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 1xvw_1_A DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMLNVG ATAPDFTLRD QNQQLVTLRG YRGAKNVLLV FFPLAFTGIX DATA SEQUENCE QGELDQLRDH LPEFENDDSA ALAISVGPPP THKIWATQSG FTFPLLSDFW DATA SEQUENCE PHGAVSQAYG VFNEQAGIAN RGTFVVDRSG IIRFAEMKQP GEVRDQRLWT DATA SEQUENCE DALAALTA 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.308 177.300 0.014 0.000 1.155 -4 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 -4 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 -3 R N 0.156 120.675 120.500 0.032 0.000 2.509 -3 R HA 0.465 4.804 4.340 -0.001 0.000 0.297 -3 R C 1.285 177.629 176.300 0.074 0.000 0.951 -3 R CA 0.281 56.443 56.100 0.102 0.000 1.103 -3 R CB 0.977 31.335 30.300 0.097 0.000 1.283 -3 R HN 0.538 nan 8.270 nan 0.000 0.534 -2 G N 1.199 110.022 108.800 0.039 0.000 2.677 -2 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.321 -2 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.321 -2 G C 0.653 175.528 174.900 -0.043 0.000 1.181 -2 G CA 0.708 45.820 45.100 0.020 0.000 0.965 -2 G HN 0.305 nan 8.290 nan 0.000 0.548 -1 S N 0.858 116.399 115.700 -0.265 0.000 2.593 -1 S HA 0.297 4.766 4.470 -0.001 0.000 0.236 -1 S C 0.297 174.759 174.600 -0.229 0.000 0.991 -1 S CA 0.141 58.208 58.200 -0.221 0.000 0.963 -1 S CB -0.144 62.932 63.200 -0.207 0.000 0.865 -1 S HN 0.581 nan 8.310 nan 0.000 0.488 0 H N 1.858 120.946 119.070 0.030 0.000 3.008 0 H HA 0.192 4.747 4.556 -0.001 0.000 0.268 0 H C 0.176 175.526 175.328 0.038 0.000 1.323 0 H CA -0.141 55.921 56.048 0.024 0.000 1.401 0 H CB -0.286 29.483 29.762 0.012 0.000 1.556 0 H HN 0.420 nan 8.280 nan 0.000 0.502 1 M N 3.429 123.108 119.600 0.133 0.000 2.261 1 M HA -0.021 4.458 4.480 -0.001 0.000 0.350 1 M C -0.193 176.209 176.300 0.169 0.000 1.343 1 M CA 0.030 55.429 55.300 0.166 0.000 1.003 1 M CB 0.372 33.055 32.600 0.138 0.000 1.848 1 M HN 0.445 nan 8.290 nan 0.000 0.456 2 L N 5.442 126.775 121.223 0.183 0.000 2.485 2 L HA 0.046 4.385 4.340 -0.001 0.000 0.275 2 L C 0.482 177.452 176.870 0.166 0.000 1.207 2 L CA -0.151 54.739 54.840 0.083 0.000 0.855 2 L CB 0.094 42.088 42.059 -0.107 0.000 1.114 2 L HN 0.746 nan 8.230 nan 0.000 0.485 3 N N 0.965 119.715 118.700 0.084 0.000 2.489 3 N HA 0.254 4.993 4.740 -0.001 0.000 0.284 3 N C -0.503 175.056 175.510 0.082 0.000 1.158 3 N CA -0.613 52.485 53.050 0.081 0.000 0.965 3 N CB 1.714 40.225 38.487 0.039 0.000 1.195 3 N HN 0.171 nan 8.380 nan 0.000 0.506 4 V N 0.761 120.720 119.914 0.075 0.000 2.720 4 V HA 0.140 4.259 4.120 -0.001 0.000 0.307 4 V C 1.536 177.663 176.094 0.054 0.000 1.071 4 V CA 1.746 64.094 62.300 0.079 0.000 1.199 4 V CB 0.258 32.116 31.823 0.059 0.000 0.900 4 V HN 1.073 nan 8.190 nan 0.000 0.494 5 G N 3.270 112.102 108.800 0.054 0.000 2.254 5 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.225 5 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.225 5 G C 0.465 175.373 174.900 0.013 0.000 1.003 5 G CA 0.158 45.277 45.100 0.032 0.000 0.622 5 G HN 1.548 nan 8.290 nan 0.000 0.507 6 A N 0.528 123.350 122.820 0.004 0.000 2.386 6 A HA 0.651 4.970 4.320 -0.001 0.000 0.248 6 A C 0.733 178.290 177.584 -0.045 0.000 1.082 6 A CA 1.159 53.177 52.037 -0.032 0.000 0.789 6 A CB 0.255 19.219 19.000 -0.060 0.000 1.025 6 A HN 0.792 nan 8.150 nan 0.000 0.490 7 T N 1.869 116.384 114.554 -0.065 0.000 2.851 7 T HA 0.451 4.800 4.350 -0.001 0.000 0.298 7 T C 0.572 175.194 174.700 -0.131 0.000 0.977 7 T CA 0.525 62.584 62.100 -0.067 0.000 1.126 7 T CB 0.757 69.590 68.868 -0.059 0.000 0.916 7 T HN 0.992 nan 8.240 nan 0.000 0.529 8 A N 5.840 128.599 122.820 -0.102 0.000 2.454 8 A HA 0.457 4.776 4.320 -0.001 0.000 0.260 8 A C -2.155 175.334 177.584 -0.160 0.000 1.106 8 A CA -1.297 50.646 52.037 -0.157 0.000 0.780 8 A CB -0.372 18.669 19.000 0.068 0.000 1.044 8 A HN 0.494 nan 8.150 nan 0.000 0.498 9 P HA 0.065 nan 4.420 nan 0.000 0.268 9 P C -0.404 176.966 177.300 0.116 0.000 1.204 9 P CA 0.079 63.097 63.100 -0.137 0.000 0.768 9 P CB 0.529 32.085 31.700 -0.241 0.000 0.842 10 D N 2.508 122.935 120.400 0.044 0.000 2.362 10 D HA 0.302 4.941 4.640 -0.001 0.000 0.242 10 D C -0.036 176.338 176.300 0.124 0.000 1.132 10 D CA 0.824 54.814 54.000 -0.017 0.000 0.907 10 D CB 0.372 41.149 40.800 -0.037 0.000 1.195 10 D HN 0.253 nan 8.370 nan 0.000 0.429 11 F N -2.281 117.727 119.950 0.097 0.000 2.693 11 F HA 0.472 4.998 4.527 -0.001 0.000 0.309 11 F C -1.159 174.681 175.800 0.068 0.000 1.129 11 F CA -0.959 57.092 58.000 0.085 0.000 0.948 11 F CB 1.346 40.412 39.000 0.110 0.000 1.315 11 F HN -0.037 nan 8.300 nan 0.000 0.447 12 T N 3.495 118.263 114.554 0.357 0.000 2.965 12 T HA 0.724 5.073 4.350 -0.001 0.000 0.306 12 T C -1.060 173.795 174.700 0.259 0.000 0.991 12 T CA -0.428 61.820 62.100 0.247 0.000 1.001 12 T CB 0.950 69.890 68.868 0.120 0.000 0.984 12 T HN 0.672 nan 8.240 nan 0.000 0.446 13 L N 1.969 123.355 121.223 0.273 0.000 2.393 13 L HA 0.683 5.022 4.340 -0.001 0.000 0.260 13 L C -0.229 176.728 176.870 0.145 0.000 1.002 13 L CA -1.362 53.583 54.840 0.174 0.000 0.818 13 L CB 2.068 44.186 42.059 0.099 0.000 1.369 13 L HN 0.281 nan 8.230 nan 0.000 0.412 14 R N 1.243 121.814 120.500 0.118 0.000 2.438 14 R HA 0.225 4.565 4.340 -0.001 0.000 0.287 14 R C -0.498 175.867 176.300 0.108 0.000 1.077 14 R CA -0.367 55.793 56.100 0.100 0.000 1.034 14 R CB 0.302 30.649 30.300 0.079 0.000 0.993 14 R HN 0.595 nan 8.270 nan 