277 47 L C -0.441 176.305 176.870 -0.206 0.000 0.996 47 L CA -0.986 53.707 54.840 -0.244 0.000 0.822 47 L CB 1.695 43.390 42.059 -0.607 0.000 1.256 47 L HN 0.709 nan 8.230 nan 0.000 0.413 48 N N 4.513 123.153 118.700 -0.101 0.000 2.229 48 N HA 0.616 5.383 4.740 0.046 0.000 0.298 48 N C -1.336 174.031 175.510 -0.238 0.000 1.114 48 N CA -0.626 52.309 53.050 -0.192 0.000 0.776 48 N CB 3.098 41.405 38.487 -0.299 0.000 1.501 48 N HN 0.373 nan 8.380 nan 0.000 0.474 49 L N 1.974 122.986 121.223 -0.352 0.000 2.325 49 L HA 0.554 4.922 4.340 0.046 0.000 0.281 49 L C -0.949 175.713 176.870 -0.346 0.000 1.004 49 L CA -0.628 54.090 54.840 -0.203 0.000 0.823 49 L CB 0.618 42.584 42.059 -0.155 0.000 1.236 49 L HN 0.356 nan 8.230 nan 0.000 0.415 50 F N 1.264 121.199 119.950 -0.025 0.000 2.458 50 F HA 0.700 5.253 4.527 0.043 0.000 0.330 50 F C 0.765 176.555 175.800 -0.017 0.000 1.082 50 F CA -0.559 57.400 58.000 -0.069 0.000 0.995 50 F CB 1.757 40.664 39.000 -0.155 0.000 1.170 50 F HN 0.486 nan 8.300 nan 0.000 0.478 51 A N 1.274 124.212 122.820 0.197 0.000 2.257 51 A HA 0.277 4.625 4.320 0.046 0.000 0.289 51 A C 1.277 178.919 177.584 0.097 0.000 1.095 51 A CA -0.365 51.751 52.037 0.130 0.000 0.836 51 A CB 0.363 19.430 19.000 0.113 0.000 1.111 51 A HN 0.954 nan 8.150 nan 0.000 0.497 52 E N 0.004 120.242 120.200 0.063 0.000 2.204 52 E HA -0.230 4.148 4.350 0.046 0.000 0.195 52 E C 1.074 177.683 176.600 0.013 0.000 0.990 52 E CA 1.684 58.103 56.400 0.031 0.000 0.821 52 E CB -0.151 29.566 29.700 0.027 0.000 0.750 52 E HN 0.786 nan 8.360 nan 0.000 0.477 53 N N -0.811 117.904 118.700 0.026 0.000 2.461 53 N HA 0.030 4.798 4.740 0.046 0.000 0.188 53 N C 1.024 176.535 175.510 0.002 0.000 1.134 53 N CA 0.898 53.955 53.050 0.012 0.000 0.878 53 N CB 0.463 38.963 38.487 0.022 0.000 0.972 53 N HN 0.198 nan 8.380 nan 0.000 0.456 54 G N -1.792 107.010 108.800 0.004 0.000 2.176 54 G HA2 -0.196 3.792 3.960 0.046 0.000 0.253 54 G HA3 -0.196 3.792 3.960 0.046 0.000 0.253 54 G C 0.219 175.165 174.900 0.077 0.000 0.979 54 G CA 0.032 45.112 45.100 -0.033 0.000 0.641 54 G HN 0.806 nan 8.290 nan 0.000 0.530 55 A N -0.285 122.603 122.820 0.115 0.000 2.425 55 A HA 0.607 4.955 4.320 0.046 0.000 0.249 55 A C -0.005 177.685 177.584 0.178 0.000 1.084 55 A CA -0.147 51.977 52.037 0.145 0.000 0.781 55 A CB 0.215 19.282 19.000 0.113 0.000 1.019 55 A HN 0.661 nan 8.150 nan 0.000 0.490 56 Y N 2.938 123.271 120.300 0.055 0.000 2.613 56 Y HA 0.161 4.740 4.550 0.047 0.000 0.354 56 Y C 1.167 177.070 175.900 0.006 0.000 1.063 56 Y CA -0.003 58.050 58.100 -0.079 0.000 1.384 56 Y CB 0.359 38.766 38.460 -0.089 0.000 1.199 56 Y HN 0.607 nan 8.280 nan 0.000 0.517 57 L N 2.669 123.957 121.223 0.108 0.000 2.072 57 L HA -0.067 4.301 4.340 0.046 0.000 0.205 57 L C -0.021 176.970 176.870 0.202 0.000 1.079 57 L CA 0.852 55.820 54.840 0.213 0.000 0.752 57 L CB 0.042 42.248 42.059 0.245 0.000 0.906 57 L HN 0.411 nan 8.230 nan 0.000 0.436 58 L N -1.003 120.203 121.223 -0.028 0.000 2.516 58 L HA 0.385 4.752 4.340 0.046 0.000 0.267 58 L C -1.124 175.709 176.870 -0.061 0.000 0.957 58 L CA -0.416 54.324 54.840 -0.166 0.000 0.860 58 L CB 1.468 43.175 42.059 -0.588 0.000 1.265 58 L HN -0.033 nan 8.230 nan 0.000 0.403 59 H N 5.182 124.190 119.070 -0.103 0.000 2.587 59 H HA 0.662 5.246 4.556 0.045 0.000 0.325 59 H C -1.333 173.817 175.328 -0.296 0.000 1.012 59 H CA -0.459 55.536 56.048 -0.089 0.000 1.213 59 H CB 0.957 30.751 29.762 0.054 0.000 1.431 59 H HN 0.592 nan 8.280 nan 0.000 0.492 60 I N 4.873 125.060 120.570 -0.638 0.000 2.328 60 I HA 0.491 4.688 4.170 0.046 0.000 0.287 60 I C -0.349 175.167 176.117 -1.001 0.000 1.012 60 I CA -0.737 60.044 61.300 -0.866 0.000 1.195 60 I CB 1.335 38.980 38.000 -0.591 0.000 1.350 60 I HN 0.687 nan 8.210 nan 0.000 0.464 61 A N 7.095 129.241 122.820 -1.124 0.000 2.304 61 A HA 0.753 5.101 4.320 0.046 0.000 