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 1i9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.026 39.000 0.043 0.000 1.145 2 D N 2.064 122.586 120.400 0.204 0.000 2.384 2 D HA 0.452 5.092 4.640 -0.000 0.000 0.250 2 D C 0.995 177.278 176.300 -0.028 0.000 1.029 2 D CA -0.717 53.326 54.000 0.072 0.000 0.990 2 D CB 1.017 41.847 40.800 0.050 0.000 1.175 2 D HN 0.437 nan 8.370 nan 0.000 0.532 3 R N 0.178 120.650 120.500 -0.047 0.000 2.139 3 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 3 R C 1.912 178.151 176.300 -0.101 0.000 1.145 3 R CA 1.637 57.676 56.100 -0.101 0.000 0.976 3 R CB -0.680 29.585 30.300 -0.058 0.000 0.866 3 R HN 0.591 nan 8.270 nan 0.000 0.449 4 A N 1.775 124.565 122.820 -0.049 0.000 1.873 4 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 4 A C 1.661 179.242 177.584 -0.006 0.000 1.186 4 A CA 1.682 53.702 52.037 -0.029 0.000 0.616 4 A CB -0.339 18.644 19.000 -0.028 0.000 0.823 4 A HN 0.182 nan 8.150 nan 0.000 0.442 5 D N 0.165 120.569 120.400 0.006 0.000 2.144 5 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 5 D C 1.940 178.180 176.300 -0.100 0.000 0.984 5 D CA 1.309 55.353 54.000 0.073 0.000 0.834 5 D CB -0.347 40.605 40.800 0.254 0.000 0.955 5 D HN 0.555 nan 8.370 nan 0.000 0.465 6 I N 0.671 121.044 120.570 -0.328 0.000 2.163 6 I HA -0.231 3.938 4.170 -0.000 0.000 0.240 6 I C 2.552 178.424 176.117 -0.409 0.000 1.081 6 I CA 0.766 61.685 61.300 -0.634 0.000 1.353 6 I CB -0.332 37.115 38.000 -0.921 0.000 1.054 6 I HN -0.061 nan 8.210 nan 0.000 0.407 7 L N -0.312 120.760 121.223 -0.253 0.000 2.046 7 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 7 L C 2.762 179.586 176.870 -0.076 0.000 1.077 7 L CA 1.522 56.272 54.840 -0.150 0.000 0.747 7 L CB -0.826 41.181 42.059 -0.087 0.000 0.896 7 L HN 0.253 nan 8.230 nan 0.000 0.432 8 Y N 1.331 121.551 120.300 -0.134 0.000 2.207 8 Y HA -0.280 4.270 4.550 0.000 0.000 0.287 8 Y C 2.372 178.224 175.900 -0.080 0.000 1.156 8 Y CA 1.735 59.785 58.100 -0.084 0.000 1.182 8 Y CB -0.254 38.172 38.460 -0.057 0.000 0.979 8 Y HN 0.233 nan 8.280 nan 0.000 0.521 9 N N 0.474 119.038 118.700 -0.226 0.000 2.080 9 N HA -0.155 4.585 4.740 -0.000 0.000 0.189 9 N C 1.996 177.363 175.510 -0.238 0.000 1.036 9 N CA 1.987 54.871 53.050 -0.277 0.000 0.846 9 N CB -0.629 37.748 38.487 -0.184 0.000 1.015 9 N HN 0.426 nan 8.380 nan 0.000 0.423 10 I N 0.932 121.388 120.570 -0.190 0.000 2.194 10 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 10 I C 2.595 178.644 176.117 -0.112 0.000 1.093 10 I CA 1.097 62.325 61.300 -0.119 0.000 1.355 10 I CB -0.196 37.742 38.000 -0.102 0.000 1.046 10 I HN 0.162 nan 8.210 nan 0.000 0.413 11 R N 0.652 121.066 120.500 -0.143 0.000 2.073 11 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 11 R C 2.308 178.514 176.300 -0.156 0.000 1.134 11 R CA 1.690 57.717 56.100 -0.122 0.000 0.952 11 R CB -0.125 30.114 30.300 -0.102 0.000 0.850 11 R HN 0.231 nan 8.270 nan 0.000 0.433 12 Q N -0.536 119.094 119.800 -0.282 0.000 2.297 12 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 12 Q C 1.579 177.481 176.000 -0.164 0.000 0.962 12 Q CA 1.945 57.581 55.803 -0.279 0.000 0.879 12 Q CB 0.380 28.803 28.738 -0.524 0.000 0.947 12 Q HN 0.588 nan 8.270 nan 0.000 0.462 13 T N -4.713 109.759 114.554 -0.136 0.000 2.990 13 T HA 0.248 4.598 4.350 -0.000 0.000 0.249 13 T C 0.995 175.674 174.700 -0.035 0.000 1.039 13 T CA 0.068 62.125 62.100 -0.073 0.000 1.036 13 T CB 0.117 68.949 68.868 -0.061 0.000 0.994 13 T HN 0.034 nan 8.240 nan 0.000 0.489 14 S N 1.317 116.999 115.700 -0.030 0.000 2.584 14 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 14 S C -0.190 174.424 174.600 0.022 0.000 1.346 14 S CA -0.509 57.697 58.200 0.010 0.000 1.018 14 S CB 0.169 63.382 63.200 0.021 0.000 0.899 14 S HN 0.480 nan 8.310 nan 0.000 0.542 15 R N 3.155 123.688 120.500 0.055 0.000 2.576 15 R HA 0.232 4.572 4.340 -0.000 0.000 0.283 15 R C -2.392 173.983 176.300 0.126 0.000 1.493 15 R CA -1.518 54.621 56.100 0.065 0.000 1.170 15 R CB 1.340 31.667 30.300 0.045 0.000 1.189 15 R HN 0.421 nan 8.270 nan 0.000 0.542 16 P HA -0.146 nan 4.420 nan 0.000 0.221 16 P C 0.260 177.704 177.300 0.241 0.000 1.145 16 P CA 1.091 64.290 63.100 0.165 0.000 0.795 16 P CB 0.331 32.068 31.700 0.062 0.000 0.775 17 D N -1.491 119.023 120.400 0.189 0.000 2.340 17 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 17 D C 0.046 176.487 176.300 0.235 0.000 1.039 17 D CA 0.454 54.577 54.000 0.206 0.000 0.866 17 D CB 0.338 41.206 40.800 0.113 0.000 0.913 17 D HN 0.040 nan 8.370 nan 0.000 0.523 18 V N 2.095 122.126 119.914 0.194 0.000 2.378 18 V HA 0.254 4.374 4.120 -0.000 0.000 0.288 18 V C 0.342 176.218 176.094 -0.364 0.000 1.016 18 V CA -1.050 61.247 62.300 -0.006 0.000 0.840 18 V CB 2.334 34.141 31.823 -0.026 0.000 0.994 18 V HN -0.014 nan 8.190 nan 0.000 0.431 19 I N 7.495 127.668 120.570 -0.661 0.000 2.668 19 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 19 I C -1.566 174.043 176.117 -0.848 0.000 1.168 19 I CA -1.427 59.023 61.300 -1.417 0.000 1.424 19 I CB 1.531 38.933 38.000 -0.996 0.000 1.377 19 I HN 0.502 nan 8.210 nan 0.000 0.560 20 P HA -0.002 nan 4.420 nan 0.000 0.262 20 P C -0.304 176.821 177.300 -0.291 0.000 1.647 20 P CA 0.156 63.028 63.100 -0.381 0.000 0.865 20 P CB -0.501 31.075 31.700 -0.207 0.000 1.834 21 T N 0.713 115.087 114.554 -0.300 0.000 2.884 21 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 21 T C -0.067 174.562 174.700 -0.118 0.000 0.998 21 T CA -0.234 61.746 62.100 -0.200 0.000 1.124 21 T CB 0.195 68.945 68.868 -0.197 0.000 0.931 21 T HN 0.123 nan 8.240 nan 0.000 0.531 22 Q N 4.337 124.088 119.800 -0.082 0.000 2.394 22 Q HA 0.578 4.918 4.340 -0.000 0.000 0.259 22 Q C 0.140 176.117 176.000 -0.039 0.000 1.021 22 Q CA -0.762 55.010 55.803 -0.052 0.000 0.805 22 Q CB 1.294 30.010 28.738 -0.037 0.000 1.226 22 Q HN 0.767 nan 8.270 nan 0.000 0.476 23 R N 0.494 120.973 120.500 -0.034 0.000 3.923 23 R HA -0.208 4.131 4.340 -0.000 0.000 0.435 23 R C -0.102 176.184 176.300 -0.022 0.000 0.241 23 R CA 1.528 57.614 56.100 -0.024 0.000 1.381 23 R CB -1.026 29.264 30.300 -0.017 0.000 1.052 23 R HN 0.802 nan 8.270 nan 0.000 0.540 24 D N 1.419 121.812 120.400 -0.012 0.000 2.378 24 D HA -0.054 4.586 4.640 -0.000 0.000 0.227 24 D C 0.044 176.340 176.300 -0.005 0.000 1.012 24 D CA 0.625 54.623 54.000 -0.004 0.000 0.905 24 D CB -0.164 40.636 40.800 0.001 0.000 0.895 24 D HN 0.179 nan 8.370 nan 0.000 0.532 25 R N 1.731 122.223 120.500 -0.014 0.000 2.449 25 R HA 0.191 4.531 4.340 -0.000 0.000 0.296 25 R C -2.270 174.015 176.300 -0.025 0.000 1.047 25 R CA -1.170 54.922 56.100 -0.014 0.000 1.018 25 R CB 0.236 30.527 30.300 -0.016 0.000 0.962 25 R HN 0.005 nan 8.270 nan 0.000 0.428 26 P HA 0.037 nan 4.420 nan 0.000 0.274 26 P C -0.608 176.672 177.300 -0.033 0.000 1.256 26 P CA -0.401 62.685 63.100 -0.022 0.000 0.795 26 P CB 0.626 32.334 31.700 0.013 0.000 1.038 27 V N 1.230 121.108 119.914 -0.059 0.000 2.432 27 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 27 V C 0.457 176.583 176.094 0.052 0.000 1.043 27 V CA -0.353 61.925 62.300 -0.035 0.000 