0.000 0.459 15 D N 1.189 121.650 120.400 0.102 0.000 2.511 15 D HA -0.028 4.611 4.640 -0.001 0.000 0.276 15 D C 0.654 177.018 176.300 0.107 0.000 1.220 15 D CA -0.360 53.705 54.000 0.108 0.000 1.077 15 D CB 0.380 41.236 40.800 0.094 0.000 1.126 15 D HN 0.454 nan 8.370 nan 0.000 0.583 16 Q N -0.120 119.746 119.800 0.110 0.000 2.291 16 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 16 Q C 0.214 176.251 176.000 0.063 0.000 0.976 16 Q CA 1.361 57.229 55.803 0.109 0.000 0.875 16 Q CB -0.883 27.919 28.738 0.107 0.000 0.927 16 Q HN 0.578 nan 8.270 nan 0.000 0.450 17 N N 0.627 119.357 118.700 0.050 0.000 2.268 17 N HA 0.030 4.769 4.740 -0.001 0.000 0.204 17 N C -0.481 175.050 175.510 0.034 0.000 1.124 17 N CA -0.082 52.989 53.050 0.035 0.000 0.838 17 N CB 0.464 38.968 38.487 0.029 0.000 0.994 17 N HN 0.096 nan 8.380 nan 0.000 0.489 18 Q N -0.687 119.137 119.800 0.040 0.000 2.460 18 Q HA -0.221 4.119 4.340 -0.001 0.000 0.248 18 Q C -0.693 175.333 176.000 0.044 0.000 0.847 18 Q CA 0.971 56.797 55.803 0.038 0.000 1.214 18 Q CB -1.768 26.984 28.738 0.024 0.000 1.523 18 Q HN 0.635 nan 8.270 nan 0.000 0.602 19 Q N 0.234 120.064 119.800 0.050 0.000 2.299 19 Q HA 0.484 4.824 4.340 -0.001 0.000 0.246 19 Q C 0.292 176.331 176.000 0.064 0.000 0.935 19 Q CA -0.268 55.565 55.803 0.049 0.000 0.887 19 Q CB 0.744 29.510 28.738 0.047 0.000 1.223 19 Q HN 0.234 nan 8.270 nan 0.000 0.439 20 L N 2.158 123.416 121.223 0.059 0.000 2.290 20 L HA 0.308 4.648 4.340 -0.001 0.000 0.284 20 L C -0.639 176.278 176.870 0.079 0.000 1.078 20 L CA -0.583 54.301 54.840 0.073 0.000 0.815 20 L CB 0.919 43.012 42.059 0.057 0.000 1.162 20 L HN 0.302 nan 8.230 nan 0.000 0.435 21 V N 2.622 122.611 119.914 0.125 0.000 2.448 21 V HA 0.419 4.538 4.120 -0.001 0.000 0.295 21 V C -0.025 176.173 176.094 0.173 0.000 1.025 21 V CA -0.429 61.962 62.300 0.151 0.000 0.859 21 V CB 1.985 33.942 31.823 0.224 0.000 0.988 21 V HN 0.739 nan 8.190 nan 0.000 0.431 22 T N 5.166 119.751 114.554 0.052 0.000 2.807 22 T HA 0.323 4.672 4.350 -0.001 0.000 0.279 22 T C 0.704 175.312 174.700 -0.154 0.000 0.993 22 T CA -0.302 61.763 62.100 -0.058 0.000 0.970 22 T CB 1.821 70.647 68.868 -0.069 0.000 0.950 22 T HN 0.492 nan 8.240 nan 0.000 0.441 23 L N 3.488 124.418 121.223 -0.488 0.000 2.012 23 L HA -0.024 4.315 4.340 -0.001 0.000 0.210 23 L C 2.551 179.372 176.870 -0.080 0.000 1.073 23 L CA 1.910 56.530 54.840 -0.366 0.000 0.748 23 L CB -0.451 41.102 42.059 -0.843 0.000 0.891 23 L HN 0.540 nan 8.230 nan 0.000 0.431 24 R N 0.213 120.623 120.500 -0.150 0.000 2.139 24 R HA -0.123 4.216 4.340 -0.001 0.000 0.243 24 R C 2.144 178.396 176.300 -0.079 0.000 1.145 24 R CA 1.536 57.586 56.100 -0.083 0.000 0.976 24 R CB -1.398 28.851 30.300 -0.086 0.000 0.866 24 R HN 0.490 nan 8.270 nan 0.000 0.449 25 G N -1.235 107.474 108.800 -0.153 0.000 2.479 25 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 25 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 25 G C 0.860 175.568 174.900 -0.320 0.000 1.115 25 G CA 0.999 45.942 45.100 -0.262 0.000 0.757 25 G HN 0.492 nan 8.290 nan 0.000 0.560 26 Y N -0.386 119.888 120.300 -0.044 0.000 2.500 26 Y HA 0.275 4.825 4.550 -0.001 0.000 0.270 26 Y C 1.730 177.619 175.900 -0.020 0.000 1.134 26 Y CA -0.519 57.567 58.100 -0.024 0.000 1.293 26 Y CB 0.191 38.640 38.460 -0.018 0.000 1.063 26 Y HN -0.044 nan 8.280 nan 0.000 0.534 27 R N 0.636 121.190 120.500 0.089 0.000 2.585 27 R HA 0.135 4.474 4.340 -0.001 0.000 0.275 27 R C 1.253 177.576 176.300 0.037 0.000 1.018 27 R CA 1.284 57.416 56.100 0.054 0.000 1.072 27 R CB -0.114 30.197 30.300 0.018 0.000 0.953 27 R HN 0.584 nan 8.270 nan 0.000 0.419 28 G N 1.924 110.747 108.800 0.039 0.000 2.205 28 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.261 28 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.261 28 G C 0.427 175.349 174.900 0.036 0.000 0.980 28 G CA 0.506 45.623 45.100 0.028 0.000 0.632 28 G HN 0.794 nan 8.290 nan 0.000 0.533 29 A N -1.011 121.844 122.820 0.058 0.000 1.964 29 A HA 0.690 5.009 4.320 -0.001 0.000 0.198 29 A C 0.868 178.505 177.584 0.088 0.000 1.599 29 A CA 1.632 53.709 52.037 0.067 0.000 0.968 29 A CB 0.665 19.703 19.000 0.064 0.000 1.029 29 A HN 0.417 nan 8.150 nan 0.000 0.508 30 K N 0.442 120.919 120.400 0.128 0.000 2.512 30 K HA 0.400 4.719 4.320 -0.001 0.000 0.263 30 K C -1.558 175.075 176.600 0.055 0.000 0.966 30 K CA -0.937 55.409 56.287 0.099 0.000 0.851 30 K CB 1.427 34.012 32.500 0.141 0.000 1.395 30 K HN 0.170 nan 8.250 nan 0.000 0.440 31 N N 0.747 119.456 118.700 0.015 0.000 2.530 31 N HA 0.290 5.030 4.740 -0.001 0.000 0.277 31 N C -0.923 174.547 175.510 -0.067 0.000 1.168 31 N CA -0.225 52.824 53.050 -0.002 0.000 0.979 31 N CB 1.433 39.925 38.487 0.008 0.000 1.141 31 N HN 0.144 nan 8.380 nan 0.000 0.459 32 V N 2.202 122.068 119.914 -0.080 0.000 2.487 32 V HA 0.290 4.410 4.120 -0.001 0.000 0.298 32 V C -0.211 175.826 176.094 -0.096 0.000 1.028 32 V CA -0.912 61.283 62.300 -0.175 0.000 0.860 32 V CB 1.815 33.475 31.823 -0.271 0.000 0.991 32 V HN 0.435 nan 8.190 nan 0.000 0.427 33 L N 6.478 127.615 121.223 -0.142 0.000 2.265 33 L HA 0.571 4.910 4.340 -0.001 0.000 0.288 33 L C -0.691 176.036 176.870 -0.238 0.000 1.058 33 L CA 0.299 55.028 54.840 -0.187 0.000 0.809 33 L CB 0.727 42.632 42.059 -0.256 0.000 1.179 33 L HN 0.559 nan 8.230 nan 0.000 0.429 34 L N 6.409 127.530 121.223 -0.169 0.000 2.280 34 L HA 0.505 