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 3gyk_1_D DATA FIRST_RESID 0 DATA SEQUENCE ANRDSLFNDP NAPVLGNPEG DVTVVEFFDY NCPYCRRAXA EVQGLVDADP DATA SEQUENCE NVRLVYREWP ILGEGSDFAA RAALAARQQG KYEAFHWALX GXSGKANETG DATA SEQUENCE VLRIAREVGL DTEQLQRDXE APEVTAHIAQ SXALAQKLGF NGTPSFVVED DATA SEQUENCE ALVPGFVEQS QLQDAVDRAR KAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.499 177.584 -0.142 0.000 1.274 0 A CA 0.000 51.956 52.037 -0.136 0.000 0.836 0 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 1 N N 1.255 119.885 118.700 -0.116 0.000 2.265 1 N HA -0.016 4.724 4.740 0.000 0.000 0.231 1 N C 0.576 175.994 175.510 -0.152 0.000 1.266 1 N CA 0.704 53.694 53.050 -0.101 0.000 0.862 1 N CB 0.418 38.863 38.487 -0.071 0.000 1.100 1 N HN 0.694 nan 8.380 nan 0.000 0.439 2 R N 0.169 120.616 120.500 -0.089 0.000 2.081 2 R HA -0.126 4.214 4.340 0.000 0.000 0.235 2 R C 1.008 177.253 176.300 -0.092 0.000 1.131 2 R CA 1.677 57.735 56.100 -0.069 0.000 0.960 2 R CB -0.255 30.127 30.300 0.136 0.000 0.856 2 R HN 0.622 nan 8.270 nan 0.000 0.436 3 D N 0.297 120.671 120.400 -0.042 0.000 2.144 3 D HA -0.133 4.508 4.640 0.000 0.000 0.199 3 D C 2.073 178.323 176.300 -0.084 0.000 0.984 3 D CA 1.848 55.831 54.000 -0.029 0.000 0.834 3 D CB -0.226 40.563 40.800 -0.019 0.000 0.955 3 D HN 0.228 nan 8.370 nan 0.000 0.465 4 S N -0.209 115.411 115.700 -0.133 0.000 2.383 4 S HA -0.069 4.401 4.470 0.000 0.000 0.227 4 S C 2.166 176.634 174.600 -0.220 0.000 1.026 4 S CA 0.560 58.667 58.200 -0.155 0.000 0.981 4 S CB -0.454 62.656 63.200 -0.150 0.000 0.818 4 S HN 0.228 nan 8.310 nan 0.000 0.472 5 L N -1.234 119.763 121.223 -0.377 0.000 2.168 5 L HA 0.283 4.623 4.340 0.000 0.000 0.203 5 L C 1.911 178.546 176.870 -0.393 0.000 1.078 5 L CA 1.108 55.614 54.840 -0.557 0.000 0.780 5 L CB -0.156 41.239 42.059 -1.106 0.000 0.939 5 L HN 0.335 nan 8.230 nan 0.000 0.451 6 F N -1.910 118.036 119.950 -0.006 0.000 2.727 6 F HA 0.173 4.700 4.527 0.000 0.000 0.302 6 F C 1.064 176.857 175.800 -0.012 0.000 1.107 6 F CA -0.318 57.682 58.000 -0.001 0.000 1.277 6 F CB 0.420 39.427 39.000 0.010 0.000 1.079 6 F HN -0.006 nan 8.300 nan 0.000 0.594 7 N N 0.171 118.934 118.700 0.106 0.000 2.351 7 N HA 0.018 4.758 4.740 0.000 0.000 0.254 7 N C -0.947 174.569 175.510 0.009 0.000 1.241 7 N CA 0.133 53.219 53.050 0.059 0.000 0.883 7 N CB 0.175 38.697 38.487 0.058 0.000 1.202 7 N HN 0.027 nan 8.380 nan 0.000 0.512 8 D N 1.849 122.242 120.400 -0.011 0.000 2.325 8 D HA 0.152 4.792 4.640 0.000 0.000 0.251 8 D C -1.272 175.016 176.300 -0.020 0.000 1.196 8 D CA -1.752 52.228 54.000 -0.033 0.000 0.866 8 D CB 1.691 42.450 40.800 -0.069 0.000 1.101 8 D HN 0.062 nan 8.370 nan 0.000 0.476 9 P HA -0.085 nan 4.420 nan 0.000 0.226 9 P C 0.679 177.970 177.300 -0.016 0.000 1.153 9 P CA 0.494 63.584 63.100 -0.016 0.000 0.777 9 P CB 0.376 32.068 31.700 -0.014 0.000 0.794 10 N N -0.096 118.602 118.700 -0.003 0.000 2.314 10 N HA 0.159 4.900 4.740 0.000 0.000 0.200 10 N C -0.428 175.150 175.510 0.114 0.000 1.135 10 N CA -0.199 52.871 53.050 0.033 0.000 0.835 10 N CB -0.185 38.327 38.487 0.042 0.000 0.989 10 N HN -0.031 nan 8.380 nan 0.000 0.478 11 A N 0.589 123.439 122.820 0.049 0.000 2.318 11 A HA 0.631 4.951 4.320 0.000 0.000 0.317 11 A C -2.551 175.002 177.584 -0.052 0.000 1.159 11 A CA -1.468 50.618 52.037 0.082 0.000 0.799 11 A CB 0.838 19.864 19.000 0.042 0.000 1.194 11 A HN 0.094 nan 8.150 nan 0.000 0.479 12 P HA 0.212 nan 4.420 nan 0.000 0.266 12 P C -0.702 176.479 177.300 -0.200 0.000 1.195 12 P CA 0.181 63.099 63.100 -0.302 0.000 0.768 12 P CB 0.677 32.003 31.700 -0.623 0.000 0.838 13 V N 4.716 124.523 119.914 -0.179 0.000 2.448 13 V HA 0.372 4.492 4.120 0.000 0.000 0.295 13 V C 0.265 176.258 176.094 -0.169 0.000 1.025 13 V CA -0.258 61.958 62.300 -0.140 0.000 0.859 13 V CB 1.225 33.007 31.823 -0.069 0.000 0.988 13 V HN 0.362 nan 8.190 nan 0.000 0.431 14 L N 2.965 124.059 121.223 -0.215 0.000 2.171 14 L HA 1.012 5.352 4.340 0.000 0.000 0.253 14 L C 1.127 177.958 176.870 -0.066 0.000 1.054 14 L CA 0.576 55.314 54.840 -0.170 0.000 0.927 14 L CB 0.965 42.823 42.059 -0.335 0.000 1.513 14 L HN 0.835 nan 8.230 nan 0.000 0.471 15 G N 0.519 109.322 108.800 0.006 0.000 2.596 15 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 15 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 15 G C -0.091 174.822 174.900 0.021 0.000 1.240 15 G CA 0.358 45.481 45.100 0.038 0.000 0.985 15 G HN 0.784 nan 8.290 nan 0.000 0.555 16 N N 2.560 121.269 118.700 0.015 0.000 2.420 16 N HA 0.403 5.143 4.740 0.000 0.000 0.249 16 N C -0.589 174.919 175.510 -0.003 0.000 1.033 16 N CA -1.786 51.268 53.050 0.007 0.000 0.944 16 N CB 1.604 40.094 38.487 0.006 0.000 1.113 16 N HN 0.201 nan 8.380 nan 0.000 0.502 17 P HA -0.054 nan 4.420 nan 0.000 0.225 17 P C 0.176 177.471 177.300 -0.008 0.000 1.148 17 P CA 0.924 64.018 63.100 -0.010 0.000 0.779 17 P CB 0.607 32.301 31.700 -0.010 0.000 0.780 18 E N -0.150 120.046 120.200 -0.007 0.000 2.451 18 E HA 0.262 4.612 4.350 0.000 0.000 0.194 18 E C 0.947 177.538 176.600 -0.014 0.000 1.027 18 E CA -0.329 56.065 56.400 -0.009 0.000 0.914 18 E CB -0.482 29.215 29.700 -0.005 0.000 1.054 18 E HN 0.113 nan 8.360 nan 0.000 0.461 19 G N 0.819 109.609 108.800 -0.017 0.000 2.594 19 G HA2 0.012 3.972 3.960 0.000 0.000 0.243 19 G HA3 0.012 3.972 3.960 0.000 0.000 0.243 19 G C 0.544 175.421 174.900 -0.039 0.000 1.229 19 G CA -0.032 45.055 45.100 -0.022 0.000 0.843 19 G HN 0.239 nan 8.290 nan 0.000 0.578 20 D N -1.001 119.375 120.400 -0.041 0.000 2.349 20 D HA -0.040 4.600 4.640 0.000 0.000 0.215 20 D C 0.524 176.773 176.300 -0.085 0.000 1.016 20 D CA 0.127 54.094 54.000 -0.054 0.000 0.870 20 D CB 0.271 41.047 40.800 -0.039 0.000 0.917 20 D HN 0.098 nan 8.370 nan 0.000 0.524 21 V N 0.711 120.574 119.914 -0.086 0.000 2.531 21 V HA 0.311 4.431 4.120 0.000 0.000 0.301 21 V C -0.244 175.775 176.094 -0.126 0.000 1.034 21 V CA -0.725 61.504 62.300 -0.118 0.000 0.865 21 V CB 1.985 33.765 31.823 -0.072 0.000 0.995 21 V HN -0.043 nan 8.190 nan 0.000 0.424 22 T N 4.416 118.828 114.554 -0.238 0.000 2.799 22 T HA 0.532 4.882 4.350 0.000 0.000 0.286 22 T C -0.260 174.425 174.700 -0.025 0.000 0.973 22 T CA -0.276 61.722 62.100 -0.169 0.000 1.035 22 T CB 1.443 70.123 68.868 -0.313 0.000 0.932 22 T HN 0.351 nan 8.240 nan 0.000 0.469 23 V N 4.593 124.570 119.914 0.106 0.000 2.370 23 V HA 0.367 4.487 4.120 0.000 0.000 0.283 23 V C 0.008 176.293 176.094 0.318 0.000 1.023 23 V CA -0.731 61.706 62.300 0.229 0.000 0.857 23 V CB 1.576 33.532 31.823 0.222 0.000 0.985 23 V HN 0.683 nan 8.190 nan 0.000 0.443 24 V N 4.692 124.841 119.914 0.392 0.000 2.427 24 V HA 0.448 4.568 4.120 0.000 0.000 0.286 24 V C 0.058 176.356 176.094 0.341 0.000 1.034 24 V CA -0.477 62.029 62.300 0.342 0.000 0.893 24 V CB 1.612 33.630 31.823 0.326 0.000 0.982 24 V HN 0.940 nan 8.190 nan 0.000 0.452 25 E N 3.612 123.961 120.200 0.248 0.000 2.187 25 E HA 0.512 4.862 4.350 0.000 0.000 0.268 25 E C -1.690 174.889 176.600 -0.035 0.000 0.896 25 E CA -0.618 55.807 56.400 0.042 0.000 0.766 25 E CB 1.414 31.164 29.700 0.083 0.000 1.142 25 E HN 0.543 nan 8.360 nan 0.000 0.408 26 F N 5.200 125.031 119.950 -0.198 0.000 2.415 26 F HA 0.451 4.978 4.527 0.000 0.000 0.348 26 F C -0.176 175.548 175.800 -0.126 0.000 1.119 26 F CA -0.647 57.250 58.000 -0.172 0.000 1.069 26 F CB 0.709 39.689 39.000 -0.033 0.000 1.124 26 F HN 0.358 nan 8.300 nan 0.000 0.472 27 F N 0.152 120.127 119.950 0.043 0.000 2.685 27 F HA 0.630 5.157 4.527 0.000 0.000 0.315 27 F C -1.781 173.929 175.800 -0.150 0.000 1.126 27 F CA -1.310 56.630 58.000 -0.099 0.000 0.950 27 F CB 1.389 40.237 39.000 -0.252 0.000 1.360 27 F HN 0.257 nan 8.300 nan 0.000 0.469 28 D N 0.040 120.468 120.400 0.048 0.000 2.879 28 D HA 0.240 4.880 4.640 0.000 0.000 0.236 28 D C -0.607 175.660 176.300 -0.054 0.000 1.171 28 D CA -0.411 53.556 54.000 -0.054 0.000 0.868 28 D CB 1.696 42.446 40.800 -0.084 0.000 1.598 28 D HN 0.681 nan 8.370 nan 0.000 0.497 29 Y N 1.623 121.982 120.300 0.100 0.000 2.616 29 Y HA 0.033 4.583 4.550 0.000 0.000 0.296 29 Y C 1.744 177.635 175.900 -0.016 0.000 1.154 29 Y CA 0.348 58.454 58.100 0.010 0.000 1.325 29 Y CB 0.226 38.660 38.460 -0.043 0.000 1.007 29 Y HN 0.284 nan 8.280 nan 0.000 0.542 30 N N -1.007 117.757 118.700 0.107 0.000 2.230 30 N HA 0.032 4.772 4.740 0.000 0.000 0.202 30 N C -0.433 175.085 175.510 0.013 0.000 1.119 30 N CA 0.110 53.189 53.050 0.047 0.000 0.851 30 N CB 0.225 38.732 38.487 0.033 0.000 0.990 30 N HN 0.111 nan 8.380 nan 0.000 0.497 31 C N 3.665 122.974 119.300 0.016 0.000 2.373 31 C HA 0.301 4.761 4.460 0.000 0.000 0.354 31 C C -0.740 174.252 174.990 0.004 0.000 1.249 31 C CA -1.733 57.295 59.018 0.017 0.000 1.784 31 C CB 0.598 28.360 27.740 0.038 0.000 2.408 31 C HN 0.248 nan 8.230 nan 0.000 0.542 32 P HA -0.120 nan 4.420 nan 0.000 0.217 32 P C 0.903 178.067 177.300 -0.227 0.000 1.150 32 P CA 1.698 64.694 63.100 -0.174 0.000 0.832 32 P CB -0.041 31.489 31.700 -0.283 0.000 0.787 33 Y N -0.504 119.801 120.300 0.007 0.000 2.352 33 Y HA -0.140 4.411 4.550 0.000 0.000 0.292 33 Y C 2.814 178.832 175.900 0.197 0.000 1.136 33 Y CA 0.598 58.732 58.100 0.057 0.000 1.227 33 Y CB -1.089 37.424 38.460 0.088 0.000 0.991 33 Y HN 0.021 nan 8.280 nan 0.000 0.545 34 C N -0.290 119.158 119.300 0.246 0.000 2.446 34 C HA -0.148 4.312 4.460 0.000 0.000 0.277 34 C C 2.654 177.725 174.990 0.135 0.000 1.275 34 C CA 0.840 59.971 59.018 0.188 0.000 1.727 34 C CB -0.943 26.854 27.740 0.095 0.000 2.010 34 C HN 0.494 nan 8.230 nan 0.000 0.486 35 R N 0.415 120.959 120.500 0.072 0.000 2.081 35 R HA -0.104 4.236 4.340 0.000 0.000 0.235 35 R C 2.459 178.812 176.300 0.088 0.000 1.131 35 R CA 1.228 57.356 56.100 0.047 0.000 0.960 35 R CB -0.315 29.985 30.300 -0.001 0.000 0.856 35 R HN 0.564 nan 8.270 nan 0.000 0.436 36 R N 0.536 121.095 120.500 0.099 0.000 2.081 36 R HA -0.004 4.336 4.340 0.000 0.000 0.235 36 R C 1.167 177.715 176.300 0.415 0.000 1.131 36 R CA 0.882 57.081 56.100 0.165 0.000 0.960 36 R CB -0.230 30.063 30.300 -0.012 0.000 0.856 36 R HN 0.147 nan 8.270 nan 0.000 0.436 40 E N 0.642 120.893 120.200 0.085 0.000 2.072 40 E HA -0.059 4.291 4.350 0.000 0.000 0.191 40 E C 2.073 178.685 176.600 0.020 0.000 0.985 40 E CA 1.655 58.068 56.400 0.021 0.000 0.801 40 E CB -0.372 29.286 29.700 -0.071 0.000 0.750 40 E HN 0.401 nan 8.360 nan 0.000 0.452 41 V N 1.815 121.791 119.914 0.103 0.000 2.307 41 V HA -0.252 3.868 4.120 0.000 0.000 0.245 41 V C 2.460 178.647 176.094 0.155 0.000 1.045 41 V CA 1.665 64.074 62.300 0.182 0.000 1.024 41 V CB -0.542 31.503 31.823 0.371 0.000 0.651 41 V HN 0.251 nan 8.190 nan 0.000 0.449 42 Q N 0.109 119.958 119.800 0.082 0.000 2.112 42 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 42 Q C 2.371 178.358 176.000 -0.021 0.000 0.987 42 Q CA 1.848 57.624 55.803 -0.046 0.000 0.858 42 Q CB -0.586 27.988 28.738 -0.273 0.000 0.905 42 Q HN 0.724 nan 8.270 nan 0.000 0.420 43 G N 1.009 109.800 108.800 -0.015 0.000 2.402 43 