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 2zgt_1_B DATA FIRST_RESID 1 DATA SEQUENCE QGVNIYNISA GTSVDLAAPV TTGDIVTFFS SALXXXXXXX XXXNTTLNLF DATA SEQUENCE AENGAYLLHI AFRLQENVII FNSRQPDGPW LVEQRVSDVA XXGAGIDGKA DATA SEQUENCE MVTVFDHGDK YQVVINEKTV IQYTKQISGL TSSLSYNATX XXXXXXTVVE DATA SEQUENCE AVTYTGLALE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.029 176.000 0.049 0.000 1.003 1 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 1 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 2 G N -0.229 108.601 108.800 0.050 0.000 2.702 2 G HA2 0.616 4.594 3.960 0.029 0.000 0.296 2 G HA3 0.616 4.594 3.960 0.029 0.000 0.296 2 G C -1.685 173.193 174.900 -0.036 0.000 1.463 2 G CA -0.576 44.529 45.100 0.010 0.000 0.890 2 G HN 0.375 nan 8.290 nan 0.000 0.534 3 V N 1.653 121.511 119.914 -0.093 0.000 2.547 3 V HA 0.609 4.746 4.120 0.029 0.000 0.299 3 V C -0.500 175.480 176.094 -0.190 0.000 1.040 3 V CA -1.015 61.151 62.300 -0.223 0.000 0.913 3 V CB 1.893 33.573 31.823 -0.239 0.000 0.992 3 V HN 0.694 nan 8.190 nan 0.000 0.449 4 N N 3.311 121.879 118.700 -0.221 0.000 2.500 4 N HA 0.519 5.276 4.740 0.029 0.000 0.291 4 N C -1.300 174.041 175.510 -0.281 0.000 1.092 4 N CA -0.364 52.541 53.050 -0.240 0.000 0.890 4 N CB 2.520 40.937 38.487 -0.116 0.000 1.466 4 N HN 0.422 nan 8.380 nan 0.000 0.507 5 I N 2.253 122.599 120.570 -0.373 0.000 2.566 5 I HA 0.440 4.628 4.170 0.029 0.000 0.303 5 I C -0.499 175.330 176.117 -0.479 0.000 0.983 5 I CA -0.225 60.922 61.300 -0.256 0.000 1.235 5 I CB 0.504 38.396 38.000 -0.179 0.000 1.386 5 I HN 0.373 nan 8.210 nan 0.000 0.494 6 Y N 1.809 122.084 120.300 -0.042 0.000 2.644 6 Y HA 0.512 5.075 4.550 0.022 0.000 0.338 6 Y C -0.506 175.394 175.900 0.000 0.000 1.119 6 Y CA -1.068 57.019 58.100 -0.021 0.000 1.060 6 Y CB 1.612 40.059 38.460 -0.021 0.000 1.294 6 Y HN 0.388 nan 8.280 nan 0.000 0.472 7 N N 1.118 119.934 118.700 0.192 0.000 2.549 7 N HA 0.493 5.250 4.740 0.029 0.000 0.281 7 N C -1.799 173.794 175.510 0.138 0.000 1.084 7 N CA -0.230 52.892 53.050 0.120 0.000 0.862 7 N CB 0.972 39.501 38.487 0.069 0.000 1.333 7 N HN 0.442 nan 8.380 nan 0.000 0.523 8 I N 1.392 122.044 120.570 0.137 0.000 2.330 8 I HA 0.299 4.487 4.170 0.029 0.000 0.286 8 I C 0.095 176.341 176.117 0.216 0.000 1.025 8 I CA -0.486 60.918 61.300 0.174 0.000 1.197 8 I CB 1.202 39.331 38.000 0.215 0.000 1.358 8 I HN 0.301 nan 8.210 nan 0.000 0.467 9 S N 4.392 120.213 115.700 0.203 0.000 2.564 9 S HA 0.408 4.895 4.470 0.029 0.000 0.278 9 S C 0.546 175.325 174.600 0.298 0.000 1.333 9 S CA -0.690 57.642 58.200 0.219 0.000 1.048 9 S CB 1.166 64.442 63.200 0.127 0.000 0.900 9 S HN 0.708 nan 8.310 nan 0.000 0.505 10 A N 1.955 124.959 122.820 0.306 0.000 2.546 10 A HA 0.473 4.810 4.320 0.029 0.000 0.243 10 A C 1.460 179.007 177.584 -0.060 0.000 1.063 10 A CA 0.345 52.352 52.037 -0.051 0.000 0.757 10 A CB -0.982 17.948 19.000 -0.118 0.000 0.991 10 A HN 1.774 nan 8.150 nan 0.000 0.503 11 G N 1.547 110.273 108.800 -0.124 0.000 2.157 11 G HA2 -0.069 3.908 3.960 0.029 0.000 0.239 11 G HA3 -0.069 3.908 3.960 0.029 0.000 0.239 11 G C 0.406 175.316 174.900 0.018 0.000 0.982 11 G CA 1.013 46.087 45.100 -0.042 0.000 0.650 11 G HN 2.346 nan 8.290 nan 0.000 0.527 12 T N -2.203 112.385 114.554 0.057 0.000 2.864 12 T HA 0.879 5.246 4.350 0.029 0.000 0.289 12 T C -0.099 174.668 174.700 0.112 0.000 1.082 12 T CA 0.477 62.621 62.100 0.074 0.000 1.009 12 T CB 2.222 71.136 68.868 0.077 0.000 1.234 12 T HN 1.621 nan 8.240 nan 0.000 0.526 13 S N -0.629 115.119 115.700 0.079 0.000 2.661 13 S HA 0.862 5.350 4.470 0.029 0.000 0.285 13 S C -0.649 173.985 174.600 0.058 0.000 1.138 13 S CA -0.435 57.819 58.200 0.089 0.000 0.855 13 S CB 1.289 64.510 63.200 0.034 0.000 1.136 13 S HN 1.909 nan 8.310 nan 0.000 0.484 14 V N -1.480 118.458 119.914 0.040 0.000 2.709 14 V HA 0.627 4.764 4.120 0.029 0.000 0.308 14 V C -1.446 174.634 176.094 -0.024 0.000 1.062 14 V CA -0.832 61.480 62.300 0.021 0.000 0.901 14 V CB 1.772 33.620 31.823 0.041 0.000 1.003 14 V HN 0.893 nan 8.190 nan 0.000 0.425 15 D N 4.079 124.486 120.400 0.011 0.000 2.312 15 D HA 0.423 5.080 4.640 0.029 0.000 0.252 15 D C -0.003 176.321 176.300 0.039 0.000 1.150 15 D CA 0.180 54.184 54.000 0.007 0.000 0.870 15 D CB 1.901 42.712 40.800 0.018 0.000 1.153 15 D HN 0.579 nan 8.370 nan 0.000 0.457 16 L N 1.953 123.170 121.223 -0.011 0.000 2.416 16 L HA 0.143 4.500 4.340 0.029 0.000 0.272 16 L C 1.689 178.643 176.870 0.140 0.000 1.161 16 L CA -0.470 54.396 54.840 0.043 0.000 0.845 16 L CB 1.034 43.062 42.059 -0.053 0.000 1.119 16 L HN 0.441 nan 8.230 nan 0.000 0.464 17 A N 3.365 126.329 122.820 0.240 0.000 1.898 17 A HA 0.138 4.475 4.320 