4.845 4.340 -0.001 0.000 0.287 34 L C -0.811 175.879 176.870 -0.301 0.000 1.023 34 L CA -0.815 53.895 54.840 -0.217 0.000 0.819 34 L CB 1.676 43.699 42.059 -0.059 0.000 1.212 34 L HN 0.320 nan 8.230 nan 0.000 0.420 35 V N 3.883 123.542 119.914 -0.426 0.000 2.293 35 V HA 0.318 4.437 4.120 -0.001 0.000 0.275 35 V C -0.069 175.917 176.094 -0.179 0.000 1.021 35 V CA -0.441 61.650 62.300 -0.349 0.000 0.815 35 V CB 0.672 32.209 31.823 -0.478 0.000 1.025 35 V HN 0.383 nan 8.190 nan 0.000 0.448 36 F N 5.501 125.440 119.950 -0.019 0.000 2.429 36 F HA 0.624 5.151 4.527 -0.001 0.000 0.348 36 F C 0.172 176.071 175.800 0.165 0.000 1.109 36 F CA -0.102 57.910 58.000 0.021 0.000 1.232 36 F CB 0.809 39.813 39.000 0.008 0.000 1.157 36 F HN 0.541 nan 8.300 nan 0.000 0.564 37 F N 1.521 121.575 119.950 0.173 0.000 2.613 37 F HA 0.596 5.122 4.527 -0.001 0.000 0.310 37 F C -2.783 173.107 175.800 0.151 0.000 1.085 37 F CA -2.661 55.428 58.000 0.149 0.000 0.945 37 F CB 0.919 40.001 39.000 0.137 0.000 1.298 37 F HN 0.110 nan 8.300 nan 0.000 0.455 38 P HA 0.079 nan 4.420 nan 0.000 0.212 38 P C -0.594 176.748 177.300 0.070 0.000 1.180 38 P CA 1.183 64.343 63.100 0.100 0.000 0.902 38 P CB 0.487 32.257 31.700 0.117 0.000 0.778 39 L N -1.686 119.644 121.223 0.179 0.000 2.470 39 L HA 0.579 4.918 4.340 -0.001 0.000 0.268 39 L C -0.212 176.647 176.870 -0.019 0.000 0.964 39 L CA -1.504 53.393 54.840 0.095 0.000 0.839 39 L CB 1.916 44.008 42.059 0.055 0.000 1.276 39 L HN -0.099 nan 8.230 nan 0.000 0.403 40 A N 2.217 124.924 122.820 -0.190 0.000 2.507 40 A HA 0.417 4.736 4.320 -0.001 0.000 0.235 40 A C 0.474 177.417 177.584 -1.069 0.000 1.070 40 A CA 0.479 51.798 52.037 -1.197 0.000 0.768 40 A CB -0.404 17.976 19.000 -1.034 0.000 1.011 40 A HN 0.852 nan 8.150 nan 0.000 0.502 41 F N -1.546 117.521 119.950 -1.471 0.000 2.871 41 F HA -0.210 4.317 4.527 -0.001 0.000 0.326 41 F C 0.691 176.387 175.800 -0.173 0.000 0.675 41 F CA 1.203 58.866 58.000 -0.561 0.000 1.188 41 F CB -1.791 37.015 39.000 -0.324 0.000 1.567 41 F HN 0.919 nan 8.300 nan 0.000 0.325 42 T N -1.028 113.524 114.554 -0.002 0.000 2.830 42 T HA 0.557 4.907 4.350 -0.001 0.000 0.322 42 T C -0.249 174.513 174.700 0.104 0.000 1.501 42 T CA 0.533 62.685 62.100 0.087 0.000 1.036 42 T CB 1.468 70.379 68.868 0.073 0.000 1.379 42 T HN 1.640 nan 8.240 nan 0.000 0.493 43 G N 1.894 110.763 108.800 0.114 0.000 2.728 43 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.294 43 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.294 43 G C -0.190 174.792 174.900 0.137 0.000 1.342 43 G CA -0.396 44.773 45.100 0.116 0.000 0.866 43 G HN 0.931 nan 8.290 nan 0.000 0.534 47 G N 0.949 109.847 108.800 0.163 0.000 2.422 47 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 47 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 47 G C 1.072 176.014 174.900 0.069 0.000 1.146 47 G CA 1.044 46.206 45.100 0.103 0.000 0.769 47 G HN 0.443 nan 8.290 nan 0.000 0.547 48 E N -0.025 120.217 120.200 0.070 0.000 2.047 48 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 48 E C 2.550 179.146 176.600 -0.007 0.000 0.987 48 E CA 0.533 56.953 56.400 0.034 0.000 0.799 48 E CB -0.186 29.576 29.700 0.104 0.000 0.752 48 E HN 0.352 nan 8.360 nan 0.000 0.449 49 L N 1.121 122.312 121.223 -0.052 0.000 2.217 49 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 49 L C 1.748 178.557 176.870 -0.102 0.000 1.107 49 L CA 0.644 55.321 54.840 -0.273 0.000 0.783 49 L CB -0.330 41.340 42.059 -0.647 0.000 0.919 49 L HN 0.078 nan 8.230 nan 0.000 0.442 50 D N -0.348 120.122 120.400 0.118 0.000 2.144 50 D HA -0.163 4.477 4.640 -0.001 0.000 0.200 50 D C 2.362 178.729 176.300 0.113 0.000 0.978 50 D CA 0.884 55.005 54.000 0.202 0.000 0.833 50 D CB 0.000 40.886 40.800 0.144 0.000 0.961 50 D HN 0.212 nan 8.370 nan 0.000 0.470 51 Q N 0.001 119.837 119.800 0.060 0.000 2.119 51 Q HA -0.076 4.263 4.340 -0.001 0.000 0.201 51 Q C 2.294 178.367 176.000 0.122 0.000 0.972 51 Q CA 0.362 56.220 55.803 0.093 0.000 0.847 51 Q CB -0.417 28.317 28.738 -0.006 0.000 0.903 51 Q HN 0.294 nan 8.270 nan 0.000 0.433 52 L N 1.236 122.432 121.223 -0.045 0.000 2.017 52 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 52 L C 2.554 179.390 176.870 -0.055 0.000 1.073 52 L CA 1.848 56.568 54.840 -0.200 0.000 0.745 52 L CB -0.550 41.173 42.059 -0.560 0.000 0.894 52 L HN 0.096 nan 8.230 nan 0.000 0.432 53 R N -0.453 120.075 120.500 0.047 0.000 2.096 53 R HA -0.222 4.118 4.340 -0.001 0.000 0.240 53 R C 1.689 178.077 176.300 0.147 0.000 1.139 53 R CA 2.198 58.446 56.100 0.246 0.000 0.952 53 R CB -0.604 29.929 30.300 0.389 0.000 0.854 53 R HN 0.409 nan 8.270 nan 0.000 0.436 54 D N -0.608 119.842 120.400 0.084 0.000 2.351 54 D HA -0.104 4.536 4.640 -0.001 0.000 0.216 54 D C 0.535 176.677 176.300 -0.264 0.000 0.968 54 D CA 1.061 55.012 54.000 -0.082 0.000 0.899 54 D CB 0.031 40.755 40.800 -0.126 0.000 0.907 54 D HN 0.469 nan 8.370 nan 0.000 0.514 55 H N -0.894 118.256 119.070 0.133 0.000 2.750 55 H HA 0.113 4.668 4.556 -0.002 0.000 0.252 55 H C 1.438 176.929 175.328 0.272 0.000 1.176 55 H CA -0.309 55.846 56.048 0.178 0.000 0.987 55 H CB 0.567 30.480 29.762 0.253 0.000 1.810 55 H HN 0.008 nan 8.280 nan 0.000 0.630 56 L N 2.543 123.942 121.223 0.292 0.000 2.013 56 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 56 L C -0.845 176.162 176.870 0.229 0.000 1.073 56 L CA 1.902 56.915 54.840 0.288 0.000 