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 43 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 43 G C 1.400 176.298 174.900 -0.003 0.000 1.162 43 G CA 0.575 45.666 45.100 -0.015 0.000 0.777 43 G HN 0.239 nan 8.290 nan 0.000 0.539 44 L N 1.480 122.706 121.223 0.006 0.000 2.012 44 L HA -0.095 4.245 4.340 0.000 0.000 0.210 44 L C 3.031 179.915 176.870 0.023 0.000 1.073 44 L CA 2.328 57.173 54.840 0.007 0.000 0.748 44 L CB -0.474 41.589 42.059 0.007 0.000 0.891 44 L HN 0.202 nan 8.230 nan 0.000 0.431 45 V N -3.742 116.200 119.914 0.047 0.000 2.453 45 V HA -0.156 3.964 4.120 0.000 0.000 0.247 45 V C 2.068 178.180 176.094 0.030 0.000 1.048 45 V CA 1.771 64.102 62.300 0.052 0.000 1.049 45 V CB -1.144 30.733 31.823 0.090 0.000 0.672 45 V HN 0.338 nan 8.190 nan 0.000 0.457 46 D N 1.367 121.777 120.400 0.016 0.000 2.218 46 D HA -0.004 4.636 4.640 0.000 0.000 0.204 46 D C 2.128 178.429 176.300 0.002 0.000 0.976 46 D CA 1.822 55.824 54.000 0.003 0.000 0.853 46 D CB -0.113 40.680 40.800 -0.013 0.000 0.939 46 D HN 0.618 nan 8.370 nan 0.000 0.481 47 A N -0.380 122.441 122.820 0.001 0.000 1.943 47 A HA -0.020 4.300 4.320 0.000 0.000 0.213 47 A C 0.941 178.524 177.584 -0.000 0.000 1.181 47 A CA 0.427 52.463 52.037 -0.002 0.000 0.653 47 A CB 0.403 19.399 19.000 -0.006 0.000 0.833 47 A HN -0.019 nan 8.150 nan 0.000 0.451 48 D N -0.603 119.799 120.400 0.003 0.000 2.464 48 D HA 0.361 5.002 4.640 0.000 0.000 0.243 48 D C -2.417 173.888 176.300 0.007 0.000 1.104 48 D CA -1.752 52.250 54.000 0.003 0.000 0.883 48 D CB 1.516 42.316 40.800 -0.000 0.000 1.050 48 D HN 0.001 nan 8.370 nan 0.000 0.524 49 P HA 0.093 nan 4.420 nan 0.000 0.242 49 P C 0.534 177.837 177.300 0.006 0.000 1.197 49 P CA 0.312 63.417 63.100 0.009 0.000 0.765 49 P CB 0.398 32.101 31.700 0.006 0.000 0.936 50 N N -0.928 117.773 118.700 0.001 0.000 2.203 50 N HA 0.075 4.815 4.740 0.000 0.000 0.207 50 N C -0.224 175.281 175.510 -0.007 0.000 1.130 50 N CA 0.058 53.105 53.050 -0.005 0.000 0.861 50 N CB 0.744 39.225 38.487 -0.009 0.000 1.005 50 N HN 0.013 nan 8.380 nan 0.000 0.507 51 V N 1.607 121.523 119.914 0.002 0.000 2.530 51 V HA 0.194 4.314 4.120 0.000 0.000 0.282 51 V C 0.658 176.759 176.094 0.012 0.000 1.048 51 V CA -0.463 61.840 62.300 0.007 0.000 0.997 51 V CB 1.426 33.263 31.823 0.022 0.000 0.987 51 V HN 0.079 nan 8.190 nan 0.000 0.477 52 R N 4.958 125.459 120.500 0.002 0.000 2.393 52 R HA 0.652 4.992 4.340 0.000 0.000 0.310 52 R C -1.342 174.976 176.300 0.030 0.000 0.968 52 R CA -0.643 55.459 56.100 0.003 0.000 0.867 52 R CB 0.994 31.283 30.300 -0.018 0.000 1.124 52 R HN 0.686 nan 8.270 nan 0.000 0.450 53 L N 4.408 125.643 121.223 0.020 0.000 2.317 53 L HA 0.552 4.892 4.340 0.000 0.000 0.281 53 L C -0.768 176.102 176.870 0.000 0.000 1.024 53 L CA -1.167 53.700 54.840 0.045 0.000 0.810 53 L CB 2.031 44.084 42.059 -0.012 0.000 1.240 53 L HN 0.376 nan 8.230 nan 0.000 0.427 54 V N 2.606 122.591 119.914 0.118 0.000 2.540 54 V HA 0.417 4.537 4.120 0.000 0.000 0.302 54 V C -0.949 175.316 176.094 0.285 0.000 1.035 54 V CA -0.626 61.739 62.300 0.109 0.000 0.873 54 V CB 2.005 33.911 31.823 0.139 0.000 0.992 54 V HN 0.353 nan 8.190 nan 0.000 0.428 55 Y N 4.319 124.641 120.300 0.037 0.000 2.330 55 Y HA 0.620 5.170 4.550 0.000 0.000 0.336 55 Y C 0.469 176.338 175.900 -0.052 0.000 1.036 55 Y CA -1.454 56.711 58.100 0.108 0.000 1.125 55 Y CB 1.580 40.201 38.460 0.268 0.000 1.194 55 Y HN 0.418 nan 8.280 nan 0.000 0.469 56 R N 2.582 122.958 120.500 -0.206 0.000 2.275 56 R HA 0.219 4.559 4.340 0.000 0.000 0.326 56 R C -0.332 175.623 176.300 -0.575 0.000 0.973 56 R CA -0.718 55.126 56.100 -0.428 0.000 0.854 56 R CB 0.754 30.340 30.300 -1.189 0.000 1.156 56 R HN 0.625 nan 8.270 nan 0.000 0.487 57 E N 2.102 122.209 120.200 -0.156 0.000 2.328 57 E HA -0.058 4.292 4.350 0.000 0.000 0.265 57 E C -0.388 176.202 176.600 -0.016 0.000 1.057 57 E CA 0.309 56.505 56.400 -0.339 0.000 0.916 57 E CB 0.791 30.466 29.700 -0.041 0.000 0.993 57 E HN 0.392 nan 8.360 nan 0.000 0.446 58 W N 7.604 128.716 121.300 -0.313 0.000 2.291 58 W HA 0.268 4.928 4.660 0.000 0.000 0.288 58 W C -2.577 173.911 176.519 -0.052 0.000 0.976 58 W CA -2.914 54.379 57.345 -0.087 0.000 1.744 58 W CB 0.851 30.334 29.460 0.039 0.000 1.815 58 W HN 0.229 nan 8.180 nan 0.000 0.396 59 P HA 0.123 nan 4.420 nan 0.000 0.276 59 P C 0.581 177.743 177.300 -0.230 0.000 1.264 59 P CA 0.400 63.450 63.100 -0.084 0.000 0.769 59 P CB 0.814 32.537 31.700 0.038 0.000 0.840 60 I N 0.032 120.396 120.570 -0.344 0.000 4.526 60 I HA 0.181 4.351 4.170 0.000 0.000 0.330 60 I C 0.995 176.986 176.117 -0.210 0.000 1.323 60 I CA -0.005 61.064 61.300 -0.384 0.000 1.218 60 I CB 0.042 37.610 38.000 -0.720 0.000 1.233 60 I HN 0.034 nan 8.210 nan 0.000 0.430 61 L N 2.141 123.278 121.223 -0.143 0.000 2.607 61 L HA 0.603 4.943 4.340 0.000 0.000 0.228 61 L C 0.916 177.762 176.870 -0.041 0.000 1.123 61 L CA 0.449 55.239 54.840 -0.084 0.000 0.890 61 L CB -0.133 41.887 42.059 -0.064 0.000 1.103 61 L HN 0.574 nan 8.230 nan 0.000 0.468 62 G N -0.292 108.492 108.800 -0.028 0.000 2.325 62 G HA2 -0.100 3.860 3.960 0.000 0.000 0.285 62 G HA3 -0.100 3.860 3.960 0.000 0.000 0.285 62 G C -0.071 174.845 174.900 0.028 0.000 1.303 62 G CA -0.542 44.557 45.100 -0.002 0.000 0.970 62 G HN 0.008 nan 8.290 nan 0.000 0.490 63 E N -0.161 120.061 120.200 0.036 0.000 2.106 63 E HA -0.046 4.305 4.350 0.000 0.000 0.192 63 E C 2.519 179.180 176.600 0.101 0.000 0.984 63 E CA 1.148 57.588 56.400 0.067 