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 2fg9_1_A DATA FIRST_RESID -12 DATA SEQUENCE HHHHHHENLY FQGXKTIVIE DKQRIESIIL QADACFVGIT DLEGNPYVVP DATA SEQUENCE XNFGYENDTL YLHSGPEGGK IEXLQRNNNV CITFSLGHKL VYQHXXXXCS DATA SEQUENCE YSXRSESAXC RGKVEFIEDX EEKRHALDII XRHYTKDQFS YSDPAVRNVK DATA SEQUENCE VWKVPVDQXT GKVFGLRADE 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 -12 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.288 175.328 -0.067 0.000 0.993 -12 H CA 0.000 56.012 56.048 -0.059 0.000 1.023 -12 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 -11 H N 0.038 118.965 119.070 -0.238 0.000 2.977 -11 H HA 0.612 5.169 4.556 0.000 0.000 0.350 -11 H C -1.458 173.572 175.328 -0.496 0.000 1.238 -11 H CA -0.875 55.019 56.048 -0.258 0.000 1.124 -11 H CB 2.050 31.698 29.762 -0.191 0.000 1.866 -11 H HN 0.732 nan 8.280 nan 0.000 0.550 -10 H N 0.296 119.337 119.070 -0.049 0.000 2.895 -10 H HA 0.301 4.858 4.556 0.000 0.000 0.373 -10 H C -0.601 174.624 175.328 -0.171 0.000 1.174 -10 H CA -0.686 55.336 56.048 -0.044 0.000 1.144 -10 H CB 2.417 32.207 29.762 0.046 0.000 1.793 -10 H HN 0.601 nan 8.280 nan 0.000 0.551 -9 H N 1.127 120.316 119.070 0.199 0.000 2.505 -9 H HA 0.169 4.725 4.556 0.000 0.000 0.338 -9 H C -0.415 174.928 175.328 0.025 0.000 1.057 -9 H CA -0.285 55.750 56.048 -0.022 0.000 1.202 -9 H CB 1.899 31.445 29.762 -0.360 0.000 1.466 -9 H HN 0.528 nan 8.280 nan 0.000 0.499 -8 H N 3.044 122.067 119.070 -0.077 0.000 2.492 -8 H HA 0.273 4.829 4.556 0.000 0.000 0.345 -8 H C -0.818 174.361 175.328 -0.248 0.000 1.136 -8 H CA -0.661 55.370 56.048 -0.028 0.000 1.202 -8 H CB 1.196 30.967 29.762 0.014 0.000 1.524 -8 H HN 0.724 nan 8.280 nan 0.000 0.506 -7 H N 1.698 120.647 119.070 -0.202 0.000 2.622 -7 H HA 0.242 4.798 4.556 -0.000 0.000 0.363 -7 H C 0.869 176.083 175.328 -0.190 0.000 1.151 -7 H CA 0.111 56.105 56.048 -0.090 0.000 1.184 -7 H CB 1.588 31.346 29.762 -0.006 0.000 1.643 -7 H HN 0.833 nan 8.280 nan 0.000 0.531 -6 E N 0.945 121.198 120.200 0.089 0.000 2.170 -6 E HA -0.021 4.329 4.350 0.000 0.000 0.191 -6 E C 0.977 177.599 176.600 0.036 0.000 0.981 -6 E CA 1.084 57.524 56.400 0.067 0.000 0.830 -6 E CB -0.528 29.229 29.700 0.096 0.000 0.775 -6 E HN 0.809 nan 8.360 nan 0.000 0.470 -5 N N 0.267 119.007 118.700 0.067 0.000 2.679 -5 N HA 0.532 5.272 4.740 0.000 0.000 0.302 -5 N C -0.337 175.215 175.510 0.069 0.000 1.941 -5 N CA -0.395 52.693 53.050 0.063 0.000 0.875 -5 N CB 0.036 38.604 38.487 0.136 0.000 1.278 -5 N HN 0.265 nan 8.380 nan 0.000 0.490 -4 L N 0.875 122.065 121.223 -0.054 0.000 2.312 -4 L HA 0.549 4.890 4.340 0.000 0.000 0.281 -4 L C -0.842 175.935 176.870 -0.155 0.000 1.070 -4 L CA -0.891 53.900 54.840 -0.081 0.000 0.805 -4 L CB 1.045 42.978 42.059 -0.211 0.000 1.174 -4 L HN 0.456 nan 8.230 nan 0.000 0.434 -3 Y N 2.842 123.105 120.300 -0.062 0.000 2.334 -3 Y HA 0.223 4.774 4.550 0.001 0.000 0.336 -3 Y C 0.125 176.021 175.900 -0.006 0.000 0.960 -3 Y CA -0.554 57.539 58.100 -0.011 0.000 1.164 -3 Y CB 1.251 39.705 38.460 -0.010 0.000 1.155 -3 Y HN 0.344 nan 8.280 nan 0.000 0.478 -2 F N 4.493 124.418 119.950 -0.041 0.000 2.629 -2 F HA 0.063 4.590 4.527 0.000 0.000 0.369 -2 F C 0.211 176.015 175.800 0.006 0.000 1.125 -2 F CA 0.514 58.485 58.000 -0.049 0.000 1.330 -2 F CB 0.445 39.406 39.000 -0.064 0.000 1.071 -2 F HN 0.618 nan 8.300 nan 0.000 0.595 -1 Q N 3.139 122.465 119.800 -0.791 0.000 3.164 -1 Q HA 0.414 4.754 4.340 0.000 0.000 0.347 -1 Q C 0.179 175.737 176.000 -0.737 0.000 0.880 -1 Q CA -0.761 54.733 55.803 -0.516 0.000 0.809 -1 Q CB 0.163 28.743 28.738 -0.264 0.000 2.267 -1 Q HN 0.771 nan 8.270 nan 0.000 0.363 3 T N -0.966 113.581 114.554 -0.012 0.000 2.902 3 T HA 0.775 5.125 4.350 0.000 0.000 0.283 3 T C 0.099 174.804 174.700 0.009 0.000 1.009 3 T CA -0.725 61.404 62.100 0.049 0.000 1.051 3 T CB 1.083 70.032 68.868 0.136 0.000 0.999 3 T HN 0.896 nan 8.240 nan 0.000 0.474 4 I N 1.605 122.182 120.570 0.012 0.000 2.569 4 I HA 0.485 4.655 4.170 0.000 0.000 0.296 4 I C 0.145 176.271 176.117 0.015 0.000 1.028 4 I CA -1.184 60.117 61.300 0.002 0.000 1.082 4 I CB 1.642 39.634 38.000 -0.015 0.000 1.264 4 I HN 0.811 nan 8.210 nan 0.000 0.429 5 V N 5.382 125.301 119.914 0.010 0.000 2.530 5 V HA 0.350 4.470 4.120 0.000 0.000 0.282 5 V C 0.295 176.392 176.094 0.005 0.000 1.048 5 V CA -0.174 62.132 62.300 0.010 0.000 0.997 5 V CB 1.123 32.951 31.823 0.008 0.000 0.987 5 V HN 0.603 nan 8.190 nan 0.000 0.477 6 I N 4.094 124.667 120.570 0.005 0.000 2.312 6 I HA 0.158 4.328 4.170 0.000 0.000 0.291 6 I C 1.198 177.312 176.117 -0.004 0.000 1.031 6 I CA 0.020 61.319 61.300 -0.001 0.000 1.293 6 I CB 1.422 39.419 38.000 -0.003 0.000 1.403 6 I HN 0.629 nan 8.210 nan 0.000 0.484 7 E N 2.328 122.525 120.200 -0.004 0.000 2.140 7 E HA -0.108 4.242 4.350 0.000 0.000 0.191 7 E C 0.325 176.922 176.600 -0.005 0.000 0.973 7 E CA 0.349 