0.753 56 L CB -0.911 41.279 42.059 0.218 0.000 0.890 56 L HN 0.102 nan 8.230 nan 0.000 0.432 57 P HA -0.172 nan 4.420 nan 0.000 0.221 57 P C 1.077 178.387 177.300 0.017 0.000 1.145 57 P CA 1.405 64.548 63.100 0.071 0.000 0.795 57 P CB -0.056 31.670 31.700 0.044 0.000 0.775 58 E N -2.332 117.848 120.200 -0.033 0.000 2.358 58 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 58 E C 0.916 177.252 176.600 -0.440 0.000 1.010 58 E CA 0.728 56.973 56.400 -0.258 0.000 0.856 58 E CB -0.263 29.201 29.700 -0.394 0.000 0.795 58 E HN 0.361 nan 8.360 nan 0.000 0.504 59 F N 0.529 120.477 119.950 -0.003 0.000 2.717 59 F HA 0.221 4.748 4.527 0.000 0.000 0.297 59 F C 0.598 176.374 175.800 -0.042 0.000 1.113 59 F CA 0.032 58.009 58.000 -0.038 0.000 1.319 59 F CB 0.797 39.754 39.000 -0.071 0.000 1.097 59 F HN -0.243 nan 8.300 nan 0.000 0.595 60 E N 1.609 121.893 120.200 0.140 0.000 2.183 60 E HA 0.304 4.654 4.350 -0.001 0.000 0.250 60 E C -1.022 175.617 176.600 0.064 0.000 0.901 60 E CA -0.364 56.095 56.400 0.097 0.000 0.741 60 E CB 0.686 30.455 29.700 0.116 0.000 1.182 60 E HN 0.361 nan 8.360 nan 0.000 0.425 61 N N 0.231 118.959 118.700 0.047 0.000 3.522 61 N HA 0.161 4.901 4.740 -0.001 0.000 0.328 61 N C -0.008 175.525 175.510 0.039 0.000 1.623 61 N CA -0.653 52.417 53.050 0.033 0.000 0.812 61 N CB 0.384 38.875 38.487 0.008 0.000 2.008 61 N HN -0.098 nan 8.380 nan 0.000 0.601 62 D N -0.792 119.626 120.400 0.029 0.000 2.264 62 D HA -0.053 4.586 4.640 -0.001 0.000 0.208 62 D C -0.048 176.273 176.300 0.035 0.000 0.966 62 D CA 1.078 55.099 54.000 0.034 0.000 0.864 62 D CB -0.119 40.695 40.800 0.023 0.000 0.933 62 D HN 0.450 nan 8.370 nan 0.000 0.499 63 D N -0.420 119.993 120.400 0.022 0.000 2.366 63 D HA 0.032 4.671 4.640 -0.001 0.000 0.205 63 D C 0.611 176.922 176.300 0.018 0.000 1.022 63 D CA 0.397 54.408 54.000 0.017 0.000 0.868 63 D CB 0.704 41.504 40.800 -0.000 0.000 0.953 63 D HN 0.128 nan 8.370 nan 0.000 0.514 64 S N -0.847 114.863 115.700 0.017 0.000 2.615 64 S HA 0.800 5.270 4.470 -0.001 0.000 0.269 64 S C -1.110 173.488 174.600 -0.003 0.000 1.161 64 S CA -1.005 57.195 58.200 -0.000 0.000 0.817 64 S CB 2.520 65.716 63.200 -0.006 0.000 1.131 64 S HN 0.085 nan 8.310 nan 0.000 0.467 65 A N 0.031 122.801 122.820 -0.085 0.000 2.515 65 A HA 1.001 5.320 4.320 -0.001 0.000 0.296 65 A C -0.743 176.747 177.584 -0.157 0.000 1.094 65 A CA -0.589 51.375 52.037 -0.122 0.000 0.718 65 A CB 1.433 20.247 19.000 -0.310 0.000 1.307 65 A HN 2.037 nan 8.150 nan 0.000 0.408 66 A N 0.930 123.673 122.820 -0.129 0.000 2.356 66 A HA 0.756 5.075 4.320 -0.001 0.000 0.310 66 A C -1.215 176.252 177.584 -0.195 0.000 1.075 66 A CA -0.338 51.566 52.037 -0.222 0.000 0.746 66 A CB 0.769 19.580 19.000 -0.315 0.000 1.221 66 A HN 0.853 nan 8.150 nan 0.000 0.443 67 L N 1.869 122.958 121.223 -0.223 0.000 2.385 67 L HA 0.737 5.076 4.340 -0.001 0.000 0.273 67 L C 0.225 176.967 176.870 -0.213 0.000 0.990 67 L CA -0.697 54.066 54.840 -0.128 0.000 0.821 67 L CB 2.135 44.154 42.059 -0.068 0.000 1.279 67 L HN 0.803 nan 8.230 nan 0.000 0.412 68 A N 4.871 127.634 122.820 -0.094 0.000 2.292 68 A HA 0.862 5.182 4.320 -0.001 0.000 0.319 68 A C -0.627 176.930 177.584 -0.045 0.000 1.206 68 A CA -0.379 51.629 52.037 -0.047 0.000 0.835 68 A CB 0.614 19.674 19.000 0.099 0.000 1.164 68 A HN 0.662 nan 8.150 nan 0.000 0.505 69 I N 1.597 122.018 120.570 -0.247 0.000 2.465 69 I HA 0.604 4.773 4.170 -0.001 0.000 0.291 69 I C 0.140 175.916 176.117 -0.569 0.000 1.014 69 I CA -0.289 60.730 61.300 -0.468 0.000 1.093 69 I CB 2.149 39.577 38.000 -0.953 0.000 1.267 69 I HN 0.635 nan 8.210 nan 0.000 0.431 70 S N 3.063 118.459 115.700 -0.507 0.000 2.625 70 S HA 0.346 4.815 4.470 -0.001 0.000 0.271 70 S C 0.405 174.924 174.600 -0.135 0.000 1.161 70 S CA -0.542 57.314 58.200 -0.573 0.000 0.820 70 S CB 1.817 64.108 63.200 -1.514 0.000 1.137 70 S HN 0.524 nan 8.310 nan 0.000 0.470 71 V N 1.031 120.888 119.914 -0.095 0.000 3.444 71 V HA 0.372 4.491 4.120 -0.001 0.000 0.271 71 V C 1.116 177.222 176.094 0.021 0.000 1.188 71 V CA 1.000 63.254 62.300 -0.076 0.000 1.168 71 V CB -1.461 30.222 31.823 -0.233 0.000 0.810 71 V HN 0.827 nan 8.190 nan 0.000 0.500 72 G N 2.231 111.014 108.800 -0.028 0.000 2.544 72 G HA2 0.457 4.416 3.960 -0.001 0.000 0.242 72 G HA3 0.457 4.416 3.960 -0.001 0.000 0.242 72 G C -2.349 172.290 174.900 -0.436 0.000 1.247 72 G CA -0.728 44.233 45.100 -0.232 0.000 0.840 72 G HN 0.449 nan 8.290 nan 0.000 0.578 73 P HA 0.221 nan 4.420 nan 0.000 0.278 73 P C -2.180 174.849 177.300 -0.452 0.000 1.266 73 P CA -1.582 61.101 63.100 -0.694 0.000 0.807 73 P CB 1.752 32.760 31.700 -1.154 0.000 1.094 74 P HA -0.110 nan 4.420 nan 0.000 0.216 74 P C -1.345 175.923 177.300 -0.053 0.000 1.153 74 P CA 2.668 65.719 63.100 -0.083 0.000 0.858 74 P CB -1.821 29.856 31.700 -0.039 0.000 0.789 75 P HA -0.128 nan 4.420 nan 0.000 0.216 75 P C 1.538 178.855 177.300 0.029 0.000 1.150 75 P CA 1.836 64.920 63.100 -0.027 0.000 0.837 75 P CB -0.652 31.016 31.700 -0.054 0.000 0.786 76 T N -1.743 112.793 114.554 -0.030 0.000 2.701 76 T HA -0.154 4.195 4.350 -0.001 0.000 0.263 76 T C 1.539 176.313 174.700 0.124 0.000 1.040 76 T CA 1.385 63.521 62.100 0.061 0.000 1.147 76 T CB -1.088 67.740 68.868 -0.067 0.000 0.865 76 T HN 0.348 nan 8.240 nan 0.000 0.426 77 H N 0.208 119.335 119.070 0.095 0.000 2.421 77 H HA -0.004 4.551 4.556 -0.001 0.000 0.298 77 H C 