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 1cd3_1_2 DATA FIRST_RESID 6 DATA SEQUENCE EQSVRFQTAL ASIKLIQASA VLDLTEDDFD FLTSNKVWIA TDRSRARRCV DATA SEQUENCE EACVYGTLDF VGYPRFPAPV EFIAAVIAYY VHPVNIQTAC LIMEGAEFTE DATA SEQUENCE NIINGVERPV KAAELFAFTL RVRAGNTDVL TDAEE 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.609 176.600 0.015 0.000 1.382 6 E CA 0.000 56.410 56.400 0.016 0.000 0.976 6 E CB 0.000 29.707 29.700 0.011 0.000 0.812 7 Q N 0.619 120.430 119.800 0.019 0.000 2.197 7 Q HA -0.211 4.129 4.340 0.000 0.000 0.207 7 Q C 1.549 177.550 176.000 0.001 0.000 0.984 7 Q CA 2.937 58.743 55.803 0.005 0.000 0.869 7 Q CB -0.344 28.405 28.738 0.020 0.000 0.906 7 Q HN 0.318 nan 8.270 nan 0.000 0.426 8 S N -0.340 115.400 115.700 0.066 0.000 2.509 8 S HA -0.386 4.084 4.470 0.000 0.000 0.285 8 S C 1.790 176.405 174.600 0.024 0.000 1.185 8 S CA 2.517 60.797 58.200 0.133 0.000 1.152 8 S CB -1.914 61.349 63.200 0.105 0.000 1.088 8 S HN 0.455 nan 8.310 nan 0.000 0.446 9 V N 3.042 122.941 119.914 -0.024 0.000 2.308 9 V HA -0.454 3.666 4.120 0.000 0.000 0.252 9 V C 2.621 178.627 176.094 -0.148 0.000 1.066 9 V CA 2.904 65.166 62.300 -0.062 0.000 1.104 9 V CB -1.514 30.270 31.823 -0.066 0.000 0.786 9 V HN 0.685 nan 8.190 nan 0.000 0.473 10 R N -0.743 119.573 120.500 -0.305 0.000 2.267 10 R HA -0.236 4.104 4.340 0.000 0.000 0.259 10 R C 1.891 177.795 176.300 -0.660 0.000 1.192 10 R CA 2.466 58.235 56.100 -0.552 0.000 1.013 10 R CB -0.176 29.602 30.300 -0.870 0.000 0.877 10 R HN 0.622 nan 8.270 nan 0.000 0.474 11 F N -0.636 119.293 119.950 -0.035 0.000 2.592 11 F HA 0.114 4.641 4.527 0.000 0.000 0.280 11 F C 2.027 177.745 175.800 -0.138 0.000 1.083 11 F CA -0.358 57.580 58.000 -0.104 0.000 1.365 11 F CB -0.663 38.274 39.000 -0.105 0.000 1.100 11 F HN -0.178 nan 8.300 nan 0.000 0.633 12 Q N 0.779 120.617 119.800 0.063 0.000 2.251 12 Q HA -0.368 3.972 4.340 0.000 0.000 0.297 12 Q C 1.946 177.912 176.000 -0.056 0.000 1.058 12 Q CA 2.922 58.724 55.803 -0.001 0.000 0.937 12 Q CB -1.890 26.848 28.738 -0.001 0.000 0.956 12 Q HN 0.339 nan 8.270 nan 0.000 0.510 13 T N 1.636 116.168 114.554 -0.036 0.000 2.515 13 T HA -0.336 4.014 4.350 0.000 0.000 0.246 13 T C 1.755 176.335 174.700 -0.200 0.000 1.268 13 T CA 3.092 65.168 62.100 -0.040 0.000 1.136 13 T CB -0.920 67.991 68.868 0.073 0.000 0.847 13 T HN 0.652 nan 8.240 nan 0.000 0.442 14 A N 1.004 123.519 122.820 -0.509 0.000 1.851 14 A HA -0.041 4.279 4.320 0.000 0.000 0.216 14 A C 2.423 179.674 177.584 -0.556 0.000 1.195 14 A CA 1.796 53.147 52.037 -1.143 0.000 0.622 14 A CB -1.076 16.796 19.000 -1.881 0.000 0.831 14 A HN 0.500 nan 8.150 nan 0.000 0.444 15 L N -0.858 120.140 121.223 -0.375 0.000 1.976 15 L HA -0.341 3.999 4.340 0.000 0.000 0.223 15 L C 3.164 179.875 176.870 -0.265 0.000 1.081 15 L CA 1.676 56.336 54.840 -0.301 0.000 0.784 15 L CB -0.763 41.188 42.059 -0.180 0.000 0.896 15 L HN 0.505 nan 8.230 nan 0.000 0.438 16 A N -0.210 122.510 122.820 -0.166 0.000 1.881 16 A HA -0.374 3.946 4.320 0.000 0.000 0.219 16 A C 2.492 180.036 177.584 -0.067 0.000 1.215 16 A CA 3.090 55.070 52.037 -0.095 0.000 0.648 16 A CB -1.256 17.721 19.000 -0.039 0.000 0.832 16 A HN 0.611 nan 8.150 nan 0.000 0.455 17 S N -0.153 115.528 115.700 -0.033 0.000 2.365 17 S HA -0.216 4.254 4.470 0.000 0.000 0.225 17 S C 1.908 176.461 174.600 -0.078 0.000 1.039 17 S CA 1.686 59.952 58.200 0.109 0.000 1.033 17 S CB -0.796 62.507 63.200 0.172 0.000 0.887 17 S HN 0.465 nan 8.310 nan 0.000 0.447 18 I N 1.698 122.144 120.570 -0.206 0.000 2.053 18 I HA -0.279 3.891 4.170 0.000 0.000 0.236 18 I C 2.882 178.805 176.117 -0.324 0.000 1.038 18 I CA 2.096 63.212 61.300 -0.306 0.000 1.304 18 I CB -0.481 37.193 38.000 -0.544 0.000 1.023 18 I HN 0.352 nan 8.210 nan 0.000 0.395 19 K N 0.388 120.576 120.400 -0.355 0.000 2.005 19 K HA -0.298 4.022 4.320 0.000 0.000 0.229 19 K C 2.107 178.594 176.600 -0.188 0.000 1.050 19 K CA 2.359 58.491 56.287 -0.258 0.000 0.994 19 K CB -0.764 31.628 32.500 -0.180 0.000 0.736 19 K HN 0.166 nan 8.250 nan 0.000 0.448 20 L N 0.633 121.763 121.223 -0.154 0.000 2.010 20 L HA -0.285 4.055 4.340 0.000 0.000 0.219 20 L C 2.504 179.100 176.870 -0.456 0.000 1.077 20 L CA 1.600 56.340 54.840 -0.165 0.000 0.773 20 L CB -0.455 41.663 42.059 0.099 0.000 0.892 20 L HN 0.280 nan 8.230 nan 0.000 0.436 21 I N -1.195 118.892 120.570 -0.805 0.000 2.087 21 I HA -0.405 3.765 4.170 0.000 0.000 0.240 21 I C 2.685 178.613 176.117 -0.316 0.000 1.054 21 I CA 1.575 62.405 61.300 -0.783 0.000 1.311 21 I CB -0.393 37.315 38.000 -0.486 0.000 1.024 21 I HN 0.369 nan 8.210 nan 0.000 0.402 22 Q N 0.236 119.939 119.800 -0.161 0.000 1.900 22 Q HA -0.333 