0.314 61 A C -0.980 176.140 177.584 -0.772 0.000 1.187 61 A CA -0.353 51.191 52.037 -0.822 0.000 0.810 61 A CB 0.390 18.983 19.000 -0.678 0.000 1.183 61 A HN 0.527 nan 8.150 nan 0.000 0.487 62 F N 1.560 121.310 119.950 -0.333 0.000 2.405 62 F HA 0.539 5.092 4.527 0.044 0.000 0.355 62 F C 0.983 176.658 175.800 -0.208 0.000 1.121 62 F CA -0.021 57.829 58.000 -0.250 0.000 1.112 62 F CB 1.368 40.214 39.000 -0.256 0.000 1.126 62 F HN 0.599 nan 8.300 nan 0.000 0.481 63 R N 4.686 125.156 120.500 -0.051 0.000 2.415 63 R HA 0.368 4.736 4.340 0.046 0.000 0.292 63 R C 0.482 176.763 176.300 -0.031 0.000 1.295 63 R CA -0.207 55.856 56.100 -0.062 0.000 1.137 63 R CB 0.417 30.653 30.300 -0.107 0.000 1.135 63 R HN 0.843 nan 8.270 nan 0.000 0.560 64 L N 2.542 123.752 121.223 -0.022 0.000 2.079 64 L HA -0.264 4.103 4.340 0.046 0.000 0.210 64 L C 2.367 179.225 176.870 -0.020 0.000 1.081 64 L CA 1.516 56.346 54.840 -0.017 0.000 0.752 64 L CB -0.290 41.749 42.059 -0.034 0.000 0.896 64 L HN 0.661 nan 8.230 nan 0.000 0.433 65 Q N 0.135 119.918 119.800 -0.028 0.000 2.364 65 Q HA -0.192 4.175 4.340 0.046 0.000 0.209 65 Q C 1.126 177.111 176.000 -0.024 0.000 0.977 65 Q CA 1.418 57.206 55.803 -0.026 0.000 0.885 65 Q CB -0.104 28.616 28.738 -0.030 0.000 0.941 65 Q HN 0.584 nan 8.270 nan 0.000 0.464 66 E N 0.158 120.341 120.200 -0.027 0.000 2.562 66 E HA 0.043 4.421 4.350 0.046 0.000 0.214 66 E C -0.495 176.095 176.600 -0.017 0.000 0.979 66 E CA -0.256 56.129 56.400 -0.026 0.000 1.002 66 E CB 0.449 30.125 29.700 -0.040 0.000 1.048 66 E HN 0.292 nan 8.360 nan 0.000 0.488 67 N N 1.100 119.795 118.700 -0.009 0.000 2.725 67 N HA -0.163 4.605 4.740 0.046 0.000 0.251 67 N C -1.077 174.438 175.510 0.009 0.000 1.031 67 N CA 0.939 53.994 53.050 0.010 0.000 0.720 67 N CB -1.269 37.226 38.487 0.013 0.000 0.930 67 N HN 0.155 nan 8.380 nan 0.000 0.543 68 V N -2.272 117.635 119.914 -0.012 0.000 3.147 68 V HA 0.738 4.886 4.120 0.046 0.000 0.306 68 V C 0.165 176.198 176.094 -0.102 0.000 1.209 68 V CA -1.166 61.112 62.300 -0.035 0.000 1.023 68 V CB 2.278 34.069 31.823 -0.052 0.000 1.059 68 V HN 0.058 nan 8.190 nan 0.000 0.435 69 I N 2.652 123.127 120.570 -0.159 0.000 2.406 69 I HA 0.548 4.746 4.170 0.046 0.000 0.290 69 I C -0.707 175.098 176.117 -0.519 0.000 0.999 69 I CA -0.473 60.563 61.300 -0.441 0.000 1.124 69 I CB 1.818 39.563 38.000 -0.425 0.000 1.289 69 I HN 0.513 nan 8.210 nan 0.000 0.441 70 I N 5.834 125.968 120.570 -0.725 0.000 2.460 70 I HA 0.416 4.614 4.170 0.046 0.000 0.298 70 I C -1.022 174.567 176.117 -0.880 0.000 0.989 70 I CA -0.460 60.504 61.300 -0.560 0.000 1.173 70 I CB 1.455 39.222 38.000 -0.388 0.000 1.338 70 I HN 0.316 nan 8.210 nan 0.000 0.456 71 F N 4.642 124.469 119.950 -0.205 0.000 2.518 71 F HA 0.541 5.094 4.527 0.044 0.000 0.323 71 F C 0.050 175.811 175.800 -0.065 0.000 1.129 71 F CA -0.594 57.245 58.000 -0.268 0.000 0.920 71 F CB 1.419 40.223 39.000 -0.326 0.000 1.160 71 F HN 0.378 nan 8.300 nan 0.000 0.440 72 N N 0.268 119.028 118.700 0.100 0.000 3.039 72 N HA 0.632 5.399 4.740 0.046 0.000 0.257 72 N C -1.593 174.175 175.510 0.430 0.000 1.497 72 N CA -0.541 52.702 53.050 0.321 0.000 0.861 72 N CB 2.368 40.978 38.487 0.206 0.000 1.479 72 N HN 0.448 nan 8.380 nan 0.000 0.547 73 S N -0.207 115.799 115.700 0.510 0.000 2.661 73 S HA 0.735 5.233 4.470 0.046 0.000 0.285 73 S C -1.297 173.436 174.600 0.222 0.000 1.138 73 S CA -0.680 57.763 58.200 0.404 0.000 0.855 73 S CB 2.456 65.880 63.200 0.374 0.000 1.136 73 S HN 0.563 nan 8.310 nan 0.000 0.484 74 R N 1.201 121.716 120.500 0.026 0.000 2.647 74 R HA 0.173 4.541 4.340 0.046 0.000 0.260 74 R C -1.594 174.664 176.300 -0.069 0.000 1.154 74 R CA -0.512 55.446 56.100 -0.238 0.000 1.029 74 R CB 0.829 30.495 30.300 -1.056 0.000 1.262 74 R HN 0.584 nan 8.270 nan 0.000 0.437 75 Q N 4.398 124.162 119.800 -0.059 0.000 2.421 75 Q HA 0.110 4.477 