0.000 0.806 63 E CB -0.183 29.549 29.700 0.053 0.000 0.750 63 E HN 0.630 nan 8.360 nan 0.000 0.458 64 G N 1.020 109.859 108.800 0.066 0.000 2.421 64 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 64 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 64 G C 1.735 176.718 174.900 0.138 0.000 1.171 64 G CA 0.852 45.996 45.100 0.075 0.000 0.775 64 G HN 0.155 nan 8.290 nan 0.000 0.543 65 S N 0.832 116.596 115.700 0.106 0.000 2.368 65 S HA -0.107 4.363 4.470 0.000 0.000 0.225 65 S C 2.028 176.722 174.600 0.156 0.000 1.030 65 S CA 1.361 59.639 58.200 0.129 0.000 0.999 65 S CB -0.290 62.945 63.200 0.059 0.000 0.844 65 S HN 0.349 nan 8.310 nan 0.000 0.459 66 D N 0.748 121.226 120.400 0.130 0.000 2.092 66 D HA -0.109 4.532 4.640 0.000 0.000 0.193 66 D C 1.580 177.978 176.300 0.163 0.000 0.994 66 D CA 0.974 55.052 54.000 0.130 0.000 0.828 66 D CB -0.445 40.421 40.800 0.110 0.000 0.963 66 D HN 0.388 nan 8.370 nan 0.000 0.450 67 F N 1.375 121.360 119.950 0.059 0.000 2.102 67 F HA -0.194 4.333 4.527 0.000 0.000 0.298 67 F C 2.272 178.110 175.800 0.063 0.000 1.105 67 F CA 1.707 59.742 58.000 0.057 0.000 1.239 67 F CB -0.100 38.925 39.000 0.042 0.000 0.991 67 F HN -0.060 nan 8.300 nan 0.000 0.474 68 A N 0.280 123.290 122.820 0.317 0.000 1.908 68 A HA -0.135 4.185 4.320 0.000 0.000 0.218 68 A C 2.364 180.016 177.584 0.113 0.000 1.181 68 A CA 1.885 54.008 52.037 0.144 0.000 0.627 68 A CB -1.559 17.509 19.000 0.113 0.000 0.818 68 A HN 0.501 nan 8.150 nan 0.000 0.445 69 A N -0.230 122.737 122.820 0.244 0.000 1.877 69 A HA -0.153 4.167 4.320 0.000 0.000 0.216 69 A C 2.249 179.917 177.584 0.141 0.000 1.186 69 A CA 1.489 53.687 52.037 0.268 0.000 0.620 69 A CB -0.477 18.642 19.000 0.198 0.000 0.822 69 A HN 0.559 nan 8.150 nan 0.000 0.443 70 R N -0.440 120.088 120.500 0.048 0.000 2.073 70 R HA -0.102 4.238 4.340 0.000 0.000 0.234 70 R C 2.511 178.794 176.300 -0.028 0.000 1.134 70 R CA 1.263 57.348 56.100 -0.026 0.000 0.952 70 R CB -0.547 29.683 30.300 -0.118 0.000 0.850 70 R HN 0.509 nan 8.270 nan 0.000 0.433 71 A N 1.513 124.294 122.820 -0.065 0.000 1.883 71 A HA -0.153 4.168 4.320 0.000 0.000 0.217 71 A C 2.437 180.215 177.584 0.324 0.000 1.186 71 A CA 1.810 53.899 52.037 0.086 0.000 0.624 71 A CB -0.773 18.333 19.000 0.176 0.000 0.822 71 A HN 0.410 nan 8.150 nan 0.000 0.444 72 A N -0.337 122.605 122.820 0.203 0.000 1.883 72 A HA -0.095 4.226 4.320 0.000 0.000 0.217 72 A C 2.190 180.044 177.584 0.450 0.000 1.186 72 A CA 1.643 53.828 52.037 0.247 0.000 0.624 72 A CB -0.687 18.377 19.000 0.106 0.000 0.822 72 A HN 0.482 nan 8.150 nan 0.000 0.444 73 L N -0.858 120.536 121.223 0.285 0.000 2.083 73 L HA -0.181 4.159 4.340 0.000 0.000 0.209 73 L C 3.030 179.970 176.870 0.117 0.000 1.083 73 L CA 0.991 55.914 54.840 0.139 0.000 0.752 73 L CB -0.453 41.595 42.059 -0.019 0.000 0.899 73 L HN 0.439 nan 8.230 nan 0.000 0.433 74 A N -0.103 122.784 122.820 0.112 0.000 1.969 74 A HA -0.094 4.226 4.320 0.000 0.000 0.218 74 A C 2.484 180.124 177.584 0.092 0.000 1.169 74 A CA 1.412 53.490 52.037 0.068 0.000 0.635 74 A CB -0.573 18.444 19.000 0.027 0.000 0.810 74 A HN 0.384 nan 8.150 nan 0.000 0.445 75 A N 0.010 122.938 122.820 0.181 0.000 2.067 75 A HA -0.124 4.196 4.320 0.000 0.000 0.219 75 A C 2.089 179.770 177.584 0.163 0.000 1.158 75 A CA 1.200 53.328 52.037 0.152 0.000 0.661 75 A CB -0.465 18.690 19.000 0.259 0.000 0.801 75 A HN 0.581 nan 8.150 nan 0.000 0.452 76 R N -0.492 120.123 120.500 0.192 0.000 2.117 76 R HA -0.171 4.169 4.340 0.000 0.000 0.243 76 R C 1.881 178.212 176.300 0.052 0.000 1.143 76 R CA 1.466 57.630 56.100 0.105 0.000 0.968 76 R CB -0.267 30.038 30.300 0.008 0.000 0.863 76 R HN 0.505 nan 8.270 nan 0.000 0.444 77 Q N 0.419 120.242 119.800 0.038 0.000 2.364 77 Q HA -0.122 4.218 4.340 0.000 0.000 0.207 77 Q C 1.106 177.114 176.000 0.013 0.000 0.970 77 Q CA 1.278 57.091 55.803 0.017 0.000 0.888 77 Q CB 0.167 28.910 28.738 0.009 0.000 0.951 77 Q HN 0.552 nan 8.270 nan 0.000 0.469 78 Q N -1.167 118.644 119.800 0.018 0.000 2.194 78 Q HA 0.271 4.611 4.340 0.000 0.000 0.214 78 Q C 0.336 176.346 176.000 0.017 0.000 0.838 78 Q CA 0.229 56.034 55.803 0.004 0.000 0.972 78 Q CB 1.020 29.744 28.738 -0.023 0.000 1.131 78 Q HN 0.429 nan 8.270 nan 0.000 0.498 79 G N 2.056 110.880 108.800 0.039 0.000 2.160 79 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 79 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 79 G C 0.441 175.383 174.900 0.069 0.000 1.008 79 G CA 0.474 45.604 45.100 0.050 0.000 0.724 79 G HN 0.290 nan 8.290 nan 0.000 0.514 80 K N -1.068 119.384 120.400 0.087 0.000 2.592 80 K HA 0.272 4.592 4.320 0.000 0.000 0.203 80 K C 1.275 177.970 176.600 0.158 0.000 1.070 80 K CA -0.457 55.884 56.287 0.089 0.000 1.062 80 K CB 0.374 32.884 32.500 0.016 0.000 0.814 80 K HN 0.296 nan 8.250 nan 0.000 0.502 81 Y N 2.416 122.767 120.300 0.085 0.000 2.081 81 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 81 Y C 2.242 178.193 175.900 0.086 0.000 1.163 81 Y CA 2.077 60.248 58.100 0.118 0.000 1.135 81 Y CB 0.172 38.662 38.460 0.050 0.000 0.970 81 Y HN 0.188 nan 8.280 nan 0.000 0.498 82 E N -0.236 119.990 120.200 0.044 0.000 2.051 82 E HA -0.220 4.130 4.350 0.000 0.000 0.192 82 E C 2.313 178.810 176.600 -0.172 0.000 0.991 82 E CA 1.123 57.413 56.400 -0.183 0.000 0.799 82 E CB -0.387 29.294 29.700 -0.031 0.000 0.748 82 E HN 0.559 nan 8.360 nan 0.000 0.449 83 A N 0.656 123.523 122.820 0.079 0.000 1.908 83 A HA -0.202 4.118 4.320 0.000 0.000 0.218 83 A C 2.019 