0.029 0.000 0.216 17 A C 1.063 178.698 177.584 0.085 0.000 1.181 17 A CA 1.405 53.515 52.037 0.123 0.000 0.620 17 A CB -0.175 18.871 19.000 0.077 0.000 0.819 17 A HN 0.733 nan 8.150 nan 0.000 0.442 18 A N 0.571 123.452 122.820 0.102 0.000 2.304 18 A HA 0.635 4.972 4.320 0.029 0.000 0.314 18 A C -2.698 174.923 177.584 0.062 0.000 1.187 18 A CA -1.880 50.197 52.037 0.067 0.000 0.810 18 A CB 0.734 19.767 19.000 0.056 0.000 1.183 18 A HN 0.243 nan 8.150 nan 0.000 0.487 19 P HA 0.206 nan 4.420 nan 0.000 0.272 19 P C -0.472 176.855 177.300 0.044 0.000 1.223 19 P CA -0.009 63.115 63.100 0.041 0.000 0.784 19 P CB 1.080 32.805 31.700 0.042 0.000 0.923 20 V N 2.564 122.502 119.914 0.041 0.000 2.383 20 V HA 0.299 4.436 4.120 0.029 0.000 0.275 20 V C 0.961 177.104 176.094 0.082 0.000 1.036 20 V CA 0.365 62.696 62.300 0.053 0.000 0.889 20 V CB 0.837 32.677 31.823 0.027 0.000 0.985 20 V HN 0.741 nan 8.190 nan 0.000 0.459 21 T N 2.931 117.536 114.554 0.086 0.000 2.718 21 T HA 0.335 4.702 4.350 0.029 0.000 0.267 21 T C 0.115 174.876 174.700 0.101 0.000 0.957 21 T CA -0.332 61.823 62.100 0.091 0.000 1.025 21 T CB 1.619 70.530 68.868 0.071 0.000 1.355 21 T HN 0.610 nan 8.240 nan 0.000 0.572 22 T N 1.456 116.063 114.554 0.088 0.000 2.871 22 T HA 0.404 4.771 4.350 0.029 0.000 0.296 22 T C 1.202 175.967 174.700 0.108 0.000 0.998 22 T CA 1.273 63.430 62.100 0.095 0.000 1.162 22 T CB -0.098 68.814 68.868 0.073 0.000 0.947 22 T HN 1.139 nan 8.240 nan 0.000 0.536 23 G N 3.146 112.030 108.800 0.141 0.000 2.157 23 G HA2 -0.179 3.798 3.960 0.029 0.000 0.239 23 G HA3 -0.179 3.798 3.960 0.029 0.000 0.239 23 G C -0.295 174.691 174.900 0.144 0.000 0.982 23 G CA -0.331 44.861 45.100 0.153 0.000 0.650 23 G HN 0.673 nan 8.290 nan 0.000 0.527 24 D N 0.055 120.531 120.400 0.127 0.000 2.217 24 D HA 0.706 5.364 4.640 0.029 0.000 0.248 24 D C 0.796 177.135 176.300 0.066 0.000 1.008 24 D CA -0.204 53.860 54.000 0.107 0.000 0.914 24 D CB 1.554 42.409 40.800 0.091 0.000 1.182 24 D HN 0.300 nan 8.370 nan 0.000 0.451 25 I N 0.304 120.901 120.570 0.045 0.000 2.750 25 I HA 0.562 4.749 4.170 0.029 0.000 0.308 25 I C -0.428 175.657 176.117 -0.054 0.000 1.016 25 I CA -1.182 60.056 61.300 -0.103 0.000 1.098 25 I CB 2.229 40.121 38.000 -0.181 0.000 1.279 25 I HN -0.045 nan 8.210 nan 0.000 0.454 26 V N 3.114 122.909 119.914 -0.199 0.000 2.752 26 V HA 0.523 4.660 4.120 0.029 0.000 0.302 26 V C -1.126 174.756 176.094 -0.353 0.000 1.133 26 V CA 0.183 62.331 62.300 -0.254 0.000 0.919 26 V CB 2.235 33.862 31.823 -0.327 0.000 1.026 26 V HN 0.836 nan 8.190 nan 0.000 0.429 27 T N 7.718 122.046 114.554 -0.376 0.000 2.841 27 T HA 0.653 5.020 4.350 0.029 0.000 0.285 27 T C -0.943 173.376 174.700 -0.636 0.000 0.991 27 T CA -0.051 61.782 62.100 -0.445 0.000 0.966 27 T CB 0.960 69.584 68.868 -0.408 0.000 0.962 27 T HN 0.449 nan 8.240 nan 0.000 0.438 28 F N 2.248 121.948 119.950 -0.416 0.000 2.399 28 F HA 0.633 5.177 4.527 0.028 0.000 0.334 28 F C -0.133 175.326 175.800 -0.569 0.000 1.097 28 F CA -1.159 56.634 58.000 -0.345 0.000 1.076 28 F CB 0.817 39.692 39.000 -0.208 0.000 1.162 28 F HN 0.451 nan 8.300 nan 0.000 0.495 29 F N 1.442 121.437 119.950 0.075 0.000 2.402 29 F HA 0.446 4.991 4.527 0.030 0.000 0.355 29 F C 0.121 175.888 175.800 -0.055 0.000 1.123 29 F CA -0.585 57.419 58.000 0.008 0.000 1.021 29 F CB 1.801 40.795 39.000 -0.009 0.000 1.160 29 F HN 0.314 nan 8.300 nan 0.000 0.451 30 S N 1.680 117.397 115.700 0.029 0.000 2.707 30 S HA 0.337 4.825 4.470 0.029 0.000 0.303 30 S C 0.490 175.059 174.600 -0.051 0.000 1.132 30 S CA -0.535 57.618 58.200 -0.079 0.000 1.046 30 S CB 1.218 64.296 63.200 -0.204 0.000 1.004 30 S HN 0.558 nan 8.310 nan 0.000 0.483 31 S N 3.771 119.450 115.700 -0.034 0.000 2.383 31 S HA -0.004 4.483 4.470 0.029 0.000 0.227 31 S C 1.770 176.350 174.600 -0.034 0.000 1.026 31 S CA 1.020 59.209 58.200 -0.019 0.000 0.981 31 S CB -0.312 62.883 63.200 -0.008 0.000 0.818 31 S HN 0.964 nan 8.310 nan 0.000 0.472 32 A N 0.987 123.781 122.820 -0.044 0.000 2.176 32 A HA 0.408 4.746 4.320 0.029 0.000 0.214 32 A C 0.412 177.939 177.584 -0.095 0.000 1.327 32 A CA 0.466 52.479 52.037 -0.040 0.000 1.015 32 A CB -0.640 18.367 19.000 0.012 0.000 0.818 32 A HN 0.404 nan 8.150 nan 0.000 0.500 45 T N -0.265 114.286 114.554 -0.005 0.000 2.957 45 T HA 0.550 4.917 4.350 0.029 0.000 0.336 45 T C -1.515 173.214 174.700 0.049 0.000 1.462 45 T CA -0.356 61.727 62.100 -0.028 0.000 1.073 45 T CB 1.759 70.589 68.868 -0.064 0.000 1.319 45 T HN 0.205 nan 8.240 nan 0.000 0.485 46 T N 0.384 114.931 114.554 -0.011 0.000 2.909 46 T HA 0.830 5.197 4.350 0.029 0.000 0.299 46 T C -1.288 173.393 174.700 -0.032 0.000 1.073 46 T CA -0.876 61.207 62.100 -0.029 0.000 0.999 46 T CB 1.113 69.957 68.868 -0.041 0.000 1.098 46 T HN 0.484 nan 8.240 nan 0.000 0.477 47 L N 2.445 123.584 121.223 -0.140 0.000 2.362 47 L HA 0.658 5.015 4.340 0.029 0.000 0.271 47 L C -0.392 176.347 176.870 -0.219 0.000 1.002 47 L CA -1.029 53.631 54.840 -0.300 0.000 0.818 47 L CB 1.999 43.612 42.059 -0.743 0.000 1.298 47 L HN 0.717 nan 8.230 nan 0.000 0.420 48 N N 3.418 122.043 118.700 -0.126 0.000 2.242 48 N HA 0.528 5.285 4.740 0.029 0.000 0.292 48 N C -1.434 174.009 175.510 -0.112 0.000 1.125 48 N CA -0.587 52.373 53.050 -0.150 0.000 0.783 48 N CB 3.064 41.348 38.487 -0.337 0.000 1.558 48 N HN 0.375 nan 8.380 nan 0.000 0.472 49 L N 2.487 123.590 121.223 -0.200 0.000 2.301 49 L HA 0.483 4.840 4.340 0.029 0.000 0.278 49 L C -0.768 176.003 176.870 -0.166 0.000 1.022 49 L CA -0.480 54.292 54.840 -0.114 0.000 0.854 49 L CB 0.223 42.179 42.059 -0.172 0.000 1.226 49 L HN 0.364 nan 8.230 nan 0.000 0.429 50 F N 1.602 121.516 119.950 -0.061 0.000 2.399 50 F HA 0.592 5.135 4.527 0.028 0.000 0.334 50 F C 0.911 176.683 175.800 -0.047 0.000 1.097 50 F CA -0.373 57.562 58.000 -0.109 0.000 1.076 50 F CB 1.697 40.587 39.000 -0.183 0.000 1.162 50 F HN 0.475 nan 8.300 nan 0.000 0.495 51 A N 2.043 124.990 122.820 0.210 0.000 2.242 51 A HA 0.304 4.641 4.320 0.029 0.000 0.304 51 A C 1.292 178.924 177.584 0.080 0.000 1.100 51 A CA -0.465 51.648 52.037 0.127 0.000 0.860 51 A CB 0.530 19.599 19.000 0.116 0.000 1.168 51 A HN 0.782 nan 8.150 nan 0.000 0.503 52 E N 0.715 120.945 120.200 0.049 0.000 2.058 52 E HA -0.204 4.164 4.350 0.029 0.000 0.194 52 E C 1.067 177.668 176.600 0.002 0.000 0.997 52 E CA 1.862 58.272 56.400 0.017 0.000 0.801 52 E CB -0.271 29.440 29.700 0.019 0.000 0.746 52 E HN 0.795 nan 8.360 nan 0.000 0.450 53 N N -0.332 118.379 118.700 0.018 0.000 2.471 53 N HA 0.017 4.774 4.740 0.029 0.000 0.205 53 N C 0.962 176.475 175.510 0.005 0.000 1.251 53 N CA 0.971 54.027 53.050 0.009 0.000 0.843 53 N CB -0.189 38.309 38.487 0.020 0.000 1.044 53 N HN 0.150 nan 8.380 nan 0.000 0.461 54 G N -2.041 106.753 108.800 -0.010 0.000 2.155 54 G HA2 -0.230 3.747 3.960 0.029 0.000 0.257 54 G HA3 -0.230 3.747 3.960 0.029 0.000 0.257 54 G C 0.233 175.195 174.900 0.103 0.000 0.983 54 G CA 0.244 45.318 45.100 -0.043 0.000 0.676 54 G HN 0.873 nan 8.290 nan 0.000 0.528 55 A N -0.597 122.313 122.820 0.150 0.000 2.322 55 A HA 0.689 5.026 4.320 0.029 0.000 0.269 55 A C -0.102 177.626 177.584 0.240 0.000 1.094 55 A CA -0.458 51.693 52.037 0.191 0.000 0.807 55 A CB 0.497 19.572 19.000 0.125 0.000 1.047 55 A HN 0.602 nan 8.150 nan 0.000 0.487 56 Y N 2.700 123.019 120.300 0.031 0.000 2.600 56 Y HA 0.144 4.711 4.550 0.028 0.000 0.351 56 Y C 0.962 176.870 175.900 0.014 0.000 1.042 56 Y CA -0.600 57.434 58.100 -0.110 0.000 1.333 56 Y CB 0.508 38.871 38.460 -0.162 0.000 1.172 56 Y HN 0.557 nan 8.280 nan 0.000 0.517 57 L N 2.690 124.003 121.223 0.150 0.000 2.017 57 L HA -0.117 4.240 4.340 0.029 0.000 0.208 57 L C 0.245 177.287 176.870 0.286 0.000 1.073 57 L CA 1.284 56.278 54.840 0.258 0.000 0.745 57 L CB -0.629 41.602 42.059 0.286 0.000 0.894 57 L HN 0.473 nan 8.230 nan 0.000 0.432 58 L N -1.539 119.725 121.223 0.068 0.000 2.470 58 L HA 0.374 4.732 4.340 0.029 0.000 0.268 58 L C -1.193 175.681 176.870 0.005 0.000 0.964 58 L CA -0.587 54.209 54.840 -0.074 0.000 0.839 58 L CB 1.371 43.152 42.059 -0.464 0.000 1.276 58 L HN 0.212 nan 8.230 nan 0.000 0.403 59 H N 5.344 124.398 119.070 -0.026 0.000 2.718 59 H HA 0.610 5.184 4.556 0.030 0.000 0.295 59 H C -1.218 173.980 175.328 -0.217 0.000 1.051 59 H CA -0.505 55.531 56.048 -0.020 0.000 1.260 59 H CB 0.630 30.486 29.762 0.157 0.000 1.403 59 H HN 0.612 nan 8.280 nan 0.000 0.488 60 I N 4.529 124.732 120.570 -0.613 0.000 2.304 60 I HA 0.457 4.645 4.170 0.029 0.000 0.291 60 I C -0.095 175.509 176.117 -0.856 0.000 1.018 60 I CA -0.694 60.120 61.300 -0.810 0.000 1.260 60 I CB 1.250 38.932 38.000 -0.529 0.000 1.390 60 I HN 0.663 nan 8.210 nan 0.000 0.475 61 A N 7.174 129.419 122.820 -0.959 0.000 2.291 61 A HA 0.706 5.043 4.320 0.029 0.000 0.311 61 A C -0.923 176.343 177.584 -0.531 0.000 1.224 61 A CA -0.373 51.298 52.037 -0.609 0.000 0.821 61 A CB 0.276 18.957 19.000 -0.531 0.000 1.172 61 A HN 0.522 nan 8.150 nan 0.000 0.494 62 F N 2.042 121.812 119.950 -0.299 0.000 2.375 62 F HA 0.406 4.951 4.527 0.029 0.000 0.362 62 F C 0.978 176.685 175.800 -0.155 0.000 1.129 62 F CA 0.030 57.903 58.000 -0.211 0.000 1.154 62 F CB 1.117 40.023 39.000 -0.156 0.000 1.205 62 F HN 0.494 nan 8.300 nan 0.000 0.513 63 R N 4.948 125.429 120.500 -0.031 0.000 2.272 63 R HA 0.380 4.737 4.340 0.029 0.000 0.323 63 R C 0.617 176.914 176.300 -0.006 0.000 1.002 63 R CA -0.336 55.746 56.100 -0.031 0.000 0.900 63 R CB 0.951 31.206 30.300 -0.076 0.000 1.151 63 R HN 0.721 nan 8.270 nan 0.000 0.507 64 L N 1.198 122.430 121.223 0.015 0.000 1.993 64 L HA -0.150 4.208 4.340 0.029 0.000 0.206 64 L C 2.339 179.210 176.870 0.002 0.000 1.074 64 L CA 0.870 55.720 54.840 0.017 0.000 0.746 64 L CB -0.495 41.575 42.059 0.018 0.000 0.896 64 L HN 0.576 nan 8.230 nan 0.000 0.435 65 Q N 1.077 120.875 119.800 -0.004 0.000 2.522 65 Q HA -0.207 4.150 4.340 0.029 0.000 0.216 65 Q C 1.157 177.150 176.000 -0.012 0.000 0.986 65 Q CA 1.428 57.226 55.803 -0.007 0.000 0.901 65 Q CB 0.077 28.809 28.738 -0.010 0.000 0.954 65 Q HN 0.637 nan 8.270 nan 0.000 0.502 66 E N -0.226 119.964 120.200 -0.017 0.000 2.526 66 E HA 0.074 4.441 4.350 0.029 0.000 0.208 66 E C -0.423 176.166 176.600 -0.019 0.000 0.997 66 E CA -0.241 56.146 56.400 -0.022 0.000 0.961 66 E CB 0.439 30.117 29.700 -0.036 0.000 1.030 66 E HN 0.288 nan 8.360 nan 0.000 0.483 67 N N 1.117 119.809 118.700 -0.012 0.000 2.671 67 N HA -0.164 4.594 4.740 0.029 0.000 0.261 67 N C -1.048 174.453 175.510 -0.015 0.000 1.053 67 N CA 0.797 53.843 53.050 -0.006 0.000 0.732 67 N CB -1.051 37.435 38.487 -0.002 0.000 0.887 67 N HN 0.128 nan 8.380 nan 0.000 0.546 68 V N 0.150 120.045 119.914 -0.031 0.000 3.174 68 V HA 0.485 4.622 4.120 0.029 0.000 0.280 68 V C -1.279 174.738 176.094 -0.128 0.000 1.554 68 V CA -0.888 61.378 62.300 -0.056 0.000 1.016 68 V CB 2.416 34.206 31.823 -0.055 0.000 1.197 68 V HN 0.188 nan 8.190 nan 0.000 0.453 69 I N 5.557 126.015 120.570 -0.186 0.000 2.441 69 I HA 0.556 4.743 4.170 0.029 0.000 0.295 69 I C -0.817 175.006 176.117 -0.490 0.000 0.994 69 I CA -0.794 60.236 61.300 -0.450 0.000 1.144 69 I CB 1.848 39.523 38.000 -0.541 0.000 1.314 69 I HN 0.330 nan 8.210 nan 0.000 0.445 70 I N 5.640 125.785 120.570 -0.709 0.000 2.441 70 I HA 0.434 4.621 4.170 0.029 0.000 0.295 70 I C -0.712 174.884 176.117 -0.869 0.000 0.994 70 I CA -0.585 60.378 61.300 -0.561 0.000 1.144 70 I CB 1.484 39.260 38.000 -0.373 0.000 1.314 70 I HN 0.319 nan 8.210 nan 0.000 0.445 71 F N 4.870 124.739 119.950 -0.134 0.000 2.529 71 F HA 0.542 5.084 4.527 0.025 0.000 0.320 71 F C 0.368 176.234 175.800 0.109 0.000 1.118 71 F CA -0.542 57.401 58.000 -0.094 0.000 0.915 71 F CB 1.616 40.609 39.000 -0.012 0.000 1.161 71 F HN 0.384 nan 8.300 nan 0.000 0.445 72 N N 0.198 119.055 118.700 0.262 0.000 3.039 72 N HA 0.591 5.348 4.740 0.029 0.000 0.257 72 N C -1.758 174.111 175.510 0.600 0.000 1.497 72 N CA -0.594 52.719 53.050 0.438 0.000 0.861 72 N CB 2.489 41.085 38.487 0.182 0.000 1.479 72 N HN 0.466 nan 8.380 nan 0.000 0.547 73 S N -0.013 116.090 115.700 0.672 0.000 2.546 73 S HA 0.599 5.086 4.470 0.029 0.000 0.274 73 S C -1.208 173.474 174.600 0.136 0.000 1.121 73 S CA -0.687 57.784 58.200 0.451 0.000 0.887 73 S CB 2.484 65.922 63.200 0.396 0.000 1.094 73 S HN 0.485 nan 8.310 nan 0.000 0.474 74 R N 1.697 122.079 120.500 -0.196 0.000 2.604 74 R HA 0.321 4.678 4.340 0.029 0.000 0.281 74 R C -1.140 175.070 176.300 -0.151 0.000 1.020 74 R CA -0.575 55.227 56.100 -0.497 0.000 0.899 74 R CB 1.221 30.648 30.300 -1.455 0.000 1.205 74 R HN 0.612 nan 8.270 nan 0.000 0.450 75 Q N 3.410 123.142 119.800 -0.112 0.000 2.471 75 Q HA 0.155 4.512 4.340 0.029 0.000 0.223 75 Q C -1.487 174.506 176.000 -0.012 0.000 1.045 75 Q CA -1.439 54.349 55.803 -0.024 0.000 0.956 75 Q CB 0.713 29.438 28.738 -0.022 0.000 1.249 75 Q HN 0.467 nan 8.270 nan 0.000 0.549 76 P HA -0.215 nan 4.420 nan 0.000 0.216 76 P C 0.395 177.693 177.300 -0.003 0.000 1.157 76 P CA 1.882 64.994 63.100 0.021 0.000 0.880 76 P CB 0.402 32.110 31.700 0.014 0.000 0.791 77 D N -1.255 119.131 120.400 -0.022 0.000 2.563 77 D HA 0.211 4.868 4.640 0.029 0.000 0.237 77 D C 0.720 176.987 176.300 -0.055 0.000 1.282 77 D CA -0.339 53.641 54.000 -0.033 0.000 0.816 77 D CB -0.018 40.770 40.800 -0.020 0.000 1.066 77 D HN -0.001 nan 8.370 nan 0.000 0.501 78 G N 0.640 109.392 108.800 -0.080 0.000 2.531 78 G HA2 0.541 4.519 3.960 0.029 0.000 0.313 78 G HA3 0.541 4.519 3.960 0.029 0.000 0.313 78 G C -2.415 172.388 174.900 -0.161 0.000 1.238 78 G CA -1.055 43.989 45.100 -0.093 0.000 0.994 78 G HN 0.027 nan 8.290 nan 0.000 0.493 79 P HA 0.150 nan 4.420 nan 0.000 0.281 79 P C -0.700 176.525 177.300 -0.124 0.000 1.249 79 P CA -0.599 62.443 63.100 -0.096 0.000 0.810 79 P CB 1.132 32.826 31.700 -0.010 0.000 1.008 80 W N 1.385 122.656 121.300 -0.049 0.000 2.187 80 W HA 0.070 4.746 4.660 0.027 0.000 0.348 80 W C 0.922 177.435 176.519 -0.010 0.000 1.282 80 W CA -0.127 57.183 57.345 -0.059 0.000 1.271 80 W CB 0.047 29.455 29.460 -0.087 0.000 1.170 80 W HN 0.246 nan 8.180 nan 