4.340 0.046 0.000 0.255 75 Q C -1.581 174.408 176.000 -0.020 0.000 1.013 75 Q CA -1.404 54.394 55.803 -0.008 0.000 0.895 75 Q CB 0.890 29.621 28.738 -0.012 0.000 1.271 75 Q HN 0.479 nan 8.270 nan 0.000 0.460 76 P HA -0.175 nan 4.420 nan 0.000 0.219 76 P C 0.314 177.602 177.300 -0.020 0.000 1.146 76 P CA 1.514 64.622 63.100 0.014 0.000 0.808 76 P CB 0.375 32.081 31.700 0.010 0.000 0.779 77 D N -1.482 118.900 120.400 -0.030 0.000 2.441 77 D HA 0.120 4.787 4.640 0.046 0.000 0.210 77 D C 1.115 177.383 176.300 -0.054 0.000 1.102 77 D CA -0.044 53.934 54.000 -0.036 0.000 0.840 77 D CB -0.177 40.611 40.800 -0.021 0.000 0.990 77 D HN 0.030 nan 8.370 nan 0.000 0.505 78 G N 1.318 110.073 108.800 -0.074 0.000 2.557 78 G HA2 0.538 4.526 3.960 0.046 0.000 0.302 78 G HA3 0.538 4.526 3.960 0.046 0.000 0.302 78 G C -2.596 172.214 174.900 -0.151 0.000 1.311 78 G CA -1.201 43.849 45.100 -0.084 0.000 1.030 78 G HN -0.043 nan 8.290 nan 0.000 0.509 79 P HA 0.209 nan 4.420 nan 0.000 0.281 79 P C -0.784 176.426 177.300 -0.150 0.000 1.264 79 P CA -0.784 62.243 63.100 -0.122 0.000 0.824 79 P CB 1.210 32.900 31.700 -0.017 0.000 1.092 80 W N 0.416 121.679 121.300 -0.062 0.000 2.209 80 W HA 0.063 4.749 4.660 0.044 0.000 0.344 80 W C 1.043 177.548 176.519 -0.024 0.000 1.285 80 W CA -0.140 57.157 57.345 -0.080 0.000 1.267 80 W CB -0.109 29.281 29.460 -0.116 0.000 1.167 80 W HN 0.206 nan 8.180 nan 0.000 0.574 81 L N 1.729 123.125 121.223 0.289 0.000 3.011 81 L HA 0.376 4.744 4.340 0.046 0.000 0.185 81 L C 0.098 177.082 176.870 0.190 0.000 1.457 81 L CA -1.175 53.780 54.840 0.192 0.000 1.482 81 L CB -0.760 41.401 42.059 0.171 0.000 2.432 81 L HN -0.051 nan 8.230 nan 0.000 0.546 82 V N 0.781 120.786 119.914 0.152 0.000 2.439 82 V HA 0.045 4.193 4.120 0.046 0.000 0.271 82 V C 0.126 176.316 176.094 0.161 0.000 1.040 82 V CA -0.242 62.132 62.300 0.124 0.000 1.002 82 V CB 0.226 32.098 31.823 0.081 0.000 1.000 82 V HN 0.496 nan 8.190 nan 0.000 0.477 83 E N 3.954 124.228 120.200 0.124 0.000 2.360 83 E HA 0.199 4.577 4.350 0.046 0.000 0.269 83 E C -0.432 176.258 176.600 0.150 0.000 1.022 83 E CA -0.380 56.094 56.400 0.123 0.000 0.887 83 E CB 0.653 30.371 29.700 0.030 0.000 0.990 83 E HN 0.514 nan 8.360 nan 0.000 0.426 84 Q N 2.410 122.353 119.800 0.238 0.000 2.312 84 Q HA 0.418 4.786 4.340 0.046 0.000 0.263 84 Q C -0.554 175.595 176.000 0.248 0.000 0.995 84 Q CA -0.328 55.619 55.803 0.240 0.000 0.853 84 Q CB 1.915 30.853 28.738 0.334 0.000 1.300 84 Q HN 0.402 nan 8.270 nan 0.000 0.448 85 R N 0.546 121.144 120.500 0.163 0.000 2.686 85 R HA 0.725 5.092 4.340 0.046 0.000 0.286 85 R C -0.910 175.468 176.300 0.130 0.000 0.969 85 R CA -0.873 55.301 56.100 0.123 0.000 0.898 85 R CB 2.023 32.346 30.300 0.038 0.000 1.183 85 R HN 0.249 nan 8.270 nan 0.000 0.456 86 V N 2.296 122.291 119.914 0.136 0.000 2.444 86 V HA 0.239 4.387 4.120 0.046 0.000 0.294 86 V C 0.079 176.209 176.094 0.059 0.000 1.022 86 V CA -0.666 61.703 62.300 0.115 0.000 0.850 86 V CB 1.655 33.592 31.823 0.189 0.000 0.992 86 V HN 0.972 nan 8.190 nan 0.000 0.426 87 S N 2.926 118.653 115.700 0.045 0.000 2.669 87 S HA 0.519 5.016 4.470 0.046 0.000 0.270 87 S C -0.445 174.182 174.600 0.044 0.000 1.225 87 S CA -0.564 57.656 58.200 0.034 0.000 0.991 87 S CB 0.854 64.069 63.200 0.025 0.000 0.987 87 S HN 0.810 nan 8.310 nan 0.000 0.552 88 D N -0.261 120.167 120.400 0.046 0.000 3.515 88 D HA -0.102 4.566 4.640 0.046 0.000 0.247 88 D C 0.730 177.085 176.300 0.091 0.000 1.084 88 D CA 0.308 54.343 54.000 0.059 0.000 1.030 88 D CB -1.656 39.173 40.800 0.049 0.000 0.946 88 D HN 0.317 nan 8.370 nan 0.000 0.420 89 V N 0.898 120.883 119.914 0.119 0.000 2.255 89 V HA -0.309 3.838 4.120 0.046 0.000 0.247 89 V C 2.739 179.012 176.094 0.300 0.000 1.051 89 V CA 2.651 65.081 62.300 0.217 0.000 1.018 89 V CB -0.500 31.459 31.823 0.226 0.000 0.641 89 V HN 0.695 nan 8.190 