0.925 27 V CB 0.514 32.252 31.823 -0.143 0.000 0.985 27 V HN 0.606 nan 8.190 nan 0.000 0.466 28 A N 6.103 128.978 122.820 0.092 0.000 2.415 28 A HA 0.598 4.918 4.320 -0.000 0.000 0.309 28 A C -0.362 177.338 177.584 0.193 0.000 1.356 28 A CA -0.252 51.855 52.037 0.117 0.000 0.998 28 A CB 0.064 19.119 19.000 0.092 0.000 1.145 28 A HN 0.636 nan 8.150 nan 0.000 0.545 29 V N 3.444 123.473 119.914 0.193 0.000 2.398 29 V HA 0.498 4.617 4.120 -0.000 0.000 0.286 29 V C 0.445 176.653 176.094 0.190 0.000 1.026 29 V CA -0.253 62.199 62.300 0.253 0.000 0.868 29 V CB 1.588 33.536 31.823 0.208 0.000 0.982 29 V HN 0.966 nan 8.190 nan 0.000 0.443 30 S N 4.511 120.333 115.700 0.203 0.000 2.451 30 S HA 0.826 5.296 4.470 -0.000 0.000 0.301 30 S C -0.791 173.895 174.600 0.143 0.000 1.116 30 S CA -0.669 57.617 58.200 0.142 0.000 1.093 30 S CB 1.715 64.985 63.200 0.117 0.000 1.017 30 S HN 0.398 nan 8.310 nan 0.000 0.482 31 V N 2.083 122.059 119.914 0.102 0.000 2.628 31 V HA 0.858 4.978 4.120 -0.000 0.000 0.306 31 V C -0.118 176.008 176.094 0.053 0.000 1.045 31 V CA -0.623 61.727 62.300 0.082 0.000 0.905 31 V CB 1.803 33.659 31.823 0.055 0.000 0.997 31 V HN 1.013 nan 8.190 nan 0.000 0.436 32 S N 4.395 120.122 115.700 0.045 0.000 2.653 32 S HA 0.557 5.027 4.470 -0.000 0.000 0.268 32 S C -1.185 173.417 174.600 0.002 0.000 1.153 32 S CA -0.571 57.646 58.200 0.029 0.000 1.036 32 S CB 0.470 63.707 63.200 0.062 0.000 1.103 32 S HN 0.590 nan 8.310 nan 0.000 0.466 33 L N 4.584 125.746 121.223 -0.101 0.000 2.326 33 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 33 L C -0.012 176.714 176.870 -0.239 0.000 1.092 33 L CA -0.664 54.020 54.840 -0.260 0.000 0.810 33 L CB 0.821 42.463 42.059 -0.695 0.000 1.153 33 L HN 0.439 nan 8.230 nan 0.000 0.439 34 K N 4.278 124.573 120.400 -0.175 0.000 2.507 34 K HA 0.396 4.716 4.320 -0.000 0.000 0.253 34 K C -0.848 175.619 176.600 -0.221 0.000 0.969 34 K CA -0.449 55.784 56.287 -0.090 0.000 0.908 34 K CB 1.290 33.804 32.500 0.024 0.000 1.127 34 K HN 0.218 nan 8.250 nan 0.000 0.437 35 F N 2.989 122.970 119.950 0.050 0.000 2.495 35 F HA 0.052 4.579 4.527 -0.000 0.000 0.365 35 F C 1.758 177.634 175.800 0.126 0.000 1.090 35 F CA -0.218 57.857 58.000 0.125 0.000 1.235 35 F CB 0.445 39.524 39.000 0.132 0.000 1.119 35 F HN 0.353 nan 8.300 nan 0.000 0.562 36 I N 1.251 121.891 120.570 0.116 0.000 3.339 36 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 36 I C 0.472 176.421 176.117 -0.280 0.000 1.201 36 I CA 0.697 61.920 61.300 -0.128 0.000 1.434 36 I CB -0.509 37.333 38.000 -0.263 0.000 1.152 36 I HN 0.546 nan 8.210 nan 0.000 0.443 37 N N 0.126 118.769 118.700 -0.094 0.000 3.043 37 N HA 0.379 5.119 4.740 -0.000 0.000 0.243 37 N C -1.696 173.867 175.510 0.088 0.000 1.347 37 N CA -0.353 52.529 53.050 -0.280 0.000 0.896 37 N CB 2.270 40.631 38.487 -0.210 0.000 1.501 37 N HN -0.163 nan 8.380 nan 0.000 0.504 38 I N 3.250 123.883 120.570 0.105 0.000 2.411 38 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 38 I C 1.093 177.245 176.117 0.058 0.000 1.012 38 I CA -0.392 60.922 61.300 0.024 0.000 1.119 38 I CB 1.700 39.616 38.000 -0.140 0.000 1.261 38 I HN 0.456 nan 8.210 nan 0.000 0.448 39 L N 4.347 125.594 121.223 0.039 0.000 2.221 39 L HA 0.296 4.636 4.340 -0.000 0.000 0.202 39 L C 0.395 177.349 176.870 0.141 0.000 1.074 39 L CA 0.718 55.622 54.840 0.107 0.000 0.795 39 L CB 0.092 42.196 42.059 0.074 0.000 0.960 39 L HN 0.542 nan 8.230 nan 0.000 0.458 40 E N -0.265 119.971 120.200 0.060 0.000 2.292 40 E HA 0.540 4.890 4.350 -0.000 0.000 0.272 40 E C -1.502 175.114 176.600 0.027 0.000 0.881 40 E CA -0.367 56.091 56.400 0.098 0.000 0.754 40 E CB 3.426 33.179 29.700 0.088 0.000 1.201 40 E HN -0.225 nan 8.360 nan 0.000 0.425 41 V N 2.580 122.554 119.914 0.101 0.000 2.823 41 V HA 0.466 4.585 4.120 -0.000 0.000 0.312 41 V C -0.653 175.525 176.094 0.140 0.000 1.072 41 V CA -0.845 61.504 62.300 0.083 0.000 0.937 41 V CB 2.184 34.043 31.823 0.059 0.000 1.013 41 V HN 0.606 nan 8.190 nan 0.000 0.430 42 N N 2.249 121.015 118.700 0.110 0.000 2.581 42 N HA 0.222 4.962 4.740 -0.000 0.000 0.279 42 N C 0.397 175.957 175.510 0.084 0.000 1.124 42 N CA -0.279 52.829 53.050 0.096 0.000 0.833 42 N CB 2.159 40.691 38.487 0.076 0.000 1.338 42 N HN 0.841 nan 8.380 nan 0.000 0.533 43 E N 3.265 123.514 120.200 0.081 0.000 2.274 43 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 43 E C 1.406 178.035 176.600 0.048 0.000 0.996 43 E CA 0.568 57.004 56.400 0.060 0.000 0.840 43 E CB 0.371 30.101 29.700 0.049 0.000 0.772 43 E HN 0.574 nan 8.360 nan 0.000 0.491 44 I N 0.883 121.482 120.570 0.048 0.000 2.233 44 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 44 I C 2.524 178.664 176.117 0.039 0.000 1.093 44 I CA 1.650 62.973 61.300 0.039 0.000 1.380 44 I CB -1.302 36.721 38.000 0.037 0.000 1.067 44 I HN 0.220 nan 8.210 nan 0.000 0.413 45 T N -3.207 111.374 114.554 0.046 0.000 3.060 45 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 45 T C 0.690 175.422 174.700 0.053 0.000 1.079 45 T CA -0.098 62.029 62.100 0.045 0.000 1.013 45 T CB -0.566 68.328 68.868 0.044 0.000 0.975 45 T HN 0.352 nan 8.240 nan 0.000 0.518 46 N N 1.702 120.438 118.700 0.060 0.000 2.727 46 N HA -0.134 4.606 4.740 -0.000 0.000 0.251 46 N C -1.211 174.349 175.510 0.083 0.000 1.040 46 N CA 0.391 53.483 53.050 0.070 0.000 0.712 46 N CB -0.655 37.869 38.487 0.062 0.000 0.912 46 N HN 0.694 nan 8.380 nan 0.000 0.545 47 E N 0.025 120.276 120.200 0.085 0.000 2.272 47 E HA 0.578 4.928 4.350 -0.000 0.000 0.269 47 E C -0.857 175.801 176.600 0.095 0.000 0.877 47 E CA -0.810 55.645 56.400 0.091 0.000 0.755 47 E CB 2.668 32.409 29.700 0.068 0.000 1.192 47 E HN -0.065 nan 8.360 nan 0.000 0.422 48 V N 1.978 121.966 119.914 0.123 0.000 2.735 48 V HA 0.278 4.397 4.120 -0.000 0.000 0.310 48 V C -0.859 175.318 176.094 0.137 0.000 1.061 48 V CA -0.743 61.615 62.300 0.096 0.000 0.913 48 V CB 2.144 34.003 31.823 0.060 0.000 1.005 48 V HN 0.660 nan 8.190 nan 0.000 0.428 49 D N 2.961 123.407 120.400 0.077 0.000 2.461 49 D HA 0.501 5.141 4.640 -0.000 0.000 0.240 49 D C -1.183 175.181 176.300 0.107 0.000 1.094 49 D CA 0.113 54.169 54.000 0.094 0.000 0.868 49 D CB 1.805 42.638 40.800 0.055 0.000 1.062 49 D HN 0.321 nan 8.370 nan 0.000 0.530 50 V N 3.546 123.598 119.914 0.230 0.000 3.001 50 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 50 V C -0.945 175.330 176.094 0.303 0.000 1.099 50 V CA -0.514 61.945 62.300 0.264 0.000 0.989 50 V CB 2.439 34.462 31.823 0.333 0.000 1.040 50 V HN 0.270 nan 8.190 nan 0.000 0.434 51 V N 5.487 125.550 119.914 0.248 0.000 2.555 51 V HA 0.754 4.874 4.120 -0.000 0.000 0.302 51 V C -0.674 175.514 176.094 0.156 0.000 1.038 51 V CA -0.378 61.973 62.300 0.084 0.000 0.887 51 V CB 1.355 33.185 31.823 0.012 0.000 0.991 51 V HN 0.898 nan 8.190 nan 0.000 0.434 52 F N 1.516 121.462 119.950 -0.008 0.000 2.773 52 F HA 0.733 5.260 4.527 -0.000 0.000 0.314 52 F C -2.089 173.738 175.800 0.044 0.000 1.160 52 F CA -1.534 56.369 58.000 -0.161 0.000 0.920 52 F CB 1.236 39.955 39.000 -0.469 0.000 1.323 52 F HN 0.321 nan 8.300 nan 0.000 0.457 53 W N 2.481 123.788 