179.723 177.584 0.200 0.000 1.181 83 A CA 1.400 53.556 52.037 0.198 0.000 0.627 83 A CB -0.832 18.266 19.000 0.162 0.000 0.818 83 A HN 0.490 nan 8.150 nan 0.000 0.445 84 F N 0.165 120.067 119.950 -0.080 0.000 2.113 84 F HA -0.083 4.444 4.527 0.000 0.000 0.297 84 F C 2.131 177.812 175.800 -0.199 0.000 1.103 84 F CA 1.631 59.555 58.000 -0.127 0.000 1.248 84 F CB -1.136 37.776 39.000 -0.147 0.000 0.999 84 F HN 0.546 nan 8.300 nan 0.000 0.475 85 H N -1.266 117.538 119.070 -0.443 0.000 2.289 85 H HA -0.271 4.285 4.556 0.000 0.000 0.296 85 H C 2.284 177.503 175.328 -0.181 0.000 1.091 85 H CA 2.786 58.540 56.048 -0.490 0.000 1.274 85 H CB -0.861 28.456 29.762 -0.743 0.000 1.364 85 H HN 0.397 nan 8.280 nan 0.000 0.490 86 W N 0.203 121.504 121.300 0.002 0.000 2.358 86 W HA -0.138 4.523 4.660 0.000 0.000 0.303 86 W C 2.897 179.369 176.519 -0.077 0.000 1.208 86 W CA 0.500 57.835 57.345 -0.017 0.000 1.274 86 W CB -0.230 29.275 29.460 0.074 0.000 1.138 86 W HN 0.343 nan 8.180 nan 0.000 0.515 87 A N 0.290 123.214 122.820 0.172 0.000 1.930 87 A HA -0.020 4.300 4.320 0.000 0.000 0.217 87 A C 1.242 178.815 177.584 -0.018 0.000 1.175 87 A CA 0.686 52.782 52.037 0.098 0.000 0.627 87 A CB -0.958 18.132 19.000 0.150 0.000 0.815 87 A HN 0.112 nan 8.150 nan 0.000 0.443 93 G N 2.735 111.523 108.800 -0.019 0.000 2.710 93 G HA2 -0.082 3.878 3.960 0.000 0.000 0.668 93 G HA3 -0.082 3.878 3.960 0.000 0.000 0.668 93 G C -0.741 174.149 174.900 -0.018 0.000 1.320 93 G CA -0.399 44.689 45.100 -0.020 0.000 0.860 93 G HN 0.787 nan 8.290 nan 0.000 0.538 94 K N 0.265 120.653 120.400 -0.020 0.000 2.326 94 K HA 0.586 4.906 4.320 0.000 0.000 0.275 94 K C 0.782 177.372 176.600 -0.016 0.000 1.018 94 K CA 0.220 56.497 56.287 -0.016 0.000 0.962 94 K CB 0.570 33.057 32.500 -0.020 0.000 0.953 94 K HN 1.431 nan 8.250 nan 0.000 0.475 95 A N 4.890 127.710 122.820 0.001 0.000 2.805 95 A HA 0.114 4.434 4.320 0.000 0.000 0.301 95 A C -0.702 176.885 177.584 0.005 0.000 1.557 95 A CA -0.581 51.458 52.037 0.003 0.000 1.254 95 A CB -0.865 18.156 19.000 0.035 0.000 1.114 95 A HN 0.868 nan 8.150 nan 0.000 0.553 96 N N 0.043 118.716 118.700 -0.046 0.000 2.815 96 N HA 0.226 4.966 4.740 0.000 0.000 0.315 96 N C 0.708 176.048 175.510 -0.282 0.000 1.320 96 N CA -0.424 52.558 53.050 -0.113 0.000 0.846 96 N CB 0.374 38.796 38.487 -0.109 0.000 1.344 96 N HN 0.396 nan 8.380 nan 0.000 0.593 97 E N -0.711 119.151 120.200 -0.564 0.000 2.065 97 E HA -0.297 4.053 4.350 0.000 0.000 0.201 97 E C 1.163 177.448 176.600 -0.525 0.000 1.016 97 E CA 2.971 58.696 56.400 -1.124 0.000 0.818 97 E CB -0.372 28.729 29.700 -0.998 0.000 0.749 97 E HN 0.792 nan 8.360 nan 0.000 0.453 98 T N -2.414 111.969 114.554 -0.284 0.000 2.821 98 T HA -0.027 4.323 4.350 0.000 0.000 0.267 98 T C 1.968 176.621 174.700 -0.079 0.000 1.046 98 T CA 1.080 63.094 62.100 -0.142 0.000 1.139 98 T CB -0.720 68.089 68.868 -0.099 0.000 0.871 98 T HN 0.272 nan 8.240 nan 0.000 0.454 99 G N 1.011 109.765 108.800 -0.076 0.000 2.402 99 G HA2 -0.083 3.878 3.960 0.000 0.000 0.216 99 G HA3 -0.083 3.878 3.960 0.000 0.000 0.216 99 G C 1.650 176.560 174.900 0.017 0.000 1.162 99 G CA 0.787 45.870 45.100 -0.028 0.000 0.777 99 G HN 0.463 nan 8.290 nan 0.000 0.539 100 V N 1.061 120.993 119.914 0.030 0.000 2.295 100 V HA -0.128 3.992 4.120 0.000 0.000 0.246 100 V C 2.922 179.173 176.094 0.262 0.000 1.049 100 V CA 1.470 63.869 62.300 0.165 0.000 1.024 100 V CB -0.437 31.563 31.823 0.296 0.000 0.648 100 V HN 0.338 nan 8.190 nan 0.000 0.447 101 L N -0.437 120.896 121.223 0.183 0.000 2.083 101 L HA -0.181 4.159 4.340 0.000 0.000 0.209 101 L C 2.709 179.625 176.870 0.076 0.000 1.083 101 L CA 1.776 56.703 54.840 0.146 0.000 0.752 101 L CB -0.637 41.487 42.059 0.109 0.000 0.899 101 L HN 0.280 nan 8.230 nan 0.000 0.433 102 R N 0.597 121.130 120.500 0.054 0.000 2.070 102 R HA -0.182 4.158 4.340 0.000 0.000 0.233 102 R C 2.324 178.656 176.300 0.054 0.000 1.137 102 R CA 1.524 57.645 56.100 0.035 0.000 0.945 102 R CB -0.072 30.240 30.300 0.019 0.000 0.845 102 R HN 0.182 nan 8.270 nan 0.000 0.430 103 I N 1.220 121.851 120.570 0.101 0.000 2.226 103 I HA -0.214 3.956 4.170 0.000 0.000 0.245 103 I C 2.561 178.773 176.117 0.158 0.000 1.100 103 I CA 1.476 62.868 61.300 0.153 0.000 1.374 103 I CB -1.536 36.577 38.000 0.189 0.000 1.057 103 I HN 0.319 nan 8.210 nan 0.000 0.413 104 A N 1.047 123.936 122.820 0.114 0.000 1.883 104 A HA -0.234 4.086 4.320 0.000 0.000 0.217 104 A C 2.482 179.945 177.584 -0.201 0.000 1.186 104 A CA 1.621 53.468 52.037 -0.316 0.000 0.624 104 A CB -0.639 18.142 19.000 -0.364 0.000 0.822 104 A HN 0.346 nan 8.150 nan 0.000 0.444 105 R N -0.558 119.894 120.500 -0.080 0.000 2.096 105 R HA -0.131 4.210 4.340 0.000 0.000 0.235 105 R C 2.027 178.303 176.300 -0.041 0.000 1.127 105 R CA 1.569 57.635 56.100 -0.057 0.000 0.968 105 R CB -0.312 29.974 30.300 -0.024 0.000 0.861 105 R HN 0.682 nan 8.270 nan 0.000 0.440 106 E N 0.305 120.496 120.200 -0.015 0.000 2.274 106 E HA -0.102 4.248 4.350 0.000 0.000 0.194 106 E C 1.516 178.119 176.600 0.006 0.000 0.996 106 E CA 1.125 57.529 56.400 0.005 0.000 0.840 106 E CB 0.262 29.979 29.700 0.027 0.000 0.772 106 E HN 0.250 nan 8.360 nan 0.000 0.491 107 V N -3.136 116.770 119.914 -0.013 0.000 3.514 107 V HA 0.415 4.535 4.120 0.000 0.000 0.301 107 V C 1.076 177.139 176.094 -0.052 0.000 1.346 107 V CA 0.380 62.674 62.300 -0.010 0.000 1.156 107 V CB -0.230 31.612 31.823 0.033 0.000 1.029 107 V HN 0.231 nan 8.190 nan 0.000 0.428 108 G N 