nan 0.000 0.445 90 A N 0.075 123.023 122.820 0.212 0.000 1.940 90 A HA -0.299 4.049 4.320 0.046 0.000 0.219 90 A C 2.168 179.874 177.584 0.203 0.000 1.176 90 A CA 2.139 54.304 52.037 0.212 0.000 0.631 90 A CB -0.827 18.238 19.000 0.109 0.000 0.814 90 A HN 0.582 nan 8.150 nan 0.000 0.446 91 N N -0.430 118.351 118.700 0.136 0.000 2.104 91 N HA -0.170 4.598 4.740 0.046 0.000 0.190 91 N C 1.707 177.262 175.510 0.075 0.000 1.024 91 N CA 1.565 54.670 53.050 0.092 0.000 0.853 91 N CB -0.176 38.349 38.487 0.063 0.000 1.008 91 N HN 0.486 nan 8.380 nan 0.000 0.424 92 Q N -0.549 119.282 119.800 0.051 0.000 2.167 92 Q HA -0.041 4.327 4.340 0.046 0.000 0.202 92 Q C 1.484 177.375 176.000 -0.181 0.000 0.970 92 Q CA 0.953 56.699 55.803 -0.095 0.000 0.855 92 Q CB -0.489 28.133 28.738 -0.193 0.000 0.911 92 Q HN 0.480 nan 8.270 nan 0.000 0.438 93 F N 0.624 120.625 119.950 0.085 0.000 2.765 93 F HA 0.310 4.864 4.527 0.045 0.000 0.302 93 F C 1.120 176.953 175.800 0.054 0.000 1.111 93 F CA -0.337 57.707 58.000 0.073 0.000 1.359 93 F CB -0.086 38.954 39.000 0.067 0.000 1.097 93 F HN -0.169 nan 8.300 nan 0.000 0.577 94 A N 0.382 123.314 122.820 0.186 0.000 2.561 94 A HA 0.367 4.715 4.320 0.046 0.000 0.234 94 A C 1.575 179.218 177.584 0.099 0.000 1.055 94 A CA 1.033 53.145 52.037 0.124 0.000 0.756 94 A CB -0.661 18.391 19.000 0.086 0.000 0.986 94 A HN 0.882 nan 8.150 nan 0.000 0.505 95 G N 0.766 109.616 108.800 0.084 0.000 2.308 95 G HA2 -0.189 3.799 3.960 0.046 0.000 0.221 95 G HA3 -0.189 3.799 3.960 0.046 0.000 0.221 95 G C 0.114 175.058 174.900 0.073 0.000 1.032 95 G CA 0.178 45.319 45.100 0.068 0.000 0.623 95 G HN 1.006 nan 8.290 nan 0.000 0.506 96 I N 1.811 122.440 120.570 0.098 0.000 2.447 96 I HA 0.417 4.614 4.170 0.046 0.000 0.287 96 I C -1.196 174.979 176.117 0.095 0.000 1.023 96 I CA -0.776 60.581 61.300 0.095 0.000 1.083 96 I CB 1.925 39.991 38.000 0.111 0.000 1.245 96 I HN 0.176 nan 8.210 nan 0.000 0.434 97 D N 4.381 124.819 120.400 0.063 0.000 2.252 97 D HA 0.412 5.080 4.640 0.046 0.000 0.245 97 D C 0.854 177.171 176.300 0.028 0.000 1.009 97 D CA 0.293 54.318 54.000 0.041 0.000 0.870 97 D CB 2.422 43.240 40.800 0.031 0.000 1.251 97 D HN 0.808 nan 8.370 nan 0.000 0.460 98 G N 2.530 111.335 108.800 0.009 0.000 2.184 98 G HA2 -0.256 3.732 3.960 0.046 0.000 0.264 98 G HA3 -0.256 3.732 3.960 0.046 0.000 0.264 98 G C 0.180 175.084 174.900 0.007 0.000 0.975 98 G CA 1.228 46.330 45.100 0.003 0.000 0.642 98 G HN 0.849 nan 8.290 nan 0.000 0.536 99 K N -2.337 118.072 120.400 0.016 0.000 2.735 99 K HA 0.819 5.166 4.320 0.046 0.000 0.295 99 K C -0.766 175.859 176.600 0.043 0.000 1.052 99 K CA -0.517 55.778 56.287 0.014 0.000 0.853 99 K CB 0.731 33.249 32.500 0.030 0.000 1.535 99 K HN 1.714 nan 8.250 nan 0.000 0.383 100 A N 0.734 123.557 122.820 0.005 0.000 2.566 100 A HA 0.704 5.052 4.320 0.046 0.000 0.290 100 A C -1.696 175.840 177.584 -0.080 0.000 1.071 100 A CA -0.845 51.232 52.037 0.066 0.000 0.658 100 A CB 1.585 20.747 19.000 0.271 0.000 1.285 100 A HN 0.941 nan 8.150 nan 0.000 0.427 101 M N 0.002 119.564 119.600 -0.064 0.000 2.433 101 M HA 0.809 5.316 4.480 0.046 0.000 0.290 101 M C -1.953 174.263 176.300 -0.141 0.000 1.173 101 M CA -0.784 54.353 55.300 -0.272 0.000 0.905 101 M CB 2.113 34.476 32.600 -0.395 0.000 1.692 101 M HN 0.399 nan 8.290 nan 0.000 0.462 102 V N 2.093 121.929 119.914 -0.131 0.000 2.443 102 V HA 0.538 4.686 4.120 0.046 0.000 0.293 102 V C -0.401 175.726 176.094 0.054 0.000 1.021 102 V CA -0.286 62.047 62.300 0.055 0.000 0.848 102 V CB 1.860 33.807 31.823 0.207 0.000 0.998 102 V HN 1.018 nan 8.190 nan 0.000 0.424 103 T N 4.378 118.947 114.554 0.026 0.000 2.824 103 T HA 0.643 5.021 4.350 0.046 0.000 0.280 103 T C -0.392 174.326 174.700 0.031 0.000 0.995 103 T CA -0.427 61.646 62.100 -0.044 0.000 1.009 103 T CB 1.823 70.619 68.868 -0.120 0.000 0.955 103 T HN 0.335 nan 