2.438 177.853 175.328 0.145 0.000 1.087 77 H CA 1.015 57.166 56.048 0.171 0.000 1.330 77 H CB 0.113 29.980 29.762 0.176 0.000 1.388 77 H HN 0.087 nan 8.280 nan 0.000 0.526 78 K N 1.166 121.691 120.400 0.209 0.000 2.026 78 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 78 K C 1.901 178.581 176.600 0.133 0.000 1.048 78 K CA 1.090 57.454 56.287 0.129 0.000 0.929 78 K CB -0.321 32.228 32.500 0.082 0.000 0.713 78 K HN 0.164 nan 8.250 nan 0.000 0.439 79 I N -0.307 120.377 120.570 0.190 0.000 2.179 79 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 79 I C 2.138 178.436 176.117 0.300 0.000 1.088 79 I CA 1.170 62.611 61.300 0.235 0.000 1.357 79 I CB -1.129 37.064 38.000 0.321 0.000 1.051 79 I HN 0.372 nan 8.210 nan 0.000 0.409 80 W N 2.040 123.383 121.300 0.072 0.000 2.358 80 W HA -0.142 4.518 4.660 -0.001 0.000 0.303 80 W C 2.658 179.062 176.519 -0.193 0.000 1.208 80 W CA 2.038 59.325 57.345 -0.096 0.000 1.274 80 W CB -0.423 28.732 29.460 -0.510 0.000 1.138 80 W HN 0.134 nan 8.180 nan 0.000 0.515 81 A N -0.657 122.126 122.820 -0.061 0.000 1.902 81 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 81 A C 1.975 179.370 177.584 -0.315 0.000 1.181 81 A CA 2.430 54.308 52.037 -0.265 0.000 0.623 81 A CB -1.265 17.686 19.000 -0.081 0.000 0.818 81 A HN 0.261 nan 8.150 nan 0.000 0.443 82 T N 0.052 114.521 114.554 -0.141 0.000 2.708 82 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 82 T C 2.086 176.694 174.700 -0.153 0.000 1.037 82 T CA 1.771 63.803 62.100 -0.113 0.000 1.146 82 T CB -0.269 68.581 68.868 -0.031 0.000 0.865 82 T HN 0.621 nan 8.240 nan 0.000 0.435 83 Q N 0.594 120.321 119.800 -0.123 0.000 2.119 83 Q HA -0.016 4.324 4.340 -0.001 0.000 0.201 83 Q C 2.472 178.302 176.000 -0.283 0.000 0.972 83 Q CA 1.257 56.990 55.803 -0.117 0.000 0.847 83 Q CB -0.060 28.695 28.738 0.028 0.000 0.903 83 Q HN 0.364 nan 8.270 nan 0.000 0.433 84 S N -0.973 114.368 115.700 -0.599 0.000 2.527 84 S HA 0.110 4.579 4.470 -0.001 0.000 0.222 84 S C 1.114 175.234 174.600 -0.799 0.000 0.985 84 S CA 0.587 58.199 58.200 -0.979 0.000 0.921 84 S CB 0.558 62.405 63.200 -2.254 0.000 0.772 84 S HN 0.633 nan 8.310 nan 0.000 0.529 85 G N 1.507 109.985 108.800 -0.537 0.000 2.149 85 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.235 85 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.235 85 G C -0.267 174.539 174.900 -0.157 0.000 1.018 85 G CA -0.446 44.492 45.100 -0.269 0.000 0.728 85 G HN 0.343 nan 8.290 nan 0.000 0.508 86 F N 1.131 120.849 119.950 -0.387 0.000 2.420 86 F HA 0.563 5.089 4.527 -0.001 0.000 0.352 86 F C 1.562 177.016 175.800 -0.577 0.000 1.108 86 F CA -0.552 57.052 58.000 -0.660 0.000 1.162 86 F CB 1.532 39.863 39.000 -1.115 0.000 1.118 86 F HN 0.140 nan 8.300 nan 0.000 0.510 87 T N -0.978 113.416 114.554 -0.267 0.000 3.040 87 T HA 0.230 4.579 4.350 -0.001 0.000 0.266 87 T C 0.210 174.851 174.700 -0.097 0.000 1.005 87 T CA -0.167 61.853 62.100 -0.133 0.000 0.906 87 T CB -0.730 68.135 68.868 -0.004 0.000 1.082 87 T HN 0.180 nan 8.240 nan 0.000 0.531 88 F N 1.255 121.197 119.950 -0.013 0.000 2.378 88 F HA 0.764 5.291 4.527 -0.001 0.000 0.319 88 F C -2.962 172.812 175.800 -0.044 0.000 1.155 88 F CA -3.628 54.346 58.000 -0.044 0.000 1.157 88 F CB -0.761 38.172 39.000 -0.111 0.000 1.252 88 F HN -0.264 nan 8.300 nan 0.000 0.550 89 P HA 0.239 nan 4.420 nan 0.000 0.271 89 P C -1.080 176.289 177.300 0.115 0.000 1.220 89 P CA 0.016 63.182 63.100 0.109 0.000 0.768 89 P CB 0.821 32.602 31.700 0.134 0.000 0.848 90 L N 4.377 125.617 121.223 0.028 0.000 2.305 90 L HA 0.374 4.714 4.340 -0.001 0.000 0.284 90 L C -0.203 176.682 176.870 0.025 0.000 1.013 90 L CA -0.005 54.827 54.840 -0.014 0.000 0.819 90 L CB 0.850 42.827 42.059 -0.137 0.000 1.227 90 L HN 0.199 nan 8.230 nan 0.000 0.417 91 L N 1.946 123.170 121.223 0.002 0.000 2.322 91 L HA 0.533 4.873 4.340 -0.001 0.000 0.279 91 L C 0.122 177.061 176.870 0.115 0.000 1.036 91 L CA -0.565 54.304 54.840 0.047 0.000 0.807 91 L CB 1.657 43.684 42.059 -0.054 0.000 1.226 91 L HN 0.503 nan 8.230 nan 0.000 0.433 92 S N 0.899 116.696 115.700 0.162 0.000 2.399 92 S HA 0.079 4.548 4.470 -0.001 0.000 0.301 92 S C -0.089 174.578 174.600 0.111 0.000 1.093 92 S CA -0.405 57.895 58.200 0.165 0.000 1.077 92 S CB 0.475 63.739 63.200 0.107 0.000 0.980 92 S HN 0.503 nan 8.310 nan 0.000 0.494 93 D N 2.323 122.759 120.400 0.060 0.000 3.110 93 D HA 0.183 4.822 4.640 -0.001 0.000 0.254 93 D C 0.374 176.695 176.300 0.036 0.000 1.283 93 D CA -0.461 53.546 54.000 0.011 0.000 0.944 93 D CB -0.404 40.373 40.800 -0.038 0.000 1.066 93 D HN 0.492 nan 8.370 nan 0.000 0.496 94 F N 0.150 120.081 119.950 -0.032 0.000 2.220 94 F HA 0.244 4.771 4.527 -0.001 0.000 0.290 94 F C 0.153 176.078 175.800 0.207 0.000 1.080 94 F CA 0.347 58.347 58.000 0.000 0.000 1.318 94 F CB 0.417 39.428 39.000 0.018 0.000 1.063 94 F HN 0.118 nan 8.300 nan 0.000 0.498 95 W N 3.875 125.118 121.300 -0.096 0.000 3.089 95 W HA 0.254 4.914 4.660 -0.001 0.000 0.333 95 W C -2.586 173.921 176.519 -0.019 0.000 1.053 95 W CA -1.806 55.443 57.345 -0.159 0.000 1.257 95 W CB 0.639 29.998 29.460 -0.169 0.000 1.281 95 W HN -0.147 nan 8.180 nan 0.000 0.427 96 P HA -0.036 nan 4.420 nan 0.000 0.266 96 P C -0.433 176.727 177.300 -0.234 0.000 1.195 96 P CA 0.437 63.147 63.100 -0.650 0.000 0.768 96 P CB 0.691 32.069 31.700 -0.537 0.000 0.838 97 H N 1.830 120.749 119.070 -0.252 0.000 3.082 97 H