0.000 0.583 81 L N 1.385 122.813 121.223 0.342 0.000 2.902 81 L HA 0.374 4.731 4.340 0.029 0.000 0.229 81 L C 0.082 177.074 176.870 0.204 0.000 1.324 81 L CA -1.285 53.686 54.840 0.217 0.000 1.230 81 L CB -0.586 41.586 42.059 0.187 0.000 2.134 81 L HN -0.084 nan 8.230 nan 0.000 0.567 82 V N 1.449 121.450 119.914 0.146 0.000 2.416 82 V HA -0.053 4.085 4.120 0.029 0.000 0.260 82 V C 0.530 176.706 176.094 0.138 0.000 1.018 82 V CA 0.154 62.517 62.300 0.105 0.000 1.120 82 V CB -0.839 31.013 31.823 0.049 0.000 1.081 82 V HN 0.597 nan 8.190 nan 0.000 0.474 83 E N 4.931 125.204 120.200 0.122 0.000 2.442 83 E HA 0.020 4.387 4.350 0.029 0.000 0.262 83 E C -0.429 176.249 176.600 0.129 0.000 1.004 83 E CA -0.268 56.202 56.400 0.116 0.000 0.928 83 E CB 0.521 30.234 29.700 0.022 0.000 0.937 83 E HN 0.584 nan 8.360 nan 0.000 0.446 84 Q N 3.572 123.501 119.800 0.215 0.000 2.331 84 Q HA 0.367 4.724 4.340 0.029 0.000 0.267 84 Q C -0.799 175.351 176.000 0.250 0.000 1.006 84 Q CA -0.415 55.527 55.803 0.232 0.000 0.818 84 Q CB 1.810 30.750 28.738 0.336 0.000 1.276 84 Q HN 0.523 nan 8.270 nan 0.000 0.450 85 R N 0.481 121.069 120.500 0.148 0.000 2.664 85 R HA 0.818 5.175 4.340 0.029 0.000 0.286 85 R C -0.600 175.771 176.300 0.119 0.000 0.967 85 R CA -0.944 55.217 56.100 0.101 0.000 0.933 85 R CB 1.633 31.949 30.300 0.026 0.000 1.146 85 R HN 0.206 nan 8.270 nan 0.000 0.468 86 V N 1.454 121.433 119.914 0.108 0.000 2.668 86 V HA 0.188 4.325 4.120 0.029 0.000 0.304 86 V C -0.058 176.059 176.094 0.037 0.000 1.071 86 V CA -1.001 61.359 62.300 0.100 0.000 0.894 86 V CB 2.009 33.951 31.823 0.198 0.000 1.008 86 V HN 1.011 nan 8.190 nan 0.000 0.425 87 S N 2.010 117.726 115.700 0.028 0.000 2.560 87 S HA 0.080 4.568 4.470 0.029 0.000 0.284 87 S C 0.770 175.381 174.600 0.019 0.000 1.327 87 S CA -0.373 57.835 58.200 0.014 0.000 1.055 87 S CB 0.618 63.827 63.200 0.015 0.000 0.868 87 S HN 0.730 nan 8.310 nan 0.000 0.506 88 D N 1.574 121.983 120.400 0.015 0.000 2.362 88 D HA -0.104 4.553 4.640 0.029 0.000 0.215 88 D C 1.766 178.090 176.300 0.040 0.000 0.978 88 D CA 0.637 54.656 54.000 0.032 0.000 0.921 88 D CB -0.382 40.438 40.800 0.033 0.000 0.895 88 D HN 0.457 nan 8.370 nan 0.000 0.494 89 V N 0.814 120.747 119.914 0.031 0.000 2.613 89 V HA -0.255 3.882 4.120 0.029 0.000 0.259 89 V C 1.352 177.470 176.094 0.040 0.000 1.099 89 V CA 1.595 63.913 62.300 0.031 0.000 1.115 89 V CB -0.606 31.233 31.823 0.025 0.000 0.686 89 V HN 0.251 nan 8.190 nan 0.000 0.481 94 A N -1.934 120.910 122.820 0.039 0.000 1.547 94 A HA 0.678 5.016 4.320 0.029 0.000 0.206 94 A C 1.543 179.154 177.584 0.046 0.000 1.773 94 A CA 1.842 53.901 52.037 0.036 0.000 1.530 94 A CB -0.247 18.773 19.000 0.034 0.000 1.435 94 A HN 2.557 nan 8.150 nan 0.000 0.420 95 G N -0.588 108.246 108.800 0.057 0.000 2.549 95 G HA2 0.089 4.066 3.960 0.029 0.000 0.404 95 G HA3 0.089 4.066 3.960 0.029 0.000 0.404 95 G C 0.706 175.660 174.900 0.090 0.000 1.292 95 G CA 0.100 45.247 45.100 0.080 0.000 0.935 95 G HN 1.474 nan 8.290 nan 0.000 0.512 96 I N 0.549 121.201 120.570 0.136 0.000 2.043 96 I HA -0.074 4.113 4.170 0.029 0.000 0.223 96 I C 1.845 178.001 176.117 0.064 0.000 1.026 96 I CA 3.160 64.528 61.300 0.114 0.000 1.326 96 I CB -0.357 37.734 38.000 0.150 0.000 1.060 96 I HN 0.914 nan 8.210 nan 0.000 0.386 97 D N -0.520 119.912 120.400 0.053 0.000 3.161 97 D HA 0.160 4.817 4.640 0.029 0.000 0.224 97 D C 1.113 177.432 176.300 0.031 0.000 1.180 97 D CA 0.217 54.233 54.000 0.026 0.000 1.207 97 D CB -0.754 40.045 40.800 -0.000 0.000 1.008 97 D HN 0.274 nan 8.370 nan 0.000 0.316 98 G N -0.703 108.109 108.800 0.021 0.000 3.474 98 G HA2 0.273 4.250 3.960 0.029 0.000 0.269 98 G HA3 0.273 4.250 3.960 0.029 0.000 0.269 98 G C -0.430 174.485 174.900 0.025 0.000 1.339 98 G CA -0.410 44.701 45.100 0.019 0.000 1.258 98 G HN 0.500 nan 8.290 nan 0.000 0.560 99 K N -0.991 119.438 120.400 0.048 0.000 2.550 99 K HA 0.684 5.022 4.320 0.029 0.000 0.252 99 K C -0.287 176.356 176.600 0.072 0.000 0.943 99 K CA -0.944 55.376 56.287 0.054 0.000 0.806 99 K CB 1.417 33.963 32.500 0.077 0.000 1.289 99 K HN 0.012 nan 8.250 nan 0.000 0.435 100 A N 3.736 126.567 122.820 0.018 0.000 2.536 100 A HA 0.225 4.563 4.320 0.029 0.000 0.234 100 A C -0.209 177.373 177.584 -0.003 0.000 1.076 100 A CA 0.144 52.182 52.037 0.003 0.000 0.769 100 A CB -0.054 18.916 19.000 -0.051 0.000 1.020 100 A HN 0.811 nan 8.150 nan 0.000 0.508 101 M N 2.388 121.978 119.600 -0.016 0.000 2.006 101 M HA 0.244 4.741 4.480 0.029 0.000 0.314 101 M C -1.156 175.110 176.300 -0.057 0.000 0.926 101 M CA -0.229 55.005 55.300 -0.109 0.000 0.906 101 M CB 1.552 34.099 32.600 -0.089 0.000 1.422 101 M HN 0.347 nan 8.290 