56.747 56.400 -0.004 0.000 0.829 7 E CB -0.051 29.647 29.700 -0.002 0.000 0.781 7 E HN 0.733 nan 8.360 nan 0.000 0.466 8 D N 0.674 121.070 120.400 -0.007 0.000 2.363 8 D HA -0.011 4.629 4.640 0.000 0.000 0.263 8 D C 0.973 177.265 176.300 -0.012 0.000 1.258 8 D CA 0.293 54.288 54.000 -0.007 0.000 0.907 8 D CB 0.815 41.611 40.800 -0.007 0.000 1.107 8 D HN 0.089 nan 8.370 nan 0.000 0.495 9 K N 2.841 123.237 120.400 -0.007 0.000 2.097 9 K HA -0.237 4.083 4.320 0.000 0.000 0.206 9 K C 1.429 178.020 176.600 -0.014 0.000 1.049 9 K CA 1.246 57.528 56.287 -0.008 0.000 0.933 9 K CB 0.206 32.712 32.500 0.009 0.000 0.717 9 K HN 0.340 nan 8.250 nan 0.000 0.442 10 Q N 0.245 120.043 119.800 -0.004 0.000 2.119 10 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 10 Q C 1.992 177.979 176.000 -0.022 0.000 0.972 10 Q CA 1.394 57.195 55.803 -0.003 0.000 0.847 10 Q CB -0.107 28.634 28.738 0.006 0.000 0.903 10 Q HN 0.262 nan 8.270 nan 0.000 0.433 11 R N 0.042 120.528 120.500 -0.024 0.000 2.092 11 R HA -0.062 4.278 4.340 0.000 0.000 0.231 11 R C 1.921 178.188 176.300 -0.056 0.000 1.119 11 R CA 1.072 57.154 56.100 -0.031 0.000 0.970 11 R CB -0.163 30.125 30.300 -0.021 0.000 0.864 11 R HN 0.274 nan 8.270 nan 0.000 0.440 12 I N 0.565 121.093 120.570 -0.070 0.000 2.202 12 I HA -0.233 3.937 4.170 0.000 0.000 0.242 12 I C 2.009 178.003 176.117 -0.205 0.000 1.091 12 I CA 1.443 62.674 61.300 -0.116 0.000 1.368 12 I CB -0.293 37.645 38.000 -0.103 0.000 1.058 12 I HN 0.249 nan 8.210 nan 0.000 0.410 13 E N 0.224 120.309 120.200 -0.191 0.000 2.153 13 E HA -0.221 4.129 4.350 0.000 0.000 0.194 13 E C 2.270 178.760 176.600 -0.184 0.000 0.988 13 E CA 1.418 57.662 56.400 -0.260 0.000 0.811 13 E CB -0.096 29.551 29.700 -0.088 0.000 0.746 13 E HN 0.324 nan 8.360 nan 0.000 0.466 14 S N 0.464 116.105 115.700 -0.100 0.000 2.382 14 S HA -0.140 4.330 4.470 0.000 0.000 0.228 14 S C 1.939 176.497 174.600 -0.070 0.000 1.027 14 S CA 0.813 58.978 58.200 -0.058 0.000 0.991 14 S CB -0.141 63.041 63.200 -0.031 0.000 0.823 14 S HN 0.177 nan 8.310 nan 0.000 0.469 15 I N 1.153 121.661 120.570 -0.103 0.000 2.179 15 I HA -0.163 4.008 4.170 0.000 0.000 0.242 15 I C 2.202 178.229 176.117 -0.150 0.000 1.088 15 I CA 1.281 62.529 61.300 -0.086 0.000 1.357 15 I CB -0.397 37.557 38.000 -0.076 0.000 1.051 15 I HN 0.315 nan 8.210 nan 0.000 0.409 16 I N 0.548 120.883 120.570 -0.391 0.000 2.163 16 I HA -0.322 3.849 4.170 0.000 0.000 0.243 16 I C 2.416 178.445 176.117 -0.146 0.000 1.085 16 I CA 1.633 62.505 61.300 -0.712 0.000 1.347 16 I CB -0.347 36.965 38.000 -1.147 0.000 1.044 16 I HN 0.227 nan 8.210 nan 0.000 0.408 17 L N -0.194 120.996 121.223 -0.055 0.000 2.201 17 L HA -0.190 4.150 4.340 0.000 0.000 0.212 17 L C 2.472 179.458 176.870 0.194 0.000 1.105 17 L CA 1.124 56.051 54.840 0.145 0.000 0.775 17 L CB -0.494 41.612 42.059 0.079 0.000 0.913 17 L HN 0.325 nan 8.230 nan 0.000 0.440 18 Q N 0.042 119.903 119.800 0.103 0.000 2.311 18 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 18 Q C 0.887 176.980 176.000 0.155 0.000 0.954 18 Q CA 0.352 56.206 55.803 0.084 0.000 0.885 18 Q CB 0.090 28.858 28.738 0.050 0.000 0.963 18 Q HN 0.472 nan 8.270 nan 0.000 0.471 19 A N 0.634 123.631 122.820 0.296 0.000 2.371 19 A HA 0.327 4.647 4.320 0.000 0.000 0.257 19 A C 0.629 178.509 177.584 0.493 0.000 1.089 19 A CA 0.533 52.818 52.037 0.413 0.000 0.794 19 A CB 0.226 19.559 19.000 0.554 0.000 1.029 19 A HN 0.402 nan 8.150 nan 0.000 0.488 20 D N 0.498 121.124 120.400 0.377 0.000 2.216 20 D HA 0.472 5.112 4.640 0.000 0.000 0.208 20 D C 0.752 177.348 176.300 0.494 0.000 0.960 20 D CA 1.396 55.600 54.000 0.340 0.000 0.861 20 D CB 0.016 40.960 40.800 0.239 0.000 0.985 20 D HN 1.265 nan 8.370 nan 0.000 0.493 21 A N -1.381 121.717 122.820 0.463 0.000 2.485 21 A HA 0.731 5.051 4.320 0.000 0.000 0.292 21 A C -0.271 177.441 177.584 0.213 0.000 1.147 21 A CA 0.078 52.307 52.037 0.319 0.000 0.750 21 A CB 1.411 20.388 19.000 -0.037 0.000 1.331 21 A HN 1.189 nan 8.150 nan 0.000 0.419 22 C N -1.707 117.496 119.300 -0.160 0.000 2.889 22 C HA 0.940 5.400 4.460 0.000 0.000 0.307 22 C C -1.263 173.292 174.990 -0.726 0.000 1.251 22 C CA -1.188 57.494 59.018 -0.558 0.000 1.593 22 C CB 0.413 27.544 27.740 -1.014 0.000 2.104 22 C HN 0.610 nan 8.230 nan 0.000 0.476 23 F N 1.835 121.551 119.950 -0.390 0.000 2.403 23 F HA 0.547 5.074 4.527 0.001 0.000 0.355 23 F C 0.145 175.803 175.800 -0.237 0.000 1.119 23 F CA -0.745 57.109 58.000 -0.243 0.000 1.007 23 F CB 1.678 40.565 39.000 -0.188 0.000 1.194 23 F HN 0.505 nan 8.300 nan 0.000 0.443 24 V N 3.096 122.958 119.914 -0.087 0.000 2.364 24 V HA 0.551 4.671 4.120 0.000 0.000 0.272 24 V C 0.601 176.712 176.094 0.028 0.000 1.036 24 V CA -0.784 61.501 62.300 -0.025 0.000 0.880 24 V CB 0.990 32.836 31.823 0.038 0.000 0.991 24 V HN 0.862 nan 8.190 nan 0.000 0.460 25 G N 5.618 114.440 