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 2fz1_1_A DATA FIRST_RESID 27 DATA SEQUENCE SPFTIKQPFQ SEVLFAGTKD AEASLTIANI DSVSTLTTFY RHASLESLWV DATA SEQUENCE TIHPTLQAPA FPTTVGVCWV PAQSPVTPTQ ITKTYGGQIF CIGGAIQTLS DATA SEQUENCE PLIVKCPLEM MQPRVKDSIQ YLDSPKLLIS ITAQPTAPPA STCIITVSGT DATA SEQUENCE LSMHSPLITD TST 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.398 174.600 -0.337 0.000 1.055 27 S CA 0.000 58.073 58.200 -0.211 0.000 1.107 27 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 28 P HA 0.179 nan 4.420 nan 0.000 0.269 28 P C -0.732 176.415 177.300 -0.255 0.000 1.205 28 P CA 0.106 63.017 63.100 -0.314 0.000 0.780 28 P CB 0.207 31.815 31.700 -0.154 0.000 0.858 29 F N 0.395 120.369 119.950 0.039 0.000 2.410 29 F HA 0.263 4.790 4.527 -0.000 0.000 0.348 29 F C 1.119 176.986 175.800 0.110 0.000 1.106 29 F CA -0.267 57.767 58.000 0.055 0.000 1.163 29 F CB 0.911 39.946 39.000 0.057 0.000 1.129 29 F HN 0.192 nan 8.300 nan 0.000 0.516 30 T N 2.861 117.602 114.554 0.312 0.000 2.930 30 T HA 0.796 5.146 4.350 -0.000 0.000 0.290 30 T C -0.690 174.108 174.700 0.165 0.000 1.052 30 T CA -0.755 61.487 62.100 0.237 0.000 1.017 30 T CB 2.139 71.118 68.868 0.184 0.000 1.137 30 T HN 0.305 nan 8.240 nan 0.000 0.511 31 I N -1.563 119.072 120.570 0.109 0.000 3.042 31 I HA 0.719 4.889 4.170 -0.000 0.000 0.310 31 I C -0.851 175.274 176.117 0.014 0.000 1.117 31 I CA -1.473 59.861 61.300 0.058 0.000 1.003 31 I CB 1.565 39.597 38.000 0.054 0.000 1.228 31 I HN 0.492 nan 8.210 nan 0.000 0.443 32 K N 2.181 122.593 120.400 0.020 0.000 2.292 32 K HA 0.636 4.956 4.320 -0.000 0.000 0.257 32 K C -1.109 175.504 176.600 0.022 0.000 0.940 32 K CA -0.853 55.444 56.287 0.017 0.000 0.811 32 K CB 1.758 34.277 32.500 0.032 0.000 1.120 32 K HN 0.491 nan 8.250 nan 0.000 0.428 33 Q N 3.082 122.897 119.800 0.026 0.000 2.304 33 Q HA 0.404 4.744 4.340 -0.000 0.000 0.270 33 Q C -2.624 173.451 176.000 0.126 0.000 1.035 33 Q CA -1.858 53.979 55.803 0.057 0.000 0.781 33 Q CB 2.546 31.302 28.738 0.031 0.000 1.261 33 Q HN 0.432 nan 8.270 nan 0.000 0.444 34 P HA 0.655 nan 4.420 nan 0.000 0.285 34 P C -1.010 176.413 177.300 0.206 0.000 1.285 34 P CA -0.431 62.734 63.100 0.109 0.000 0.854 34 P CB 1.108 32.824 31.700 0.026 0.000 1.180 35 F N -3.036 116.873 119.950 -0.069 0.000 2.799 35 F HA 0.598 5.125 4.527 -0.000 0.000 0.316 35 F C -1.958 173.773 175.800 -0.116 0.000 1.155 35 F CA -1.018 56.939 58.000 -0.072 0.000 0.916 35 F CB 1.213 40.171 39.000 -0.070 0.000 1.294 35 F HN 0.346 nan 8.300 nan 0.000 0.447 36 Q N 1.651 121.456 119.800 0.009 0.000 2.285 36 Q HA 0.659 4.999 4.340 -0.000 0.000 0.269 36 Q C -1.874 174.197 176.000 0.118 0.000 1.030 36 Q