nan 0.000 0.397 102 V N 3.162 123.061 119.914 -0.024 0.000 2.339 102 V HA 0.256 4.393 4.120 0.029 0.000 0.261 102 V C 0.308 176.458 176.094 0.093 0.000 1.058 102 V CA -0.055 62.304 62.300 0.098 0.000 0.897 102 V CB 0.747 32.667 31.823 0.163 0.000 1.052 102 V HN 0.713 nan 8.190 nan 0.000 0.480 103 T N 4.544 119.105 114.554 0.012 0.000 2.902 103 T HA 0.652 5.019 4.350 0.029 0.000 0.283 103 T C -0.297 174.347 174.700 -0.093 0.000 1.009 103 T CA -0.408 61.622 62.100 -0.116 0.000 1.051 103 T CB 1.869 70.603 68.868 -0.224 0.000 0.999 103 T HN 0.324 nan 8.240 nan 0.000 0.474 104 V N 3.322 123.104 119.914 -0.220 0.000 2.524 104 V HA 0.433 4.570 4.120 0.029 0.000 0.297 104 V C -1.095 174.837 176.094 -0.269 0.000 1.035 104 V CA -0.966 61.248 62.300 -0.143 0.000 0.867 104 V CB 0.986 32.759 31.823 -0.083 0.000 1.004 104 V HN 0.783 nan 8.190 nan 0.000 0.426 105 F N 2.358 122.246 119.950 -0.103 0.000 2.404 105 F HA 0.420 4.967 4.527 0.033 0.000 0.345 105 F C 0.637 176.316 175.800 -0.201 0.000 1.110 105 F CA -0.459 57.399 58.000 -0.237 0.000 1.130 105 F CB 1.021 39.692 39.000 -0.550 0.000 1.129 105 F HN 0.447 nan 8.300 nan 0.000 0.500 106 D N 2.882 123.344 120.400 0.103 0.000 2.422 106 D HA 0.048 4.705 4.640 0.029 0.000 0.227 106 D C 0.514 176.871 176.300 0.095 0.000 1.190 106 D CA -0.040 54.089 54.000 0.215 0.000 0.905 106 D CB 0.062 41.011 40.800 0.249 0.000 1.034 106 D HN 0.435 nan 8.370 nan 0.000 0.507 107 H N 3.020 122.186 119.070 0.160 0.000 2.555 107 H HA 0.215 4.789 4.556 0.029 0.000 0.283 107 H C 1.712 177.046 175.328 0.010 0.000 1.037 107 H CA 0.510 56.603 56.048 0.076 0.000 1.169 107 H CB 0.265 30.058 29.762 0.051 0.000 1.375 107 H HN 0.724 nan 8.280 nan 0.000 0.582 108 G N 1.880 110.727 108.800 0.079 0.000 5.353 108 G HA2 -0.401 3.576 3.960 0.029 0.000 0.283 108 G HA3 -0.401 3.576 3.960 0.029 0.000 0.283 108 G C 1.184 176.057 174.900 -0.045 0.000 1.457 108 G CA 0.538 45.650 45.100 0.021 0.000 0.951 108 G HN 0.525 nan 8.290 nan 0.000 0.731 109 D N 1.558 121.945 120.400 -0.022 0.000 2.350 109 D HA 0.244 4.902 4.640 0.029 0.000 0.213 109 D C 0.922 177.182 176.300 -0.066 0.000 1.031 109 D CA 0.966 54.937 54.000 -0.048 0.000 0.861 109 D CB 0.259 41.043 40.800 -0.026 0.000 0.926 109 D HN 0.636 nan 8.370 nan 0.000 0.520 110 K N -1.120 119.256 120.400 -0.039 0.000 2.495 110 K HA 0.422 4.759 4.320 0.029 0.000 0.268 110 K C -1.459 175.158 176.600 0.028 0.000 1.008 110 K CA -0.792 55.507 56.287 0.018 0.000 0.882 110 K CB 2.129 34.693 32.500 0.106 0.000 1.443 110 K HN -0.107 nan 8.250 nan 0.000 0.447 111 Y N 1.217 121.651 120.300 0.223 0.000 2.326 111 Y HA 0.189 4.757 4.550 0.030 0.000 0.331 111 Y C -0.314 175.662 175.900 0.128 0.000 0.962 111 Y CA -0.766 57.415 58.100 0.135 0.000 1.167 111 Y CB 2.185 40.702 38.460 0.095 0.000 1.148 111 Y HN 0.368 nan 8.280 nan 0.000 0.463 112 Q N 3.759 123.735 119.800 0.294 0.000 2.303 112 Q HA 0.444 4.801 4.340 0.029 0.000 0.257 112 Q C -1.527 174.635 176.000 0.271 0.000 0.941 112 Q CA -0.566 55.404 55.803 0.279 0.000 0.931 112 Q CB 1.260 30.206 28.738 0.346 0.000 1.215 112 Q HN 0.507 nan 8.270 nan 0.000 0.437 113 V N 5.124 125.132 119.914 0.157 0.000 2.347 113 V HA 0.302 4.439 4.120 0.029 0.000 0.280 113 V C -0.434 175.760 176.094 0.166 0.000 1.021 113 V CA -0.603 61.785 62.300 0.148 0.000 0.847 113 V CB 1.628 33.532 31.823 0.135 0.000 0.990 113 V HN 0.559 nan 8.190 nan 0.000 0.444 114 V N 6.866 126.894 119.914 0.190 0.000 2.334 114 V HA 0.445 4.582 4.120 0.029 0.000 0.281 114 V C 0.028 176.203 176.094 0.134 0.000 1.016 114 V CA -0.396 62.010 62.300 0.178 0.000 0.832 114 V CB 1.530 33.504 31.823 0.251 0.000 0.999 114 V HN 0.678 nan 8.190 nan 0.000 0.439 115 I N 5.762 126.413 120.570 0.136 0.000 2.308 115 I HA 0.292 4.480 4.170 0.029 0.000 0.293 115 I C 0.917 177.093 176.117 0.098 0.000 1.078 115 I CA 0.421 61.801 61.300 0.133 0.000 1.292 115 I CB -0.454 37.651 38.000 0.175 0.000 1.423 115 I HN 0.887 nan 8.210 nan 0.000 0.493 116 N N 4.019 122.762 118.700 0.073 0.000 1.298 116 N HA -0.267 4.490 4.740 0.029 0.000 0.150 116 N C 0.597 176.150 175.510 0.073 0.000 0.831 116 N CA 1.327 54.415 53.050 0.063 0.000 0.997 116 N CB -0.398 38.127 38.487 0.062 0.000 1.257 116 N HN 0.646 nan 8.380 nan 0.000 0.511 117 E N 1.100 121.341 120.200 0.069 0.000 2.447 117 E HA 0.024 4.392 4.350 0.029 0.000 0.195 117 E C 0.068 176.711 176.600 0.072 0.000 1.028 117 E CA 0.298 56.740 56.400 0.071 0.000 0.876 117 E CB 0.251 29.985 29.700 0.057 0.000 0.885 117 E HN 0.181 nan 8.360 nan 0.000 0.500 118 K N 1.805 122.248 120.400 0.072 0.000 2.248 118 K HA 0.130 4.467 4.320 0.029 0.000 0.281 118 K C -0.693 175.957 176.600 0.082 0.000 1.054 118 K CA -0.128 