108.800 0.037 0.000 2.325 25 G HA2 0.691 4.651 3.960 0.000 0.000 0.298 25 G HA3 0.691 4.651 3.960 0.000 0.000 0.298 25 G C -0.715 174.244 174.900 0.098 0.000 1.134 25 G CA -0.336 44.799 45.100 0.057 0.000 0.876 25 G HN 0.628 nan 8.290 nan 0.000 0.452 26 I N 1.014 121.676 120.570 0.152 0.000 2.647 26 I HA 0.264 4.434 4.170 0.000 0.000 0.295 26 I C 0.010 176.212 176.117 0.141 0.000 1.078 26 I CA -0.805 60.589 61.300 0.157 0.000 1.048 26 I CB 2.682 40.829 38.000 0.244 0.000 1.239 26 I HN 0.266 nan 8.210 nan 0.000 0.421 27 T N 3.719 118.319 114.554 0.077 0.000 2.794 27 T HA 0.174 4.525 4.350 0.000 0.000 0.296 27 T C -0.132 174.589 174.700 0.035 0.000 0.949 27 T CA -0.493 61.639 62.100 0.054 0.000 1.101 27 T CB 0.465 69.348 68.868 0.026 0.000 0.905 27 T HN 0.663 nan 8.240 nan 0.000 0.516 28 D N 2.514 122.929 120.400 0.025 0.000 2.447 28 D HA 0.107 4.747 4.640 0.000 0.000 0.265 28 D C 1.251 177.531 176.300 -0.033 0.000 1.250 28 D CA -0.811 53.166 54.000 -0.038 0.000 1.046 28 D CB 0.441 41.198 40.800 -0.071 0.000 1.095 28 D HN 0.359 nan 8.370 nan 0.000 0.555 29 L N -0.977 120.215 121.223 -0.051 0.000 2.465 29 L HA 0.013 4.354 4.340 0.000 0.000 0.224 29 L C 1.602 178.458 176.870 -0.023 0.000 1.145 29 L CA 0.841 55.659 54.840 -0.037 0.000 0.834 29 L CB -0.411 41.622 42.059 -0.043 0.000 0.944 29 L HN 0.434 nan 8.230 nan 0.000 0.451 30 E N -0.210 119.978 120.200 -0.020 0.000 2.481 30 E HA 0.125 4.475 4.350 0.000 0.000 0.198 30 E C 1.244 177.842 176.600 -0.003 0.000 1.027 30 E CA 0.491 56.885 56.400 -0.010 0.000 0.900 30 E CB 0.625 30.320 29.700 -0.008 0.000 0.993 30 E HN 0.460 nan 8.360 nan 0.000 0.482 31 G N 1.912 110.712 108.800 -0.001 0.000 2.157 31 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 31 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 31 G C 0.012 174.921 174.900 0.015 0.000 0.979 31 G CA -0.185 44.919 45.100 0.006 0.000 0.650 31 G HN 0.150 nan 8.290 nan 0.000 0.529 32 N N 0.881 119.594 118.700 0.021 0.000 2.472 32 N HA 0.593 5.333 4.740 0.000 0.000 0.289 32 N C -2.820 172.728 175.510 0.062 0.000 1.156 32 N CA -1.580 51.491 53.050 0.036 0.000 0.940 32 N CB 1.432 39.940 38.487 0.035 0.000 1.200 32 N HN 0.011 nan 8.380 nan 0.000 0.511 33 P HA 0.121 nan 4.420 nan 0.000 0.271 33 P C -1.103 176.307 177.300 0.183 0.000 1.218 33 P CA 0.229 63.388 63.100 0.099 0.000 0.780 33 P CB 0.265 32.001 31.700 0.061 0.000 0.901 34 Y N 2.505 122.824 120.300 0.031 0.000 2.331 34 Y HA 0.472 5.023 4.550 0.000 0.000 0.326 34 Y C -1.494 174.439 175.900 0.055 0.000 1.020 34 Y CA -0.897 57.229 58.100 0.043 0.000 1.136 34 Y CB 1.352 39.841 38.460 0.049 0.000 1.157 34 Y HN 0.055 nan 8.280 nan 0.000 0.444 35 V N 7.240 127.005 119.914 -0.248 0.000 2.409 35 V HA 0.580 4.701 4.120 0.000 0.000 0.291 35 V C -0.992 174.918 176.094 -0.307 0.000 1.020 35 V CA -0.895 61.300 62.300 -0.175 0.000 0.848 35 V CB 1.512 33.311 31.823 -0.041 0.000 0.990 35 V HN 0.561 nan 8.190 nan 0.000 0.430 36 V N 8.205 127.977 119.914 -0.235 0.000 2.531 36 V HA 0.661 4.781 4.120 0.000 0.000 0.301 36 V C -2.174 173.803 176.094 -0.195 0.000 1.034 36 V CA -1.924 60.231 62.300 -0.242 0.000 0.865 36 V CB 2.933 34.614 31.823 -0.237 0.000 0.995 36 V HN 0.792 nan 8.190 nan 0.000 0.424 40 F N -1.868 118.190 119.950 0.180 0.000 2.773 40 F HA 0.875 5.402 4.527 0.000 0.000 0.314 40 F C -0.964 174.825 175.800 -0.019 0.000 1.160 40 F CA -0.758 57.261 58.000 0.033 0.000 0.920 40 F CB 0.892 39.914 39.000 0.036 0.000 1.323 40 F HN 0.455 nan 8.300 nan 0.000 0.457 41 G N 0.069 108.929 108.800 0.099 0.000 2.574 41 G HA2 0.573 4.533 3.960 0.000 0.000 0.299 41 G HA3 0.573 4.533 3.960 0.000 0.000 0.299 41 G C -2.873 172.246 174.900 0.364 0.000 1.298 41 G CA -1.078 44.036 45.100 0.023 0.000 0.952 41 G HN 1.061 nan 8.290 nan 0.000 0.477 42 Y N 0.702 121.071 120.300 0.116 0.000 2.354 42 Y HA 0.572 5.123 4.550 0.001 0.000 0.330 42 Y C -0.589 175.376 175.900 0.108 0.000 1.011 42 Y CA -0.859 57.319 58.100 0.130 0.000 1.099 42 Y CB 1.732 40.227 38.460 0.058 0.000 1.179 42 Y HN 0.795 nan 8.280 nan 0.000 0.442 43 E N 4.424 124.384 120.200 -0.401 0.000 2.352 43 E HA 0.358 4.708 4.350 0.000 0.000 0.280 43 E C -1.179 175.146 176.600 -0.458 0.000 0.930 43 E CA -1.063 55.090 56.400 -0.411 0.000 0.765 43 E CB 1.267 30.909 29.700 -0.096 0.000 1.219 43 E HN 0.576 nan 8.360 nan 0.000 0.434 44 N N 3.293 121.769 118.700 -0.372 0.000 2.696 44 N HA -0.178 4.562 4.740 0.000 0.000 0.256 44 N C -0.874 174.507 175.510 -0.215 0.000 1.031 44 N CA 1.612 54.547 53.050 -0.191 0.000 0.730 44 N CB -1.197 37.250 38.487 -0.066 0.000 0.894 44 N HN 0.901 nan 8.380 nan 0.000 0.544 45 D N -2.629 117.596 120.400 -0.293 0.000 2.911 45 D HA -0.180 4.461 4.640 0.000 0.000 0.227 45 D C -0.598 175.651 176.300 -0.085 0.000 1.164 45 D CA 1.510 55.477 54.000 -0.056 0.000 0.782 45 D CB -1.495 39.315 40.800 0.017 0.000 1.094 45 D HN 0.491 nan 8.370 