8.240 nan 0.000 0.452 104 V N 3.966 123.857 119.914 -0.040 0.000 2.444 104 V HA 0.471 4.618 4.120 0.046 0.000 0.294 104 V C -0.998 175.063 176.094 -0.055 0.000 1.022 104 V CA -0.876 61.451 62.300 0.045 0.000 0.850 104 V CB 0.905 32.761 31.823 0.055 0.000 0.992 104 V HN 0.781 nan 8.190 nan 0.000 0.426 105 F N 2.631 122.560 119.950 -0.036 0.000 2.405 105 F HA 0.400 4.959 4.527 0.054 0.000 0.355 105 F C 0.523 176.173 175.800 -0.250 0.000 1.121 105 F CA -0.641 57.230 58.000 -0.214 0.000 1.112 105 F CB 1.165 39.867 39.000 -0.497 0.000 1.126 105 F HN 0.430 nan 8.300 nan 0.000 0.481 106 D N 3.106 123.538 120.400 0.053 0.000 2.393 106 D HA 0.059 4.727 4.640 0.046 0.000 0.232 106 D C 0.428 176.708 176.300 -0.033 0.000 1.192 106 D CA 0.006 54.045 54.000 0.066 0.000 0.882 106 D CB 0.180 41.076 40.800 0.160 0.000 1.038 106 D HN 0.453 nan 8.370 nan 0.000 0.499 107 H N 2.970 122.066 119.070 0.043 0.000 2.519 107 H HA 0.243 4.826 4.556 0.046 0.000 0.289 107 H C 1.677 176.977 175.328 -0.046 0.000 1.040 107 H CA 0.446 56.502 56.048 0.013 0.000 1.165 107 H CB 0.521 30.288 29.762 0.008 0.000 1.462 107 H HN 0.723 nan 8.280 nan 0.000 0.555 108 G N 1.923 110.723 108.800 0.001 0.000 4.526 108 G HA2 -0.395 3.593 3.960 0.046 0.000 0.217 108 G HA3 -0.395 3.593 3.960 0.046 0.000 0.217 108 G C 1.179 176.030 174.900 -0.082 0.000 1.428 108 G CA 0.594 45.675 45.100 -0.032 0.000 0.928 108 G HN 0.522 nan 8.290 nan 0.000 0.639 109 D N 1.167 121.535 120.400 -0.052 0.000 2.367 109 D HA 0.260 4.928 4.640 0.046 0.000 0.207 109 D C 0.905 177.153 176.300 -0.086 0.000 1.034 109 D CA 0.863 54.823 54.000 -0.066 0.000 0.861 109 D CB 0.300 41.075 40.800 -0.042 0.000 0.943 109 D HN 0.605 nan 8.370 nan 0.000 0.515 110 K N -0.926 119.432 120.400 -0.070 0.000 2.512 110 K HA 0.400 4.747 4.320 0.046 0.000 0.263 110 K C -1.544 175.043 176.600 -0.020 0.000 0.966 110 K CA -0.767 55.509 56.287 -0.019 0.000 0.851 110 K CB 2.208 34.744 32.500 0.059 0.000 1.395 110 K HN -0.121 nan 8.250 nan 0.000 0.440 111 Y N 1.285 121.706 120.300 0.202 0.000 2.328 111 Y HA 0.190 4.765 4.550 0.041 0.000 0.337 111 Y C -0.067 175.910 175.900 0.128 0.000 0.966 111 Y CA -0.637 57.555 58.100 0.153 0.000 1.136 111 Y CB 2.075 40.647 38.460 0.186 0.000 1.170 111 Y HN 0.396 nan 8.280 nan 0.000 0.470 112 Q N 3.749 123.706 119.800 0.262 0.000 2.303 112 Q HA 0.507 4.874 4.340 0.046 0.000 0.257 112 Q C -1.655 174.488 176.000 0.239 0.000 0.941 112 Q CA -0.621 55.311 55.803 0.214 0.000 0.931 112 Q CB 1.068 29.929 28.738 0.204 0.000 1.215 112 Q HN 0.543 nan 8.270 nan 0.000 0.437 113 V N 4.860 124.843 119.914 0.115 0.000 2.398 113 V HA 0.421 4.569 4.120 0.046 0.000 0.286 113 V C -0.382 175.785 176.094 0.121 0.000 1.026 113 V CA -0.675 61.699 62.300 0.122 0.000 0.868 113 V CB 1.599 33.459 31.823 0.062 0.000 0.982 113 V HN 0.585 nan 8.190 nan 0.000 0.443 114 V N 6.190 126.204 119.914 0.168 0.000 2.487 114 V HA 0.515 4.663 4.120 0.046 0.000 0.298 114 V C -0.237 175.903 176.094 0.077 0.000 1.028 114 V CA -0.484 61.894 62.300 0.129 0.000 0.860 114 V CB 2.029 33.976 31.823 0.206 0.000 0.991 114 V HN 0.685 nan 8.190 nan 0.000 0.427 115 I N 5.526 126.106 120.570 0.016 0.000 2.328 115 I HA 0.415 4.613 4.170 0.046 0.000 0.287 115 I C 0.624 176.716 176.117 -0.042 0.000 1.012 115 I CA -0.048 61.216 61.300 -0.060 0.000 1.195 115 I CB 0.933 38.780 38.000 -0.254 0.000 1.350 115 I HN 0.797 nan 8.210 nan 0.000 0.464 116 N N 4.894 123.591 118.700 -0.004 0.000 2.065 116 N HA -0.299 4.469 4.740 0.046 0.000 0.169 116 N C 0.676 176.210 175.510 0.039 0.000 0.608 116 N CA 2.015 55.082 53.050 0.029 0.000 1.363 116 N CB -0.411 38.106 38.487 0.050 0.000 1.390 116 N HN 0.659 nan 8.380 nan 0.000 0.417 117 E N 1.308 121.531 120.200 0.039 0.000 2.498 117 E HA 0.116 4.493 4.350 0.046 0.000 0.203 117 E C 0.193 176.814 176.600 0.036 0.000 1.013 117 E CA -0.065 56.362 56.400 0.046 0.000 