56.200 56.287 0.068 0.000 0.903 118 K CB 1.108 33.645 32.500 0.061 0.000 1.077 118 K HN -0.249 nan 8.250 nan 0.000 0.474 119 T N 3.192 117.790 114.554 0.073 0.000 2.870 119 T HA 0.019 4.386 4.350 0.029 0.000 0.300 119 T C 0.686 175.421 174.700 0.059 0.000 0.989 119 T CA -0.319 61.828 62.100 0.078 0.000 1.139 119 T CB 1.296 70.197 68.868 0.055 0.000 0.920 119 T HN 0.495 nan 8.240 nan 0.000 0.537 120 V N 4.615 124.566 119.914 0.062 0.000 3.635 120 V HA 0.543 4.680 4.120 0.029 0.000 0.266 120 V C 0.191 176.261 176.094 -0.040 0.000 1.316 120 V CA 0.338 62.666 62.300 0.046 0.000 1.060 120 V CB 0.032 31.923 31.823 0.113 0.000 0.820 120 V HN 0.801 nan 8.190 nan 0.000 0.447 121 I N -0.285 120.222 120.570 -0.105 0.000 2.753 121 I HA 0.372 4.559 4.170 0.029 0.000 0.291 121 I C -1.542 174.507 176.117 -0.115 0.000 1.425 121 I CA -0.482 60.681 61.300 -0.228 0.000 1.039 121 I CB 2.062 39.620 38.000 -0.736 0.000 1.349 121 I HN -0.102 nan 8.210 nan 0.000 0.430 122 Q N 6.278 126.040 119.800 -0.062 0.000 2.706 122 Q HA 0.188 4.546 4.340 0.029 0.000 0.250 122 Q C -1.348 174.675 176.000 0.038 0.000 1.120 122 Q CA -0.417 55.399 55.803 0.022 0.000 0.972 122 Q CB 0.788 29.529 28.738 0.005 0.000 1.173 122 Q HN 0.521 nan 8.270 nan 0.000 0.522 123 Y N 1.569 121.827 120.300 -0.071 0.000 2.587 123 Y HA 0.024 4.592 4.550 0.030 0.000 0.344 123 Y C 0.108 176.019 175.900 0.018 0.000 1.061 123 Y CA 0.306 58.384 58.100 -0.038 0.000 1.370 123 Y CB 0.669 39.118 38.460 -0.018 0.000 1.163 123 Y HN 0.149 nan 8.280 nan 0.000 0.527 124 T N 8.060 122.454 114.554 -0.266 0.000 2.751 124 T HA 0.068 4.435 4.350 0.029 0.000 0.290 124 T C 0.030 174.567 174.700 -0.272 0.000 0.919 124 T CA -0.398 61.578 62.100 -0.207 0.000 1.136 124 T CB -0.193 68.555 68.868 -0.200 0.000 0.875 124 T HN 0.536 nan 8.240 nan 0.000 0.532 125 K N 3.323 123.701 120.400 -0.038 0.000 2.569 125 K HA -0.076 4.261 4.320 0.029 0.000 0.280 125 K C 1.209 177.833 176.600 0.040 0.000 0.984 125 K CA 0.588 56.919 56.287 0.074 0.000 1.064 125 K CB 0.388 32.851 32.500 -0.062 0.000 0.866 125 K HN 0.677 nan 8.250 nan 0.000 0.492 126 Q N 1.537 121.441 119.800 0.172 0.000 2.280 126 Q HA 0.211 4.568 4.340 0.029 0.000 0.228 126 Q C -0.215 175.860 176.000 0.124 0.000 0.857 126 Q CA 0.349 56.222 55.803 0.116 0.000 0.939 126 Q CB 0.664 29.505 28.738 0.171 0.000 1.114 126 Q HN 0.505 nan 8.270 nan 0.000 0.514 127 I N 0.411 121.074 120.570 0.155 0.000 2.599 127 I HA 0.210 4.397 4.170 0.029 0.000 0.285 127 I C -0.537 175.645 176.117 0.108 0.000 1.168 127 I CA -0.478 60.896 61.300 0.123 0.000 1.060 127 I CB 2.145 40.231 38.000 0.144 0.000 1.249 127 I HN -0.141 nan 8.210 nan 0.000 0.442 128 S N 3.122 118.860 115.700 0.064 0.000 2.608 128 S HA 0.818 5.305 4.470 0.029 0.000 0.261 128 S C 0.350 174.993 174.600 0.071 0.000 1.314 128 S CA 0.292 58.519 58.200 0.045 0.000 0.992 128 S CB 1.413 64.628 63.200 0.025 0.000 0.935 128 S HN 1.037 nan 8.310 nan 0.000 0.564 129 G N 0.048 108.890 108.800 0.069 0.000 2.335 129 G HA2 0.162 4.140 3.960 0.029 0.000 0.592 129 G HA3 0.162 4.140 3.960 0.029 0.000 0.592 129 G C -1.342 173.620 174.900 0.103 0.000 1.442 129 G CA -0.868 44.281 45.100 0.082 0.000 0.976 129 G HN 0.881 nan 8.290 nan 0.000 0.652 130 L N -0.645 120.631 121.223 0.089 0.000 2.312 130 L HA 0.821 5.178 4.340 0.029 0.000 0.281 130 L C 0.317 177.246 176.870 0.098 0.000 1.070 130 L CA -0.829 54.068 54.840 0.096 0.000 0.805 130 L CB 1.334 43.436 42.059 0.071 0.000 1.174 130 L HN 0.451 nan 8.230 nan 0.000 0.434 131 T N 1.869 116.488 114.554 0.108 0.000 2.769 131 T HA 0.170 4.537 4.350 0.029 0.000 0.293 131 T C 1.106 175.835 174.700 0.048 0.000 0.931 131 T CA 0.178 62.327 62.100 0.083 0.000 1.139 131 T CB 0.772 69.676 68.868 0.061 0.000 0.881 131 T HN 0.900 nan 8.240 nan 0.000 0.532 132 S N 1.384 117.112 115.700 0.047 0.000 2.701 132 S HA 0.426 4.913 4.470 0.029 0.000 0.242 132 S C 0.418 175.023 174.600 0.008 0.000 1.025 132 S CA -0.594 57.620 58.200 0.024 0.000 1.016 132 S CB 0.500 63.718 63.200 0.029 0.000 0.977 132 S HN 0.450 nan 8.310 nan 0.000 0.546 133 S N 0.454 116.172 115.700 0.029 0.000 2.533 133 S HA 0.724 5.211 4.470 0.029 0.000 0.271 133 S C -1.646 173.013 174.600 0.098 0.000 1.143 133 S CA -0.711 57.510 58.200 0.035 0.000 0.891 133 S CB 1.124 64.346 63.200 0.036 0.000 1.105 133 S HN 0.416 nan 8.310 nan 0.000 0.468 134 L N 3.022 124.283 121.223 0.063 0.000 2.370 134 L HA 0.807 5.164 4.340 0.029 0.000 0.266 134 L C -0.381 176.628 176.870 0.232 0.000 1.002 134 L CA -0.715 54.210 54.840 0.142 0.000 0.818 134 L CB 2.275 44.347 42.059 0.021 0.000 1.325 134 L HN 0.738 nan 8.230 nan 0.000 0.418 135 S N 1.257 117.138 115.700 0.302 0.000 2.564 135 S HA 0.675 