nan 0.000 0.425 46 T N 0.389 114.767 114.554 -0.292 0.000 2.921 46 T HA 0.596 4.946 4.350 0.000 0.000 0.297 46 T C 0.310 174.816 174.700 -0.324 0.000 1.013 46 T CA -0.649 61.281 62.100 -0.285 0.000 0.990 46 T CB 2.336 71.012 68.868 -0.320 0.000 1.023 46 T HN 0.003 nan 8.240 nan 0.000 0.447 47 L N 2.907 123.987 121.223 -0.238 0.000 2.322 47 L HA 0.638 4.978 4.340 0.000 0.000 0.279 47 L C -1.184 175.463 176.870 -0.372 0.000 1.036 47 L CA -0.982 53.809 54.840 -0.081 0.000 0.807 47 L CB 1.048 43.171 42.059 0.108 0.000 1.226 47 L HN 0.655 nan 8.230 nan 0.000 0.433 48 Y N 2.982 123.360 120.300 0.131 0.000 2.391 48 Y HA 0.669 5.219 4.550 0.000 0.000 0.341 48 Y C -0.458 175.457 175.900 0.025 0.000 0.965 48 Y CA -0.699 57.448 58.100 0.078 0.000 1.067 48 Y CB 1.769 40.228 38.460 -0.001 0.000 1.199 48 Y HN 0.280 nan 8.280 nan 0.000 0.450 49 L N 2.879 124.172 121.223 0.116 0.000 2.322 49 L HA 0.716 5.056 4.340 0.000 0.000 0.252 49 L C -1.007 175.750 176.870 -0.188 0.000 1.055 49 L CA -0.955 53.778 54.840 -0.178 0.000 0.849 49 L CB 1.923 43.714 42.059 -0.447 0.000 1.446 49 L HN 0.737 nan 8.230 nan 0.000 0.416 50 H N -1.547 117.304 119.070 -0.366 0.000 3.046 50 H HA 0.911 5.467 4.556 0.000 0.000 0.361 50 H C -1.260 173.916 175.328 -0.254 0.000 1.235 50 H CA -1.371 54.553 56.048 -0.206 0.000 1.146 50 H CB 1.255 30.989 29.762 -0.046 0.000 1.859 50 H HN 0.611 nan 8.280 nan 0.000 0.548 51 S N 0.136 115.862 115.700 0.044 0.000 2.672 51 S HA 0.714 5.185 4.470 0.000 0.000 0.271 51 S C 0.132 174.753 174.600 0.035 0.000 1.171 51 S CA -0.675 57.539 58.200 0.025 0.000 0.817 51 S CB 1.267 64.588 63.200 0.201 0.000 1.150 51 S HN 1.172 nan 8.310 nan 0.000 0.478 52 G N 0.508 109.319 108.800 0.019 0.000 2.667 52 G HA2 0.467 4.427 3.960 0.000 0.000 0.250 52 G HA3 0.467 4.427 3.960 0.000 0.000 0.250 52 G C -1.546 173.362 174.900 0.013 0.000 1.212 52 G CA -1.176 43.927 45.100 0.006 0.000 0.874 52 G HN 0.590 nan 8.290 nan 0.000 0.561 53 P HA 0.102 nan 4.420 nan 0.000 0.245 53 P C -0.008 177.240 177.300 -0.087 0.000 1.206 53 P CA 0.903 63.951 63.100 -0.086 0.000 0.781 53 P CB 0.534 32.190 31.700 -0.073 0.000 0.994 54 E N -1.628 118.554 120.200 -0.030 0.000 2.459 54 E HA 0.523 4.873 4.350 0.000 0.000 0.275 54 E C 0.407 177.023 176.600 0.027 0.000 0.987 54 E CA -0.758 55.635 56.400 -0.013 0.000 0.828 54 E CB 0.809 30.500 29.700 -0.015 0.000 1.428 54 E HN -0.094 nan 8.360 nan 0.000 0.457 55 G N -0.452 108.369 108.800 0.035 0.000 2.798 55 G HA2 0.112 4.073 3.960 0.000 0.000 0.202 55 G HA3 0.112 4.073 3.960 0.000 0.000 0.202 55 G C 1.071 175.985 174.900 0.024 0.000 1.149 55 G CA 0.639 45.749 45.100 0.017 0.000 0.713 55 G HN 0.483 nan 8.290 nan 0.000 0.749 56 G N 2.152 110.967 108.800 0.024 0.000 2.672 56 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 56 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 56 G C 1.746 176.619 174.900 -0.045 0.000 1.238 56 G CA 1.888 46.967 45.100 -0.034 0.000 0.791 56 G HN 0.638 nan 8.290 nan 0.000 0.606 57 K N -0.036 120.415 120.400 0.084 0.000 2.280 57 K HA 0.028 4.348 4.320 0.000 0.000 0.202 57 K C 2.184 178.862 176.600 0.129 0.000 1.047 57 K CA 1.079 57.476 56.287 0.183 0.000 0.942 57 K CB -0.158 32.613 32.500 0.452 0.000 0.739 57 K HN 0.308 nan 8.250 nan 0.000 0.457 58 I N 2.042 122.675 120.570 0.104 0.000 2.277 58 I HA -0.087 4.084 4.170 0.000 0.000 0.243 58 I C 1.374 177.517 176.117 0.043 0.000 1.094 58 I CA 0.523 61.868 61.300 0.075 0.000 1.393 58 I CB -1.226 36.779 38.000 0.007 0.000 1.078 58 I HN 0.103 nan 8.210 nan 0.000 0.417 62 Q N 0.475 120.261 119.800 -0.024 0.000 2.172 62 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 62 Q C 1.983 177.966 176.000 -0.029 0.000 0.964 62 Q CA 1.011 56.807 55.803 -0.012 0.000 0.855 62 Q CB 0.222 28.975 28.738 0.026 0.000 0.918 62 Q HN 0.329 nan 8.270 nan 0.000 0.444 63 R N 0.324 120.806 120.500 -0.030 0.000 2.075 63 R HA 0.057 4.397 4.340 0.000 0.000 0.226 63 R C 0.507 176.785 176.300 -0.037 0.000 1.114 63 R CA 0.641 56.723 56.100 -0.029 0.000 0.972 63 R CB 0.125 30.410 30.300 -0.025 0.000 0.869 63 R HN 0.096 nan 8.270 nan 0.000 0.437 64 N N 1.016 119.689 118.700 -0.044 0.000 2.549 64 N HA -0.004 4.736 4.740 0.000 0.000 0.290 64 N C -0.712 174.756 175.510 -0.071 0.000 1.122 64 N CA -0.280 52.742 53.050 -0.047 0.000 0.885 64 N CB 0.848 39.318 38.487 -0.028 0.000 1.455 64 N HN 0.010 nan 8.380 nan 0.000 0.521 65 N N 2.244 120.884 118.700 -0.099 0.000 2.270 65 N HA 0.033 4.773 4.740 0.000 0.000 0.198 65 N C -0.833 174.610 175.510 -0.111 0.000 1.117 65 N CA -0.155 52.804 53.050 -0.152 0.000 0.845 65 N CB -0.160 38.190 38.487 -0.228 0.000 0.980 65 N HN 0.335 nan 8.380 nan 0.000 0.486 66 N N 1.157 119.818 118.700 -0.064 0.000 2.475 66 N HA 0.119 4.859 4.740 0.000 0.000 0.267 66 N C -0.265 175.237 175.510 -0.013 0.000 1.169 66 N CA -0.034 52.994 53.050 -0.037 0.000 0.947 66 N CB 1.984 