121.300 0.011 0.000 2.291 53 W HA 0.459 5.119 4.660 -0.000 0.000 0.312 53 W C -0.083 176.467 176.519 0.052 0.000 1.061 53 W CA -0.951 56.347 57.345 -0.077 0.000 1.296 53 W CB 1.392 30.769 29.460 -0.138 0.000 1.223 53 W HN 0.734 nan 8.180 nan 0.000 0.421 54 Q N 2.730 122.673 119.800 0.238 0.000 3.027 54 Q HA 0.026 4.366 4.340 -0.000 0.000 0.260 54 Q C 0.463 176.492 176.000 0.048 0.000 1.379 54 Q CA -0.099 55.825 55.803 0.203 0.000 1.038 54 Q CB 0.177 29.045 28.738 0.216 0.000 1.578 54 Q HN 0.443 nan 8.270 nan 0.000 0.571 55 Q N 1.989 121.837 119.800 0.080 0.000 2.257 55 Q HA 0.036 4.376 4.340 -0.000 0.000 0.273 55 Q C -1.042 175.007 176.000 0.081 0.000 1.153 55 Q CA 0.466 56.298 55.803 0.049 0.000 0.922 55 Q CB 0.468 29.260 28.738 0.090 0.000 1.242 55 Q HN 0.355 nan 8.270 nan 0.000 0.409 56 T N 3.313 117.934 114.554 0.111 0.000 2.885 56 T HA 0.577 4.926 4.350 -0.000 0.000 0.285 56 T C -0.726 174.131 174.700 0.263 0.000 1.019 56 T CA -0.550 61.696 62.100 0.243 0.000 1.010 56 T CB 1.907 71.004 68.868 0.383 0.000 1.022 56 T HN 0.476 nan 8.240 nan 0.000 0.466 57 T N 2.433 117.179 114.554 0.321 0.000 2.956 57 T HA 0.683 5.032 4.350 -0.000 0.000 0.312 57 T C -1.573 173.353 174.700 0.376 0.000 1.151 57 T CA -0.897 61.309 62.100 0.176 0.000 1.024 57 T CB 1.121 70.028 68.868 0.064 0.000 1.140 57 T HN 0.819 nan 8.240 nan 0.000 0.473 58 W N 0.501 121.864 121.300 0.105 0.000 2.895 58 W HA 0.798 5.458 4.660 0.000 0.000 0.377 58 W C -1.592 174.982 176.519 0.092 0.000 1.191 58 W CA -0.935 56.479 57.345 0.116 0.000 1.179 58 W CB 0.814 30.393 29.460 0.199 0.000 1.469 58 W HN 0.603 nan 8.180 nan 0.000 0.577 59 S N 1.088 116.947 115.700 0.265 0.000 2.532 59 S HA 0.397 4.867 4.470 -0.000 0.000 0.299 59 S C -1.898 172.820 174.600 0.197 0.000 1.105 59 S CA -0.419 57.841 58.200 0.100 0.000 1.018 59 S CB 0.979 64.213 63.200 0.057 0.000 1.021 59 S HN 0.484 nan 8.310 nan 0.000 0.483 60 D N 3.213 123.684 120.400 0.118 0.000 2.389 60 D HA 0.315 4.955 4.640 -0.000 0.000 0.256 60 D C 0.872 177.206 176.300 0.057 0.000 1.239 60 D CA -0.412 53.667 54.000 0.132 0.000 0.925 60 D CB 0.746 41.688 40.800 0.236 0.000 1.145 60 D HN 0.550 nan 8.370 nan 0.000 0.542 61 R N 0.479 120.995 120.500 0.027 0.000 2.241 61 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 61 R C 1.765 178.078 176.300 0.022 0.000 1.101 61 R CA 1.477 57.582 56.100 0.008 0.000 0.995 61 R CB 0.054 30.351 30.300 -0.005 0.000 0.870 61 R HN 0.431 nan 8.270 nan 0.000 0.463 62 T N -1.930 112.643 114.554 0.031 0.000 3.113 62 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 62 T C 1.588 176.324 174.700 0.061 0.000 1.143 62 T CA 0.599 62.721 62.100 0.036 0.000 1.090 62 T CB -0.006 68.877 68.868 0.025 0.000 0.922 62 T HN 0.160 nan 8.240 nan 0.000 0.521 63 L N 0.273 121.545 121.223 0.082 0.000 2.554 63 L HA 0.478 4.817 4.340 -0.000 0.000 0.225 63 L C 1.670 178.671 176.870 0.219 0.000 1.104 63 L CA -0.375 54.544 54.840 0.132 0.000 0.866 63 L CB -0.422 41.717 42.059 0.133 0.000 1.047 63 L HN 0.255 nan 8.230 nan 0.000 0.468 64 A N 0.908 123.793 122.820 0.109 0.000 2.483 64 A HA 0.245 4.565 4.320 -0.000 0.000 0.238 64 A C -0.853 176.827 177.584 0.160 0.000 1.070 64 A CA 0.134 52.188 52.037 0.029 0.000 0.770 64 A CB -0.181 18.785 19.000 -0.056 0.000 1.008 64 A HN 0.422 nan 8.150 nan 0.000 0.497 65 W N 1.553 122.814 121.300 -0.066 0.000 3.213 65 W HA 0.551 5.211 4.660 -0.000 0.000 0.318 65 W C -1.041 175.457 176.519 -0.035 0.000 1.248 65 W CA -1.170 56.129 57.345 -0.076 0.000 1.187 65 W CB 0.657 29.996 29.460 -0.202 0.000 1.403 65 W HN 0.590 nan 8.180 nan 0.000 0.556 66 N N 1.306 120.095 118.700 0.147 0.000 2.442 66 N HA 0.222 4.962 4.740 -0.000 0.000 0.265 66 N C 0.396 176.006 175.510 0.167 0.000 1.138 66 N CA 0.557 53.638 53.050 0.051 0.000 0.956 66 N CB 1.292 39.854 38.487 0.124 0.000 1.067 66 N HN 0.558 nan 8.380 nan 0.000 0.474 67 S N 0.934 116.598 115.700 -0.061 0.000 2.568 67 S HA 0.030 4.499 4.470 -0.000 0.000 0.232 67 S C 1.557 176.185 174.600 0.047 0.000 0.975 67 S CA 0.070 58.339 58.200 0.114 0.000 0.949 67 S CB -0.508 62.690 63.200 -0.004 0.000 0.829 67 S HN 0.539 nan 8.310 nan 0.000 0.479 68 S N 2.262 117.926 115.700 -0.061 0.000 2.369 68 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 68 S C 0.892 175.368 174.600 -0.208 0.000 1.043 68 S CA 1.071 59.140 58.200 -0.218 0.000 1.074 68 S CB -0.993 61.961 63.200 -0.411 0.000 0.962 68 S HN 0.738 nan 8.310 nan 0.000 0.433 69 H N 1.220 120.360 119.070 0.116 0.000 2.499 69 H HA 0.741 5.297 4.556 -0.000 0.000 0.262 69 H C -0.403 175.023 175.328 0.163 0.000 1.363 69 H CA -0.262 55.851 56.048 0.109 0.000 1.072 69 H CB -0.277 29.533 29.762 0.080 0.000 1.602 69 H HN 0.278 nan 8.280 nan 0.000 0.526 70 S N 0.459 116.310 115.700 0.252 0.000 2.615 70 S HA 0.299 4.769 4.470 -0.000 0.000 0.268 70 S C -2.760 171.995 174.600 0.257 0.000 1.146 70 S CA -1.009 57.360 58.200 0.283 0.000 0.818 70 S CB 2.032 65.479 63.200 0.412 0.000 1.111 70 S HN 0.073 nan 8.310 nan 0.000 0.465 71 P HA 0.190 nan 4.420 nan 0.000 0.268 71 P C -0.188 177.334 177.300 0.370 0.000 1.205 71 P CA 0.108 63.345 63.100 0.228 0.000 0.771 71 P CB 0.359 32.150 31.700 0.152 0.000 0.858 72 D N 1.197 121.730 120.400 0.223 0.000 2.271 72 D HA -0.021 4.618 4.640 -0.000 0.000 0.206 72 D C 0.453 176.875 176.300 0.204 0.000 0.967 72 D CA 1.192 55.265 54.000 0.121 0.000 0.867 72 D CB 0.533 41.334 40.800 0.001 0.000 0.960 72 D HN 0.508 nan 8.370 nan 0.000 0.509 73 Q N 0.039 119.995 119.800 0.259 0.000 2.421 73 Q HA 0.533 4.873 4.340 -0.000 0.000 0.280 73 Q C -1.029 175.082 176.000 0.185 0.000 1.085 73 Q CA -0.834 55.112 55.803 0.238 0.000 0.807 73 Q CB 3.672 32.467 28.738 0.095 0.000 1.405 73 Q HN -0.073 nan 8.270 nan 0.000 0.419 74 V N -2.309 117.686 119.914 0.135 0.000 3.147 74 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 74 V C -0.835 175.265 176.094 0.009 0.000 1.209 74 V CA -0.859 61.456 62.300 0.024 0.000 1.023 74 V CB 2.149 33.925 31.823 -0.078 0.000 1.059 74 V HN 0.655 nan 8.190 nan 0.000 0.435 75 S N 1.538 117.230 115.700 -0.015 0.000 2.438 75 S HA 0.733 5.203 4.470 -0.000 0.000 0.293 75 S C -0.321 174.262 174.600 -0.029 0.000 1.141 75 S CA -0.422 57.767 58.200 -0.018 0.000 1.080 75 S CB 1.109 64.297 63.200 -0.019 0.000 0.978 75 S HN 0.763 nan 8.310 nan 0.000 0.479 76 V N 6.263 126.159 119.914 -0.030 0.000 2.555 76 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 76 V C -2.401 173.665 176.094 -0.046 0.000 1.038 76 V CA -2.376 59.901 62.300 -0.038 0.000 0.887 76 V CB 1.676 33.480 31.823 -0.032 0.000 0.991 76 V HN 0.569 nan 8.190 nan 0.000 0.434 77 P HA 0.197 nan 4.420 nan 0.000 0.271 77 P C 1.002 178.249 177.300 -0.090 0.000 1.216 77 P CA -0.228 62.836 63.100 -0.060 0.000 0.771 77 P CB 0.539 32.212 31.700 -0.045 0.000 0.864 78 I N 2.104 122.584 120.570 -0.151 0.000 2.315 78 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 78 I C 1.906 177.937 176.117 -0.143 0.000 1.125 78 I CA 2.076 63.237 61.300 -0.232 0.000 1.392 78 I CB -1.672 36.100 38.000 -0.380 0.000 1.065 78 I HN 0.359 nan 8.210 nan 0.000 0.424 79 S N -0.941 114.700 115.700 -0.099 0.000 2.507 