4.007 4.340 0.000 0.000 0.219 22 Q C 2.230 178.200 176.000 -0.050 0.000 1.012 22 Q CA 2.427 58.221 55.803 -0.016 0.000 0.876 22 Q CB -0.494 28.280 28.738 0.060 0.000 0.952 22 Q HN 0.577 nan 8.270 nan 0.000 0.419 23 A N 0.749 123.538 122.820 -0.051 0.000 2.127 23 A HA -0.348 3.972 4.320 0.000 0.000 0.225 23 A C 2.077 179.634 177.584 -0.044 0.000 1.543 23 A CA 3.304 55.320 52.037 -0.035 0.000 0.873 23 A CB -1.680 17.301 19.000 -0.031 0.000 0.808 23 A HN 0.729 nan 8.150 nan 0.000 0.510 24 S N 0.525 116.194 115.700 -0.052 0.000 2.159 24 S HA 0.320 4.790 4.470 0.000 0.000 0.163 24 S C 1.527 176.097 174.600 -0.049 0.000 1.394 24 S CA 0.612 58.793 58.200 -0.031 0.000 2.434 24 S CB -1.350 61.857 63.200 0.012 0.000 0.341 24 S HN 1.915 nan 8.310 nan 0.000 0.348 25 A N 0.871 123.664 122.820 -0.044 0.000 2.476 25 A HA 0.408 4.728 4.320 0.000 0.000 0.367 25 A C 0.344 177.895 177.584 -0.056 0.000 1.278 25 A CA 0.578 52.595 52.037 -0.033 0.000 1.184 25 A CB -0.996 18.005 19.000 0.000 0.000 1.159 25 A HN 1.350 nan 8.150 nan 0.000 0.560 26 V N -1.871 118.023 119.914 -0.033 0.000 3.114 26 V HA 0.580 4.700 4.120 0.000 0.000 0.308 26 V C -0.330 175.761 176.094 -0.005 0.000 1.168 26 V CA -0.755 61.523 62.300 -0.037 0.000 1.015 26 V CB 1.368 33.157 31.823 -0.057 0.000 1.050 26 V HN 0.960 nan 8.190 nan 0.000 0.433 27 L N -1.039 120.186 121.223 0.003 0.000 2.344 27 L HA 0.710 5.050 4.340 0.000 0.000 0.272 27 L C 0.037 176.926 176.870 0.032 0.000 1.035 27 L CA -0.502 54.362 54.840 0.040 0.000 0.807 27 L CB 0.685 42.785 42.059 0.069 0.000 1.237 27 L HN 0.579 nan 8.230 nan 0.000 0.442 28 D N 1.747 122.175 120.400 0.046 0.000 2.826 28 D HA 0.304 4.944 4.640 0.000 0.000 0.229 28 D C -0.803 175.518 176.300 0.035 0.000 1.091 28 D CA 0.434 54.454 54.000 0.034 0.000 1.061 28 D CB -0.495 40.326 40.800 0.036 0.000 1.155 28 D HN 0.341 nan 8.370 nan 0.000 0.450 29 L N 0.346 121.589 121.223 0.033 0.000 2.385 29 L HA 0.361 4.701 4.340 0.000 0.000 0.273 29 L C 0.632 177.508 176.870 0.010 0.000 0.990 29 L CA -1.161 53.701 54.840 0.037 0.000 0.821 29 L CB 1.904 44.023 42.059 0.099 0.000 1.279 29 L HN -0.077 nan 8.230 nan 0.000 0.412 30 T N -1.337 113.213 114.554 -0.006 0.000 2.930 30 T HA 0.075 4.425 4.350 0.000 0.000 0.306 30 T C 1.045 175.729 174.700 -0.025 0.000 1.045 30 T CA -0.040 62.047 62.100 -0.022 0.000 1.134 30 T CB 0.808 69.662 68.868 -0.023 0.000 0.961 30 T HN 0.772 nan 8.240 nan 0.000 0.545 31 E N 2.242 122.418 120.200 -0.041 0.000 2.113 31 E HA -0.280 4.070 4.350 0.000 0.000 0.210 31 E C 1.616 178.209 176.600 -0.012 0.000 1.040 31 E CA 2.634 59.008 56.400 -0.043 0.000 0.847 31 E CB -0.178 29.493 29.700 -0.050 0.000 0.755 31 E HN 0.857 nan 8.360 nan 0.000 0.459 32 D N 0.290 120.663 120.400 -0.045 0.000 2.104 32 D HA -0.168 4.472 4.640 0.000 0.000 0.194 32 D C 1.561 177.706 176.300 -0.258 0.000 0.994 32 D CA 1.357 55.299 54.000 -0.096 0.000 0.830 32 D CB -0.349 40.410 40.800 -0.068 0.000 0.959 32 D HN 0.122 nan 8.370 nan 0.000 0.452 33 D N -0.435 119.816 120.400 -0.249 0.000 2.116 33 D HA -0.172 4.468 4.640 0.000 0.000 0.193 33 D C 1.531 177.621 176.300 -0.350 0.000 0.998 33 D CA 0.547 54.298 54.000 -0.416 0.000 0.836 33 D CB -0.461 40.244 40.800 -0.157 0.000 0.951 33 D HN 0.155 nan 8.370 nan 0.000 0.449 34 F N 0.779 120.569 119.950 -0.266 0.000 2.529 34 F HA -0.150 4.377 4.527 0.000 0.000 0.297 34 F C 1.642 177.332 175.800 -0.184 0.000 1.114 34 F CA 0.824 58.700 58.000 -0.205 0.000 1.467 34 F CB 0.124 39.022 39.000 -0.170 0.000 1.096 34 F HN -0.150 nan 8.300 nan 0.000 0.586 35 D N -0.042 120.272 120.400 -0.144 0.000 2.129 35 D HA -0.165 4.475 4.640 0.000 0.000 0.220 35 D C 2.097 178.348 176.300 -0.082 0.000 0.988 35 D CA 1.913 55.849 54.000 -0.108 0.000 0.904 35 D CB -0.558 40.187 40.800 -0.092 0.000 1.018 35 D HN 0.226 nan 8.370 nan 0.000 0.444 36 F N 0.502 120.529 119.950 0.129 0.000 2.287 36 F HA -0.079 4.448 4.527 0.000 0.000 0.301 36 F C 2.074 178.086 175.800 0.353 0.000 1.069 36 F CA 0.299 58.449 58.000 0.251 0.000 1.372 36 F CB -1.086 38.153 39.000 0.398 0.000 1.056 36 F HN 0.040 nan 8.300 nan 0.000 0.523 37 L N 1.701 123.093 121.223 0.281 0.000 1.961 37 L HA -0.130 4.210 4.340 0.000 0.000 0.210 37 L C 2.543 179.399 176.870 -0.024 0.000 1.072 37 L CA 2.856 57.842 54.840 0.243 0.000 0.749 37 L CB -1.471 40.531 42.059 -0.095 0.000 0.889 37 L HN 0.394 nan 8.230 nan 0.000 0.432 38 T N -3.364 111.048 114.554 -0.237 0.000 3.035 38 T HA 0.048 4.398 4.350 0.000 0.000 0.259 38 T C 1.424 176.078 174.700 -0.076 0.000 1.078 38 T CA 0.574 62.543 62.100 -0.219 0.000 1.132 38 T CB -0.734 67.919 68.868 -0.357 0.000 0.900 38 T HN 0.463 nan 8.240 nan 0.000 0.480 39 S N 2.988 