40.457 38.487 -0.023 0.000 1.061 66 N HN 0.155 nan 8.380 nan 0.000 0.466 67 V N -0.632 119.282 119.914 0.000 0.000 2.823 67 V HA 0.532 4.652 4.120 0.000 0.000 0.312 67 V C -0.259 175.849 176.094 0.024 0.000 1.072 67 V CA -1.053 61.266 62.300 0.032 0.000 0.937 67 V CB 1.641 33.508 31.823 0.072 0.000 1.013 67 V HN 0.687 nan 8.190 nan 0.000 0.430 68 C N 5.555 124.869 119.300 0.022 0.000 2.293 68 C HA 0.734 5.194 4.460 0.000 0.000 0.323 68 C C -0.230 174.746 174.990 -0.025 0.000 1.240 68 C CA -0.405 58.616 59.018 0.005 0.000 1.497 68 C CB -1.197 26.545 27.740 0.004 0.000 2.171 68 C HN 0.838 nan 8.230 nan 0.000 0.465 69 I N 6.240 126.778 120.570 -0.053 0.000 2.355 69 I HA 0.355 4.525 4.170 0.000 0.000 0.288 69 I C 0.248 176.181 176.117 -0.306 0.000 0.999 69 I CA 0.219 61.403 61.300 -0.193 0.000 1.163 69 I CB 1.792 39.677 38.000 -0.192 0.000 1.316 69 I HN 0.541 nan 8.210 nan 0.000 0.454 70 T N 5.888 120.196 114.554 -0.411 0.000 2.885 70 T HA 0.692 5.042 4.350 0.000 0.000 0.285 70 T C -0.766 173.668 174.700 -0.443 0.000 1.019 70 T CA -0.414 61.526 62.100 -0.268 0.000 1.010 70 T CB 1.274 70.085 68.868 -0.094 0.000 1.022 70 T HN 0.136 nan 8.240 nan 0.000 0.466 71 F N 0.812 120.756 119.950 -0.009 0.000 2.578 71 F HA 0.745 5.272 4.527 0.000 0.000 0.311 71 F C 0.323 176.136 175.800 0.022 0.000 1.094 71 F CA -0.852 57.160 58.000 0.019 0.000 0.923 71 F CB 2.311 41.262 39.000 -0.082 0.000 1.230 71 F HN 0.500 nan 8.300 nan 0.000 0.450 72 S N 2.538 118.377 115.700 0.231 0.000 2.537 72 S HA 0.814 5.284 4.470 0.000 0.000 0.270 72 S C -1.439 173.241 174.600 0.134 0.000 1.142 72 S CA -0.639 57.641 58.200 0.133 0.000 0.870 72 S CB 0.879 64.105 63.200 0.042 0.000 1.112 72 S HN 0.599 nan 8.310 nan 0.000 0.466 73 L N 2.695 123.978 121.223 0.100 0.000 2.387 73 L HA 0.699 5.039 4.340 0.000 0.000 0.266 73 L C 1.475 178.382 176.870 0.061 0.000 1.059 73 L CA -1.047 53.843 54.840 0.083 0.000 0.801 73 L CB 0.458 42.555 42.059 0.063 0.000 1.223 73 L HN 0.799 nan 8.230 nan 0.000 0.456 74 G N -0.687 108.133 108.800 0.034 0.000 2.771 74 G HA2 0.038 3.998 3.960 0.000 0.000 0.242 74 G HA3 0.038 3.998 3.960 0.000 0.000 0.242 74 G C -0.136 174.768 174.900 0.006 0.000 1.233 74 G CA -0.398 44.697 45.100 -0.008 0.000 0.858 74 G HN 0.817 nan 8.290 nan 0.000 0.591 75 H N -0.969 118.116 119.070 0.025 0.000 2.551 75 H HA 0.436 4.992 4.556 0.000 0.000 0.358 75 H C -0.008 175.318 175.328 -0.004 0.000 1.151 75 H CA -0.292 55.769 56.048 0.021 0.000 1.374 75 H CB 1.031 30.814 29.762 0.034 0.000 1.473 75 H HN 0.532 nan 8.280 nan 0.000 0.574 76 K N 2.255 122.702 120.400 0.079 0.000 2.208 76 K HA 0.494 4.814 4.320 0.000 0.000 0.247 76 K C -1.263 175.346 176.600 0.015 0.000 0.953 76 K CA -1.130 55.160 56.287 0.004 0.000 0.837 76 K CB 1.936 34.420 32.500 -0.027 0.000 1.131 76 K HN 0.322 nan 8.250 nan 0.000 0.431 77 L N 2.514 123.697 121.223 -0.067 0.000 2.287 77 L HA 0.380 4.721 4.340 0.000 0.000 0.287 77 L C -1.467 175.200 176.870 -0.339 0.000 1.022 77 L CA -0.469 54.213 54.840 -0.262 0.000 0.814 77 L CB 1.729 43.653 42.059 -0.225 0.000 1.217 77 L HN 0.574 nan 8.230 nan 0.000 0.420 78 V N 5.717 125.358 119.914 -0.455 0.000 2.483 78 V HA 0.389 4.510 4.120 0.000 0.000 0.297 78 V C -1.031 174.770 176.094 -0.489 0.000 1.027 78 V CA -0.630 61.470 62.300 -0.333 0.000 0.855 78 V CB 1.355 33.065 31.823 -0.188 0.000 0.995 78 V HN 0.498 nan 8.190 nan 0.000 0.424 79 Y N 1.688 121.906 120.300 -0.135 0.000 2.341 79 Y HA 0.500 5.051 4.550 0.000 0.000 0.340 79 Y C 0.506 176.128 175.900 -0.463 0.000 0.997 79 Y CA -0.269 57.675 58.100 -0.259 0.000 1.149 79 Y CB 1.601 39.950 38.460 -0.186 0.000 1.171 79 Y HN 0.531 nan 8.280 nan 0.000 0.494 80 Q N 3.705 123.299 119.800 -0.343 0.000 2.256 80 Q HA 0.405 4.746 4.340 0.000 0.000 0.257 80 Q C -0.754 174.995 176.000 -0.418 0.000 0.936 80 Q CA -0.618 55.018 55.803 -0.278 0.000 0.903 80 Q CB 1.122 29.780 28.738 -0.133 0.000 1.263 80 Q HN 0.728 nan 8.270 nan 0.000 0.440 87 S N -0.328 115.352 115.700 -0.035 0.000 2.543 87 S HA 0.741 5.211 4.470 0.000 0.000 0.273 87 S C -1.789 172.822 174.600 0.019 0.000 1.152 87 S CA -0.229 57.951 58.200 -0.033 0.000 0.910 87 S CB 1.192 64.355 63.200 -0.063 0.000 1.105 87 S HN 2.144 nan 8.310 nan 0.000 0.465 88 Y N 3.031 123.244 120.300 -0.145 0.000 2.393 88 Y HA 0.811 5.361 4.550 0.000 0.000 0.341 88 Y C -0.338 175.437 175.900 -0.208 0.000 0.988 88 Y CA -0.583 57.407 58.100 -0.183 0.000 1.078 88 Y CB 1.699 40.081 38.460 -0.130 0.000 1.203 88 Y HN 0.632 nan 8.280 nan 0.000 0.453 92 S N 0.607 116.407 115.700 0.167 0.000 2.685 92 S HA 0.721 5.191 4.470 0.000 0.000 0.282 92 S C -1.220 173.450 174.600 0.118 0.000 1.159 92 S CA -1.178 57.108 58.200 0.142 0.000 0.833 92 S CB 2.350 65.650 63.200 0.166 0.000 1.151 92 S HN 0.589 nan 8.310 nan 0.000 0.485 93 E N -0.323 119.928 120.200 0.085 0.000 2.367 93 E HA 0.764 5.115 4.350 0.000 0.000 