HA 0.182 4.738 4.556 -0.001 0.000 0.275 97 H C 1.509 176.665 175.328 -0.287 0.000 1.032 97 H CA 1.347 57.317 56.048 -0.130 0.000 1.477 97 H CB -0.394 29.372 29.762 0.006 0.000 1.520 97 H HN 0.858 nan 8.280 nan 0.000 0.521 98 G N 3.588 112.289 108.800 -0.167 0.000 2.153 98 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.252 98 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.252 98 G C 1.315 175.898 174.900 -0.527 0.000 0.994 98 G CA 0.628 45.444 45.100 -0.473 0.000 0.698 98 G HN 0.846 nan 8.290 nan 0.000 0.521 99 A N -0.706 121.938 122.820 -0.292 0.000 1.877 99 A HA 0.174 4.494 4.320 -0.001 0.000 0.216 99 A C 2.584 180.105 177.584 -0.105 0.000 1.186 99 A CA 2.634 54.543 52.037 -0.214 0.000 0.620 99 A CB -0.420 18.485 19.000 -0.159 0.000 0.822 99 A HN 1.103 nan 8.150 nan 0.000 0.443 100 V N -0.221 119.675 119.914 -0.029 0.000 2.379 100 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 100 V C 2.744 178.930 176.094 0.155 0.000 1.044 100 V CA 2.148 64.514 62.300 0.110 0.000 1.036 100 V CB -0.757 31.081 31.823 0.025 0.000 0.664 100 V HN 0.549 nan 8.190 nan 0.000 0.453 101 S N -0.480 115.254 115.700 0.058 0.000 2.370 101 S HA -0.283 4.186 4.470 -0.001 0.000 0.226 101 S C 1.997 176.561 174.600 -0.060 0.000 1.033 101 S CA 1.606 59.762 58.200 -0.073 0.000 1.011 101 S CB -0.307 62.957 63.200 0.107 0.000 0.852 101 S HN 0.652 nan 8.310 nan 0.000 0.457 102 Q N 0.653 120.383 119.800 -0.118 0.000 2.084 102 Q HA -0.033 4.306 4.340 -0.001 0.000 0.202 102 Q C 2.545 178.535 176.000 -0.016 0.000 0.978 102 Q CA 1.328 57.090 55.803 -0.068 0.000 0.844 102 Q CB -0.376 28.250 28.738 -0.185 0.000 0.898 102 Q HN 0.606 nan 8.270 nan 0.000 0.426 103 A N 0.009 122.831 122.820 0.002 0.000 1.940 103 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 103 A C 1.440 178.963 177.584 -0.101 0.000 1.176 103 A CA 1.225 53.249 52.037 -0.022 0.000 0.631 103 A CB -0.678 18.335 19.000 0.022 0.000 0.814 103 A HN 0.440 nan 8.150 nan 0.000 0.446 104 Y N -0.832 119.382 120.300 -0.145 0.000 2.490 104 Y HA 0.297 4.846 4.550 -0.001 0.000 0.281 104 Y C 1.812 177.645 175.900 -0.111 0.000 1.174 104 Y CA 0.458 58.416 58.100 -0.236 0.000 1.295 104 Y CB 0.075 38.282 38.460 -0.421 0.000 1.062 104 Y HN 0.464 nan 8.280 nan 0.000 0.522 105 G N 0.638 109.462 108.800 0.039 0.000 2.176 105 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.252 105 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.252 105 G C 0.383 175.304 174.900 0.036 0.000 1.024 105 G CA 0.575 45.704 45.100 0.050 0.000 0.755 105 G HN 0.594 nan 8.290 nan 0.000 0.507 106 V N -3.442 116.464 119.914 -0.013 0.000 2.915 106 V HA 0.745 4.864 4.120 -0.001 0.000 0.364 106 V C 0.150 176.245 176.094 0.002 0.000 1.354 106 V CA -0.910 61.353 62.300 -0.061 0.000 1.213 106 V CB -0.208 31.486 31.823 -0.215 0.000 1.268 106 V HN 0.535 nan 8.190 nan 0.000 0.557 107 F N 2.452 122.333 119.950 -0.116 0.000 2.443 107 F HA 0.637 5.164 4.527 -0.001 0.000 0.335 107 F C 0.174 175.939 175.800 -0.058 0.000 1.104 107 F CA -1.246 56.712 58.000 -0.071 0.000 1.013 107 F CB 1.562 40.533 39.000 -0.047 0.000 1.136 107 F HN 0.177 nan 8.300 nan 0.000 0.470 108 N N 5.164 123.465 118.700 -0.665 0.000 2.469 108 N HA 0.052 4.791 4.740 -0.001 0.000 0.239 108 N C 0.704 175.747 175.510 -0.778 0.000 1.053 108 N CA 0.091 52.829 53.050 -0.521 0.000 0.937 108 N CB 0.528 38.803 38.487 -0.353 0.000 1.163 108 N HN 0.654 nan 8.380 nan 0.000 0.509 109 E N 2.375 122.332 120.200 -0.405 0.000 2.204 109 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 109 E C 0.855 177.362 176.600 -0.156 0.000 0.990 109 E CA 1.117 57.403 56.400 -0.189 0.000 0.821 109 E CB 0.362 30.063 29.700 0.001 0.000 0.750 109 E HN 0.736 nan 8.360 nan 0.000 0.477 110 Q N -0.435 119.267 119.800 -0.164 0.000 2.096 110 Q HA 0.058 4.397 4.340 -0.001 0.000 0.197 110 Q C 1.894 177.825 176.000 -0.116 0.000 0.964 110 Q CA 1.167 56.906 55.803 -0.107 0.000 0.838 110 Q CB 0.115 28.803 28.738 -0.083 0.000 0.906 110 Q HN 0.160 nan 8.270 nan 0.000 0.444 111 A N 0.027 122.746 122.820 -0.169 0.000 2.147 111 A HA 0.338 4.658 4.320 -0.001 0.000 0.211 111 A C 1.446 178.950 177.584 -0.133 0.000 1.160 111 A CA 0.707 52.666 52.037 -0.129 0.000 0.781 111 A CB 0.010 18.942 19.000 -0.113 0.000 0.842 111 A HN 0.419 nan 8.150 nan 0.000 0.475 112 G N -0.064 108.573 108.800 -0.271 0.000 2.176 112 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.252 112 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.252 112 G C 0.087 175.037 174.900 0.083 0.000 1.024 112 G CA 0.601 45.638 45.100 -0.105 0.000 0.755 112 G HN 1.436 nan 8.290 nan 0.000 0.507 113 I N -3.683 116.722 120.570 -0.276 0.000 2.969 113 I HA 0.893 5.063 4.170 -0.001 0.000 0.307 113 I C 0.293 176.350 176.117 -0.100 0.000 1.149 113 I CA -1.322 59.967 61.300 -0.017 0.000 1.008 113 I CB 1.908 39.909 38.000 0.002 0.000 1.232 113 I HN 0.449 nan 8.210 nan 0.000 0.435 114 A N 3.031 125.927 122.820 0.126 0.000 2.407 114 A HA 0.414 4.734 4.320 -0.001 0.000 0.248 114 A C -0.091 177.527 177.584 0.057 0.000 1.082 114 A CA -0.385 51.741 52.037 0.149 0.000 0.785 114 A CB -0.033 19.109 19.000 0.236 0.000 1.020 114 A HN 0.809 nan 8.150 nan 0.000 0.489 115 N N 0.206 118.922 118.700 0.025 0.000 2.379 115 N HA 0.192 4.931 4.740 -0.001 0.000 0.260 115 N C -0.198 175.366 175.510 0.091 0.000 1.254 115 N CA -0.161 52.904 53.050 0.026 0.000 0.958 115 N CB 0.445 38.924 38.487 -0.012 0.000 