118.656 115.700 -0.054 0.000 2.622 39 S HA -0.071 4.399 4.470 0.000 0.000 0.251 39 S C 1.047 175.540 174.600 -0.179 0.000 1.402 39 S CA 0.609 58.779 58.200 -0.050 0.000 0.972 39 S CB -0.084 63.110 63.200 -0.010 0.000 0.913 39 S HN 0.782 nan 8.310 nan 0.000 0.573 40 N N -0.272 118.277 118.700 -0.251 0.000 2.187 40 N HA 0.185 4.925 4.740 0.000 0.000 0.212 40 N C -0.288 174.945 175.510 -0.462 0.000 1.152 40 N CA -0.385 52.266 53.050 -0.665 0.000 0.872 40 N CB 0.152 38.400 38.487 -0.398 0.000 1.025 40 N HN 0.430 nan 8.380 nan 0.000 0.514 41 K N 1.115 121.366 120.400 -0.248 0.000 2.322 41 K HA 0.192 4.512 4.320 0.000 0.000 0.283 41 K C -0.397 176.106 176.600 -0.162 0.000 1.042 41 K CA -0.559 55.645 56.287 -0.137 0.000 0.958 41 K CB 0.960 33.447 32.500 -0.021 0.000 0.984 41 K HN -0.037 nan 8.250 nan 0.000 0.473 42 V N 4.369 124.212 119.914 -0.118 0.000 2.720 42 V HA -0.117 4.003 4.120 0.000 0.000 0.307 42 V C 0.206 176.332 176.094 0.052 0.000 1.071 42 V CA 0.016 62.267 62.300 -0.082 0.000 1.199 42 V CB -0.043 31.763 31.823 -0.029 0.000 0.900 42 V HN 0.669 nan 8.190 nan 0.000 0.494 43 W N 4.793 126.073 121.300 -0.035 0.000 2.345 43 W HA 0.498 5.158 4.660 0.000 0.000 0.308 43 W C 0.218 176.706 176.519 -0.051 0.000 1.273 43 W CA -1.199 56.117 57.345 -0.048 0.000 1.243 43 W CB 0.344 29.787 29.460 -0.028 0.000 1.260 43 W HN 0.422 nan 8.180 nan 0.000 0.509 44 I N 2.717 123.369 120.570 0.136 0.000 2.783 44 I HA 0.161 4.331 4.170 0.000 0.000 0.312 44 I C 1.555 177.677 176.117 0.008 0.000 0.988 44 I CA -0.305 61.026 61.300 0.052 0.000 1.182 44 I CB 1.272 39.280 38.000 0.014 0.000 1.368 44 I HN 0.530 nan 8.210 nan 0.000 0.511 45 A N 2.230 125.049 122.820 -0.000 0.000 1.882 45 A HA -0.289 4.031 4.320 0.000 0.000 0.220 45 A C 2.080 179.631 177.584 -0.056 0.000 1.253 45 A CA 3.052 55.076 52.037 -0.021 0.000 0.664 45 A CB -1.677 17.314 19.000 -0.015 0.000 0.838 45 A HN 0.873 nan 8.150 nan 0.000 0.460 46 T N -2.344 112.174 114.554 -0.059 0.000 3.026 46 T HA -0.130 4.220 4.350 0.000 0.000 0.271 46 T C 1.049 175.664 174.700 -0.140 0.000 1.149 46 T CA 1.552 63.602 62.100 -0.082 0.000 1.088 46 T CB -0.400 68.427 68.868 -0.069 0.000 0.857 46 T HN 0.485 nan 8.240 nan 0.000 0.551 47 D N 1.176 121.468 120.400 -0.181 0.000 2.201 47 D HA 0.020 4.660 4.640 0.000 0.000 0.209 47 D C 2.107 178.185 176.300 -0.371 0.000 0.961 47 D CA 0.639 54.440 54.000 -0.332 0.000 0.861 47 D CB -0.390 40.183 40.800 -0.378 0.000 0.997 47 D HN 0.439 nan 8.370 nan 0.000 0.486 48 R N 1.263 121.588 120.500 -0.290 0.000 2.335 48 R HA -0.347 3.993 4.340 0.000 0.000 0.224 48 R C 1.915 178.052 176.300 -0.271 0.000 1.071 48 R CA 3.212 59.150 56.100 -0.269 0.000 0.786 48 R CB -0.873 29.343 30.300 -0.139 0.000 0.969 48 R HN 0.157 nan 8.270 nan 0.000 0.375 49 S N 0.362 115.954 115.700 -0.180 0.000 2.389 49 S HA -0.267 4.203 4.470 0.000 0.000 0.229 49 S C 1.929 176.447 174.600 -0.137 0.000 1.048 49 S CA 1.972 60.099 58.200 -0.122 0.000 1.117 49 S CB -0.656 62.495 63.200 -0.083 0.000 1.020 49 S HN 0.487 nan 8.310 nan 0.000 0.430 50 R N 1.640 122.031 120.500 -0.183 0.000 2.112 50 R HA -0.098 4.242 4.340 0.000 0.000 0.242 50 R C 2.687 178.920 176.300 -0.112 0.000 1.137 50 R CA 1.498 57.537 56.100 -0.102 0.000 0.944 50 R CB -1.098 29.011 30.300 -0.318 0.000 0.857 50 R HN 0.497 nan 8.270 nan 0.000 0.435 51 A N 0.924 123.463 122.820 -0.469 0.000 1.852 51 A HA -0.322 3.998 4.320 0.000 0.000 0.217 51 A C 2.112 179.514 177.584 -0.303 0.000 1.215 51 A CA 2.062 53.648 52.037 -0.752 0.000 0.641 51 A CB -0.858 17.258 19.000 -1.474 0.000 0.838 51 A HN 0.386 nan 8.150 nan 0.000 0.450 52 R N -0.713 119.652 120.500 -0.224 0.000 2.143 52 R HA -0.258 4.082 4.340 0.000 0.000 0.239 52 R C 2.526 178.844 176.300 0.030 0.000 1.126 52 R CA 2.229 58.301 56.100 -0.045 0.000 0.927 52 R CB -0.463 29.833 30.300 -0.006 0.000 0.860 52 R HN 0.587 nan 8.270 nan 0.000 0.433 53 R N 0.275 120.794 120.500 0.032 0.000 2.159 53 R HA -0.245 4.095 4.340 0.000 0.000 0.249 53 R C 2.181 178.534 176.300 0.088 0.000 1.136 53 R CA 2.450 58.592 56.100 0.070 0.000 0.951 53 R CB -0.751 29.591 30.300 0.070 0.000 0.876 53 R HN 0.490 nan 8.270 nan 0.000 0.440 54 C N -0.396 118.959 119.300 0.092 0.000 2.462 54 C HA -0.023 4.437 4.460 0.000 0.000 0.278 54 C C 2.802 177.855 174.990 0.105 0.000 1.253 54 C CA 0.549 59.623 59.018 0.094 0.000 1.713 54 C CB -0.815 26.990 27.740 0.107 0.000 2.049 54 C HN 0.397 nan 8.230 nan 0.000 0.477 55 V N 0.918 120.907 119.914 0.125 0.000 2.324 55 V HA -0.288 3.832 4.120 0.000 0.000 0.250 55 V C 2.466 178.634 176.094 0.123 0.000 1.060 55 V CA 2.263 64.662 62.300 0.166 0.000 1.042 55 V CB -0.766 31.166 31.823 0.183 0.000 0.650 55 