0.571 109.332 108.800 -0.065 0.000 2.136 108 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 108 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 108 G C -0.139 174.707 174.900 -0.090 0.000 0.989 108 G CA 0.317 45.381 45.100 -0.059 0.000 0.682 108 G HN 0.581 nan 8.290 nan 0.000 0.522 109 L N 0.782 121.912 121.223 -0.156 0.000 2.397 109 L HA 0.371 4.711 4.340 0.000 0.000 0.271 109 L C 0.574 177.372 176.870 -0.121 0.000 1.148 109 L CA -0.682 54.050 54.840 -0.180 0.000 0.825 109 L CB 0.781 42.634 42.059 -0.344 0.000 1.117 109 L HN 0.161 nan 8.230 nan 0.000 0.456 110 D N 1.249 121.596 120.400 -0.089 0.000 2.352 110 D HA 0.006 4.646 4.640 0.000 0.000 0.245 110 D C 1.070 177.334 176.300 -0.060 0.000 1.224 110 D CA -0.159 53.806 54.000 -0.058 0.000 0.879 110 D CB 1.281 42.056 40.800 -0.040 0.000 1.057 110 D HN 0.650 nan 8.370 nan 0.000 0.491 111 T N 0.674 115.200 114.554 -0.047 0.000 3.067 111 T HA -0.095 4.255 4.350 0.000 0.000 0.261 111 T C 1.364 176.061 174.700 -0.004 0.000 1.110 111 T CA 0.219 62.301 62.100 -0.029 0.000 1.113 111 T CB 0.245 69.110 68.868 -0.006 0.000 0.917 111 T HN 0.378 nan 8.240 nan 0.000 0.499 112 E N 1.813 122.009 120.200 -0.005 0.000 2.028 112 E HA -0.223 4.127 4.350 0.000 0.000 0.191 112 E C 2.247 178.844 176.600 -0.004 0.000 0.988 112 E CA 1.329 57.730 56.400 0.002 0.000 0.799 112 E CB -0.346 29.355 29.700 0.001 0.000 0.755 112 E HN 0.723 nan 8.360 nan 0.000 0.447 113 Q N 0.116 119.908 119.800 -0.013 0.000 2.096 113 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 113 Q C 2.527 178.515 176.000 -0.020 0.000 0.982 113 Q CA 1.419 57.213 55.803 -0.016 0.000 0.850 113 Q CB -0.156 28.570 28.738 -0.020 0.000 0.901 113 Q HN 0.250 nan 8.270 nan 0.000 0.422 114 L N 0.986 122.190 121.223 -0.031 0.000 2.013 114 L HA -0.258 4.082 4.340 0.000 0.000 0.212 114 L C 2.234 179.084 176.870 -0.033 0.000 1.073 114 L CA 1.979 56.797 54.840 -0.037 0.000 0.753 114 L CB -0.350 41.674 42.059 -0.059 0.000 0.890 114 L HN 0.286 nan 8.230 nan 0.000 0.432 115 Q N -1.327 118.462 119.800 -0.017 0.000 2.172 115 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 115 Q C 2.322 178.310 176.000 -0.021 0.000 0.964 115 Q CA 1.146 56.937 55.803 -0.020 0.000 0.855 115 Q CB -0.045 28.713 28.738 0.033 0.000 0.918 115 Q HN 0.506 nan 8.270 nan 0.000 0.444 116 R N 0.632 121.126 120.500 -0.011 0.000 2.075 116 R HA -0.059 4.281 4.340 0.000 0.000 0.232 116 R C 0.492 176.783 176.300 -0.015 0.000 1.126 116 R CA 0.734 56.829 56.100 -0.009 0.000 0.963 116 R CB -0.036 30.262 30.300 -0.004 0.000 0.858 116 R HN 0.259 nan 8.270 nan 0.000 0.435 120 A N 2.851 125.668 122.820 -0.005 0.000 2.531 120 A HA 0.265 4.585 4.320 0.000 0.000 0.236 120 A C -1.445 176.142 177.584 0.006 0.000 1.062 120 A CA -0.437 51.600 52.037 0.001 0.000 0.760 120 A CB 0.102 19.102 19.000 0.001 0.000 0.995 120 A HN -0.184 nan 8.150 nan 0.000 0.501 121 P HA -0.227 nan 4.420 nan 0.000 0.216 121 P C 1.210 178.520 177.300 0.017 0.000 1.153 121 P CA 1.759 64.865 63.100 0.011 0.000 0.858 121 P CB 0.066 31.770 31.700 0.008 0.000 0.789 122 E N -0.464 119.746 120.200 0.017 0.000 2.204 122 E HA -0.107 4.244 4.350 0.000 0.000 0.195 122 E C 1.934 178.563 176.600 0.048 0.000 0.990 122 E CA 1.093 57.509 56.400 0.027 0.000 0.821 122 E CB -1.423 28.287 29.700 0.017 0.000 0.750 122 E HN 0.144 nan 8.360 nan 0.000 0.477 123 V N 1.953 121.888 119.914 0.035 0.000 2.270 123 V HA -0.211 3.909 4.120 0.000 0.000 0.245 123 V C 2.432 178.568 176.094 0.071 0.000 1.043 123 V CA 2.280 64.605 62.300 0.041 0.000 1.014 123 V CB -0.923 30.910 31.823 0.016 0.000 0.645 123 V HN 0.304 nan 8.190 nan 0.000 0.447 124 T N 0.518 115.102 114.554 0.050 0.000 2.746 124 T HA -0.159 4.191 4.350 0.000 0.000 0.267 124 T C 2.040 176.776 174.700 0.060 0.000 1.039 124 T CA 1.594 63.726 62.100 0.054 0.000 1.142 124 T CB -0.439 68.451 68.868 0.035 0.000 0.866 124 T HN 0.554 nan 8.240 nan 0.000 0.444 125 A N 0.947 123.797 122.820 0.050 0.000 1.902 125 A HA -0.154 4.166 4.320 0.000 0.000 0.217 125 A C 1.983 179.585 177.584 0.031 0.000 1.181 125 A CA 2.172 54.227 52.037 0.030 0.000 0.623 125 A CB -0.944 18.066 19.000 0.017 0.000 0.818 125 A HN 0.710 nan 8.150 nan 0.000 0.443 126 H N -0.246 118.812 119.070 -0.019 0.000 2.290 126 H HA -0.076 4.480 4.556 0.000 0.000 0.298 126 H C 1.807 177.121 175.328 -0.023 0.000 1.087 126 H CA 2.171 58.198 56.048 -0.034 0.000 1.291 126 H CB -0.210 29.530 29.762 -0.035 0.000 1.369 126 H HN 0.419 nan 8.280 nan 0.000 0.492 127 I N 0.382 121.068 120.570 0.195 0.000 2.226 127 I HA -0.275 3.895 4.170 0.000 0.000 0.245 127 I C 2.760 178.923 176.117 0.077 0.000 1.100 127 I CA 1.023 62.425 61.300 0.169 0.000 1.374 127 I CB -0.475 37.627 38.000 0.170 0.000 1.057 127 I HN 0.472 nan 8.210 nan 0.000 0.413 128 A N 0.077 122.921 122.820 0.041 0.000 1.902 128 A HA -0.294 4.026 4.320 0.000 0.000 0.217 128 A C 2.238 179.795 177.584 -0.045 0.000 1.181 128 A CA 1.999 54.045 52.037 0.015 0.000 0.623 128 A CB -0.597 18.409 19.000 0.010 0.000 0.818 128 A HN 0.423 nan 8.150 nan 0.000 0.443 129 Q N 0.623 120.361 119.800 -0.103 0.000 2.119 129 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 129 Q C 1.208 177.080 176.000 -0.214 0.000 0.972 129 Q CA 1.126 56.831 55.803 -0.165 0.000 0.847 129 Q CB -0.434 28.182 28.738 -0.203 0.000 0.903 129 Q HN 0.572 nan 8.270 nan 0.000 0.433 133 L N 0.789 121.907 121.223 -0.174 0.000 2.046 133 L HA -0.112 4.228 4.340 0.000 0.000 0.208 133 L C 3.016 179.691 176.870 -0.325 0.000 1.077 133 L CA 