1.208 115 N HN 0.539 nan 8.380 nan 0.000 0.532 116 R N 0.320 120.879 120.500 0.099 0.000 3.268 116 R HA 0.260 4.599 4.340 -0.001 0.000 0.217 116 R C 0.402 176.765 176.300 0.106 0.000 1.568 116 R CA -0.309 55.880 56.100 0.149 0.000 1.322 116 R CB -0.385 30.006 30.300 0.152 0.000 1.280 116 R HN 0.421 nan 8.270 nan 0.000 0.667 117 G N 0.463 109.321 108.800 0.097 0.000 2.410 117 G HA2 0.459 4.418 3.960 -0.001 0.000 0.330 117 G HA3 0.459 4.418 3.960 -0.001 0.000 0.330 117 G C -0.593 174.284 174.900 -0.038 0.000 1.142 117 G CA -0.231 44.837 45.100 -0.053 0.000 0.902 117 G HN 0.207 nan 8.290 nan 0.000 0.491 118 T N 0.314 114.669 114.554 -0.331 0.000 2.912 118 T HA 0.638 4.988 4.350 -0.001 0.000 0.299 118 T C -1.321 173.073 174.700 -0.510 0.000 1.052 118 T CA -0.194 61.739 62.100 -0.279 0.000 0.996 118 T CB 1.359 70.125 68.868 -0.170 0.000 1.070 118 T HN 0.336 nan 8.240 nan 0.000 0.465 119 F N 0.395 120.421 119.950 0.127 0.000 2.599 119 F HA 0.703 5.229 4.527 -0.001 0.000 0.311 119 F C -0.601 175.290 175.800 0.152 0.000 1.076 119 F CA -1.126 57.008 58.000 0.223 0.000 0.937 119 F CB 1.878 41.031 39.000 0.255 0.000 1.282 119 F HN 0.228 nan 8.300 nan 0.000 0.460 120 V N 2.911 123.076 119.914 0.418 0.000 2.487 120 V HA 0.571 4.690 4.120 -0.001 0.000 0.298 120 V C -0.798 175.431 176.094 0.225 0.000 1.028 120 V CA -0.803 61.625 62.300 0.214 0.000 0.860 120 V CB 1.807 33.716 31.823 0.144 0.000 0.991 120 V HN 0.530 nan 8.190 nan 0.000 0.427 121 V N 4.604 124.606 119.914 0.148 0.000 2.435 121 V HA 0.419 4.539 4.120 -0.001 0.000 0.290 121 V C -0.080 176.061 176.094 0.079 0.000 1.030 121 V CA -0.730 61.646 62.300 0.126 0.000 0.881 121 V CB 1.853 33.746 31.823 0.118 0.000 0.983 121 V HN 1.051 nan 8.190 nan 0.000 0.445 122 D N 4.224 124.670 120.400 0.075 0.000 2.447 122 D HA 0.178 4.817 4.640 -0.001 0.000 0.265 122 D C 0.944 177.274 176.300 0.049 0.000 1.250 122 D CA -0.678 53.356 54.000 0.057 0.000 1.046 122 D CB 0.674 41.507 40.800 0.056 0.000 1.095 122 D HN 0.300 nan 8.370 nan 0.000 0.555 123 R N -0.905 119.622 120.500 0.044 0.000 2.293 123 R HA 0.018 4.358 4.340 -0.001 0.000 0.219 123 R C 1.209 177.531 176.300 0.038 0.000 1.091 123 R CA 0.732 56.859 56.100 0.046 0.000 1.004 123 R CB -0.138 30.186 30.300 0.040 0.000 0.865 123 R HN 0.303 nan 8.270 nan 0.000 0.469 124 S N -0.731 114.989 115.700 0.034 0.000 2.556 124 S HA 0.155 4.625 4.470 -0.001 0.000 0.216 124 S C 1.042 175.655 174.600 0.022 0.000 0.970 124 S CA 0.456 58.670 58.200 0.024 0.000 0.912 124 S CB 1.278 64.490 63.200 0.021 0.000 0.790 124 S HN 0.612 nan 8.310 nan 0.000 0.504 125 G N 1.793 110.612 108.800 0.031 0.000 2.143 125 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.248 125 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.248 125 G C -0.080 174.836 174.900 0.027 0.000 0.991 125 G CA -0.267 44.849 45.100 0.027 0.000 0.689 125 G HN 0.420 nan 8.290 nan 0.000 0.522 126 I N 0.952 121.545 120.570 0.038 0.000 2.392 126 I HA 0.416 4.585 4.170 -0.001 0.000 0.295 126 I C 1.161 177.322 176.117 0.073 0.000 0.985 126 I CA -1.577 59.747 61.300 0.039 0.000 1.221 126 I CB 1.341 39.363 38.000 0.037 0.000 1.366 126 I HN -0.002 nan 8.210 nan 0.000 0.467 127 I N 6.544 127.160 120.570 0.077 0.000 2.517 127 I HA 0.056 4.225 4.170 -0.001 0.000 0.285 127 I C 1.319 177.530 176.117 0.156 0.000 1.106 127 I CA 0.069 61.458 61.300 0.147 0.000 1.402 127 I CB 0.516 38.603 38.000 0.144 0.000 1.399 127 I HN 0.480 nan 8.210 nan 0.000 0.535 128 R N 5.323 125.943 120.500 0.200 0.000 2.344 128 R HA 0.263 4.602 4.340 -0.001 0.000 0.209 128 R C -0.420 176.040 176.300 0.266 0.000 0.886 128 R CA 0.202 56.415 56.100 0.188 0.000 1.040 128 R CB 0.531 30.926 30.300 0.158 0.000 1.114 128 R HN 0.526 nan 8.270 nan 0.000 0.547 129 F N 0.307 120.339 119.950 0.137 0.000 2.591 129 F HA 0.653 5.180 4.527 -0.001 0.000 0.309 129 F C -1.789 174.096 175.800 0.142 0.000 1.098 129 F CA -0.991 57.078 58.000 0.115 0.000 0.937 129 F CB 1.911 40.966 39.000 0.092 0.000 1.250 129 F HN -0.061 nan 8.300 nan 0.000 0.447 130 A N 4.718 127.151 122.820 -0.645 0.000 2.520 130 A HA 0.721 5.040 4.320 -0.001 0.000 0.298 130 A C -1.550 175.585 177.584 -0.748 0.000 1.051 130 A CA -0.354 51.377 52.037 -0.511 0.000 0.690 130 A CB 1.709 20.685 19.000 -0.041 0.000 1.281 130 A HN 0.951 nan 8.150 nan 0.000 0.402 131 E N 0.746 120.572 120.200 -0.623 0.000 2.407 131 E HA 0.678 5.027 4.350 -0.001 0.000 0.279 131 E C -1.407 175.043 176.600 -0.251 0.000 1.012 131 E CA -0.850 55.334 56.400 -0.360 0.000 0.800 131 E CB 1.684 31.254 29.700 -0.216 0.000 1.276 131 E HN 0.842 nan 8.360 nan 0.000 0.452 132 M N 2.677 122.206 119.600 -0.119 0.000 2.302 132 M HA 0.302 4.781 4.480 -0.001 0.000 0.207 132 M C -1.737 174.556 176.300 -0.013 0.000 1.016 132 M CA -0.426 54.837 55.300 -0.062 0.000 0.941 132 M CB 0.924 33.486 32.600 -0.064 0.000 2.701 132 M HN 0.483 nan 8.290 nan 0.000 0.377 133 K N 2.534 122.948 120.400 0.023 0.000 2.436 133 K HA 0.082 4.401 4.320 -0.001 0.000 0.275 133 K C 0.281 176.896 176.600 0.026 0.000 0.999 133 K CA -0.047 56.259 56.287 0.031 0.000 0.980 133 K CB 0.600 33.132 32.500 0.054 0.000 0.919 133 K HN 0.553 nan 8.250 nan 0.000 0.484 134 Q N 2.623 122.434 119.800 0.018 0.000 2.312 134 Q HA 0.256 4.595 4.340 -0.001 0.000 0.236 134 Q C -2.569 173.444 176.000 0.021 0.000 0.965 134 Q CA -2.209 53.602 55.803 0.014 0.000 0.894 134 Q CB -0.567 28.176 28.738 0.009 0.000 