CA -0.619 55.142 55.803 -0.070 0.000 0.788 36 Q CB 2.302 30.999 28.738 -0.069 0.000 1.266 36 Q HN 0.898 nan 8.270 nan 0.000 0.438 37 S N 2.834 118.615 115.700 0.135 0.000 2.519 37 S HA 0.333 4.803 4.470 -0.000 0.000 0.309 37 S C -1.165 173.456 174.600 0.035 0.000 1.100 37 S CA -0.575 57.695 58.200 0.117 0.000 1.059 37 S CB 1.098 64.395 63.200 0.161 0.000 1.008 37 S HN 0.665 nan 8.310 nan 0.000 0.478 38 E N 2.351 122.558 120.200 0.012 0.000 2.290 38 E HA 0.144 4.494 4.350 -0.000 0.000 0.277 38 E C 0.892 177.487 176.600 -0.007 0.000 1.035 38 E CA -0.231 56.141 56.400 -0.047 0.000 0.873 38 E CB 0.990 30.689 29.700 -0.002 0.000 1.029 38 E HN 0.542 nan 8.360 nan 0.000 0.419 39 V N 1.800 121.685 119.914 -0.048 0.000 3.484 39 V HA 0.326 4.446 4.120 -0.000 0.000 0.252 39 V C -0.053 176.040 176.094 -0.002 0.000 1.282 39 V CA -0.090 62.206 62.300 -0.007 0.000 1.104 39 V CB 0.439 32.254 31.823 -0.013 0.000 0.868 39 V HN 0.379 nan 8.190 nan 0.000 0.457 40 L N -0.027 121.149 121.223 -0.078 0.000 2.592 40 L HA 0.662 5.002 4.340 -0.000 0.000 0.258 40 L C -1.974 174.808 176.870 -0.146 0.000 0.926 40 L CA -0.602 54.227 54.840 -0.019 0.000 0.885 40 L CB 2.119 44.171 42.059 -0.011 0.000 1.380 40 L HN 0.094 nan 8.230 nan 0.000 0.415 41 F N 4.129 124.076 119.950 -0.005 0.000 2.308 41 F HA 0.774 5.301 4.527 -0.000 0.000 0.370 41 F C 0.815 176.612 175.800 -0.005 0.000 1.100 41 F CA -0.013 57.985 58.000 -0.003 0.000 1.108 41 F CB 1.256 40.252 39.000 -0.007 0.000 1.293 41 F HN 0.656 nan 8.300 nan 0.000 0.478 42 A N 1.647 124.525 122.820 0.097 0.000 2.274 42 A HA 0.816 5.136 4.320 -0.000 0.000 0.297 42 A C 1.252 178.876 177.584 0.066 0.000 1.191 42 A CA 0.256 52.331 52.037 0.064 0.000 0.889 42 A CB 0.083 19.096 19.000 0.022 0.000 1.294 42 A HN 1.209 nan 8.150 nan 0.000 0.506 43 G N -2.064 106.759 108.800 0.039 0.000 2.475 43 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.209 43 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.209 43 G C 1.223 176.113 174.900 -0.016 0.000 1.127 43 G CA 1.192 46.307 45.100 0.025 0.000 0.681 43 G HN 1.436 nan 8.290 nan 0.000 0.517 44 T N 1.190 115.735 114.554 -0.015 0.000 2.720 44 T HA 0.180 4.530 4.350 -0.000 0.000 0.268 44 T C 0.988 175.658 174.700 -0.050 0.000 1.037 44 T CA 2.115 64.186 62.100 -0.049 0.000 1.144 44 T CB -0.284 68.565 68.868 -0.032 0.000 0.864 44 T HN 1.086 nan 8.240 nan 0.000 0.444 45 K N 1.008 121.394 120.400 -0.023 0.000 2.548 45 K HA 0.454 4.774 4.320 -0.000 0.000 0.282 45 K C -2.242 174.355 176.600 -0.006 0.000 1.006 45 K CA -1.029 55.246 56.287 -0.020 0.000 0.892 45 K CB 1.160 33.649 32.500 -0.018 0.000 1.499 45 K HN -0.120 nan 8.250 nan 0.000 0.433 46 D N 0.395 120.793 