0.273 93 E C -1.308 175.329 176.600 0.062 0.000 0.903 93 E CA -1.105 55.335 56.400 0.068 0.000 0.764 93 E CB 2.057 31.783 29.700 0.043 0.000 1.252 93 E HN 0.791 nan 8.360 nan 0.000 0.446 94 S N -0.014 115.719 115.700 0.055 0.000 2.588 94 S HA 0.890 5.361 4.470 0.000 0.000 0.275 94 S C -0.798 173.836 174.600 0.056 0.000 1.130 94 S CA -0.648 57.591 58.200 0.064 0.000 0.855 94 S CB 1.655 64.883 63.200 0.047 0.000 1.116 94 S HN 0.890 nan 8.310 nan 0.000 0.472 98 R N 1.405 121.926 120.500 0.034 0.000 2.514 98 R HA 0.800 5.140 4.340 0.000 0.000 0.301 98 R C 0.207 176.517 176.300 0.016 0.000 0.962 98 R CA -0.159 55.953 56.100 0.020 0.000 0.882 98 R CB 2.220 32.527 30.300 0.013 0.000 1.143 98 R HN 1.051 nan 8.270 nan 0.000 0.452 99 G N 1.528 110.332 108.800 0.008 0.000 2.488 99 G HA2 0.282 4.242 3.960 0.000 0.000 0.301 99 G HA3 0.282 4.242 3.960 0.000 0.000 0.301 99 G C -1.616 173.271 174.900 -0.021 0.000 1.339 99 G CA -0.759 44.337 45.100 -0.005 0.000 0.803 99 G HN 0.294 nan 8.290 nan 0.000 0.482 100 K N -0.211 120.164 120.400 -0.042 0.000 2.207 100 K HA 0.616 4.936 4.320 0.000 0.000 0.255 100 K C -0.644 175.890 176.600 -0.110 0.000 0.941 100 K CA -0.723 55.518 56.287 -0.076 0.000 0.825 100 K CB 2.759 35.212 32.500 -0.078 0.000 1.119 100 K HN 0.229 nan 8.250 nan 0.000 0.430 101 V N 3.654 123.458 119.914 -0.182 0.000 2.455 101 V HA 0.061 4.181 4.120 0.000 0.000 0.273 101 V C 0.080 175.915 176.094 -0.432 0.000 1.045 101 V CA -0.220 61.900 62.300 -0.300 0.000 0.976 101 V CB 0.584 32.109 31.823 -0.496 0.000 0.993 101 V HN 0.795 nan 8.190 nan 0.000 0.475 102 E N 4.572 124.573 120.200 -0.332 0.000 2.199 102 E HA 0.519 4.869 4.350 0.000 0.000 0.269 102 E C -1.596 174.853 176.600 -0.253 0.000 0.899 102 E CA -0.809 55.401 56.400 -0.317 0.000 0.772 102 E CB 1.662 31.290 29.700 -0.120 0.000 1.155 102 E HN 0.352 nan 8.360 nan 0.000 0.408 103 F N 2.588 122.508 119.950 -0.049 0.000 2.421 103 F HA 0.329 4.856 4.527 0.000 0.000 0.358 103 F C 0.507 176.334 175.800 0.044 0.000 1.115 103 F CA -1.030 56.969 58.000 -0.002 0.000 1.160 103 F CB 0.402 39.375 39.000 -0.045 0.000 1.123 103 F HN 0.384 nan 8.300 nan 0.000 0.508 104 I N 2.916 123.652 120.570 0.277 0.000 2.533 104 I HA 0.015 4.186 4.170 0.000 0.000 0.284 104 I C 1.039 177.247 176.117 0.151 0.000 1.109 104 I CA 0.415 61.825 61.300 0.184 0.000 1.412 104 I CB 0.829 38.941 38.000 0.187 0.000 1.396 104 I HN 0.578 nan 8.210 nan 0.000 0.543 105 E N 2.585 122.850 120.200 0.108 0.000 2.244 105 E HA -0.042 4.309 4.350 0.000 0.000 0.196 105 E C 0.255 176.890 176.600 0.060 0.000 0.939 105 E CA 0.008 56.456 56.400 0.080 0.000 0.884 105 E CB -0.018 29.723 29.700 0.067 0.000 0.850 105 E HN 0.852 nan 8.360 nan 0.000 0.481 109 E N 1.704 121.922 120.200 0.031 0.000 2.106 109 E HA -0.087 4.263 4.350 0.000 0.000 0.192 109 E C 1.731 178.364 176.600 0.055 0.000 0.984 109 E CA 1.020 57.455 56.400 0.059 0.000 0.806 109 E CB 0.072 29.812 29.700 0.067 0.000 0.750 109 E HN 0.075 nan 8.360 nan 0.000 0.458 110 K N 0.590 121.005 120.400 0.024 0.000 2.057 110 K HA -0.104 4.217 4.320 0.000 0.000 0.207 110 K C 2.208 178.729 176.600 -0.131 0.000 1.049 110 K CA 1.002 57.281 56.287 -0.014 0.000 0.931 110 K CB -0.000 32.498 32.500 -0.003 0.000 0.714 110 K HN 0.005 nan 8.250 nan 0.000 0.440 111 R N -0.435 119.975 120.500 -0.150 0.000 2.081 111 R HA -0.170 4.171 4.340 0.000 0.000 0.235 111 R C 2.320 178.513 176.300 -0.179 0.000 1.131 111 R CA 1.661 57.596 56.100 -0.276 0.000 0.960 111 R CB -0.511 29.726 30.300 -0.105 0.000 0.856 111 R HN 0.346 nan 8.270 nan 0.000 0.436 112 H N 0.985 119.963 119.070 -0.153 0.000 2.290 112 H HA -0.076 4.480 4.556 0.000 0.000 0.298 112 H C 1.889 177.067 175.328 -0.251 0.000 1.087 112 H CA 2.087 58.045 56.048 -0.150 0.000 1.291 112 H CB -0.232 29.459 29.762 -0.119 0.000 1.369 112 H HN 0.228 nan 8.280 nan 0.000 0.492 113 A N 0.483 123.067 122.820 -0.394 0.000 1.902 113 A HA -0.099 4.221 4.320 0.000 0.000 0.217 113 A C 2.630 179.957 177.584 -0.429 0.000 1.181 113 A CA 1.557 53.230 52.037 -0.606 0.000 0.623 113 A CB -0.969 17.856 19.000 -0.292 0.000 0.818 113 A HN 0.482 nan 8.150 nan 0.000 0.443 114 L N -0.483 120.554 121.223 -0.310 0.000 2.127 114 L HA -0.210 4.131 4.340 0.000 0.000 0.211 114 L C 1.990 178.754 176.870 -0.178 0.000 1.089 114 L CA 1.365 56.048 54.840 -0.262 0.000 0.757 114 L CB -0.527 41.235 42.059 -0.495 0.000 0.899 114 L HN 0.295 nan 8.230 nan 0.000 0.434 115 D N 0.068 120.355 120.400 -0.189 0.000 2.117 115 D HA -0.131 4.510 4.640 0.000 0.000 0.198 115 D C 2.262 178.458 176.300 -0.172 0.000 0.982 115 D CA 1.193 55.138 54.000 -0.091 0.000 0.828 115 D CB -0.054 40.706 40.800 -0.067 0.000 0.967 115 D HN 0.291 nan 8.370 nan 0.000 0.464 116 I N 0.763 121.136 120.570 -0.328 0.000 2.286 116 I HA -0.174 3.996 4.170 0.000 0.000 0.248 116 I C 1.363 177.387 176.117 -0.154 0.000 1.115 116 I CA 0.405 