0.927 117 E CB 0.673 30.399 29.700 0.042 0.000 1.012 117 E HN 0.241 nan 8.360 nan 0.000 0.482 118 K N 2.010 122.423 120.400 0.020 0.000 2.253 118 K HA 0.172 4.520 4.320 0.046 0.000 0.277 118 K C -0.712 175.896 176.600 0.014 0.000 1.053 118 K CA -0.151 56.142 56.287 0.009 0.000 0.892 118 K CB 1.048 33.544 32.500 -0.007 0.000 1.102 118 K HN -0.228 nan 8.250 nan 0.000 0.469 119 T N 3.595 118.157 114.554 0.014 0.000 2.799 119 T HA 0.019 4.397 4.350 0.046 0.000 0.296 119 T C 1.325 176.022 174.700 -0.005 0.000 0.947 119 T CA -0.345 61.762 62.100 0.013 0.000 1.141 119 T CB 0.712 69.576 68.868 -0.008 0.000 0.891 119 T HN 0.552 nan 8.240 nan 0.000 0.533 120 V N 2.642 122.551 119.914 -0.009 0.000 3.307 120 V HA 0.548 4.696 4.120 0.046 0.000 0.253 120 V C 0.579 176.620 176.094 -0.087 0.000 1.149 120 V CA 0.334 62.623 62.300 -0.018 0.000 1.112 120 V CB -0.272 31.577 31.823 0.044 0.000 0.777 120 V HN 0.782 nan 8.190 nan 0.000 0.464 121 I N -0.116 120.364 120.570 -0.150 0.000 2.800 121 I HA 0.351 4.549 4.170 0.046 0.000 0.294 121 I C -1.822 174.219 176.117 -0.127 0.000 1.538 121 I CA -0.438 60.736 61.300 -0.210 0.000 1.010 121 I CB 2.203 39.900 38.000 -0.505 0.000 1.381 121 I HN -0.023 nan 8.210 nan 0.000 0.462 122 Q N 6.018 125.781 119.800 -0.061 0.000 2.509 122 Q HA 0.205 4.572 4.340 0.046 0.000 0.236 122 Q C -1.344 174.674 176.000 0.030 0.000 1.073 122 Q CA -0.339 55.471 55.803 0.012 0.000 0.867 122 Q CB 1.006 29.742 28.738 -0.003 0.000 1.181 122 Q HN 0.520 nan 8.270 nan 0.000 0.526 123 Y N 2.110 122.367 120.300 -0.072 0.000 2.539 123 Y HA 0.073 4.650 4.550 0.045 0.000 0.352 123 Y C -0.012 175.914 175.900 0.043 0.000 1.004 123 Y CA -0.034 58.042 58.100 -0.039 0.000 1.278 123 Y CB 0.701 39.134 38.460 -0.044 0.000 1.136 123 Y HN 0.257 nan 8.280 nan 0.000 0.528 124 T N 7.651 121.991 114.554 -0.356 0.000 2.817 124 T HA 0.057 4.435 4.350 0.046 0.000 0.295 124 T C 0.001 174.402 174.700 -0.499 0.000 0.958 124 T CA -0.276 61.639 62.100 -0.309 0.000 1.157 124 T CB -0.059 68.669 68.868 -0.233 0.000 0.898 124 T HN 0.546 nan 8.240 nan 0.000 0.536 125 K N 3.246 123.529 120.400 -0.196 0.000 2.485 125 K HA 0.017 4.365 4.320 0.046 0.000 0.277 125 K C 1.215 177.784 176.600 -0.051 0.000 0.990 125 K CA 0.160 56.429 56.287 -0.030 0.000 0.994 125 K CB 0.537 33.036 32.500 -0.002 0.000 0.906 125 K HN 0.667 nan 8.250 nan 0.000 0.488 126 Q N 1.213 121.060 119.800 0.079 0.000 2.317 126 Q HA 0.224 4.591 4.340 0.046 0.000 0.220 126 Q C -0.012 176.052 176.000 0.107 0.000 0.873 126 Q CA 0.392 56.239 55.803 0.074 0.000 0.936 126 Q CB 0.657 29.474 28.738 0.131 0.000 1.105 126 Q HN 0.505 nan 8.270 nan 0.000 0.520 127 I N 0.246 120.909 120.570 0.155 0.000 2.644 127 I HA 0.252 4.449 4.170 0.046 0.000 0.291 127 I C -0.709 175.490 176.117 0.136 0.000 1.180 127 I CA -0.544 60.837 61.300 0.135 0.000 1.040 127 I CB 2.454 40.549 38.000 0.158 0.000 1.255 127 I HN -0.147 nan 8.210 nan 0.000 0.422 128 S N 2.632 118.383 115.700 0.085 0.000 2.722 128 S HA 0.964 5.462 4.470 0.046 0.000 0.292 128 S C 0.101 174.749 174.600 0.079 0.000 1.135 128 S CA -0.245 57.992 58.200 0.062 0.000 1.003 128 S CB 1.995 65.211 63.200 0.026 0.000 1.067 128 S HN 1.064 nan 8.310 nan 0.000 0.546 129 G N 0.152 108.995 108.800 0.072 0.000 2.351 129 G HA2 0.195 4.182 3.960 0.046 0.000 0.353 129 G HA3 0.195 4.182 3.960 0.046 0.000 0.353 129 G C -1.429 173.531 174.900 0.100 0.000 1.358 129 G CA -0.735 44.413 45.100 0.080 0.000 0.995 129 G HN 0.943 nan 8.290 nan 0.000 0.611 130 L N -1.411 119.866 121.223 0.089 0.000 2.375 130 L HA 0.884 5.252 4.340 0.046 0.000 0.271 130 L C 0.235 177.173 176.870 0.112 0.000 1.107 130 L CA -0.759 54.139 54.840 0.097 0.000 0.806 130 L CB 1.366 43.468 42.059 0.072 0.000 1.146 130 L HN 0.478 nan 8.230 nan 0.000 0.447 131 T N 1.306 115.933 114.554 0.121 0.000 2.771 131 T HA 0.287 4.664 4.350 0.046 0.000 0.291 131 T C 0.981 