V HN 0.605 nan 8.190 nan 0.000 0.450 56 E N -0.265 119.989 120.200 0.090 0.000 2.031 56 E HA -0.230 4.120 4.350 0.000 0.000 0.193 56 E C 2.364 178.933 176.600 -0.052 0.000 0.994 56 E CA 1.275 57.642 56.400 -0.056 0.000 0.800 56 E CB -0.308 29.405 29.700 0.021 0.000 0.752 56 E HN 0.566 nan 8.360 nan 0.000 0.447 57 A N 0.707 123.594 122.820 0.112 0.000 1.896 57 A HA -0.311 4.009 4.320 0.000 0.000 0.220 57 A C 2.497 180.169 177.584 0.147 0.000 1.206 57 A CA 1.986 54.124 52.037 0.168 0.000 0.647 57 A CB -1.219 17.849 19.000 0.114 0.000 0.828 57 A HN 0.514 nan 8.150 nan 0.000 0.455 58 C N -1.463 117.916 119.300 0.132 0.000 2.429 58 C HA -0.025 4.435 4.460 0.000 0.000 0.277 58 C C 2.708 177.800 174.990 0.169 0.000 1.262 58 C CA 0.789 59.931 59.018 0.206 0.000 1.733 58 C CB -1.450 26.508 27.740 0.363 0.000 2.010 58 C HN 0.481 nan 8.230 nan 0.000 0.483 59 V N 0.119 120.062 119.914 0.048 0.000 2.231 59 V HA -0.319 3.801 4.120 0.000 0.000 0.248 59 V C 2.058 178.111 176.094 -0.069 0.000 1.054 59 V CA 2.453 64.741 62.300 -0.020 0.000 1.015 59 V CB -1.161 30.559 31.823 -0.173 0.000 0.638 59 V HN 0.560 nan 8.190 nan 0.000 0.444 60 Y N 1.231 121.526 120.300 -0.008 0.000 2.193 60 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 60 Y C 2.537 178.462 175.900 0.041 0.000 1.166 60 Y CA 1.327 59.409 58.100 -0.029 0.000 1.181 60 Y CB -1.080 37.336 38.460 -0.074 0.000 0.976 60 Y HN 0.317 nan 8.280 nan 0.000 0.520 61 G N 0.072 108.996 108.800 0.206 0.000 2.552 61 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 61 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 61 G C 1.673 176.689 174.900 0.194 0.000 1.240 61 G CA 1.968 47.177 45.100 0.181 0.000 0.796 61 G HN 0.395 nan 8.290 nan 0.000 0.568 62 T N 1.110 115.791 114.554 0.212 0.000 2.751 62 T HA -0.171 4.179 4.350 0.000 0.000 0.268 62 T C 2.370 177.265 174.700 0.326 0.000 1.045 62 T CA 1.408 63.677 62.100 0.282 0.000 1.142 62 T CB -0.283 68.793 68.868 0.347 0.000 0.851 62 T HN 0.158 nan 8.240 nan 0.000 0.474 63 L N 0.598 121.914 121.223 0.155 0.000 2.044 63 L HA -0.033 4.307 4.340 0.000 0.000 0.205 63 L C 2.672 179.560 176.870 0.030 0.000 1.075 63 L CA 1.267 56.060 54.840 -0.080 0.000 0.747 63 L CB -0.418 41.566 42.059 -0.124 0.000 0.903 63 L HN 0.110 nan 8.230 nan 0.000 0.435 64 D N -0.225 120.249 120.400 0.123 0.000 2.097 64 D HA -0.232 4.408 4.640 0.000 0.000 0.195 64 D C 1.924 178.311 176.300 0.145 0.000 0.989 64 D CA 1.145 55.222 54.000 0.127 0.000 0.827 64 D CB -0.337 40.545 40.800 0.136 0.000 0.966 64 D HN 0.137 nan 8.370 nan 0.000 0.456 65 F N 1.213 121.182 119.950 0.032 0.000 2.214 65 F HA -0.219 4.308 4.527 0.000 0.000 0.302 65 F C 1.807 177.610 175.800 0.004 0.000 1.063 65 F CA 1.027 59.041 58.000 0.024 0.000 1.319 65 F CB 0.163 39.183 39.000 0.033 0.000 1.046 65 F HN -0.180 nan 8.300 nan 0.000 0.505 66 V N -1.045 118.867 119.914 -0.003 0.000 3.578 66 V HA 0.348 4.468 4.120 0.000 0.000 0.290 66 V C 1.541 177.614 176.094 -0.036 0.000 1.376 66 V CA 0.655 62.879 62.300 -0.127 0.000 1.083 66 V CB -0.156 31.545 31.823 -0.202 0.000 0.911 66 V HN 0.500 nan 8.190 nan 0.000 0.433 67 G N -0.397 108.426 108.800 0.039 0.000 2.141 67 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 67 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 67 G C -0.008 175.064 174.900 0.287 0.000 0.982 67 G CA -0.107 45.072 45.100 0.131 0.000 0.662 67 G HN 0.496 nan 8.290 nan 0.000 0.527 68 Y N 0.434 120.718 120.300 -0.027 0.000 2.316 68 Y HA 0.457 5.007 4.550 0.000 0.000 0.324 68 Y C -1.572 174.313 175.900 -0.025 0.000 1.267 68 Y CA -2.324 55.743 58.100 -0.055 0.000 1.311 68 Y CB 1.110 39.471 38.460 -0.165 0.000 1.267 68 Y HN 0.038 nan 8.280 nan 0.000 0.516 69 P HA 0.231 nan 4.420 nan 0.000 0.279 69 P C -0.313 177.074 177.300 0.145 0.000 1.239 69 P CA -0.343 62.827 63.100 0.116 0.000 0.789 69 P CB 0.894 32.652 31.700 0.098 0.000 0.933 70 R N 0.952 121.554 120.500 0.170 0.000 2.235 70 R HA -0.044 4.296 4.340 0.000 0.000 0.213 70 R C 1.526 178.007 176.300 0.301 0.000 1.059 70 R CA 0.714 56.957 56.100 0.239 0.000 0.997 70 R CB -0.462 29.952 30.300 0.189 0.000 0.884 70 R HN 0.457 nan 8.270 nan 0.000 0.462 71 F N 3.322 123.360 119.950 0.147 0.000 1.994 71 F HA -0.002 4.525 4.527 0.000 0.000 0.293 71 F C -1.389 174.535 175.800 0.206 0.000 1.276 71 F CA -0.263 57.839 58.000 0.171 0.000 1.153 71 F CB -1.045 38.016 39.000 0.103 0.000 0.968 71 F HN -0.171 nan 8.300 nan 0.000 0.496 72 P HA 0.115 nan 4.420 nan 0.000 0.245 72 P C -1.131 176.021 177.300 -0.247 0.000 1.670 72 P CA 0.160 62.858 63.100 -0.670 0.000 1.146 72 P CB -0.898 30.669 31.700 -0.222 0.000 1.954 73 A N 4.503 127.252 122.820 -0.119 0.000 2.561 73 A HA 