79 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 79 S C 1.743 176.319 174.600 -0.039 0.000 0.988 79 S CA 0.892 59.053 58.200 -0.066 0.000 0.944 79 S CB -0.293 62.876 63.200 -0.051 0.000 0.762 79 S HN 0.345 nan 8.310 nan 0.000 0.526 80 S N 0.658 116.338 115.700 -0.033 0.000 2.540 80 S HA 0.466 4.935 4.470 -0.000 0.000 0.218 80 S C 0.191 174.804 174.600 0.021 0.000 0.977 80 S CA -0.359 57.835 58.200 -0.012 0.000 0.918 80 S CB -0.075 63.112 63.200 -0.023 0.000 0.806 80 S HN 0.403 nan 8.310 nan 0.000 0.496 81 L N -0.387 120.857 121.223 0.035 0.000 2.301 81 L HA 0.601 4.941 4.340 -0.000 0.000 0.264 81 L C -0.724 176.234 176.870 0.147 0.000 1.016 81 L CA -1.107 53.807 54.840 0.123 0.000 0.821 81 L CB 1.106 43.257 42.059 0.153 0.000 1.346 81 L HN 0.295 nan 8.230 nan 0.000 0.429 82 W N 1.644 122.993 121.300 0.081 0.000 2.261 82 W HA 0.601 5.261 4.660 0.000 0.000 0.323 82 W C -1.295 175.213 176.519 -0.017 0.000 1.243 82 W CA -0.229 57.125 57.345 0.016 0.000 1.210 82 W CB 0.949 30.411 29.460 0.003 0.000 1.149 82 W HN 0.080 nan 8.180 nan 0.000 0.562 83 V N 7.460 126.634 119.914 -1.233 0.000 2.789 83 V HA 0.357 4.477 4.120 -0.000 0.000 0.311 83 V C -2.017 172.926 176.094 -1.918 0.000 1.073 83 V CA -2.285 59.211 62.300 -1.341 0.000 0.921 83 V CB 2.081 33.540 31.823 -0.606 0.000 1.009 83 V HN 0.469 nan 8.190 nan 0.000 0.426 84 P HA 0.079 nan 4.420 nan 0.000 0.264 84 P C -0.463 176.557 177.300 -0.467 0.000 1.193 84 P CA -0.012 62.503 63.100 -0.975 0.000 0.763 84 P CB 0.252 31.595 31.700 -0.596 0.000 0.810 85 D N 4.453 124.740 120.400 -0.188 0.000 2.934 85 D HA 0.023 4.663 4.640 -0.000 0.000 0.237 85 D C 0.031 176.367 176.300 0.061 0.000 1.158 85 D CA 0.025 54.002 54.000 -0.039 0.000 0.971 85 D CB -0.474 40.379 40.800 0.090 0.000 1.123 85 D HN 0.260 nan 8.370 nan 0.000 0.467 86 L N 0.313 121.541 121.223 0.008 0.000 2.467 86 L HA 0.433 4.773 4.340 -0.000 0.000 0.270 86 L C 0.595 177.501 176.870 0.060 0.000 1.205 86 L CA -0.278 54.597 54.840 0.058 0.000 0.828 86 L CB 0.712 42.788 42.059 0.029 0.000 1.101 86 L HN 0.287 nan 8.230 nan 0.000 0.479 87 A N 1.846 124.720 122.820 0.090 0.000 2.517 87 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 87 A C -0.715 176.899 177.584 0.051 0.000 1.050 87 A CA -0.507 51.572 52.037 0.069 0.000 0.694 87 A CB 1.533 20.592 19.000 0.098 0.000 1.277 87 A HN 0.727 nan 8.150 nan 0.000 0.400 88 A N 1.686 124.557 122.820 0.085 0.000 2.343 88 A HA 0.530 4.850 4.320 -0.000 0.000 0.305 88 A C 0.369 178.101 177.584 0.248 0.000 1.308 88 A CA -0.379 51.741 52.037 0.139 0.000 0.949 88 A CB -0.498 18.718 19.000 0.360 0.000 1.148 88 A HN 0.841 nan 8.150 nan 0.000 0.545 89 Y N 2.145 122.569 120.300 0.208 0.000 2.181 89 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 89 Y C 1.969 177.974 175.900 0.175 0.000 1.179 89 Y CA 1.962 60.188 58.100 0.210 0.000 1.179 89 Y CB -0.383 38.189 38.460 0.188 0.000 0.973 89 Y HN 0.834 nan 8.280 nan 0.000 0.519 90 N N -0.167 118.751 118.700 0.365 0.000 2.273 90 N HA 0.282 5.022 4.740 -0.000 0.000 0.231 90 N C -0.029 175.651 175.510 0.283 0.000 1.134 90 N CA 0.338 53.564 53.050 0.292 0.000 0.856 90 N CB -0.133 38.518 38.487 0.273 0.000 1.068 90 N HN 0.076 nan 8.380 nan 0.000 0.510 91 A N 0.645 123.574 122.820 0.183 0.000 2.440 91 A HA 0.328 4.648 4.320 -0.000 0.000 0.251 91 A C 0.961 178.468 177.584 -0.129 0.000 1.089 91 A CA -0.403 51.534 52.037 -0.166 0.000 0.779 91 A CB 0.185 19.065 19.000 -0.200 0.000 1.022 91 A HN 0.393 nan 8.150 nan 0.000 0.492 92 I N 1.101 121.549 120.570 -0.204 0.000 3.968 92 I HA 0.033 4.203 4.170 -0.000 0.000 0.328 92 I C 0.678 176.721 176.117 -0.123 0.000 1.290 92 I CA 0.806 62.042 61.300 -0.106 0.000 1.163 92 I CB 0.143 38.107 38.000 -0.060 0.000 1.024 92 I HN 0.795 nan 8.210 nan 0.000 0.413 93 S N 0.013 115.601 115.700 -0.186 0.000 2.651 93 S HA 0.469 4.938 4.470 -0.000 0.000 0.279 93 S C -0.639 173.861 174.600 -0.167 0.000 1.148 93 S CA -0.999 57.111 58.200 -0.149 0.000 0.837 93 S CB 1.938 65.055 63.200 -0.139 0.000 1.138 93 S HN 0.108 nan 8.310 nan 0.000 0.478 94 K N -0.429 119.894 120.400 -0.129 0.000 2.107 94 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 94 K C -2.964 173.566 176.600 -0.116 0.000 1.012 94 K CA -1.785 54.428 56.287 -0.124 0.000 0.920 94 K CB -0.766 31.670 32.500 -0.106 0.000 1.033 94 K HN 0.270 nan 8.250 nan 0.000 0.478 95 P HA 0.009 nan 4.420 nan 0.000 0.271 95 P C -1.160 176.090 177.300 -0.083 0.000 1.226 95 P CA 0.001 63.051 63.100 -0.084 0.000 0.765 95 P CB 0.516 32.184 31.700 -0.052 0.000 0.835 96 E N 3.372 123.515 120.200 -0.094 0.000 2.042 96 E HA 0.216 4.566 4.350 -0.000 0.000 0.260 96 E C -0.851 175.694 176.600 -0.091 0.000 0.975 96 E CA -0.658 55.695 56.400 -0.079 0.000 0.799 96 E CB 0.269 29.927 29.700 -0.071 0.000 1.131 96 E HN 0.111 nan 8.360 nan 0.000 0.423 97 V N 6.882 126.752 119.914 -0.074 0.000 2.446 97 V HA -0.030 4.090 4.120 -0.000 0.000 0.276 97 V C 1.255 177.310 176.094 -0.065 0.000 1.030 97 V CA 0.338 62.593 62.300 -0.076 0.000 1.033 97 V CB 0.580 32.383 31.823 -0.034 0.000 0.993 97 V HN 0.804 nan 8.190 nan 0.000 0.477 98 L N 4.133 125.309 121.223 -0.079 0.000 2.509 98 L HA 0.122 4.462 4.340 -0.000 0.000 0.222 98 L C 1.166 178.004 176.870 -0.053 0.000 1.123 98 L CA 0.367 55.172 54.840 -0.057 0.000 0.856 98 L CB -0.272 41.757 42.059 -0.050 0.000 0.985 98 L HN 0.842 nan 8.230 nan 0.000 0.456 99 T N -3.848 110.665 114.554 -0.068 0.000 2.930 99 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 99 T C -2.646 172.032 174.700 -0.037 0.000 1.052 99 T CA -2.177 59.882 62.100 -0.070 0.000 1.017 99 T CB 1.449 70.240 68.868 -0.129 0.000 1.137 99 T HN -0.296 nan 8.240 nan 0.000 0.511 100 P HA 0.126 nan 4.420 nan 0.000 0.264 100 P C -0.427 176.896 177.300 0.038 0.000 1.183 100 P CA 0.044 63.140 63.100 -0.007 0.000 0.763 100 P CB 0.150 31.839 31.700 -0.019 0.000 0.807 101 Q N 2.232 122.061 119.800 0.049 0.000 3.247 101 Q HA 0.228 4.568 4.340 -0.000 0.000 0.326 101 Q C -0.430 175.589 176.000 0.031 0.000 1.402 101 Q CA -0.037 55.828 55.803 0.103 0.000 0.994 101 Q CB -0.322 28.445 28.738 0.049 0.000 1.647 101 Q HN 0.405 nan 8.270 nan 0.000 0.523 102 L N 0.137 121.407 121.223 0.078 0.000 2.334 102 L HA 0.822 5.162 4.340 -0.000 0.000 0.273 102 L C -0.187 176.729 176.870 0.078 0.000 1.013 102 L CA -0.988 53.863 54.840 0.019 0.000 0.816 102 L CB 1.625 43.688 42.059 0.006 0.000 1.278 102 L HN 0.235 nan 8.230 nan 0.000 0.431 103 A N 2.062 124.883 122.820 0.001 0.000 2.313 103 A HA 0.873 5.193 4.320 -0.000 0.000 0.323 103 A C -0.931 176.651 177.584 -0.004 0.000 1.133 103 A CA -0.623 51.434 52.037 0.035 0.000 0.847 103 A CB 1.674 20.641 19.000 -0.056 0.000 1.308 103 A HN 0.651 nan 8.150 nan 0.000 0.475 104 R N -0.099 120.387 120.500 -0.023 0.000 2.387 104 R HA 0.595 4.935 4.340 -0.000 0.000 0.314 104 R C -1.780 174.492 176.300 -0.047 0.000 0.958 104 R CA -0.188 55.895 56.100 -0.028 0.000 0.846 104 R CB 1.274 31.554 30.300 -0.034 0.000 1.147 104 R HN 0.461 nan 8.270 nan 0.000 0.447 105 V N 5.320 125.240 119.914 0.011 0.000 2.409 105 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 105 V C -0.349 175.824 176.094 0.131 0.000 1.020 105 V CA -0.941 61.387 62.300 0.046 0.000 0.848 105 V CB 1.787 33.677 31.823 0.112 0.000 0.990 105 V HN 0.508 nan 8.190 nan 0.000 0.430 106 V N 3.857 123.768 119.914 -0.006 0.000 2.567 106 V HA 0.193 4.312 4.120 -0.000 0.000 0.289 106 V C 1.563 177.409 176.094 -0.413 0.000 1.049 106 V CA 0.325 62.553 62.300 -0.119 0.000 0.969 106 V CB 1.575 33.311 31.823 -0.145 0.000 0.995 106 V HN 1.085 nan 8.190 nan 0.000 0.471 107 S N 2.086 117.209 115.700 -0.963 0.000 2.444 107 S HA -0.244 4.226 4.470 -0.000 0.000 0.244 107 S C 1.179 175.232 174.600 -0.911 0.000 1.025 107 S CA 1.622 58.665 58.200 -1.928 0.000 0.995 107 S CB -0.504 61.588 63.200 -1.846 0.000 0.781 107 S HN 0.975 nan 8.310 nan 0.000 0.496 108 D N 0.456 120.558 120.400 -0.496 0.000 2.328 108 D HA 0.211 4.851 4.640 -0.000 0.000 0.226 108 D C 1.318 177.507 176.300 -0.185 0.000 1.066 108 D CA 0.587 54.413 54.000 -0.290 0.000 0.861 108 D CB -0.535 40.140 40.800 -0.208 0.000 0.912 108 D HN 0.623 nan 8.370 nan 0.000 0.521 109 G N 0.523 109.220 108.800 -0.173 0.000 2.157 109 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.239 109 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.239 109 G C 0.006 174.849 174.900 -0.095 0.000 0.982 109 G CA 0.113 45.169 45.100 -0.074 0.000 0.650 109 G HN 0.493 nan 8.290 nan 0.000 0.527 110 E N 0.287 120.406 120.200 -0.135 0.000 2.338 110 E HA 0.552 4.902 4.350 -0.000 0.000 0.272 110 E C 0.139 176.594 176.600 -0.241 0.000 1.029 110 E CA -0.242 56.057 56.400 -0.168 0.000 0.872 110 E CB 1.241 30.859 29.700 -0.137 0.000 1.015 110 E HN 0.353 nan 8.360 nan 0.000 0.417 111 V N 5.527 125.172 119.914 -0.448 0.000 2.495 111 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 111 V C -0.978 174.731 176.094 -0.643 0.000 1.031 111 V CA -0.987 60.932 62.300 -0.635 0.000 0.871 111 V CB 1.453 32.590 31.823 -1.142 0.000 0.988 111 V HN 0.484 nan 8.190 nan 0.000 0.432 112 L N 5.194 126.196 121.223 -0.369 0.000 2.372 112 L HA 0.521 4.861 4.340 -0.000 0.000 0.274 112 L C -1.074 175.767 176.870 -0.049 0.000 0.988 112 L CA -0.619 54.101 54.840 -0.200 0.000 0.833 112 L CB 1.000 42.991 42.059 -0.113 0.000 1.236 112 L HN 0.737 nan 8.230 nan 0.000 0.410 113 Y N 4.794 125.025 120.300 -0.115 0.000 2.326 113 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 113 Y C -0.597 175.305 175.900 0.002 0.000 0.973 113 Y CA -1.267 56.825 58.100 -0.013 0.000 1.162 113 Y CB 1.921 40.466 38.460 0.142 0.000 1.147 113 Y HN 0.661 nan 8.280 nan 0.000 0.456 114 M N 10.814 130.218 119.600 -0.328 0.000 1.986 114 M HA 0.397 4.877 4.480 -0.000 0.000 0.247 114 M C -3.092 172.870 176.300 -0.563 0.000 0.851 114 M CA -1.636 53.418 55.300 -0.410 0.000 0.785 114 M CB 0.919 33.341 32.600 -0.297 0.000 1.554 114 M HN 0.403 nan 8.290 nan 0.000 0.361 115 P HA 0.220 nan 4.420 nan 0.000 0.281 115 P C -0.895 176.203 177.300 -0.336 0.000 1.249 115 P CA -0.269 62.522 63.100 -0.515 0.000 0.810 115 P CB 1.604 32.964 31.700 -0.568 0.000 1.008 116 S N 2.012 117.560 115.700 -0.254 0.000 2.452 116 S HA 0.465 4.935 4.470 -0.000 0.000 0.284 116 S C -0.162 174.315 174.600 -0.206 0.000 1.171 116 S CA -0.671 57.474 58.200 -0.092 0.000 1.064 116 S CB -0.793 62.424 63.200 0.028 0.000 0.967 116 S HN 0.250 nan 8.310 nan 0.000 0.484 117 I N 4.690 125.004 120.570 -0.427 0.000 2.474 117 I HA 0.499 4.669 4.170 -0.000 0.000 0.294 117 I C 0.156 175.962 176.117 -0.519 0.000 1.005 117 I CA -0.766 60.221 61.300 -0.522 0.000 1.113 117 I CB 1.900 39.498 38.000 -0.670 0.000 1.289 117 I HN 0.511 nan 8.210 nan 0.000 0.436 118 R N 5.847 126.199 120.500 -0.247 0.000 2.338 118 R HA 0.594 4.934 4.340 -0.000 0.000 0.317 118 R C -1.087 175.168 176.300 -0.075 0.000 0.968 118 R CA -0.324 55.707 56.100 -0.114 0.000 0.849 118 R CB 1.441 31.704 30.300 -0.061 0.000 1.128 118 R HN 0.755 nan 8.270 nan 0.000 0.448 119 Q N 3.121 122.937 119.800 0.026 0.000 2.527 119 Q HA 0.321 4.660 4.340 -0.000 0.000 0.280 119 Q C -1.426 174.469 176.000 -0.175 0.000 0.977 119 Q CA -0.899 54.842 55.803 -0.103 0.000 0.837 119 Q CB 1.739 30.396 28.738 -0.135 0.000 1.454 119 Q HN 0.581 nan 8.270 nan 0.000 0.387 120 R N 1.715 122.011 120.500 -0.340 0.000 2.486 120 R HA 0.591 4.931 4.340 -0.000 0.000 0.286 120 R C -0.999 174.987 176.300 -0.524 0.000 0.999 120 R CA -0.206 55.753 56.100 -0.234 0.000 0.993 120 R CB 0.861 31.098 30.300 -0.106 0.000 1.084 120 R HN 0.389 nan 8.270 nan 0.000 0.487 121 F N -0.892 119.090 119.950 0.053 0.000 2.603 121 F HA 0.276 4.802 4.527 -0.000 0.000 0.317 121 F C 0.366 176.194 175.800 0.046 0.000 1.066 121 F CA -0.878 57.154 58.000 0.053 0.000 0.941 121 F CB 2.062 41.095 39.000 0.055 0.000 1.291 121 F HN 0.259 nan 8.300 nan 0.000 0.472 122 S N 1.794 117.645 115.700 0.252 0.000 2.461 122 S HA 0.751 5.221 4.470 -0.000 0.000 0.322 122 S C -0.705 173.991 174.600 0.159 0.000 1.063 122 S CA -0.341 57.955 58.200 0.161 0.000 1.120 122 S CB -0.410 62.861 63.200 0.117 0.000 0.968 122 S HN 0.842 nan 8.310 nan 0.000 0.467 123 c N 2.280 120.958 118.600 0.130 0.000 3.316 123 c HA 0.611 5.181 4.570 -0.000 0.000 0.360 123 c C -0.696 173.443 174.090 0.082 0.000 1.560 123 c CA -0.994 55.394 56.329 0.099 0.000 1.229 123 c CB 0.614 43.172 42.510 0.080 0.000 1.823 123 c HN 0.598 nan 8.230 nan 0.000 0.440 124 D N 0.824 121.263 120.400 0.065 0.000 2.344 124 D HA 0.330 4.969 4.640 -0.000 0.000 0.253 124 D C 0.861 177.195 176.300 0.058 0.000 1.255 124 D CA 0.326 54.356 54.000 0.050 0.000 0.894 124 D CB 1.279 42.096 40.800 0.029 0.000 1.067 124 D HN 0.451 nan 8.370 nan 0.000 0.492 125 V N 2.546 122.493 119.914 0.056 0.000 3.307 125 V HA -0.063 4.057 4.120 -0.000 0.000 0.253 125 V C 1.070 177.155 176.094 -0.014 0.000 1.149 125 V CA 0.362 62.694 62.300 0.053 0.000 1.112 125 V CB -0.287 31.588 31.823 0.086 0.000 0.777 125 V HN 0.641 nan 8.190 nan 0.000 0.464 126 S N 1.503 117.199 115.700 -0.007 0.000 2.626 126 S HA 0.311 4.781 4.470 -0.000 0.000 0.303 126 S C 1.272 175.835 174.600 -0.061 0.000 1.256 126 S CA 0.547 58.734 58.200 -0.023 0.000 1.069 126 S CB 0.293 63.487 63.200 -0.010 0.000 0.807 126 S HN 1.324 nan 8.310 nan 0.000 0.500 127 G N 1.687 110.447 108.800 -0.067 0.000 2.179 127 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 127 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 127 G C 0.605 175.414 174.900 -0.151 0.000 0.990 127 G CA -0.035 45.008 45.100 -0.095 0.000 0.646 127 G HN 0.990 nan 8.290 nan 0.000 0.517 128 V N 0.907 120.716 119.914 -0.174 0.000 2.278 128 V HA -0.127 3.993 4.120 -0.000 0.000 0.251 128 V C 1.663 177.690 176.094 -0.112 0.000 1.062 128 V CA 2.465 64.621 62.300 -0.240 0.000 1.038 128 V CB -0.203 31.575 31.823 -0.074 0.000 0.646 128 V HN 0.487 nan 8.190 nan 0.000 0.447 129 D N 0.341 120.714 120.400 -0.045 0.000 2.896 129 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 129 D C -0.130 176.143 176.300 -0.045 0.000 1.193 129 D CA 0.323 54.305 54.000 -0.030 0.000 0.983 129 D CB -0.085 40.711 40.800 -0.007 0.000 1.074 129 D HN 0.373 nan 8.370 nan 0.000 0.496 130 T N 0.076 114.590 114.554 -0.066 0.000 2.843 130 T HA 0.146 4.496 4.350 -0.000 0.000 0.302 130 T C 