61.533 61.300 -0.287 0.000 1.392 116 I CB -0.128 37.577 38.000 -0.492 0.000 1.065 116 I HN -0.068 nan 8.210 nan 0.000 0.418 120 H N -0.032 118.901 119.070 -0.229 0.000 2.491 120 H HA 0.285 4.842 4.556 0.000 0.000 0.290 120 H C 0.857 175.798 175.328 -0.645 0.000 1.050 120 H CA 2.518 58.270 56.048 -0.493 0.000 1.309 120 H CB 0.001 29.302 29.762 -0.769 0.000 1.392 120 H HN 0.600 nan 8.280 nan 0.000 0.554 121 Y N -2.124 118.051 120.300 -0.208 0.000 2.467 121 Y HA 0.271 4.821 4.550 0.000 0.000 0.259 121 Y C 0.707 176.546 175.900 -0.101 0.000 1.084 121 Y CA 0.518 58.497 58.100 -0.202 0.000 1.275 121 Y CB 0.914 39.287 38.460 -0.145 0.000 1.208 121 Y HN 0.093 nan 8.280 nan 0.000 0.511 122 T N -1.487 113.111 114.554 0.073 0.000 2.802 122 T HA 0.246 4.596 4.350 0.000 0.000 0.311 122 T C -0.108 174.638 174.700 0.077 0.000 1.405 122 T CA -0.569 61.583 62.100 0.088 0.000 1.016 122 T CB 1.594 70.566 68.868 0.174 0.000 1.352 122 T HN -0.264 nan 8.240 nan 0.000 0.498 123 K N 1.219 121.660 120.400 0.068 0.000 2.374 123 K HA 0.250 4.571 4.320 0.000 0.000 0.196 123 K C -0.139 176.513 176.600 0.086 0.000 1.023 123 K CA -0.053 56.269 56.287 0.058 0.000 1.103 123 K CB -0.338 32.181 32.500 0.031 0.000 0.848 123 K HN 0.655 nan 8.250 nan 0.000 0.528 124 D N 1.880 122.356 120.400 0.128 0.000 2.382 124 D HA 0.212 4.853 4.640 0.000 0.000 0.240 124 D C 0.556 176.957 176.300 0.168 0.000 1.146 124 D CA 0.513 54.577 54.000 0.108 0.000 0.897 124 D CB 0.381 41.229 40.800 0.079 0.000 1.197 124 D HN 0.325 nan 8.370 nan 0.000 0.432 125 Q N 1.616 121.450 119.800 0.055 0.000 2.294 125 Q HA 0.418 4.758 4.340 0.000 0.000 0.257 125 Q C -0.921 175.069 176.000 -0.016 0.000 0.955 125 Q CA -0.354 55.493 55.803 0.073 0.000 0.936 125 Q CB 0.112 28.860 28.738 0.016 0.000 1.188 125 Q HN 0.420 nan 8.270 nan 0.000 0.420 126 F N 1.197 121.099 119.950 -0.080 0.000 2.436 126 F HA 0.548 5.075 4.527 0.000 0.000 0.340 126 F C 0.613 176.211 175.800 -0.337 0.000 1.113 126 F CA -0.437 57.417 58.000 -0.243 0.000 1.022 126 F CB 2.497 41.311 39.000 -0.311 0.000 1.128 126 F HN 0.542 nan 8.300 nan 0.000 0.466 127 S N 2.303 117.827 115.700 -0.293 0.000 2.651 127 S HA 0.653 5.123 4.470 0.000 0.000 0.291 127 S C -1.583 172.708 174.600 -0.516 0.000 1.141 127 S CA -0.540 57.511 58.200 -0.247 0.000 1.027 127 S CB 1.026 64.167 63.200 -0.098 0.000 1.043 127 S HN 0.385 nan 8.310 nan 0.000 0.530 128 Y N 0.771 121.124 120.300 0.089 0.000 2.322 128 Y HA 0.343 4.894 4.550 0.000 0.000 0.324 128 Y C 0.595 176.527 175.900 0.052 0.000 1.027 128 Y CA -1.015 57.133 58.100 0.080 0.000 1.179 128 Y CB 0.874 39.385 38.460 0.085 0.000 1.136 128 Y HN 0.700 nan 8.280 nan 0.000 0.449 129 S N 0.282 116.070 115.700 0.147 0.000 2.580 129 S HA -0.002 4.469 4.470 0.000 0.000 0.266 129 S C 0.676 175.344 174.600 0.112 0.000 1.354 129 S CA -0.183 58.077 58.200 0.100 0.000 1.008 129 S CB 0.882 64.119 63.200 0.061 0.000 0.898 129 S HN 0.649 nan 8.310 nan 0.000 0.555 130 D N 2.149 122.596 120.400 0.078 0.000 2.104 130 D HA -0.001 4.639 4.640 0.000 0.000 0.194 130 D C -0.593 175.742 176.300 0.058 0.000 0.994 130 D CA 1.348 55.387 54.000 0.065 0.000 0.830 130 D CB -1.886 38.941 40.800 0.046 0.000 0.959 130 D HN 0.502 nan 8.370 nan 0.000 0.452 131 P HA -0.076 nan 4.420 nan 0.000 0.218 131 P C 1.114 178.444 177.300 0.050 0.000 1.148 131 P CA 1.798 64.923 63.100 0.041 0.000 0.822 131 P CB -0.024 31.695 31.700 0.032 0.000 0.784 132 A N -0.667 122.196 122.820 0.072 0.000 1.898 132 A HA -0.136 4.185 4.320 0.000 0.000 0.216 132 A C 2.293 179.938 177.584 0.101 0.000 1.181 132 A CA 1.672 53.765 52.037 0.094 0.000 0.620 132 A CB -1.643 17.440 19.000 0.138 0.000 0.819 132 A HN 0.026 nan 8.150 nan 0.000 0.442 133 V N -0.097 119.880 119.914 0.105 0.000 2.343 133 V HA -0.256 3.864 4.120 0.000 0.000 0.247 133 V C 2.584 178.703 176.094 0.042 0.000 1.051 133 V CA 2.175 64.512 62.300 0.062 0.000 1.036 133 V CB -0.843 31.006 31.823 0.042 0.000 0.654 133 V HN 0.511 nan 8.190 nan 0.000 0.451 134 R N 0.316 120.840 120.500 0.040 0.000 2.105 134 R HA -0.142 4.198 4.340 0.000 0.000 0.239 134 R C 1.950 178.261 176.300 0.019 0.000 1.135 134 R CA 1.551 57.667 56.100 0.027 0.000 0.967 134 R CB -0.313 30.001 30.300 0.024 0.000 0.861 134 R HN 0.486 nan 8.270 nan 0.000 0.442 135 N N 0.385 119.098 118.700 0.022 0.000 2.461 135 N HA -0.026 4.714 4.740 0.000 0.000 0.188 135 N C -0.277 175.236 175.510 0.005 0.000 1.134 135 N CA 0.457 53.513 53.050 0.010 0.000 0.878 135 N CB 0.520 39.014 38.487 0.012 0.000 0.972 135 N HN 0.052 nan 8.380 nan 0.000 0.456 136 V N -2.314 117.610 119.914 0.016 0.000 2.680 136 V HA 0.506 4.626 4.120 0.000 0.000 0.309 136 V C -0.145 175.977 176.094 0.046 0.000 1.052 136 V CA -1.157 61.158 62.300 0.024 0.000 0.908 136 V CB 2.412 34.253 31.823 0.030 0.000 1.001 136 V HN -0.233 nan 8.190 nan 0.000 0.431 137 K N 2.536 122.980 120.400 0.073 0.000 2.211 