0.211 4.531 4.320 0.000 0.000 0.251 73 A C -1.937 175.621 177.584 -0.044 0.000 1.062 73 A CA -0.804 51.251 52.037 0.029 0.000 0.761 73 A CB -0.971 18.268 19.000 0.399 0.000 0.986 73 A HN 0.261 nan 8.150 nan 0.000 0.510 74 P HA 0.107 nan 4.420 nan 0.000 0.268 74 P C 1.150 178.470 177.300 0.034 0.000 1.205 74 P CA -0.397 62.724 63.100 0.034 0.000 0.771 74 P CB 0.663 32.462 31.700 0.164 0.000 0.858 75 V N 3.089 122.964 119.914 -0.065 0.000 2.237 75 V HA -0.278 3.842 4.120 0.000 0.000 0.245 75 V C 2.011 177.971 176.094 -0.224 0.000 1.046 75 V CA 2.051 64.242 62.300 -0.182 0.000 1.007 75 V CB -1.190 30.450 31.823 -0.305 0.000 0.638 75 V HN 0.624 nan 8.190 nan 0.000 0.445 76 E N -0.528 119.524 120.200 -0.247 0.000 2.169 76 E HA -0.286 4.064 4.350 0.000 0.000 0.202 76 E C 1.891 178.535 176.600 0.074 0.000 1.016 76 E CA 2.064 58.440 56.400 -0.039 0.000 0.817 76 E CB -0.359 29.386 29.700 0.075 0.000 0.736 76 E HN 0.589 nan 8.360 nan 0.000 0.462 77 F N 0.355 120.293 119.950 -0.021 0.000 2.039 77 F HA -0.126 4.401 4.527 0.000 0.000 0.294 77 F C 2.192 177.968 175.800 -0.039 0.000 1.130 77 F CA 1.173 59.168 58.000 -0.008 0.000 1.189 77 F CB -0.303 38.708 39.000 0.019 0.000 0.983 77 F HN -0.027 nan 8.300 nan 0.000 0.471 78 I N -0.186 120.496 120.570 0.188 0.000 2.300 78 I HA -0.421 3.749 4.170 0.000 0.000 0.252 78 I C 2.446 178.575 176.117 0.021 0.000 1.119 78 I CA 1.301 62.663 61.300 0.104 0.000 1.384 78 I CB -1.068 36.961 38.000 0.050 0.000 1.062 78 I HN 0.191 nan 8.210 nan 0.000 0.426 79 A N 0.952 123.738 122.820 -0.057 0.000 1.821 79 A HA -0.133 4.187 4.320 0.000 0.000 0.215 79 A C 2.644 180.120 177.584 -0.180 0.000 1.214 79 A CA 1.919 53.885 52.037 -0.120 0.000 0.608 79 A CB -1.190 17.686 19.000 -0.206 0.000 0.862 79 A HN 0.394 nan 8.150 nan 0.000 0.448 80 A N -0.583 122.069 122.820 -0.280 0.000 1.923 80 A HA -0.242 4.078 4.320 0.000 0.000 0.222 80 A C 2.260 179.715 177.584 -0.214 0.000 1.258 80 A CA 3.093 54.944 52.037 -0.311 0.000 0.670 80 A CB -1.581 17.207 19.000 -0.352 0.000 0.834 80 A HN 0.742 nan 8.150 nan 0.000 0.470 81 V N 0.389 120.215 119.914 -0.147 0.000 2.233 81 V HA -0.311 3.809 4.120 0.000 0.000 0.247 81 V C 2.443 178.517 176.094 -0.033 0.000 1.050 81 V CA 1.986 64.226 62.300 -0.099 0.000 1.010 81 V CB -0.928 30.930 31.823 0.058 0.000 0.637 81 V HN 0.568 nan 8.190 nan 0.000 0.444 82 I N 0.701 121.286 120.570 0.024 0.000 2.087 82 I HA -0.348 3.822 4.170 0.000 0.000 0.240 82 I C 2.845 178.954 176.117 -0.014 0.000 1.054 82 I CA 2.262 63.599 61.300 0.062 0.000 1.311 82 I CB -1.307 36.733 38.000 0.067 0.000 1.024 82 I HN 0.383 nan 8.210 nan 0.000 0.402 83 A N -0.041 122.729 122.820 -0.083 0.000 1.903 83 A HA -0.318 4.002 4.320 0.000 0.000 0.219 83 A C 2.317 179.831 177.584 -0.117 0.000 1.191 83 A CA 2.251 54.209 52.037 -0.132 0.000 0.638 83 A CB -1.184 17.696 19.000 -0.201 0.000 0.823 83 A HN 0.528 nan 8.150 nan 0.000 0.451 84 Y N -1.725 118.412 120.300 -0.272 0.000 2.176 84 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 84 Y C 2.279 178.058 175.900 -0.201 0.000 1.122 84 Y CA 1.698 59.605 58.100 -0.321 0.000 1.128 84 Y CB -0.319 37.810 38.460 -0.552 0.000 1.005 84 Y HN 0.347 nan 8.280 nan 0.000 0.509 85 Y N -0.458 119.815 120.300 -0.044 0.000 2.201 85 Y HA 0.062 4.612 4.550 0.000 0.000 0.292 85 Y C 1.113 176.907 175.900 -0.175 0.000 1.119 85 Y CA 0.086 58.097 58.100 -0.148 0.000 1.127 85 Y CB -1.221 37.194 38.460 -0.075 0.000 1.019 85 Y HN -0.310 nan 8.280 nan 0.000 0.514 86 V N 2.404 122.366 119.914 0.079 0.000 2.673 86 V HA -0.078 4.042 4.120 0.000 0.000 0.303 86 V C 0.596 176.643 176.094 -0.079 0.000 1.046 86 V CA -0.600 61.692 62.300 -0.014 0.000 1.126 86 V CB -0.071 31.769 31.823 0.029 0.000 0.934 86 V HN 0.325 nan 8.190 nan 0.000 0.487 87 H N 7.774 126.692 119.070 -0.252 0.000 2.615 87 H HA 0.184 4.740 4.556 0.000 0.000 0.363 87 H C -1.628 173.579 175.328 -0.202 0.000 1.148 87 H CA -1.904 54.012 56.048 -0.220 0.000 1.401 87 H CB 1.814 31.437 29.762 -0.232 0.000 1.461 87 H HN 0.373 nan 8.280 nan 0.000 0.588 88 P HA -0.224 nan 4.420 nan 0.000 0.216 88 P C 1.811 179.202 177.300 0.151 0.000 1.157 88 P CA 1.094 64.156 63.100 -0.063 0.000 0.880 88 P CB 0.067 31.634 31.700 -0.222 0.000 0.791 89 V N 0.159 120.335 119.914 0.437 0.000 2.453 89 V HA -0.232 3.888 4.120 0.000 0.000 0.252 89 V C 2.001 178.063 176.094 -0.054 0.000 1.068 89 V CA 2.096 64.448 62.300 0.087 0.000 1.070 89 V CB -1.238 30.500 31.823 -0.142 0.000 0.664 89 V HN 0.233 nan 8.190 nan 0.000 0.461 90 N N -1.322 117.280 118.700 -0.164 0.000 2.236 90 N HA 0.202 4.942 4.740 0.000 0.000 0.196 90 N C 1.622 177.072 175.510 -0.100 0.000 1.114 90 N CA 0.029 52.885 53.050 -0.323 