175.726 174.700 0.075 0.000 0.954 131 T CA 0.038 62.204 62.100 0.110 0.000 1.045 131 T CB 1.240 70.171 68.868 0.105 0.000 0.917 131 T HN 0.894 nan 8.240 nan 0.000 0.484 132 S N 1.289 117.034 115.700 0.075 0.000 2.632 132 S HA 0.379 4.877 4.470 0.046 0.000 0.237 132 S C 0.500 175.116 174.600 0.026 0.000 1.037 132 S CA -0.500 57.727 58.200 0.044 0.000 1.009 132 S CB 0.505 63.729 63.200 0.041 0.000 0.974 132 S HN 0.413 nan 8.310 nan 0.000 0.544 133 S N 0.532 116.275 115.700 0.071 0.000 2.556 133 S HA 0.746 5.244 4.470 0.046 0.000 0.271 133 S C -1.322 173.401 174.600 0.204 0.000 1.135 133 S CA -0.818 57.429 58.200 0.077 0.000 0.858 133 S CB 1.700 64.924 63.200 0.040 0.000 1.114 133 S HN 0.361 nan 8.310 nan 0.000 0.468 134 L N 1.776 123.098 121.223 0.166 0.000 2.350 134 L HA 0.877 5.245 4.340 0.046 0.000 0.260 134 L C -0.462 176.607 176.870 0.331 0.000 1.015 134 L CA -0.697 54.299 54.840 0.260 0.000 0.821 134 L CB 2.326 44.480 42.059 0.158 0.000 1.370 134 L HN 0.825 nan 8.230 nan 0.000 0.416 135 S N 0.086 116.026 115.700 0.400 0.000 2.579 135 S HA 0.652 5.149 4.470 0.046 0.000 0.272 135 S C -1.767 173.037 174.600 0.340 0.000 1.141 135 S CA -0.694 57.729 58.200 0.371 0.000 0.843 135 S CB 2.192 65.668 63.200 0.460 0.000 1.122 135 S HN 0.540 nan 8.310 nan 0.000 0.468 136 Y N 2.251 122.648 120.300 0.160 0.000 2.327 136 Y HA 0.693 5.271 4.550 0.047 0.000 0.325 136 Y C -1.331 174.639 175.900 0.116 0.000 0.999 136 Y CA -1.274 56.891 58.100 0.108 0.000 1.195 136 Y CB 1.140 39.678 38.460 0.129 0.000 1.132 136 Y HN 0.925 nan 8.280 nan 0.000 0.455 137 N N 4.273 122.950 118.700 -0.038 0.000 2.372 137 N HA 0.865 5.632 4.740 0.046 0.000 0.291 137 N C -1.582 173.783 175.510 -0.243 0.000 1.024 137 N CA 0.187 53.144 53.050 -0.155 0.000 0.873 137 N CB 1.734 40.254 38.487 0.055 0.000 1.206 137 N HN 0.941 nan 8.380 nan 0.000 0.486 138 A N 0.897 123.535 122.820 -0.303 0.000 2.522 138 A HA 0.516 4.864 4.320 0.046 0.000 0.291 138 A C -0.635 176.853 177.584 -0.162 0.000 1.039 138 A CA -0.623 51.289 52.037 -0.208 0.000 0.643 138 A CB 0.018 18.883 19.000 -0.225 0.000 1.310 138 A HN 0.659 nan 8.150 nan 0.000 0.436 139 T N -1.716 112.783 114.554 -0.092 0.000 2.927 139 T HA 0.579 4.956 4.350 0.046 0.000 0.281 139 T C 0.469 175.141 174.700 -0.047 0.000 0.998 139 T CA 0.069 62.132 62.100 -0.062 0.000 1.019 139 T CB 1.379 70.223 68.868 -0.040 0.000 1.061 139 T HN 0.501 nan 8.240 nan 0.000 0.518 140 E N -0.167 120.016 120.200 -0.029 0.000 2.516 140 E HA 0.014 4.392 4.350 0.046 0.000 0.199 140 E C 1.519 178.116 176.600 -0.005 0.000 1.069 140 E CA 0.565 56.960 56.400 -0.009 0.000 0.876 140 E CB 0.044 29.742 29.700 -0.003 0.000 0.843 140 E HN 0.612 nan 8.360 nan 0.000 0.530 141 E N -1.611 118.580 120.200 -0.015 0.000 2.290 141 E HA 0.052 4.430 4.350 0.046 0.000 0.199 141 E C 1.204 177.791 176.600 -0.022 0.000 0.912 141 E CA 1.142 57.533 56.400 -0.015 0.000 0.924 141 E CB 0.372 30.062 29.700 -0.016 0.000 0.901 141 E HN 0.255 nan 8.360 nan 0.000 0.487 142 T N -1.523 113.013 114.554 -0.030 0.000 3.215 142 T HA 0.238 4.615 4.350 0.046 0.000 0.271 142 T C 0.634 175.299 174.700 -0.057 0.000 1.012 142 T CA -0.333 61.742 62.100 -0.042 0.000 0.899 142 T CB 0.301 69.144 68.868 -0.041 0.000 1.089 142 T HN -0.127 nan 8.240 nan 0.000 0.552 143 S N 1.277 116.951 115.700 -0.043 0.000 2.584 143 S HA 0.439 4.937 4.470 0.046 0.000 0.273 143 S C 1.337 175.871 174.600 -0.109 0.000 1.311 143 S CA -0.860 57.311 58.200 -0.047 0.000 1.034 143 S CB 0.188 63.423 63.200 0.059 0.000 0.939 143 S HN 0.549 nan 8.310 nan 0.000 0.513 144 I N 0.590 120.993 120.570 -0.279 0.000 3.578 144 I HA 0.377 4.575 4.170 0.046 0.000 0.295 144 I C -0.647 175.295 176.117 -0.292 0.000 1.280 144 I CA 0.012 61.065 61.300 -0.411 0.000 1.347 144 I CB -0.015 37.553 38.000 -0.720 0.000 1.051 144 I HN 0.241 nan 8.210 nan 0.000 0.460 145 F N 1.538 121.416 