120.400 -0.004 0.000 2.399 46 D HA 0.481 5.121 4.640 -0.000 0.000 0.241 46 D C -0.554 175.748 176.300 0.003 0.000 1.133 46 D CA 0.084 54.086 54.000 0.002 0.000 0.890 46 D CB 1.144 41.945 40.800 0.003 0.000 1.201 46 D HN 0.793 nan 8.370 nan 0.000 0.432 47 A N 1.073 123.896 122.820 0.004 0.000 2.605 47 A HA 0.513 4.833 4.320 -0.000 0.000 0.294 47 A C -0.995 176.590 177.584 0.001 0.000 1.062 47 A CA -0.846 51.193 52.037 0.004 0.000 0.682 47 A CB 1.291 20.296 19.000 0.007 0.000 1.278 47 A HN 0.491 nan 8.150 nan 0.000 0.410 48 E N -0.380 119.819 120.200 -0.001 0.000 2.249 48 E HA 0.784 5.134 4.350 -0.000 0.000 0.263 48 E C -0.510 176.085 176.600 -0.008 0.000 0.950 48 E CA -0.714 55.683 56.400 -0.005 0.000 0.827 48 E CB 2.247 31.946 29.700 -0.002 0.000 1.220 48 E HN 1.281 nan 8.360 nan 0.000 0.411 49 A N 1.088 123.899 122.820 -0.015 0.000 2.530 49 A HA 0.431 4.751 4.320 -0.000 0.000 0.297 49 A C -1.307 176.262 177.584 -0.025 0.000 1.059 49 A CA -0.597 51.429 52.037 -0.018 0.000 0.782 49 A CB 1.617 20.602 19.000 -0.025 0.000 1.301 49 A HN 0.330 nan 8.150 nan 0.000 0.394 50 S N 1.727 117.419 115.700 -0.013 0.000 2.596 50 S HA 0.653 5.123 4.470 -0.000 0.000 0.318 50 S C -0.773 173.827 174.600 0.001 0.000 1.097 50 S CA -0.307 57.889 58.200 -0.007 0.000 1.080 50 S CB 0.463 63.667 63.200 0.006 0.000 0.991 50 S HN 0.549 nan 8.310 nan 0.000 0.471 51 L N 3.744 124.967 121.223 0.001 0.000 2.342 51 L HA 0.398 4.738 4.340 -0.000 0.000 0.276 51 L C 0.289 177.196 176.870 0.061 0.000 0.997 51 L CA -0.731 54.122 54.840 0.022 0.000 0.838 51 L CB 1.639 43.702 42.059 0.008 0.000 1.224 51 L HN 0.603 nan 8.230 nan 0.000 0.416 52 T N 0.191 114.778 114.554 0.056 0.000 2.775 52 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 52 T C 1.711 176.454 174.700 0.071 0.000 0.909 52 T CA -0.736 61.406 62.100 0.070 0.000 1.081 52 T CB 0.504 69.402 68.868 0.050 0.000 0.891 52 T HN 0.258 nan 8.240 nan 0.000 0.544 53 I N 2.847 123.484 120.570 0.112 0.000 2.113 53 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 53 I C 2.827 178.960 176.117 0.026 0.000 1.057 53 I CA 1.915 63.277 61.300 0.104 0.000 1.314 53 I CB -1.941 36.151 38.000 0.154 0.000 1.022 53 I HN 0.773 nan 8.210 nan 0.000 0.408 54 A N 0.330 123.160 122.820 0.017 0.000 2.245 54 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 54 A C 1.751 179.315 177.584 -0.034 0.000 1.171 54 A CA 1.874 53.900 52.037 -0.019 0.000 0.688 54 A CB -1.220 17.785 19.000 0.008 0.000 0.781 54 A HN 0.693 nan 8.150 nan 0.000 0.479 55 N N -0.598 118.091 118.700 -0.018 0.000 2.204 55 N HA 0.269 5.009 4.740 -0.000 0.000 0.219 55 N C 0.028 175.518 175.510 -0.033 0.000 1.151 55 N CA -0.211 52.824 53.050 -0.025 0.000 