0.000 0.859 90 N CB 0.267 38.068 38.487 -1.144 0.000 0.982 90 N HN 0.386 nan 8.380 nan 0.000 0.493 91 I N 1.707 122.275 120.570 -0.002 0.000 2.145 91 I HA -0.394 3.776 4.170 0.000 0.000 0.244 91 I C 2.533 178.797 176.117 0.244 0.000 1.075 91 I CA 1.638 62.999 61.300 0.103 0.000 1.332 91 I CB -0.103 37.940 38.000 0.072 0.000 1.033 91 I HN 0.263 nan 8.210 nan 0.000 0.410 92 Q N -0.259 119.706 119.800 0.275 0.000 1.921 92 Q HA -0.277 4.063 4.340 0.000 0.000 0.208 92 Q C 2.320 178.438 176.000 0.197 0.000 0.994 92 Q CA 2.846 58.801 55.803 0.252 0.000 0.857 92 Q CB -0.459 28.331 28.738 0.087 0.000 0.925 92 Q HN 0.568 nan 8.270 nan 0.000 0.421 93 T N -0.350 114.313 114.554 0.181 0.000 2.721 93 T HA -0.252 4.098 4.350 0.000 0.000 0.268 93 T C 1.756 176.644 174.700 0.314 0.000 1.038 93 T CA 1.738 63.971 62.100 0.222 0.000 1.145 93 T CB -0.357 68.672 68.868 0.269 0.000 0.858 93 T HN 0.381 nan 8.240 nan 0.000 0.459 94 A N 0.150 123.240 122.820 0.450 0.000 1.940 94 A HA -0.047 4.273 4.320 0.000 0.000 0.219 94 A C 2.954 180.710 177.584 0.286 0.000 1.176 94 A CA 1.731 54.090 52.037 0.537 0.000 0.631 94 A CB -1.485 17.855 19.000 0.566 0.000 0.814 94 A HN 0.744 nan 8.150 nan 0.000 0.446 95 C N -1.138 118.313 119.300 0.250 0.000 2.455 95 C HA -0.082 4.378 4.460 0.000 0.000 0.281 95 C C 2.479 177.552 174.990 0.139 0.000 1.237 95 C CA 0.954 60.094 59.018 0.204 0.000 1.726 95 C CB -1.290 26.617 27.740 0.277 0.000 2.068 95 C HN 0.633 nan 8.230 nan 0.000 0.466 96 L N 0.716 122.008 121.223 0.116 0.000 2.085 96 L HA -0.252 4.088 4.340 0.000 0.000 0.218 96 L C 2.172 179.076 176.870 0.055 0.000 1.080 96 L CA 2.197 57.078 54.840 0.068 0.000 0.776 96 L CB -0.924 41.171 42.059 0.060 0.000 0.891 96 L HN 0.482 nan 8.230 nan 0.000 0.437 97 I N -1.379 119.232 120.570 0.068 0.000 2.406 97 I HA -0.271 3.899 4.170 0.000 0.000 0.249 97 I C 2.118 178.259 176.117 0.041 0.000 1.122 97 I CA 0.644 61.965 61.300 0.035 0.000 1.431 97 I CB -0.240 37.761 38.000 0.002 0.000 1.087 97 I HN 0.211 nan 8.210 nan 0.000 0.424 98 M N 0.599 120.235 119.600 0.059 0.000 2.686 98 M HA 0.028 4.508 4.480 0.000 0.000 0.246 98 M C 0.854 177.140 176.300 -0.024 0.000 1.096 98 M CA 0.431 55.746 55.300 0.026 0.000 1.076 98 M CB -1.469 31.157 32.600 0.044 0.000 1.504 98 M HN 0.190 nan 8.290 nan 0.000 0.524 99 E N 0.568 120.773 120.200 0.008 0.000 2.366 99 E HA 0.241 4.591 4.350 0.000 0.000 0.266 99 E C 1.072 177.661 176.600 -0.018 0.000 1.015 99 E CA 0.701 57.101 56.400 -0.001 0.000 0.906 99 E CB 0.332 30.043 29.700 0.018 0.000 0.979 99 E HN 0.603 nan 8.360 nan 0.000 0.443 100 G N 3.154 111.933 108.800 -0.035 0.000 2.189 100 G HA2 -0.397 3.563 3.960 0.000 0.000 0.267 100 G HA3 -0.397 3.563 3.960 0.000 0.000 0.267 100 G C 0.479 175.347 174.900 -0.052 0.000 0.975 100 G CA 0.331 45.412 45.100 -0.032 0.000 0.644 100 G HN 0.942 nan 8.290 nan 0.000 0.537 101 A N -0.039 122.724 122.820 -0.094 0.000 2.616 101 A HA 0.343 4.663 4.320 0.000 0.000 0.234 101 A C 1.193 178.701 177.584 -0.126 0.000 1.024 101 A CA 1.696 53.669 52.037 -0.107 0.000 0.758 101 A CB 0.072 18.910 19.000 -0.270 0.000 0.939 101 A HN 0.610 nan 8.150 nan 0.000 0.510 102 E N 0.874 121.117 120.200 0.071 0.000 2.333 102 E HA -0.131 4.219 4.350 0.000 0.000 0.198 102 E C 1.078 177.803 176.600 0.209 0.000 1.007 102 E CA 2.091 58.586 56.400 0.159 0.000 0.845 102 E CB -0.224 29.623 29.700 0.244 0.000 0.766 102 E HN 0.885 nan 8.360 nan 0.000 0.507 103 F N -1.121 118.851 119.950 0.038 0.000 2.505 103 F HA 0.240 4.767 4.527 0.000 0.000 0.289 103 F C 0.890 176.459 175.800 -0.385 0.000 1.101 103 F CA -0.337 57.582 58.000 -0.136 0.000 1.446 103 F CB -0.982 38.018 39.000 0.001 0.000 1.123 103 F HN -0.301 nan 8.300 nan 0.000 0.564 104 T N 1.230 115.312 114.554 -0.786 0.000 2.868 104 T HA 0.337 4.687 4.350 0.000 0.000 0.292 104 T C -0.341 174.172 174.700 -0.311 0.000 1.028 104 T CA -0.510 61.268 62.100 -0.537 0.000 1.059 104 T CB 1.646 70.171 68.868 -0.572 0.000 0.991 104 T HN 0.507 nan 8.240 nan 0.000 0.531 105 E N 1.792 121.869 120.200 -0.205 0.000 2.499 105 E HA 0.071 4.421 4.350 0.000 0.000 0.327 105 E C -1.433 175.140 176.600 -0.045 0.000 0.929 105 E CA -0.743 55.600 56.400 -0.095 0.000 0.788 105 E CB 0.841 30.509 29.700 -0.054 0.000 1.452 105 E HN 0.507 nan 8.360 nan 0.000 0.387 106 N N 4.239 122.929 118.700 -0.017 0.000 2.452 106 N HA 0.185 4.925 4.740 0.000 0.000 0.266 106 N C -0.895 174.634 175.510 0.031 0.000 1.209 106 N CA 0.213 53.277 53.050 0.024 0.000 0.929 106 N CB 0.316 38.834 38.487 0.052 0.000 1.063 106 N HN 0.529 nan 8.380 nan 0.000 0.472 107 I N 3.931 124.523 120.570 0.036 0.000 2.493 107 I HA 0.439 4.609 4.170 0.000 0.000 0.298 107 I C -0.232 