1.049 175.710 174.700 -0.065 0.000 1.232 130 T CA -0.581 61.482 62.100 -0.061 0.000 1.009 130 T CB 2.309 71.136 68.868 -0.068 0.000 1.254 130 T HN -0.082 nan 8.240 nan 0.000 0.504 131 E N 1.090 121.259 120.200 -0.052 0.000 2.072 131 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 131 E C 2.248 178.813 176.600 -0.058 0.000 0.985 131 E CA 1.557 57.928 56.400 -0.048 0.000 0.801 131 E CB -0.196 29.482 29.700 -0.037 0.000 0.750 131 E HN 0.659 nan 8.360 nan 0.000 0.452 132 S N -0.280 115.383 115.700 -0.061 0.000 2.527 132 S HA 0.128 4.597 4.470 -0.000 0.000 0.222 132 S C 1.281 175.822 174.600 -0.099 0.000 0.985 132 S CA 0.673 58.832 58.200 -0.067 0.000 0.921 132 S CB -0.182 62.984 63.200 -0.056 0.000 0.772 132 S HN 0.344 nan 8.310 nan 0.000 0.529 133 G N 1.376 110.102 108.800 -0.123 0.000 2.682 133 G HA2 0.110 4.070 3.960 -0.000 0.000 0.256 133 G HA3 0.110 4.070 3.960 -0.000 0.000 0.256 133 G C 0.009 174.768 174.900 -0.236 0.000 1.333 133 G CA -0.298 44.678 45.100 -0.206 0.000 0.904 133 G HN 1.473 nan 8.290 nan 0.000 0.569 134 A N -1.638 120.938 122.820 -0.407 0.000 2.299 134 A HA 0.885 5.205 4.320 -0.000 0.000 0.332 134 A C 0.206 177.674 177.584 -0.193 0.000 1.131 134 A CA 0.580 52.428 52.037 -0.315 0.000 0.844 134 A CB 1.553 20.323 19.000 -0.383 0.000 1.251 134 A HN 1.521 nan 8.150 nan 0.000 0.486 135 T N 0.994 115.513 114.554 -0.058 0.000 2.934 135 T HA 0.335 4.685 4.350 -0.000 0.000 0.328 135 T C -0.861 173.863 174.700 0.041 0.000 1.068 135 T CA -0.177 61.926 62.100 0.005 0.000 1.018 135 T CB 0.334 69.191 68.868 -0.018 0.000 1.009 135 T HN 0.794 nan 8.240 nan 0.000 0.471 136 c N 5.779 124.430 118.600 0.085 0.000 2.265 136 c HA 0.595 5.165 4.570 -0.000 0.000 0.332 136 c C 0.271 174.332 174.090 -0.048 0.000 1.248 136 c CA -0.765 55.587 56.329 0.038 0.000 1.727 136 c CB -0.977 41.564 42.510 0.052 0.000 2.348 136 c HN 0.844 nan 8.230 nan 0.000 0.519 137 R N 5.305 125.788 120.500 -0.028 0.000 2.346 137 R HA 0.696 5.036 4.340 -0.000 0.000 0.311 137 R C -0.915 175.349 176.300 -0.059 0.000 0.983 137 R CA -0.265 55.812 56.100 -0.039 0.000 0.880 137 R CB 1.235 31.537 30.300 0.003 0.000 1.100 137 R HN 0.700 nan 8.270 nan 0.000 0.453 138 I N 2.996 123.497 120.570 -0.115 0.000 2.418 138 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 138 I C -0.360 175.704 176.117 -0.088 0.000 1.008 138 I CA -0.685 60.518 61.300 -0.161 0.000 1.104 138 I CB 1.758 39.485 38.000 -0.455 0.000 1.264 138 I HN 0.342 nan 8.210 nan 0.000 0.438 139 K N 8.025 128.420 120.400 -0.008 0.000 2.265 139 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 139 K C -0.785 175.628 176.600 -0.312 0.000 0.994 139 K CA -0.573 55.680 56.287 -0.056 0.000 0.860 139 K CB 2.254 34.843 32.500 0.149 0.000 1.099 139 K HN 0.600 nan 8.250 nan 0.000 0.448 140 I N -1.191 119.168 120.570 -0.352 0.000 2.533 140 I HA 0.791 4.961 4.170 -0.000 0.000 0.290 140 I C -0.543 175.367 176.117 -0.346 0.000 1.056 140 I CA -0.568 60.476 61.300 -0.426 0.000 1.057 140 I CB 2.225 40.131 38.000 -0.156 0.000 1.240 140 I HN 0.662 nan 8.210 nan 0.000 0.423 141 G N 2.810 111.395 108.800 -0.358 0.000 2.649 141 G HA2 0.403 4.363 3.960 -0.000 0.000 0.290 141 G HA3 0.403 4.363 3.960 -0.000 0.000 0.290 141 G C -1.362 173.652 174.900 0.190 0.000 1.426 141 G CA -0.686 44.412 45.100 -0.003 0.000 0.794 141 G HN 0.778 nan 8.290 nan 0.000 0.483 142 S N -0.634 115.224 115.700 0.263 0.000 2.558 142 S HA 0.025 4.495 4.470 -0.000 0.000 0.288 142 S C 0.893 175.727 174.600 0.390 0.000 1.318 142 S CA 0.022 58.414 58.200 0.320 0.000 1.056 142 S CB 0.231 63.642 63.200 0.351 0.000 0.853 142 S HN 0.575 nan 8.310 nan 0.000 0.505 143 W N 3.407 124.782 121.300 0.125 0.000 2.576 143 W HA -0.024 4.636 4.660 0.000 0.000 0.275 143 W C 1.539 178.033 176.519 -0.042 0.000 1.241 143 W CA 1.231 58.596 57.345 0.033 0.000 1.328 143 W CB -0.208 29.256 29.460 0.006 0.000 1.092 143 W HN 0.932 nan 8.180 nan 0.000 0.586 144 T N -3.838 110.768 114.554 0.087 0.000 2.975 144 T HA 0.164 4.514 4.350 -0.000 0.000 0.257 144 T C -0.349 174.293 174.700 -0.096 0.000 1.003 144 T CA -0.009 62.037 62.100 -0.091 0.000 0.932 144 T CB -0.125 68.645 68.868 -0.164 0.000 1.087 144 T HN -0.075 nan 8.240 nan 0.000 0.512 145 H N 2.784 121.978 119.070 0.207 0.000 2.488 145 H HA 0.445 5.001 4.556 -0.000 0.000 0.322 145 H C 0.570 175.933 175.328 0.058 0.000 1.078 145 H CA -0.913 55.164 56.048 0.048 0.000 1.260 145 H CB 0.727 30.512 29.762 0.039 0.000 1.425 145 H HN 0.450 nan 8.280 nan 0.000 0.471 146 H N 0.145 119.215 119.070 -0.001 0.000 2.509 146 H HA 0.087 4.643 4.556 -0.000 0.000 0.360 146 H C 0.905 176.148 175.328 -0.142 0.000 1.398 146 H CA -0.075 55.699 56.048 -0.457 0.000 1.429 146 H CB 0.819 30.162 29.762 -0.697 0.000 1.611 146 H HN 0.689 nan 8.280 nan 0.000 0.606 147 S N 0.428 116.170 115.700 0.070 0.000 2.420 147 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 147 S C 1.717 176.389 174.600 0.120 0.000 1.023 147 S CA 1.296 59.545 58.200 0.081 0.000 0.991 147 S CB -0.463 62.749 63.200 0.019 0.000 0.792 147 S HN 0.648 nan 8.310 nan 0.000 0.488 148 R N 1.037 121.694 120.500 0.261 0.000 2.236 148 R HA 0.140 4.480 4.340 -0.000 0.000 0.208 148 R C 2.046 178.418 176.300 0.121 0.000 1.036 148 R CA 1.254 57.463 56.100 0.181 0.000 1.001 148 R CB -0.083 30.326 30.300 0.181 0.000 0.896 148 R HN 0.668 nan 8.270 nan 0.000 0.464 149 E N -0.214 120.034 120.200 0.080 0.000 2.228 149 E HA 0.202 4.552 4.350 -0.000 0.000 0.197 149 E C 0.307 176.859 176.600 -0.080 0.000 0.909 149 E CA 0.314 56.677 56.400 -0.061 0.000 0.911 149 E CB 0.784 30.402 29.700 -0.137 0.000 0.887 149 E HN 0.070 nan 8.360 nan 0.000 0.481 150 I N 1.524 122.096 120.570 0.003 0.000 2.545 150 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 150 I C -0.880 175.291 176.117 0.089 0.000 1.040 150 I CA -0.780 60.546 61.300 0.044 0.000 1.068 150 I CB 2.190 40.257 38.000 0.110 0.000 1.251 150 I HN -0.022 nan 8.210 nan 0.000 0.424 151 S N 5.616 121.367 115.700 0.086 0.000 2.557 151 S HA 0.765 5.235 4.470 -0.000 0.000 0.291 151 S C -0.702 173.960 174.600 0.103 0.000 1.116 151 S CA -0.713 57.542 58.200 0.092 0.000 0.992 151 S CB 1.774 65.016 63.200 0.070 0.000 1.028 151 S HN 0.478 nan 8.310 nan 0.000 0.484 152 V N -0.476 119.501 119.914 0.106 0.000 2.547 152 V HA 0.803 4.923 4.120 -0.000 0.000 0.299 152 V C -1.117 175.028 176.094 0.085 0.000 1.040 152 V CA -0.516 61.845 62.300 0.102 0.000 0.913 152 V CB 1.510 33.392 31.823 0.098 0.000 0.992 152 V HN 0.964 nan 8.190 nan 0.000 0.449 153 D N 3.661 124.109 120.400 0.081 0.000 2.857 153 D HA 0.491 5.131 4.640 -0.000 0.000 0.227 153 D C -2.968 173.369 176.300 0.061 0.000 1.192 153 D CA -1.005 53.035 54.000 0.067 0.000 0.857 153 D CB 2.991 43.830 40.800 0.065 0.000 1.645 153 D HN 0.382 nan 8.370 nan 0.000 0.482 154 P HA 0.224 nan 4.420 nan 0.000 0.286 154 P C 0.015 177.343 177.300 0.048 0.000 1.293 154 P CA 0.096 63.222 63.100 0.044 0.000 0.770 154 P CB 0.754 32.475 31.700 0.035 0.000 1.206 155 T N -5.409 109.173 114.554 0.047 0.000 2.572 155 T HA 0.269 4.619 4.350 -0.000 0.000 0.274 155 T C -0.549 174.178 174.700 0.046 0.000 0.949 155 T CA -0.641 61.489 62.100 0.049 0.000 1.126 155 T CB -0.767 68.136 68.868 0.058 0.000 1.478 155 T HN 0.171 nan 8.240 nan 0.000 0.492 156 T N 2.145 116.729 114.554 0.050 0.000 2.341 156 T HA -0.034 4.316 4.350 -0.000 0.000 0.216 156 T C 0.907 175.634 174.700 0.046 0.000 1.109 156 T CA 0.900 63.029 62.100 0.049 0.000 1.555 156 T CB -0.560 68.345 68.868 0.061 0.000 1.075 156 T HN 0.630 nan 8.240 nan 0.000 0.466 157 E N 2.127 122.348 120.200 0.034 0.000 2.442 157 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 157 E C 1.782 178.395 176.600 0.022 0.000 1.030 157 E CA -0.116 56.301 56.400 0.028 0.000 0.869 157 E CB 0.179 29.891 29.700 0.021 0.000 0.857 157 E HN 0.512 nan 8.360 nan 0.000 0.505 158 N N 1.753 120.466 118.700 0.023 0.000 2.030 158 N HA -0.111 4.629 4.740 -0.000 0.000 0.194 158 N C 0.489 176.005 175.510 0.011 0.000 1.074 158 N CA 1.208 54.267 53.050 0.015 0.000 0.860 158 N CB -0.869 37.628 38.487 0.016 0.000 1.055 158 N HN 0.057 nan 8.380 nan 0.000 0.429 159 S N 1.761 117.471 115.700 0.018 0.000 4.263 159 S HA -0.215 4.254 4.470 -0.000 0.000 0.508 159 S C -0.050 174.540 174.600 -0.017 0.000 1.062 159 S CA -0.091 58.113 58.200 0.006 0.000 0.854 159 S CB -0.567 62.661 63.200 0.047 0.000 0.878 159 S HN 0.426 nan 8.310 nan 0.000 0.448 160 D N 1.873 122.242 120.400 -0.052 0.000 2.520 160 D HA 0.025 4.665 4.640 -0.000 0.000 0.243 160 D C 0.714 176.981 176.300 -0.055 0.000 1.160 160 D CA 0.001 53.965 54.000 -0.059 0.000 0.877 160 D CB 0.318 41.069 40.800 -0.082 0.000 1.150 160 D HN 0.466 nan 8.370 nan 0.000 0.494 161 D N 1.852 122.234 120.400 -0.031 0.000 2.357 161 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 161 D C 0.874 177.166 176.300 -0.014 0.000 0.973 161 D CA 1.255 55.249 54.000 -0.009 0.000 0.912 161 D CB -0.022 40.764 40.800 -0.024 0.000 0.900 161 D HN 0.406 nan 8.370 nan 0.000 0.501 162 S N -1.077 114.596 115.700 -0.045 0.000 2.977 162 S HA 0.083 4.553 4.470 -0.000 0.000 0.250 162 S C 1.017 175.606 174.600 -0.018 0.000 1.005 162 S CA -0.603 57.596 58.200 -0.003 0.000 1.081 162 S CB -0.056 63.103 63.200 -0.067 0.000 1.018 162 S HN 0.264 nan 8.310 nan 0.000 0.539 163 E N 0.274 120.375 120.200 -0.164 0.000 2.418 163 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 163 E C 0.361 176.724 176.600 -0.396 0.000 1.026 163 E CA 0.680 56.895 56.400 -0.310 0.000 0.862 163 E CB -0.330 29.096 29.700 -0.457 0.000 0.799 163 E HN 0.692 nan 8.360 nan 0.000 0.518 164 Y N -0.775 119.501 120.300 -0.041 0.000 2.445 164 Y HA 0.270 4.820 4.550 -0.000 0.000 0.247 164 Y C 0.148 175.982 175.900 -0.110 0.000 1.129 164 Y CA -1.288 56.714 58.100 -0.163 0.000 1.251 164 Y CB 0.146 38.315 38.460 -0.484 0.000 1.176 164 Y HN -0.006 nan 8.280 nan 0.000 0.522 165 F N 1.193 121.127 119.950 -0.027 0.000 2.563 165 F HA 0.198 4.724 4.527 -0.000 0.000 0.363 165 F C 1.059 176.848 175.800 -0.018 0.000 1.123 165 F CA -0.295 57.696 58.000 -0.015 0.000 1.307 165 F CB 0.646 39.644 39.000 -0.003 0.000 1.115 165 F HN -0.204 nan 8.300 nan 0.000 0.592 166 S N 3.958 119.268 115.700 -0.650 0.000 2.549 166 S HA 0.064 4.534 4.470 -0.000 0.000 0.279 166 S C 0.911 175.331 174.600 -0.300 0.000 1.321 166 S CA -0.295 57.675 58.200 -0.384 0.000 1.054 166 S CB 0.679 63.672 63.200 -0.344 0.000 0.899 166 S HN 0.787 nan 8.310 nan 0.000 0.497 167 Q N 3.466 123.075 119.800 -0.318 0.000 2.331 167 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 167 Q C 0.365 176.114 176.000 -0.418 0.000 0.944 167 Q CA 1.128 56.709 55.803 -0.370 0.000 0.892 167 Q CB -0.308 28.101 28.738 -0.548 0.000 0.983 167 Q HN 0.897 nan 8.270 nan 0.000 0.482 168 Y N 1.450 121.744 120.300 -0.010 0.000 2.490 168 Y HA 0.227 4.777 4.550 -0.000 0.000 0.281 168 Y C 1.030 176.936 175.900 0.009 0.000 1.174 168 Y CA -0.256 57.844 58.100 -0.000 0.000 1.295 168 Y CB 0.210 38.664 38.460 -0.010 0.000 1.062 168 Y HN 0.013 nan 8.280 nan 0.000 0.522 169 S N 0.766 116.508 115.700 0.070 0.000 2.560 169 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 169 S C 1.572 176.277 174.600 0.175 0.000 1.327 169 S CA -0.440 57.838 58.200 0.130 0.000 1.055 169 S CB 0.733 63.993 63.200 0.100 0.000 0.868 169 S HN 0.516 nan 8.310 nan 0.000 0.506 170 R N 1.810 122.414 120.500 0.173 0.000 2.237 170 R HA 0.091 4.431 4.340 -0.000 0.000 0.219 170 R C -0.439 175.649 176.300 -0.353 0.000 1.080 170 R CA 0.969 56.991 56.100 -0.130 0.000 0.995 170 R CB 0.020 30.165 30.300 -0.260 0.000 0.875 170 R HN 0.601 nan 8.270 nan 0.000 0.462 171 F N -0.691 119.391 119.950 0.221 0.000 2.661 171 F HA 0.365 4.892 4.527 0.000 0.000 0.347 171 F C -0.161 175.810 175.800 0.285 0.000 1.086 171 F CA -1.226 56.929 58.000 0.259 0.000 1.016 171 F CB 1.050 40.271 39.000 0.368 0.000 1.368 171 F HN -0.080 nan 8.300 nan 0.000 0.505 172 E N -0.067 120.351 120.200 0.363 0.000 2.408 172 E HA 0.632 4.981 4.350 -0.000 0.000 0.275 172 E C -1.757 174.798 176.600 -0.076 0.000 0.935 172 E CA -0.795 55.665 56.400 0.101 0.000 0.775 172 E CB 2.543 32.283 29.700 0.068 0.000 1.277 172 E HN 0.504 nan 8.360 nan 0.000 0.455 173 I N 2.902 123.271 120.570 -0.336 0.000 2.336 173 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 173 I C 0.904 176.922 176.117 -0.164 0.000 0.991 173 I CA -0.590 60.524 61.300 -0.310 0.000 1.227 173 I CB 1.131 38.812 38.000 -0.532 0.000 1.366 173 I HN 0.567 nan 8.210 nan 0.000 0.466 174 L N 3.625 124.786 121.223 -0.103 0.000 2.121 174 L HA 0.221 4.560 4.340 -0.000 0.000 0.200 174 L C 0.260 177.082 176.870 -0.081 0.000 1.077 174 L CA 0.913 55.705 54.840 -0.079 0.000 0.766 174 L CB -0.077 41.944 42.059 -0.064 0.000 0.931 174 L HN 0.615 nan 8.230 nan 0.000 0.452 175 D N -2.060 118.290 120.400 -0.084 0.000 2.623 175 D HA 0.482 5.122 4.640 -0.000 0.000 0.241 175 D C -1.537 174.716 176.300 -0.079 0.000 1.241 175 D CA -0.244 53.714 54.000 -0.070 0.000 0.788 175 D CB 2.591 43.362 40.800 -0.048 0.000 1.413 175 D HN -0.259 nan 8.370 nan 0.000 0.429 176 V N 1.567 121.451 119.914 -0.050 0.000 2.623 176 V HA 0.739 4.859 4.120 -0.000 0.000 0.304 176 V C -0.409 175.687 176.094 0.003 0.000 1.054 176 V CA -0.575 61.709 62.300 -0.026 0.000 0.882 176 V CB 1.708 33.550 31.823 0.031 0.000 1.002 176 V HN 0.789 nan 8.190 nan 0.000 0.424 177 T N 1.748 116.304 114.554 0.004 0.000 2.909 177 T HA 0.758 5.108 4.350 -0.000 0.000 0.299 177 T C -1.133 173.577 174.700 0.015 0.000 1.073 177 T CA -0.917 61.189 62.100 0.010 0.000 0.999 177 T CB 2.250 71.118 68.868 0.001 0.000 1.098 177 T HN 0.582 nan 8.240 nan 0.000 0.477 178 Q N 1.292 121.103 119.800 0.018 0.000 2.321 178 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 178 Q C -1.368 174.643 176.000 0.019 0.000 1.032 178 Q CA -0.964 54.849 55.803 0.017 0.000 0.784 178 Q CB 2.890 31.639 28.738 0.018 0.000 1.264 178 Q HN 0.603 nan 8.270 nan 0.000 0.448 179 K N 2.087 122.498 120.400 0.019 0.000 2.545 179 K HA 0.263 4.583 4.320 -0.000 0.000 0.252 179 K C -0.886 175.734 176.600 0.032 0.000 0.948 179 K CA -0.919 55.383 56.287 0.024 0.000 0.827 179 K CB 1.661 34.174 32.500 0.021 0.000 1.128 179 K HN 0.441 nan 8.250 nan 0.000 0.429 180 K N 1.882 122.305 120.400 0.037 0.000 2.276 180 K HA 0.210 4.529 4.320 -0.000 0.000 0.259 180 K C -0.283 176.351 176.600 0.056 0.000 1.001 180 K CA 0.105 56.421 56.287 0.049 0.000 0.927 180 K CB 0.460 32.991 32.500 0.052 0.000 0.969 180 K HN 0.369 nan 8.250 nan 0.000 0.490 181 N N -0.198 118.548 118.700 0.077 0.000 2.761 181 N HA 0.408 5.147 4.740 -0.000 0.000 0.283 181 N C -1.433 174.135 175.510 0.096 0.000 1.377 181 N CA -0.940 52.158 53.050 0.080 0.000 0.791 181 N CB 1.981 40.526 38.487 0.097 0.000 1.540 181 N HN 0.613 nan 8.380 nan 0.000 0.539 182 S N 0.427 116.174 115.700 0.079 0.000 2.680 182 S HA 0.460 4.930 4.470 -0.000 0.000 0.262 182 S C -1.551 173.068 174.600 0.032 0.000 1.138 182 S CA -0.525 57.722 58.200 0.078 0.000 1.072 182 S CB -0.008 63.219 63.200 0.046 0.000 1.097 182 S HN 0.245 nan 8.310 nan 0.000 0.468 183 V N 3.691 123.631 119.914 0.044 0.000 2.667 183 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 183 V C 0.203 176.167 176.094 -0.216 0.000 1.048 183 V CA -0.644 61.550 62.300 -0.177 0.000 0.928 183 V CB 2.126 33.707 31.823 -0.404 0.000 1.004 183 V HN 0.780 nan 8.190 nan 0.000 0.444 184 T N 3.506 117.868 114.554 -0.320 0.000 2.779 184 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 184 T C -1.108 173.403 174.700 -0.314 0.000 0.987 184 T CA -0.134 61.877 62.100 -0.148 0.000 0.966 184 T CB 0.523 69.347 68.868 -0.072 0.000 0.933 184 T HN 0.429 nan 8.240 nan 0.000 0.442 185 Y N 1.015 121.344 120.300 0.048 0.000 2.387 185 Y HA 0.293 4.843 4.550 -0.000 0.000 0.336 185 Y C 1.924 177.817 175.900 -0.011 0.000 1.067 185 Y CA -1.152 56.942 58.100 -0.010 0.000 1.114 185 Y CB 1.227 39.643 38.460 -0.075 0.000 1.208 185 Y HN 0.727 nan 8.280 nan 0.000 0.458 186 S N -0.468 115.296 115.700 0.107 0.000 2.387 186 S HA -0.289 4.181 4.470 -0.000 0.000 0.230 186 S C 1.957 176.592 174.600 0.058 0.000 1.035 186 S CA 1.489 59.724 58.200 0.058 0.000 1.014 186 S CB -1.285 61.935 63.200 0.034 0.000 0.836 186 S HN 0.941 nan 8.310 nan 0.000 0.466 187 C N 1.127 120.465 119.300 0.062 0.000 2.425 187 C HA 0.194 4.654 4.460 -0.000 0.000 0.277 187 C C 1.240 176.241 174.990 0.019 0.000 1.280 187 C CA -0.862 58.161 59.018 0.008 0.000 1.744 187 C CB -1.938 25.762 27.740 -0.067 0.000 1.989 187 C HN 0.645 nan 8.230 nan 0.000 0.491 188 C N 0.713 120.061 119.300 0.081 0.000 2.396 188 C HA 0.469 4.929 4.460 -0.000 0.000 0.321 188 C C -0.944 174.151 174.990 0.175 0.000 1.233 188 C CA -0.782 58.313 59.018 0.129 0.000 1.440 188 C CB 0.961 28.779 27.740 0.130 0.000 2.110 188 C HN 0.254 nan 8.230 nan 0.000 0.473 189 P HA -0.179 nan 4.420 nan 0.000 0.216 189 P C 0.606 177.919 177.300 0.022 0.000 1.167 189 P CA 1.623 64.757 63.100 0.056 0.000 0.914 189 P CB 0.204 31.926 31.700 0.037 0.000 0.793 190 E N -0.902 119.295 120.200 -0.004 0.000 0.000 190 E HA 0.444 4.794 4.350 -0.000 0.000 0.000 190 E C -0.058 176.466 176.600 -0.128 0.000 0.000 190 E CA -0.600 55.694 56.400 -0.177 0.000 0.000 190 E CB 0.448 29.861 29.700 -0.480 0.000 0.000 190 E HN -0.029 nan 8.360 nan 0.000 0.000 191 A N 0.647 123.334 122.820 -0.221 0.000 2.306 191 A HA 0.479 4.799 4.320 -0.000 0.000 0.314 191 A C -1.352 176.105 177.584 -0.211 0.000 1.164 191 A CA -0.405 51.575 52.037 -0.095 0.000 0.822 191 A CB 0.195 19.160 19.000 -0.059 0.000 1.130 191 A HN 0.494 nan 8.150 nan 0.000 0.496 192 Y N 1.332 121.766 120.300 0.224 0.000 2.376 192 Y HA 0.284 4.834 4.550 -0.000 0.000 0.326 192 Y C 0.453 176.511 175.900 0.263 0.000 0.970 192 Y CA -0.370 57.890 58.100 0.266 0.000 1.248 192 Y CB 1.142 39.777 38.460 0.291 0.000 1.117 192 Y HN 0.738 nan 8.280 nan 0.000 0.476 193 E N 2.566 122.936 120.200 0.283 0.000 2.404 193 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 193 E C -0.883 175.876 176.600 0.265 0.000 1.074 193 E CA 0.122 56.657 56.400 0.225 0.000 0.917 193 E CB 0.652 30.442 29.700 0.149 0.000 0.965 193 E HN 0.693 nan 8.360 nan 0.000 0.433 194 D N -1.602 118.920 120.400 0.203 0.000 2.663 194 D HA 0.255 4.895 4.640 -0.000 0.000 0.233 194 D C -1.545 174.803 176.300 0.080 0.000 1.240 194 D CA -0.720 53.363 54.000 0.139 0.000 0.774 194 D CB 0.765 41.690 40.800 0.207 0.000 1.443 194 D HN 0.135 nan 8.370 nan 0.000 0.441 195 V N 0.757 120.682 119.914 0.019 0.000 2.394 195 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 195 V C -0.066 176.022 176.094 -0.010 0.000 1.031 195 V CA -0.565 61.743 62.300 0.013 0.000 0.881 195 V CB 1.225 33.050 31.823 0.004 0.000 0.982 195 V HN 0.639 nan 8.190 nan 0.000 0.451 196 E N 4.064 124.271 120.200 0.012 0.000 2.134 196 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 196 E C -1.463 175.132 176.600 -0.009 0.000 0.959 196 E CA -0.447 55.956 56.400 0.006 0.000 0.783 196 E CB 1.730 31.452 29.700 0.036 0.000 1.095 196 E HN 0.490 nan 8.360 nan 0.000 0.399 197 V N 3.643 123.536 119.914 -0.034 0.000 2.417 197 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 197 V C -0.292 175.785 176.094 -0.028 0.000 1.024 197 V CA -0.692 61.596 62.300 -0.021 0.000 0.861 197 V CB 1.752 33.559 31.823 -0.027 0.000 0.985 197 V HN 0.625 nan 8.190 nan 0.000 0.436 198 S N 5.255 120.942 115.700 -0.021 0.000 2.422 198 S HA 0.538 5.008 4.470 -0.000 0.000 0.308 198 S C -0.497 174.051 174.600 -0.086 0.000 1.097 198 S CA -0.339 57.835 58.200 -0.044 0.000 1.099 198 S CB 1.025 64.211 63.200 -0.025 0.000 0.976 198 S HN 0.576 nan 8.310 nan 0.000 0.471 199 L N 4.916 126.047 121.223 -0.153 0.000 2.272 199 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 199 L C -0.404 176.439 176.870 -0.046 0.000 1.045 199 L CA -0.311 54.359 54.840 -0.283 0.000 0.842 199 L CB 0.331 41.991 42.059 -0.664 0.000 1.224 199 L HN 0.506 nan 8.230 nan 0.000 0.430 200 N N 5.121 123.796 118.700 -0.042 0.000 2.462 200 N HA 0.517 5.256 4.740 -0.000 0.000 0.242 200 N C -1.083 174.461 175.510 0.057 0.000 1.010 200 N CA -0.313 52.743 53.050 0.010 0.000 0.939 200 N CB 0.341 38.802 38.487 -0.044 0.000 1.127 200 N HN 0.415 nan 8.380 nan 0.000 0.509 201 F N 1.066 120.909 119.950 -0.178 0.000 2.726 201 F HA 0.759 5.286 4.527 -0.000 0.000 0.324 201 F C -0.793 174.977 175.800 -0.051 0.000 1.140 201 F CA -1.331 56.576 58.000 -0.155 0.000 0.964 201 F CB 1.065 39.938 39.000 -0.212 0.000 1.399 201 F HN 0.450 nan 8.300 nan 0.000 0.491 202 R N 0.597 121.011 120.500 -0.144 0.000 2.712 202 R HA 0.415 4.755 4.340 -0.000 0.000 0.272 202 R C -1.738 174.660 176.300 0.162 0.000 1.032 202 R CA -1.178 54.822 56.100 -0.167 0.000 0.874 202 R CB 1.734 31.959 30.300 -0.125 0.000 1.256 202 R HN 0.857 nan 8.270 nan 0.000 0.468 203 K N 1.859 122.338 120.400 0.132 0.000 2.382 203 K HA 0.084 4.404 4.320 -0.000 0.000 0.275 203 K C -0.627 175.948 176.600 -0.042 0.000 1.009 203 K CA -0.130 56.156 56.287 -0.002 0.000 0.970 203 K CB 0.678 33.118 32.500 -0.100 0.000 0.934 203 K HN 0.494 nan 8.250 nan 0.000 0.479 204 K N 2.826 123.171 120.400 -0.092 0.000 2.395 204 K HA -0.002 4.318 4.320 -0.000 0.000 0.283 204 K C 0.630 177.198 176.600 -0.053 0.000 1.068 204 K CA -0.058 56.203 56.287 -0.042 0.000 1.039 204 K CB 0.311 32.789 32.500 -0.036 0.000 0.924 204 K HN 0.821 nan 8.250 nan 0.000 0.468 205 G N 0.000 108.780 108.800 -0.033 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925