0.867 55 N CB 0.342 38.825 38.487 -0.007 0.000 1.043 55 N HN 0.717 nan 8.380 nan 0.000 0.516 56 I N -0.997 119.546 120.570 -0.045 0.000 2.428 56 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 56 I C 0.992 177.066 176.117 -0.073 0.000 1.019 56 I CA -0.819 60.456 61.300 -0.042 0.000 1.351 56 I CB 0.964 38.953 38.000 -0.019 0.000 1.412 56 I HN -0.001 nan 8.210 nan 0.000 0.513 57 D N 3.661 124.034 120.400 -0.044 0.000 2.370 57 D HA -0.318 4.322 4.640 -0.000 0.000 0.190 57 D C 1.616 177.869 176.300 -0.079 0.000 1.019 57 D CA 2.171 56.144 54.000 -0.046 0.000 0.869 57 D CB -0.729 40.062 40.800 -0.015 0.000 0.944 57 D HN 0.706 nan 8.370 nan 0.000 0.456 58 S N 0.289 115.934 115.700 -0.092 0.000 2.378 58 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 58 S C 2.408 176.841 174.600 -0.278 0.000 1.037 58 S CA 1.516 59.624 58.200 -0.154 0.000 1.069 58 S CB -0.610 62.502 63.200 -0.147 0.000 1.006 58 S HN 0.247 nan 8.310 nan 0.000 0.423 59 V N 2.056 121.718 119.914 -0.420 0.000 2.220 59 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 59 V C 2.752 178.714 176.094 -0.220 0.000 1.056 59 V CA 2.343 64.402 62.300 -0.402 0.000 1.016 59 V CB -1.306 30.313 31.823 -0.340 0.000 0.639 59 V HN 0.762 nan 8.190 nan 0.000 0.446 60 S N -0.854 114.751 115.700 -0.159 0.000 2.393 60 S HA -0.368 4.102 4.470 -0.000 0.000 0.234 60 S C 1.907 176.431 174.600 -0.127 0.000 1.064 60 S CA 2.802 60.930 58.200 -0.119 0.000 1.088 60 S CB -0.981 62.163 63.200 -0.094 0.000 0.939 60 S HN 0.645 nan 8.310 nan 0.000 0.448 61 T N 2.895 117.374 114.554 -0.124 0.000 2.569 61 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 61 T C 1.812 176.459 174.700 -0.088 0.000 1.074 61 T CA 1.946 63.980 62.100 -0.110 0.000 1.176 61 T CB -0.699 68.127 68.868 -0.071 0.000 0.863 61 T HN 0.417 nan 8.240 nan 0.000 0.410 62 L N 1.336 122.523 121.223 -0.060 0.000 2.013 62 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 62 L C 2.971 179.895 176.870 0.090 0.000 1.073 62 L CA 2.043 56.896 54.840 0.022 0.000 0.753 62 L CB -1.743 40.289 42.059 -0.044 0.000 0.890 62 L HN 0.441 nan 8.230 nan 0.000 0.432 63 T N -4.034 110.515 114.554 -0.008 0.000 2.897 63 T HA -0.224 4.126 4.350 -0.000 0.000 0.271 63 T C 1.834 176.583 174.700 0.082 0.000 1.084 63 T CA 1.643 63.775 62.100 0.054 0.000 1.123 63 T CB -0.892 67.952 68.868 -0.040 0.000 0.865 63 T HN 0.337 nan 8.240 nan 0.000 0.496 64 T N 1.587 116.076 114.554 -0.108 0.000 2.668 64 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 64 T C 0.971 175.425 174.700 -0.410 0.000 1.041 64 T CA 2.117 63.994 62.100 -0.371 0.000 1.160 64 T CB -0.698 67.730 68.868 -0.734 0.000 0.857 64 T HN 0.673 nan 8.240 nan 0.000 0.455 65 F N -0.625 119.336 119.950 0.019 0.000 2.660 65 F HA 0.316 4.843 4.527 -0.000 0.000 0.302 65 F C 0.059 175.547 175.800 -0.519 0.000 1.103 65 F CA -0.778 57.068 58.000 -0.257 0.000 1.340 65 F CB 0.096 38.857 39.000 -0.399 0.000 1.048 65 F HN 0.130 nan 8.300 nan 0.000 0.551 66 Y N -1.096 119.248 120.300 0.073 0.000 2.630 66 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 66 Y C 1.156 177.001 175.900 -0.091 0.000 1.051 66 Y CA -1.833 56.274 58.100 0.012 0.000 1.121 66 Y CB 0.865 39.329 38.460 0.006 0.000 1.299 66 Y HN -0.307 nan 8.280 nan 0.000 0.498 67 R N -0.402 120.080 120.500 -0.029 0.000 2.237 67 R HA 0.147 4.487 4.340 -0.000 0.000 0.195 67 R C -0.735 175.210 176.300 -0.592 0.000 0.956 67 R CA 0.388 56.297 56.100 -0.318 0.000 1.029 67 R CB 0.200 30.257 30.300 -0.404 0.000 0.972 67 R HN 0.763 nan 8.270 nan 0.000 0.493 68 H N -0.812 118.191 119.070 -0.113 0.000 2.782 68 H HA 0.575 5.131 4.556 -0.000 0.000 0.347 68 H C -1.125 174.043 175.328 -0.266 0.000 1.038 68 H CA -0.549 55.343 56.048 -0.259 0.000 1.255 68 H CB 2.211 31.607 29.762 -0.611 0.000 1.623 68 H HN 0.102 nan 8.280 nan 0.000 0.525 69 A N 2.248 125.052 122.820 -0.027 0.000 2.486 69 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 69 A C -0.906 176.667 177.584 -0.018 0.000 1.048 69 A CA -0.650 51.352 52.037 -0.058 0.000 0.696 69 A CB 2.017 20.972 19.000 -0.075 0.000 1.278 69 A HN 0.518 nan 8.150 nan 0.000 0.405 70 S N 0.526 116.215 115.700 -0.019 0.000 2.588 70 S HA 0.708 5.178 4.470 -0.000 0.000 0.275 70 S C -1.369 173.225 174.600 -0.010 0.000 1.130 70 S CA -0.452 57.740 58.200 -0.013 0.000 0.855 70 S CB 1.093 64.297 63.200 0.006 0.000 1.116 70 S HN 0.666 nan 8.310 nan 0.000 0.472 71 L N 3.085 124.299 121.223 -0.015 0.000 2.257 71 L HA 0.441 4.781 4.340 -0.000 0.000 0.290 71 L C 0.744 177.615 176.870 0.002 0.000 1.044 71 L CA -0.215 54.627 54.840 0.003 0.000 0.810 71 L CB 1.248 43.300 42.059 -0.013 0.000 1.193 71 L HN 0.726 nan 8.230 nan 0.000 0.425 72 E N 1.254 121.468 120.200 0.023 0.000 2.371 72 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 72 E C -0.080 176.535 176.600 0.025 0.000 1.012 72 E CA 0.197 56.609 56.400 0.021 0.000 0.860 72 E CB 0.471 30.190 29.700 0.032 0.000 0.811 72 E HN 0.563 nan 8.360 nan 0.000 0.502 73 S N -1.206 114.514 115.700 0.033 0.000 2.580 73 S HA 0.524 4.994 4.470 -0.000 0.000 0.281 73 S C -1.616 173.008 174.600 0.042 0.000 1.129 73 S CA -1.012 57.225 58.200 0.062 0.000 0.862 73 S CB 0.575 63.857 63.200 0.136 0.000 1.090 73 S HN 0.130 nan 8.310 nan 0.000 0.451 74 L N 1.958 123.215 121.223 0.056 0.000 2.612 74 L HA 0.976 5.316 4.340 -0.000 0.000 0.256 74 L C -2.217 174.674 176.870 0.035 0.000 0.949 74 L CA -0.014 