175.908 176.117 0.040 0.000 0.998 107 I CA -0.577 60.744 61.300 0.034 0.000 1.137 107 I CB 1.254 39.271 38.000 0.030 0.000 1.310 107 I HN 0.420 nan 8.210 nan 0.000 0.445 108 I N 5.656 126.246 120.570 0.033 0.000 2.563 108 I HA 0.291 4.461 4.170 0.000 0.000 0.285 108 I C -0.713 175.417 176.117 0.023 0.000 1.123 108 I CA -0.848 60.470 61.300 0.030 0.000 1.059 108 I CB 1.460 39.478 38.000 0.030 0.000 1.229 108 I HN 0.678 nan 8.210 nan 0.000 0.442 109 N N 3.386 122.098 118.700 0.020 0.000 2.725 109 N HA -0.203 4.537 4.740 0.000 0.000 0.251 109 N C 0.642 176.162 175.510 0.017 0.000 1.031 109 N CA 0.837 53.897 53.050 0.016 0.000 0.720 109 N CB -1.496 37.000 38.487 0.014 0.000 0.930 109 N HN 1.361 nan 8.380 nan 0.000 0.543 110 G N -1.416 107.395 108.800 0.019 0.000 2.298 110 G HA2 -0.047 3.913 3.960 0.000 0.000 0.287 110 G HA3 -0.047 3.913 3.960 0.000 0.000 0.287 110 G C -0.021 174.892 174.900 0.022 0.000 1.075 110 G CA 0.413 45.525 45.100 0.020 0.000 0.960 110 G HN 1.702 nan 8.290 nan 0.000 0.502 111 V N -2.722 117.207 119.914 0.025 0.000 2.498 111 V HA 0.759 4.879 4.120 0.000 0.000 0.283 111 V C -0.314 175.798 176.094 0.030 0.000 1.015 111 V CA -1.409 60.907 62.300 0.026 0.000 0.867 111 V CB 1.582 33.418 31.823 0.023 0.000 1.025 111 V HN 0.217 nan 8.190 nan 0.000 0.441 112 E N 5.259 125.479 120.200 0.035 0.000 2.003 112 E HA 0.389 4.739 4.350 0.000 0.000 0.279 112 E C 0.125 176.746 176.600 0.035 0.000 1.132 112 E CA -0.041 56.383 56.400 0.039 0.000 0.888 112 E CB 0.615 30.349 29.700 0.057 0.000 1.056 112 E HN 0.779 nan 8.360 nan 0.000 0.399 113 R N 3.937 124.454 120.500 0.029 0.000 2.637 113 R HA 0.491 4.831 4.340 0.000 0.000 0.291 113 R C -2.706 173.605 176.300 0.017 0.000 0.963 113 R CA -2.178 53.937 56.100 0.025 0.000 0.901 113 R CB 0.997 31.311 30.300 0.024 0.000 1.160 113 R HN 0.164 nan 8.270 nan 0.000 0.457 114 P HA -0.019 nan 4.420 nan 0.000 0.271 114 P C -0.344 176.951 177.300 -0.008 0.000 1.233 114 P CA -0.428 62.669 63.100 -0.006 0.000 0.789 114 P CB 0.362 32.061 31.700 -0.002 0.000 0.951 115 V N 1.882 121.775 119.914 -0.035 0.000 2.479 115 V HA 0.020 4.140 4.120 0.000 0.000 0.281 115 V C 1.006 177.109 176.094 0.014 0.000 1.031 115 V CA 0.336 62.629 62.300 -0.012 0.000 1.038 115 V CB -0.565 31.225 31.823 -0.056 0.000 0.981 115 V HN 0.417 nan 8.190 nan 0.000 0.478 116 K N 3.786 124.213 120.400 0.044 0.000 2.258 116 K HA 0.506 4.826 4.320 0.000 0.000 0.284 116 K C 1.208 177.846 176.600 0.063 0.000 1.051 116 K CA 0.192 56.505 56.287 0.044 0.000 0.923 116 K CB 1.300 33.825 32.500 0.041 0.000 1.046 116 K HN 0.793 nan 8.250 nan 0.000 0.474 117 A N 4.018 126.868 122.820 0.049 0.000 1.870 117 A HA -0.332 3.988 4.320 0.000 0.000 0.219 117 A C 2.130 179.771 177.584 0.094 0.000 1.286 117 A CA 2.643 54.719 52.037 0.065 0.000 0.682 117 A CB -1.301 17.718 19.000 0.032 0.000 0.844 117 A HN 0.922 nan 8.150 nan 0.000 0.460 118 A N 0.241 123.092 122.820 0.051 0.000 1.985 118 A HA -0.315 4.005 4.320 0.000 0.000 0.223 118 A C 1.944 179.603 177.584 0.125 0.000 1.189 118 A CA 2.436 54.509 52.037 0.060 0.000 0.658 118 A CB -0.944 18.064 19.000 0.014 0.000 0.820 118 A HN 0.856 nan 8.150 nan 0.000 0.464 119 E N -0.279 119.985 120.200 0.107 0.000 2.046 119 E HA -0.118 4.232 4.350 0.000 0.000 0.190 119 E C 2.044 178.787 176.600 0.237 0.000 0.982 119 E CA 0.984 57.445 56.400 0.102 0.000 0.800 119 E CB -0.615 29.135 29.700 0.084 0.000 0.756 119 E HN 0.551 nan 8.360 nan 0.000 0.449 120 L N 0.318 121.717 121.223 0.293 0.000 1.978 120 L HA -0.240 4.100 4.340 0.000 0.000 0.218 120 L C 2.693 179.754 176.870 0.320 0.000 1.075 120 L CA 2.108 57.145 54.840 0.329 0.000 0.767 120 L CB -0.602 41.580 42.059 0.205 0.000 0.890 120 L HN 0.146 nan 8.230 nan 0.000 0.434 121 F N 0.415 120.432 119.950 0.110 0.000 2.027 121 F HA -0.348 4.179 4.527 0.000 0.000 0.297 121 F C 2.500 178.341 175.800 0.068 0.000 1.129 121 F CA 1.825 59.868 58.000 0.072 0.000 1.195 121 F CB -0.606 38.420 39.000 0.044 0.000 0.960 121 F HN 0.102 nan 8.300 nan 0.000 0.485 122 A N 0.285 123.267 122.820 0.270 0.000 1.881 122 A HA -0.300 4.020 4.320 0.000 0.000 0.219 122 A C 2.243 179.818 177.584 -0.015 0.000 1.215 122 A CA 2.211 54.286 52.037 0.064 0.000 0.648 122 A CB -1.778 17.224 19.000 0.002 0.000 0.832 122 A HN 0.531 nan 8.150 nan 0.000 0.455 123 F N 0.292 120.264 119.950 0.038 0.000 2.015 123 F HA -0.306 4.221 4.527 0.000 0.000 0.297 123 F C 3.190 178.918 175.800 -0.120 0.000 1.141 123 F CA 2.558 60.590 58.000 0.053 0.000 1.192 123 F CB -0.720 38.338 39.000 0.097 0.000 0.957 123 F HN 0.433 nan 8.300 nan 0.000 0.491 124 T N -0.604 113.987 114.554 0.062 0.000 2.699 124 T HA -0.275 4.075 4.350 0.000 0.000 0.268 