5.162 4.470 0.029 0.000 0.274 135 S C -1.662 173.097 174.600 0.265 0.000 1.124 135 S CA -0.628 57.753 58.200 0.301 0.000 0.869 135 S CB 2.235 65.694 63.200 0.432 0.000 1.105 135 S HN 0.516 nan 8.310 nan 0.000 0.472 136 Y N 2.713 123.069 120.300 0.094 0.000 2.346 136 Y HA 0.664 5.238 4.550 0.040 0.000 0.332 136 Y C -1.292 174.631 175.900 0.039 0.000 0.985 136 Y CA -0.862 57.247 58.100 0.015 0.000 1.112 136 Y CB 1.541 40.014 38.460 0.022 0.000 1.170 136 Y HN 0.859 nan 8.280 nan 0.000 0.447 137 N N 3.749 122.166 118.700 -0.472 0.000 2.361 137 N HA 0.677 5.434 4.740 0.029 0.000 0.302 137 N C -0.021 175.093 175.510 -0.661 0.000 1.074 137 N CA 0.281 53.048 53.050 -0.472 0.000 0.850 137 N CB 2.222 40.634 38.487 -0.126 0.000 1.228 137 N HN 0.962 nan 8.380 nan 0.000 0.491 138 A N 1.704 124.241 122.820 -0.472 0.000 3.141 138 A HA 0.516 4.853 4.320 0.029 0.000 0.158 138 A C 0.101 177.588 177.584 -0.162 0.000 1.606 138 A CA 1.121 52.975 52.037 -0.305 0.000 1.052 138 A CB -0.820 18.077 19.000 -0.172 0.000 1.645 138 A HN 0.761 nan 8.150 nan 0.000 0.778 148 V N 2.227 122.206 119.914 0.107 0.000 2.577 148 V HA 0.808 4.946 4.120 0.029 0.000 0.303 148 V C -0.609 175.436 176.094 -0.082 0.000 1.042 148 V CA -0.805 61.529 62.300 0.056 0.000 0.872 148 V CB 1.672 33.527 31.823 0.052 0.000 0.998 148 V HN 0.252 nan 8.190 nan 0.000 0.423 149 V N 4.702 124.479 119.914 -0.228 0.000 2.581 149 V HA 0.690 4.828 4.120 0.029 0.000 0.303 149 V C -0.323 175.755 176.094 -0.027 0.000 1.041 149 V CA -0.206 61.936 62.300 -0.264 0.000 0.907 149 V CB 2.197 33.598 31.823 -0.705 0.000 0.994 149 V HN 1.025 nan 8.190 nan 0.000 0.442 150 E N 3.878 124.133 120.200 0.092 0.000 2.227 150 E HA 0.839 5.206 4.350 0.029 0.000 0.268 150 E C -0.620 176.120 176.600 0.233 0.000 0.990 150 E CA -0.337 56.163 56.400 0.167 0.000 0.856 150 E CB 1.909 31.698 29.700 0.148 0.000 1.159 150 E HN 1.007 nan 8.360 nan 0.000 0.401 151 A N 1.070 123.998 122.820 0.180 0.000 2.475 151 A HA 0.680 5.017 4.320 0.029 0.000 0.301 151 A C -1.360 176.305 177.584 0.135 0.000 1.059 151 A CA -0.680 51.354 52.037 -0.006 0.000 0.710 151 A CB 1.444 20.276 19.000 -0.280 0.000 1.288 151 A HN 0.343 nan 8.150 nan 0.000 0.408 152 V N 1.923 121.860 119.914 0.038 0.000 2.531 152 V HA 0.640 4.778 4.120 0.029 0.000 0.301 152 V C -0.021 176.005 176.094 -0.113 0.000 1.034 152 V CA -0.129 62.178 62.300 0.012 0.000 0.865 152 V CB 2.069 33.933 31.823 0.068 0.000 0.995 152 V HN 1.117 nan 8.190 nan 0.000 0.424 153 T N 1.866 116.360 114.554 -0.100 0.000 2.779 153 T HA 0.663 5.030 4.350 0.029 0.000 0.280 153 T C -0.998 173.591 174.700 -0.186 0.000 0.987 153 T CA -0.504 61.544 62.100 -0.086 0.000 0.966 153 T CB 0.698 69.579 68.868 0.021 0.000 0.933 153 T HN 0.335 nan 8.240 nan 0.000 0.442 154 Y N 2.727 123.017 120.300 -0.016 0.000 2.385 154 Y HA 0.517 5.061 4.550 -0.009 0.000 0.341 154 Y C 1.263 177.170 175.900 0.011 0.000 0.965 154 Y CA -0.626 57.475 58.100 0.002 0.000 1.180 154 Y CB 1.130 39.588 38.460 -0.004 0.000 1.139 154 Y HN 0.961 nan 8.280 nan 0.000 0.502 155 T N -1.560 113.070 114.554 0.127 0.000 2.916 155 T HA 0.640 5.007 4.350 0.029 0.000 0.292 155 T C 0.698 175.450 174.700 0.087 0.000 1.064 155 T CA -0.606 61.551 62.100 0.096 0.000 1.011 155 T CB 1.704 70.611 68.868 0.065 0.000 1.152 155 T HN 1.046 nan 8.240 nan 0.000 0.510 156 G N 0.286 109.131 108.800 0.075 0.000 2.176 156 G HA2 -0.209 3.768 3.960 0.029 0.000 0.252 156 G HA3 -0.209 3.768 3.960 0.029 0.000 0.252 156 G C 0.603 175.545 174.900 0.071 0.000 1.024 156 G CA 0.403 45.541 45.100 0.064 0.000 0.755 156 G HN 0.826 nan 8.290 nan 0.000 0.507 157 L N -0.425 120.849 121.223 0.085 0.000 2.156 157 L HA 0.271 4.628 4.340 0.029 0.000 0.208 157 L C 2.128 179.041 176.870 0.071 0.000 1.095 157 L CA 1.058 55.950 54.840 0.086 0.000 0.770 157 L CB -0.295 41.827 42.059 0.104 0.000 0.914 157 L HN 0.539 nan 8.230 nan 0.000 0.439 158 A N 0.261 123.122 122.820 0.068 0.000 2.366 158 A HA 0.393 4.730 4.320 0.029 0.000 0.272 158 A C 0.696 178.308 177.584 0.046 0.000 1.135 158 A CA -0.555 51.516 52.037 0.057 0.000 0.804 158 A CB 0.564 19.599 19.000 0.058 0.000 1.064 158 A HN -0.008 nan 8.150 nan 0.000 0.499 159 L N 1.300 122.546 121.223 0.039 0.000 2.362 159 L HA 0.086 4.443 4.340 0.029 0.000 0.200 159 L C 1.427 178.314 176.870 0.028 0.000 1.229 159 L CA 0.739 55.598 54.840 0.032 0.000 2.770 159 L CB -1.867 40.208 42.059 0.027 0.000 2.643 159 L HN 0.883 nan 8.230 nan 0.000 1.032 160 E N 0.000 120.214 120.200 0.024 0.000 2.725 160 E HA 0.000 4.367 4.350 0.029 0.000 0.291 160 E CA 0.000 56.412 56.400 0.021 0.000 0.976 160 E CB 0.000 29.710 29.700 0.017 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440