1.225 134 Q HN 0.226 nan 8.270 nan 0.000 0.478 135 P HA -0.037 nan 4.420 nan 0.000 0.263 135 P C 0.670 177.984 177.300 0.023 0.000 1.162 135 P CA 2.278 65.392 63.100 0.022 0.000 0.758 135 P CB -0.041 31.668 31.700 0.014 0.000 0.773 136 G N 1.579 110.396 108.800 0.029 0.000 2.417 136 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.233 136 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.233 136 G C 0.215 175.131 174.900 0.027 0.000 1.103 136 G CA -0.222 44.895 45.100 0.027 0.000 0.647 136 G HN 0.575 nan 8.290 nan 0.000 0.512 137 E N 1.296 121.512 120.200 0.026 0.000 2.194 137 E HA 0.531 4.880 4.350 -0.001 0.000 0.284 137 E C 0.544 177.163 176.600 0.032 0.000 1.035 137 E CA -0.256 56.158 56.400 0.023 0.000 0.836 137 E CB 1.405 31.116 29.700 0.020 0.000 1.070 137 E HN 0.316 nan 8.360 nan 0.000 0.401 138 V N 4.541 124.468 119.914 0.021 0.000 2.834 138 V HA 0.273 4.392 4.120 -0.001 0.000 0.301 138 V C 1.083 177.176 176.094 -0.000 0.000 1.066 138 V CA -0.438 61.874 62.300 0.019 0.000 1.052 138 V CB 0.957 32.780 31.823 0.001 0.000 1.021 138 V HN 0.545 nan 8.190 nan 0.000 0.480 139 R N 1.426 121.931 120.500 0.008 0.000 2.615 139 R HA 0.272 4.611 4.340 -0.001 0.000 0.270 139 R C -0.524 175.619 176.300 -0.262 0.000 1.081 139 R CA -0.525 55.563 56.100 -0.020 0.000 1.154 139 R CB 0.422 30.849 30.300 0.210 0.000 1.063 139 R HN 0.723 nan 8.270 nan 0.000 0.519 140 D N 1.333 121.515 120.400 -0.364 0.000 2.454 140 D HA -0.022 4.617 4.640 -0.001 0.000 0.225 140 D C 0.754 176.497 176.300 -0.927 0.000 1.081 140 D CA -0.170 53.548 54.000 -0.471 0.000 0.864 140 D CB 1.206 41.864 40.800 -0.236 0.000 1.040 140 D HN 0.398 nan 8.370 nan 0.000 0.517 141 Q N 4.423 123.609 119.800 -1.022 0.000 2.181 141 Q HA -0.198 4.142 4.340 -0.001 0.000 0.205 141 Q C 1.062 176.797 176.000 -0.441 0.000 0.980 141 Q CA 1.310 56.485 55.803 -1.047 0.000 0.862 141 Q CB 0.148 28.504 28.738 -0.636 0.000 0.905 141 Q HN 0.543 nan 8.270 nan 0.000 0.429 142 R N -0.143 120.138 120.500 -0.365 0.000 2.120 142 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 142 R C 2.405 178.611 176.300 -0.157 0.000 1.123 142 R CA 1.048 57.014 56.100 -0.223 0.000 0.975 142 R CB -0.267 29.920 30.300 -0.188 0.000 0.866 142 R HN 0.190 nan 8.270 nan 0.000 0.446 143 L N -0.029 121.079 121.223 -0.192 0.000 2.093 143 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 143 L C 1.576 178.393 176.870 -0.089 0.000 1.085 143 L CA 1.460 56.243 54.840 -0.096 0.000 0.755 143 L CB -0.299 41.752 42.059 -0.014 0.000 0.904 143 L HN 0.186 nan 8.230 nan 0.000 0.435 144 W N -0.715 120.459 121.300 -0.211 0.000 2.379 144 W HA -0.113 4.546 4.660 -0.001 0.000 0.307 144 W C 2.787 179.241 176.519 -0.108 0.000 1.200 144 W CA 1.367 58.567 57.345 -0.241 0.000 1.297 144 W CB -1.844 27.605 29.460 -0.019 0.000 1.140 144 W HN 0.186 nan 8.180 nan 0.000 0.507 145 T N -0.183 114.481 114.554 0.183 0.000 2.788 145 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 145 T C 1.447 176.076 174.700 -0.119 0.000 1.044 145 T CA 2.226 64.247 62.100 -0.133 0.000 1.139 145 T CB -0.297 68.387 68.868 -0.306 0.000 0.867 145 T HN -0.002 nan 8.240 nan 0.000 0.454 146 D N 0.054 120.401 120.400 -0.089 0.000 2.117 146 D HA 0.077 4.716 4.640 -0.001 0.000 0.198 146 D C 2.271 178.531 176.300 -0.067 0.000 0.982 146 D CA 1.197 55.153 54.000 -0.073 0.000 0.828 146 D CB -0.382 40.386 40.800 -0.053 0.000 0.967 146 D HN 0.474 nan 8.370 nan 0.000 0.464 147 A N -0.010 122.740 122.820 -0.115 0.000 1.902 147 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 147 A C 2.322 179.871 177.584 -0.059 0.000 1.181 147 A CA 0.965 52.937 52.037 -0.109 0.000 0.623 147 A CB -0.822 17.962 19.000 -0.360 0.000 0.818 147 A HN 0.338 nan 8.150 nan 0.000 0.443 148 L N -0.801 120.380 121.223 -0.070 0.000 2.046 148 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 148 L C 3.073 179.916 176.870 -0.046 0.000 1.077 148 L CA 1.027 55.840 54.840 -0.045 0.000 0.747 148 L CB -0.465 41.564 42.059 -0.051 0.000 0.896 148 L HN 0.435 nan 8.230 nan 0.000 0.432 149 A N -0.139 122.642 122.820 -0.064 0.000 2.024 149 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 149 A C 2.462 180.030 177.584 -0.027 0.000 1.164 149 A CA 1.638 53.643 52.037 -0.054 0.000 0.643 149 A CB -0.605 18.357 19.000 -0.064 0.000 0.806 149 A HN 0.425 nan 8.150 nan 0.000 0.451 150 A N -0.459 122.352 122.820 -0.015 0.000 2.015 150 A HA 0.118 4.438 4.320 -0.001 0.000 0.219 150 A C 1.718 179.309 177.584 0.012 0.000 1.163 150 A CA 1.068 53.108 52.037 0.005 0.000 0.646 150 A CB -0.406 18.607 19.000 0.022 0.000 0.806 150 A HN 0.463 nan 8.150 nan 0.000 0.448 151 L N -0.648 120.581 121.223 0.010 0.000 2.653 151 L HA 0.113 4.452 4.340 -0.001 0.000 0.232 151 L C 1.478 178.354 176.870 0.009 0.000 1.169 151 L CA 0.517 55.367 54.840 0.017 0.000 0.951 151 L CB -0.299 41.775 42.059 0.026 0.000 1.181 151 L HN 0.509 nan 8.230 nan 0.000 0.460 152 T N -1.390 113.165 114.554 0.001 0.000 2.639 152 T HA 0.696 5.046 4.350 -0.001 0.000 0.156 152 T C -0.432 174.266 174.700 -0.002 0.000 0.817 152 T CA 0.575 62.673 62.100 -0.002 0.000 0.914 152 T CB 0.650 69.511 68.868 -0.012 0.000 2.461 152 T HN 0.145 nan 8.240 nan 0.000 0.367 153 A N 0.000 122.815 122.820 -0.008 0.000 2.254 153 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 153 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 153 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486