1.622 56.370 54.840 -0.153 0.000 0.747 133 L CB -0.480 41.594 42.059 0.024 0.000 0.896 133 L HN 0.554 nan 8.230 nan 0.000 0.432 134 A N -0.490 122.027 122.820 -0.504 0.000 1.908 134 A HA -0.301 4.020 4.320 0.000 0.000 0.218 134 A C 2.283 179.541 177.584 -0.543 0.000 1.181 134 A CA 2.003 53.514 52.037 -0.876 0.000 0.627 134 A CB -0.617 17.356 19.000 -1.712 0.000 0.818 134 A HN 0.517 nan 8.150 nan 0.000 0.445 135 Q N -0.417 119.172 119.800 -0.352 0.000 2.050 135 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 135 Q C 2.094 177.961 176.000 -0.222 0.000 0.980 135 Q CA 2.129 57.812 55.803 -0.200 0.000 0.840 135 Q CB -0.154 28.515 28.738 -0.115 0.000 0.898 135 Q HN 0.525 nan 8.270 nan 0.000 0.424 136 K N 0.429 120.683 120.400 -0.243 0.000 2.063 136 K HA -0.119 4.201 4.320 0.000 0.000 0.208 136 K C 1.690 178.111 176.600 -0.298 0.000 1.048 136 K CA 1.456 57.608 56.287 -0.226 0.000 0.928 136 K CB -0.214 32.166 32.500 -0.200 0.000 0.713 136 K HN 0.334 nan 8.250 nan 0.000 0.442 137 L N -0.809 120.130 121.223 -0.473 0.000 2.558 137 L HA 0.229 4.569 4.340 0.000 0.000 0.225 137 L C 1.015 177.462 176.870 -0.705 0.000 1.128 137 L CA 0.317 54.741 54.840 -0.693 0.000 0.868 137 L CB -0.109 41.249 42.059 -1.169 0.000 1.006 137 L HN 0.565 nan 8.230 nan 0.000 0.454 138 G N -0.099 108.430 108.800 -0.452 0.000 2.160 138 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 138 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 138 G C -0.071 174.779 174.900 -0.084 0.000 1.022 138 G CA -0.414 44.551 45.100 -0.226 0.000 0.741 138 G HN 0.102 nan 8.290 nan 0.000 0.508 139 F N 0.299 120.129 119.950 -0.200 0.000 2.410 139 F HA 0.488 5.015 4.527 0.000 0.000 0.348 139 F C 1.108 176.946 175.800 0.064 0.000 1.106 139 F CA -1.388 56.519 58.000 -0.155 0.000 1.163 139 F CB 1.287 40.033 39.000 -0.423 0.000 1.129 139 F HN 0.059 nan 8.300 nan 0.000 0.516 140 N N 0.401 119.321 118.700 0.367 0.000 2.194 140 N HA 0.421 5.161 4.740 0.000 0.000 0.231 140 N C 0.110 175.748 175.510 0.213 0.000 1.247 140 N CA -0.279 52.968 53.050 0.329 0.000 0.884 140 N CB 1.127 39.715 38.487 0.168 0.000 1.146 140 N HN 0.777 nan 8.380 nan 0.000 0.516 141 G N -0.539 108.404 108.800 0.238 0.000 2.495 141 G HA2 0.413 4.373 3.960 0.000 0.000 0.294 141 G HA3 0.413 4.373 3.960 0.000 0.000 0.294 141 G C -1.303 173.642 174.900 0.075 0.000 1.397 141 G CA -0.568 44.541 45.100 0.015 0.000 0.790 141 G HN -0.023 nan 8.290 nan 0.000 0.486 142 T N -0.745 113.805 114.554 -0.006 0.000 2.924 142 T HA 0.852 5.202 4.350 0.000 0.000 0.291 142 T C -2.828 171.918 174.700 0.076 0.000 1.045 142 T CA -1.739 60.384 62.100 0.039 0.000 1.015 142 T CB 2.563 71.450 68.868 0.031 0.000 1.103 142 T HN 0.507 nan 8.240 nan 0.000 0.496 143 P HA 0.472 nan 4.420 nan 0.000 0.274 143 P C -0.818 176.348 177.300 -0.223 0.000 1.237 143 P CA -0.409 62.667 63.100 -0.039 0.000 0.793 143 P CB 0.858 32.561 31.700 0.006 0.000 0.977 144 S N 0.238 115.641 115.700 -0.495 0.000 2.569 144 S HA 0.715 5.185 4.470 0.000 0.000 0.280 144 S C -1.055 173.065 174.600 -0.799 0.000 1.111 144 S CA -0.245 57.497 58.200 -0.763 0.000 0.887 144 S CB 0.785 63.112 63.200 -1.456 0.000 1.095 144 S HN 0.292 nan 8.310 nan 0.000 0.476 145 F N 0.722 120.533 119.950 -0.231 0.000 2.563 145 F HA 0.657 5.184 4.527 0.000 0.000 0.316 145 F C -0.450 175.508 175.800 0.263 0.000 1.076 145 F CA -0.886 57.176 58.000 0.104 0.000 0.921 145 F CB 1.689 40.733 39.000 0.073 0.000 1.209 145 F HN 0.191 nan 8.300 nan 0.000 0.462 146 V N 3.123 123.364 119.914 0.546 0.000 2.487 146 V HA 0.522 4.642 4.120 0.000 0.000 0.298 146 V C -0.841 175.493 176.094 0.400 0.000 1.028 146 V CA -0.802 61.787 62.300 0.481 0.000 0.860 146 V CB 1.766 33.885 31.823 0.492 0.000 0.991 146 V HN 0.518 nan 8.190 nan 0.000 0.427 147 V N 4.885 124.975 119.914 0.293 0.000 2.325 147 V HA 0.433 4.553 4.120 0.000 0.000 0.280 147 V C 0.661 176.841 176.094 0.144 0.000 1.016 147 V CA -0.364 62.047 62.300 0.184 0.000 0.818 147 V CB 0.523 32.413 31.823 0.112 0.000 1.019 147 V HN 0.983 nan 8.190 nan 0.000 0.434 148 E N 2.991 123.249 120.200 0.098 0.000 3.472 148 E HA -0.431 3.919 4.350 0.000 0.000 0.466 148 E C 1.550 178.299 176.600 0.249 0.000 1.624 148 E CA 2.575 59.028 56.400 0.088 0.000 1.184 148 E CB -0.848 28.831 29.700 -0.036 0.000 1.266 148 E HN 0.871 nan 8.360 nan 0.000 0.416 149 D N 1.549 122.037 120.400 0.147 0.000 2.323 149 D HA 0.418 5.058 4.640 0.000 0.000 0.209 149 D C 0.901 177.272 176.300 0.120 0.000 0.973 149 D CA 1.129 55.207 54.000 0.129 0.000 0.874 149 D CB -0.003 40.846 40.800 0.081 0.000 0.930 149 D HN 0.568 nan 8.370 nan 0.000 0.521 150 A N 0.008 122.906 122.820 0.129 0.000 2.328 150 A HA 0.651 4.971 4.320 0.000 0.000 0.284 150 A C -0.218 177.480 177.584 0.190 0.000 1.160 150 A CA -0.176 51.938 52.037 0.128 0.000 0.818 150 A CB 0.364 19.425 19.000 0.101 0.000 1.087 150 A HN 0.452 nan 8.150 nan 0.000 0.504 151 L N 3.314 124.652 121.223 0.191 0.000 2.319 151 L HA 0.500 4.841 4.340 0.000 0.000 0.281 151 L C -1.042 176.031 176.870 0.338 0.000 1.005 151 L CA -0.714 54.317 54.840 0.317 0.000 0.828 151 L CB 1.738 43.904 42.059 0.178 0.000 1.227 151 L HN 0.399 nan 8.230 nan 0.000 0.415 152 V N 4.070 124.195 119.914 0.352 0.000 2.357 152 V HA 0.342 4.462 4.120 0.000 0.000 0.281 152 V C -2.353 173.769 176.094 0.046 0.000 1.015 152 V CA -1.632 60.787 62.300 0.199 0.000 0.827 152 V CB 1.536 33.460 31.823 0.168 0.000 1.018 152 V HN 0.547 nan 8.190 nan 0.000 0.432 153 P HA 0.562 nan 4.420 nan 0.000 0.279 153 P C 0.377 