124 T C 1.901 176.442 174.700 -0.265 0.000 1.036 124 T CA 1.614 63.608 62.100 -0.177 0.000 1.147 124 T CB -0.872 67.911 68.868 -0.142 0.000 0.862 124 T HN 0.141 nan 8.240 nan 0.000 0.446 125 L N 1.696 122.710 121.223 -0.349 0.000 1.978 125 L HA -0.171 4.169 4.340 0.000 0.000 0.218 125 L C 3.072 179.818 176.870 -0.207 0.000 1.075 125 L CA 2.234 56.843 54.840 -0.386 0.000 0.767 125 L CB -0.509 41.286 42.059 -0.439 0.000 0.890 125 L HN 0.385 nan 8.230 nan 0.000 0.434 126 R N -1.438 118.994 120.500 -0.113 0.000 2.070 126 R HA -0.118 4.222 4.340 0.000 0.000 0.232 126 R C 2.125 178.368 176.300 -0.094 0.000 1.138 126 R CA 1.542 57.623 56.100 -0.031 0.000 0.936 126 R CB -1.374 28.995 30.300 0.115 0.000 0.839 126 R HN 0.242 nan 8.270 nan 0.000 0.429 127 V N 2.213 121.949 119.914 -0.295 0.000 2.277 127 V HA -0.318 3.802 4.120 0.000 0.000 0.255 127 V C 2.611 178.525 176.094 -0.300 0.000 1.074 127 V CA 2.402 64.324 62.300 -0.629 0.000 1.058 127 V CB -0.671 30.547 31.823 -1.010 0.000 0.656 127 V HN 0.430 nan 8.190 nan 0.000 0.449 128 R N 0.208 120.561 120.500 -0.245 0.000 2.369 128 R HA 0.017 4.357 4.340 0.000 0.000 0.200 128 R C 1.568 177.799 176.300 -0.116 0.000 1.046 128 R CA 0.965 56.961 56.100 -0.174 0.000 1.057 128 R CB -0.259 29.929 30.300 -0.186 0.000 0.888 128 R HN 0.508 nan 8.270 nan 0.000 0.474 129 A N -0.093 122.674 122.820 -0.088 0.000 2.275 129 A HA 0.209 4.529 4.320 0.000 0.000 0.212 129 A C 1.375 178.942 177.584 -0.029 0.000 1.201 129 A CA 0.297 52.304 52.037 -0.050 0.000 0.843 129 A CB 0.262 19.245 19.000 -0.029 0.000 0.873 129 A HN 0.387 nan 8.150 nan 0.000 0.492 130 G N 0.979 109.761 108.800 -0.031 0.000 3.639 130 G HA2 0.178 4.138 3.960 0.000 0.000 0.279 130 G HA3 0.178 4.138 3.960 0.000 0.000 0.279 130 G C 0.699 175.586 174.900 -0.021 0.000 1.312 130 G CA 0.247 45.339 45.100 -0.014 0.000 1.355 130 G HN 0.719 nan 8.290 nan 0.000 0.595 131 N N 0.436 119.119 118.700 -0.029 0.000 2.132 131 N HA -0.283 4.457 4.740 0.000 0.000 0.191 131 N C 2.078 177.576 175.510 -0.019 0.000 1.015 131 N CA 2.352 55.381 53.050 -0.035 0.000 0.864 131 N CB -0.777 37.685 38.487 -0.041 0.000 1.006 131 N HN 0.255 nan 8.380 nan 0.000 0.430 132 T N -2.214 112.334 114.554 -0.011 0.000 2.592 132 T HA -0.280 4.070 4.350 0.000 0.000 0.267 132 T C 1.368 176.075 174.700 0.011 0.000 1.060 132 T CA 1.905 64.003 62.100 -0.003 0.000 1.167 132 T CB -0.920 67.948 68.868 -0.000 0.000 0.863 132 T HN 0.136 nan 8.240 nan 0.000 0.431 133 D N 0.857 121.271 120.400 0.024 0.000 2.332 133 D HA 0.137 4.777 4.640 0.000 0.000 0.244 133 D C 0.502 176.883 176.300 0.134 0.000 1.136 133 D CA -0.035 54.004 54.000 0.065 0.000 0.884 133 D CB -0.141 40.678 40.800 0.031 0.000 0.906 133 D HN 0.360 nan 8.370 nan 0.000 0.520 134 V N 0.996 120.939 119.914 0.048 0.000 2.982 134 V HA 0.179 4.299 4.120 0.000 0.000 0.368 134 V C 0.447 176.495 176.094 -0.078 0.000 1.350 134 V CA -0.121 62.177 62.300 -0.003 0.000 1.251 134 V CB 0.294 32.092 31.823 -0.042 0.000 1.284 134 V HN 0.110 nan 8.190 nan 0.000 0.533 135 L N 1.940 123.141 121.223 -0.036 0.000 2.506 135 L HA 0.330 4.670 4.340 0.000 0.000 0.247 135 L C 0.252 177.093 176.870 -0.048 0.000 1.141 135 L CA 0.044 54.852 54.840 -0.054 0.000 0.973 135 L CB 1.070 43.117 42.059 -0.021 0.000 1.319 135 L HN 0.322 nan 8.230 nan 0.000 0.455 136 T N -0.602 113.867 114.554 -0.142 0.000 2.751 136 T HA 0.112 4.462 4.350 0.000 0.000 0.290 136 T C 0.116 174.795 174.700 -0.034 0.000 0.919 136 T CA -0.514 61.506 62.100 -0.132 0.000 1.136 136 T CB 0.212 68.888 68.868 -0.320 0.000 0.875 136 T HN 0.318 nan 8.240 nan 0.000 0.532 137 D N 2.299 122.713 120.400 0.024 0.000 2.210 137 D HA 0.410 5.050 4.640 0.000 0.000 0.249 137 D C 0.920 177.246 176.300 0.044 0.000 1.062 137 D CA -0.778 53.239 54.000 0.028 0.000 0.891 137 D CB 1.786 42.604 40.800 0.031 0.000 1.186 137 D HN 0.469 nan 8.370 nan 0.000 0.432 138 A N 1.514 124.352 122.820 0.031 0.000 1.935 138 A HA -0.136 4.184 4.320 0.000 0.000 0.214 138 A C 1.580 179.172 177.584 0.013 0.000 1.178 138 A CA 1.093 53.148 52.037 0.029 0.000 0.640 138 A CB -0.103 18.912 19.000 0.024 0.000 0.825 138 A HN 0.734 nan 8.150 nan 0.000 0.447 139 E N -1.292 118.915 120.200 0.012 0.000 2.640 139 E HA 0.090 4.440 4.350 0.000 0.000 0.197 139 E C 0.137 176.742 176.600 0.009 0.000 0.925 139 E CA 0.270 56.673 56.400 0.006 0.000 1.604 139 E CB -0.135 29.564 29.700 -0.000 0.000 1.769 139 E HN 0.330 nan 8.360 nan 0.000 0.965 140 E N 0.000 120.206 120.200 0.009 0.000 2.725 140 E HA 0.000 4.350 4.350 0.000 0.000 0.291 140 E CA 0.000 56.405 56.400 0.008 0.000 0.976 140 E CB 0.000 29.702 29.700 0.004 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440