119.950 -0.119 0.000 2.557 145 F HA 0.525 5.082 4.527 0.049 0.000 0.336 145 F C 1.012 176.813 175.800 0.002 0.000 1.058 145 F CA -2.098 55.829 58.000 -0.120 0.000 0.988 145 F CB 1.140 40.001 39.000 -0.232 0.000 1.275 145 F HN -0.059 nan 8.300 nan 0.000 0.488 146 S N -1.150 114.664 115.700 0.189 0.000 2.576 146 S HA 0.063 4.561 4.470 0.046 0.000 0.272 146 S C 1.252 175.989 174.600 0.228 0.000 1.352 146 S CA 0.101 58.382 58.200 0.135 0.000 1.021 146 S CB 0.492 63.727 63.200 0.058 0.000 0.887 146 S HN 0.812 nan 8.310 nan 0.000 0.542 147 T N -1.101 113.563 114.554 0.183 0.000 2.778 147 T HA -0.065 4.313 4.350 0.046 0.000 0.269 147 T C 0.574 175.448 174.700 0.290 0.000 1.050 147 T CA 1.016 63.242 62.100 0.210 0.000 1.137 147 T CB -0.604 68.332 68.868 0.115 0.000 0.860 147 T HN 0.492 nan 8.240 nan 0.000 0.468 148 V N 1.347 121.387 119.914 0.210 0.000 2.540 148 V HA 0.599 4.747 4.120 0.046 0.000 0.302 148 V C -0.447 175.702 176.094 0.090 0.000 1.035 148 V CA -1.044 61.370 62.300 0.190 0.000 0.873 148 V CB 2.047 33.940 31.823 0.117 0.000 0.992 148 V HN 0.192 nan 8.190 nan 0.000 0.428 149 V N 4.182 124.124 119.914 0.046 0.000 2.459 149 V HA 0.434 4.582 4.120 0.046 0.000 0.295 149 V C -0.084 176.053 176.094 0.072 0.000 1.029 149 V CA -0.654 61.590 62.300 -0.093 0.000 0.874 149 V CB 2.008 33.563 31.823 -0.445 0.000 0.985 149 V HN 0.935 nan 8.190 nan 0.000 0.438 150 E N 2.942 123.203 120.200 0.102 0.000 2.197 150 E HA 0.684 5.061 4.350 0.046 0.000 0.281 150 E C -0.412 176.306 176.600 0.197 0.000 0.995 150 E CA -0.429 56.059 56.400 0.146 0.000 0.808 150 E CB 1.848 31.606 29.700 0.097 0.000 1.093 150 E HN 0.785 nan 8.360 nan 0.000 0.394 151 A N 2.864 125.763 122.820 0.132 0.000 2.331 151 A HA 0.553 4.901 4.320 0.046 0.000 0.320 151 A C -0.801 176.811 177.584 0.046 0.000 1.138 151 A CA -0.623 51.383 52.037 -0.051 0.000 0.790 151 A CB 1.063 19.945 19.000 -0.196 0.000 1.206 151 A HN 0.394 nan 8.150 nan 0.000 0.470 152 V N 2.557 122.452 119.914 -0.032 0.000 2.487 152 V HA 0.640 4.788 4.120 0.046 0.000 0.298 152 V C 0.218 176.172 176.094 -0.233 0.000 1.028 152 V CA -0.217 62.023 62.300 -0.100 0.000 0.860 152 V CB 1.924 33.719 31.823 -0.047 0.000 0.991 152 V HN 1.080 nan 8.190 nan 0.000 0.427 153 T N 1.473 115.876 114.554 -0.251 0.000 2.855 153 T HA 0.730 5.108 4.350 0.046 0.000 0.281 153 T C -1.121 173.363 174.700 -0.359 0.000 1.007 153 T CA -0.578 61.400 62.100 -0.204 0.000 1.009 153 T CB 1.285 70.135 68.868 -0.029 0.000 0.983 153 T HN 0.358 nan 8.240 nan 0.000 0.455 154 Y N 1.834 122.121 120.300 -0.022 0.000 2.388 154 Y HA 0.517 5.070 4.550 0.006 0.000 0.328 154 Y C 0.999 176.900 175.900 0.002 0.000 0.963 154 Y CA -0.804 57.291 58.100 -0.009 0.000 1.240 154 Y CB 1.522 39.969 38.460 -0.021 0.000 1.118 154 Y HN 1.004 nan 8.280 nan 0.000 0.484 155 T N -1.764 112.860 114.554 0.116 0.000 2.940 155 T HA 0.649 5.026 4.350 0.046 0.000 0.288 155 T C 0.886 175.635 174.700 0.081 0.000 1.045 155 T CA -0.489 61.664 62.100 0.088 0.000 1.018 155 T CB 1.700 70.605 68.868 0.061 0.000 1.151 155 T HN 1.045 nan 8.240 nan 0.000 0.529 156 G N 0.182 109.024 108.800 0.070 0.000 2.143 156 G HA2 -0.234 3.754 3.960 0.046 0.000 0.248 156 G HA3 -0.234 3.754 3.960 0.046 0.000 0.248 156 G C 0.700 175.638 174.900 0.064 0.000 0.991 156 G CA 0.430 45.566 45.100 0.060 0.000 0.689 156 G HN 0.806 nan 8.290 nan 0.000 0.522 157 L N -0.349 120.920 121.223 0.076 0.000 2.056 157 L HA 0.203 4.571 4.340 0.046 0.000 0.207 157 L C 2.462 179.371 176.870 0.065 0.000 1.078 157 L CA 1.260 56.145 54.840 0.076 0.000 0.749 157 L CB -0.900 41.214 42.059 0.092 0.000 0.901 157 L HN 0.546 nan 8.230 nan 0.000 0.433 158 A N 0.000 122.859 122.820 0.065 0.000 2.254 158 A HA 0.000 4.348 4.320 0.046 0.000 0.244 158 A CA 0.000 52.071 52.037 0.056 0.000 0.836 158 A CB 0.000 19.035 19.000 0.058 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486