177.671 177.300 -0.011 0.000 1.239 153 P CA 0.677 63.695 63.100 -0.137 0.000 0.789 153 P CB 1.222 32.940 31.700 0.029 0.000 0.933 154 G N 2.130 110.926 108.800 -0.006 0.000 2.662 154 G HA2 -0.122 3.839 3.960 0.000 0.000 0.686 154 G HA3 -0.122 3.839 3.960 0.000 0.000 0.686 154 G C -0.874 174.168 174.900 0.237 0.000 1.271 154 G CA -1.039 44.106 45.100 0.076 0.000 0.816 154 G HN 0.480 nan 8.290 nan 0.000 0.608 155 F N 0.904 120.886 119.950 0.053 0.000 2.629 155 F HA 0.420 4.947 4.527 0.000 0.000 0.369 155 F C 1.119 176.951 175.800 0.053 0.000 1.125 155 F CA 1.082 59.160 58.000 0.130 0.000 1.330 155 F CB 0.585 39.577 39.000 -0.015 0.000 1.071 155 F HN 1.130 nan 8.300 nan 0.000 0.595 156 V N 2.552 121.982 119.914 -0.808 0.000 3.130 156 V HA 0.531 4.651 4.120 0.000 0.000 0.310 156 V C -0.687 174.822 176.094 -0.975 0.000 1.158 156 V CA -1.279 60.594 62.300 -0.712 0.000 1.029 156 V CB 1.657 33.198 31.823 -0.470 0.000 1.057 156 V HN 0.762 nan 8.190 nan 0.000 0.436 157 E N 0.692 120.603 120.200 -0.483 0.000 2.349 157 E HA 0.150 4.500 4.350 0.000 0.000 0.262 157 E C 0.557 177.003 176.600 -0.257 0.000 1.088 157 E CA -0.248 55.978 56.400 -0.290 0.000 0.899 157 E CB 1.394 31.047 29.700 -0.077 0.000 1.044 157 E HN 0.826 nan 8.360 nan 0.000 0.420 158 Q N 1.320 121.021 119.800 -0.164 0.000 2.156 158 Q HA -0.267 4.073 4.340 0.000 0.000 0.211 158 Q C 1.991 177.928 176.000 -0.106 0.000 0.995 158 Q CA 2.548 58.277 55.803 -0.122 0.000 0.877 158 Q CB -0.068 28.633 28.738 -0.061 0.000 0.920 158 Q HN 0.634 nan 8.270 nan 0.000 0.416 159 S N -0.591 115.060 115.700 -0.080 0.000 2.399 159 S HA -0.198 4.272 4.470 0.000 0.000 0.231 159 S C 1.726 176.281 174.600 -0.075 0.000 1.022 159 S CA 1.293 59.457 58.200 -0.061 0.000 0.983 159 S CB -0.234 62.943 63.200 -0.037 0.000 0.803 159 S HN 0.478 nan 8.310 nan 0.000 0.480 160 Q N 0.896 120.631 119.800 -0.108 0.000 2.083 160 Q HA 0.170 4.510 4.340 0.000 0.000 0.198 160 Q C 2.299 178.221 176.000 -0.131 0.000 0.969 160 Q CA 1.197 56.933 55.803 -0.112 0.000 0.838 160 Q CB -0.459 28.197 28.738 -0.136 0.000 0.900 160 Q HN 0.503 nan 8.270 nan 0.000 0.436 161 L N 0.514 121.623 121.223 -0.191 0.000 2.012 161 L HA -0.286 4.054 4.340 0.000 0.000 0.210 161 L C 2.632 179.447 176.870 -0.092 0.000 1.073 161 L CA 1.459 56.191 54.840 -0.179 0.000 0.748 161 L CB -0.410 41.508 42.059 -0.235 0.000 0.891 161 L HN 0.264 nan 8.230 nan 0.000 0.431 162 Q N 0.110 119.864 119.800 -0.077 0.000 2.061 162 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 162 Q C 1.849 177.827 176.000 -0.036 0.000 0.984 162 Q CA 1.957 57.733 55.803 -0.046 0.000 0.846 162 Q CB -0.059 28.655 28.738 -0.040 0.000 0.902 162 Q HN 0.398 nan 8.270 nan 0.000 0.421 163 D N -0.563 119.813 120.400 -0.040 0.000 2.123 163 D HA -0.173 4.467 4.640 0.000 0.000 0.196 163 D C 1.618 177.906 176.300 -0.020 0.000 0.992 163 D CA 1.507 55.491 54.000 -0.027 0.000 0.833 163 D CB -0.302 40.482 40.800 -0.028 0.000 0.954 163 D HN 0.416 nan 8.370 nan 0.000 0.455 164 A N 0.613 123.419 122.820 -0.024 0.000 1.898 164 A HA -0.101 4.220 4.320 0.000 0.000 0.216 164 A C 2.573 180.155 177.584 -0.003 0.000 1.181 164 A CA 0.975 53.008 52.037 -0.007 0.000 0.620 164 A CB -0.692 18.308 19.000 -0.001 0.000 0.819 164 A HN 0.127 nan 8.150 nan 0.000 0.442 165 V N 0.894 120.801 119.914 -0.013 0.000 2.255 165 V HA -0.290 3.830 4.120 0.000 0.000 0.247 165 V C 2.233 178.318 176.094 -0.015 0.000 1.051 165 V CA 2.453 64.745 62.300 -0.014 0.000 1.018 165 V CB -0.865 30.949 31.823 -0.016 0.000 0.641 165 V HN 0.521 nan 8.190 nan 0.000 0.445 166 D N -0.296 120.096 120.400 -0.014 0.000 2.123 166 D HA -0.168 4.472 4.640 0.000 0.000 0.196 166 D C 2.386 178.681 176.300 -0.009 0.000 0.992 166 D CA 1.328 55.321 54.000 -0.012 0.000 0.833 166 D CB -0.315 40.478 40.800 -0.012 0.000 0.954 166 D HN 0.395 nan 8.370 nan 0.000 0.455 167 R N 0.574 121.070 120.500 -0.006 0.000 2.081 167 R HA -0.028 4.312 4.340 0.000 0.000 0.235 167 R C 2.347 178.647 176.300 -0.000 0.000 1.131 167 R CA 1.248 57.347 56.100 -0.001 0.000 0.960 167 R CB -0.320 29.982 30.300 0.004 0.000 0.856 167 R HN 0.120 nan 8.270 nan 0.000 0.436 168 A N 1.076 123.894 122.820 -0.002 0.000 1.908 168 A HA -0.212 4.108 4.320 0.000 0.000 0.218 168 A C 2.123 179.697 177.584 -0.016 0.000 1.181 168 A CA 1.466 53.498 52.037 -0.008 0.000 0.627 168 A CB -0.474 18.515 19.000 -0.019 0.000 0.818 168 A HN 0.212 nan 8.150 nan 0.000 0.445 169 R N -0.235 120.254 120.500 -0.018 0.000 2.120 169 R HA -0.109 4.231 4.340 0.000 0.000 0.234 169 R C 1.923 178.215 176.300 -0.013 0.000 1.123 169 R CA 1.660 57.748 56.100 -0.019 0.000 0.975 169 R CB -0.144 30.145 30.300 -0.018 0.000 0.866 169 R HN 0.561 nan 8.270 nan 0.000 0.446 170 K N -0.136 120.259 120.400 -0.008 0.000 2.296 170 K HA 0.069 4.389 4.320 0.000 0.000 0.200 170 K C 0.687 177.285 176.600 -0.003 0.000 1.048 170 K CA 0.442 56.725 56.287 -0.005 0.000 0.966 170 K CB 0.105 32.603 32.500 -0.003 0.000 0.754 170 K HN 0.109 nan 8.250 nan 0.000 0.466 171 A N 1.935 124.753 122.820 -0.003 0.000 2.520 171 A HA 0.308 4.628 4.320 0.000 0.000 0.235 171 A C 0.606 178.190 177.584 -0.000 0.000 1.065 171 A CA 0.163 52.201 52.037 0.001 0.000 0.764 171 A CB 0.026 19.028 19.000 0.003 0.000 1.002 171 A HN 0.337 nan 8.150 nan 0.000 0.502 172 A N 0.000 122.821 122.820 0.002 0.000 2.254 172 A HA 0.000 4.320 4.320 0.000 0.000 0.244 172 A CA 0.000 52.038 52.037 0.002 0.000 0.836 172 A CB 0.000 19.002 19.000 0.004 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486