137 K HA 0.720 5.040 4.320 0.000 0.000 0.275 137 K C -1.215 175.603 176.600 0.363 0.000 1.024 137 K CA -0.583 55.770 56.287 0.109 0.000 0.887 137 K CB 1.979 34.403 32.500 -0.126 0.000 1.084 137 K HN 0.686 nan 8.250 nan 0.000 0.463 138 V N 4.013 124.168 119.914 0.401 0.000 2.384 138 V HA 0.289 4.409 4.120 0.000 0.000 0.287 138 V C -0.902 175.592 176.094 0.667 0.000 1.020 138 V CA -0.975 61.603 62.300 0.465 0.000 0.850 138 V CB 0.599 32.578 31.823 0.260 0.000 0.987 138 V HN 0.663 nan 8.190 nan 0.000 0.436 139 W N 3.697 125.179 121.300 0.303 0.000 2.361 139 W HA 0.607 5.267 4.660 0.000 0.000 0.309 139 W C 0.229 176.835 176.519 0.145 0.000 1.122 139 W CA -1.322 56.172 57.345 0.249 0.000 1.208 139 W CB 0.784 30.369 29.460 0.210 0.000 1.246 139 W HN 0.406 nan 8.180 nan 0.000 0.490 140 K N 2.157 122.713 120.400 0.259 0.000 2.244 140 K HA 0.643 4.963 4.320 0.000 0.000 0.260 140 K C -1.438 175.137 176.600 -0.041 0.000 0.951 140 K CA -0.517 55.800 56.287 0.050 0.000 0.826 140 K CB 1.355 33.912 32.500 0.094 0.000 1.108 140 K HN 0.304 nan 8.250 nan 0.000 0.433 141 V N 6.193 126.025 119.914 -0.137 0.000 2.380 141 V HA 0.269 4.389 4.120 0.000 0.000 0.268 141 V C -2.456 173.572 176.094 -0.111 0.000 1.008 141 V CA -1.868 60.387 62.300 -0.076 0.000 0.823 141 V CB 0.948 32.776 31.823 0.008 0.000 1.053 141 V HN 0.793 nan 8.190 nan 0.000 0.446 142 P HA 0.114 nan 4.420 nan 0.000 0.267 142 P C -0.192 177.092 177.300 -0.026 0.000 1.205 142 P CA 0.189 63.248 63.100 -0.069 0.000 0.765 142 P CB 0.833 32.505 31.700 -0.047 0.000 0.828 143 V N 4.524 124.441 119.914 0.004 0.000 2.408 143 V HA 0.046 4.167 4.120 0.000 0.000 0.267 143 V C 1.039 177.148 176.094 0.026 0.000 1.047 143 V CA 0.470 62.792 62.300 0.038 0.000 0.937 143 V CB 0.722 32.603 31.823 0.097 0.000 0.999 143 V HN 0.546 nan 8.190 nan 0.000 0.472 144 D N 2.906 123.315 120.400 0.016 0.000 2.240 144 D HA 0.046 4.686 4.640 0.000 0.000 0.206 144 D C 0.765 177.074 176.300 0.014 0.000 0.963 144 D CA 0.777 54.783 54.000 0.010 0.000 0.863 144 D CB 0.860 41.661 40.800 0.002 0.000 0.973 144 D HN 0.678 nan 8.370 nan 0.000 0.501 148 G N -0.085 108.715 108.800 -0.001 0.000 2.619 148 G HA2 0.735 4.696 3.960 0.000 0.000 0.296 148 G HA3 0.735 4.696 3.960 0.000 0.000 0.296 148 G C -1.855 173.054 174.900 0.016 0.000 1.334 148 G CA -1.017 44.084 45.100 0.003 0.000 0.934 148 G HN 0.750 nan 8.290 nan 0.000 0.476 149 K N 0.139 120.556 120.400 0.029 0.000 2.525 149 K HA 0.574 4.894 4.320 0.000 0.000 0.254 149 K C -1.171 175.466 176.600 0.061 0.000 0.934 149 K CA -0.481 55.834 56.287 0.045 0.000 0.802 149 K CB 2.587 35.120 32.500 0.055 0.000 1.295 149 K HN 0.368 nan 8.250 nan 0.000 0.433 150 V N 4.557 124.508 119.914 0.062 0.000 2.427 150 V HA 0.481 4.602 4.120 0.000 0.000 0.286 150 V C -0.752 175.417 176.094 0.126 0.000 1.034 150 V CA -0.660 61.685 62.300 0.075 0.000 0.893 150 V CB 0.975 32.815 31.823 0.027 0.000 0.982 150 V HN 0.688 nan 8.190 nan 0.000 0.452 151 F N 3.651 123.596 119.950 -0.009 0.000 2.444 151 F HA 0.795 5.323 4.527 0.001 0.000 0.342 151 F C 0.464 176.252 175.800 -0.019 0.000 1.121 151 F CA -0.450 57.543 58.000 -0.013 0.000 0.997 151 F CB 1.526 40.521 39.000 -0.008 0.000 1.130 151 F HN 0.537 nan 8.300 nan 0.000 0.454 152 G N 7.203 115.525 108.800 -0.797 0.000 2.533 152 G HA2 0.499 4.459 3.960 0.000 0.000 0.310 152 G HA3 0.499 4.459 3.960 0.000 0.000 0.310 152 G C -2.084 172.261 174.900 -0.925 0.000 1.266 152 G CA -0.572 44.141 45.100 -0.644 0.000 0.967 152 G HN 0.657 nan 8.290 nan 0.000 0.493 153 L N 2.965 123.809 121.223 -0.632 0.000 2.264 153 L HA 0.649 4.989 4.340 0.000 0.000 0.289 153 L C 0.070 176.853 176.870 -0.146 0.000 1.044 153 L CA -0.879 53.778 54.840 -0.305 0.000 0.807 153 L CB 0.892 43.034 42.059 0.137 0.000 1.192 153 L HN 0.447 nan 8.230 nan 0.000 0.425 154 R N 3.943 124.299 120.500 -0.241 0.000 2.637 154 R HA 0.911 5.251 4.340 0.000 0.000 0.291 154 R C -1.502 174.659 176.300 -0.232 0.000 0.963 154 R CA -0.549 55.445 56.100 -0.177 0.000 0.901 154 R CB 1.937 32.109 30.300 -0.214 0.000 1.160 154 R HN 0.845 nan 8.270 nan 0.000 0.457 155 A N 2.859 125.612 122.820 -0.111 0.000 2.515 155 A HA 0.546 4.866 4.320 0.000 0.000 0.298 155 A C -1.704 175.826 177.584 -0.089 0.000 1.059 155 A CA -0.803 51.136 52.037 -0.164 0.000 0.698 155 A CB 1.847 20.662 19.000 -0.309 0.000 1.289 155 A HN 0.639 nan 8.150 nan 0.000 0.404 156 D N 0.591 120.961 120.400 -0.051 0.000 2.419 156 D HA 0.510 5.151 4.640 0.000 0.000 0.234 156 D C -0.160 176.151 176.300 0.019 0.000 1.014 156 D CA -0.294 53.691 54.000 -0.026 0.000 0.919 156 D CB 1.390 42.175 40.800 -0.026 0.000 1.366 156 D HN 0.598 nan 8.370 nan 0.000 0.490 157 E N 0.000 120.207 120.200 0.011 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.436 56.400 0.060 0.000 0.976 157 E CB 0.000 29.737 29.700 0.061 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440