54.770 54.840 -0.093 0.000 0.867 74 L CB 1.682 43.598 42.059 -0.239 0.000 1.417 74 L HN 1.295 nan 8.230 nan 0.000 0.414 75 W N 2.939 124.175 121.300 -0.106 0.000 2.982 75 W HA 0.668 5.328 4.660 -0.000 0.000 0.344 75 W C -2.429 174.318 176.519 0.380 0.000 1.215 75 W CA -1.109 56.319 57.345 0.138 0.000 1.182 75 W CB 0.472 29.970 29.460 0.065 0.000 1.437 75 W HN 0.492 nan 8.180 nan 0.000 0.570 76 V N 2.276 122.626 119.914 0.727 0.000 2.630 76 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 76 V C -0.672 175.621 176.094 0.333 0.000 1.046 76 V CA 0.280 62.779 62.300 0.333 0.000 0.934 76 V CB 1.624 33.498 31.823 0.084 0.000 1.003 76 V HN 0.938 nan 8.190 nan 0.000 0.451 77 T N 5.980 120.623 114.554 0.149 0.000 2.909 77 T HA 0.652 5.002 4.350 -0.000 0.000 0.299 77 T C -1.034 173.574 174.700 -0.154 0.000 1.073 77 T CA -0.550 61.566 62.100 0.026 0.000 0.999 77 T CB 1.325 70.248 68.868 0.091 0.000 1.098 77 T HN 0.574 nan 8.240 nan 0.000 0.477 78 I N 4.777 125.176 120.570 -0.284 0.000 2.355 78 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 78 I C 0.100 176.032 176.117 -0.308 0.000 0.999 78 I CA -0.907 60.248 61.300 -0.241 0.000 1.163 78 I CB 1.187 39.035 38.000 -0.253 0.000 1.316 78 I HN 0.627 nan 8.210 nan 0.000 0.454 79 H N 6.913 125.929 119.070 -0.089 0.000 2.488 79 H HA 0.349 4.905 4.556 -0.000 0.000 0.322 79 H C -2.426 172.868 175.328 -0.057 0.000 1.078 79 H CA -1.939 54.072 56.048 -0.062 0.000 1.260 79 H CB 1.512 31.240 29.762 -0.057 0.000 1.425 79 H HN 0.273 nan 8.280 nan 0.000 0.471 80 P HA 0.078 nan 4.420 nan 0.000 0.294 80 P C 0.181 177.515 177.300 0.057 0.000 1.294 80 P CA -0.430 62.694 63.100 0.039 0.000 0.827 80 P CB 1.748 33.458 31.700 0.017 0.000 0.992 81 T N 1.434 116.024 114.554 0.061 0.000 2.862 81 T HA 0.277 4.627 4.350 -0.000 0.000 0.276 81 T C 1.478 176.216 174.700 0.063 0.000 0.974 81 T CA -0.709 61.432 62.100 0.068 0.000 0.966 81 T CB 0.097 69.015 68.868 0.083 0.000 1.072 81 T HN 0.377 nan 8.240 nan 0.000 0.538 82 L N 0.948 122.208 121.223 0.062 0.000 2.551 82 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 82 L C 2.131 179.042 176.870 0.069 0.000 1.153 82 L CA 0.912 55.784 54.840 0.053 0.000 0.851 82 L CB -0.425 41.661 42.059 0.045 0.000 0.959 82 L HN 0.387 nan 8.230 nan 0.000 0.451 83 Q N 1.143 121.003 119.800 0.099 0.000 2.123 83 Q HA 0.022 4.362 4.340 -0.000 0.000 0.199 83 Q C 2.438 178.537 176.000 0.165 0.000 0.966 83 Q CA 1.761 57.660 55.803 0.161 0.000 0.845 83 Q CB -0.580 28.262 28.738 0.174 0.000 0.907 83 Q HN 0.680 nan 8.270 nan 0.000 0.439 84 A N 1.420 124.309 122.820 0.114 0.000 1.881 84 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 84 A C -0.453 177.162 177.584 0.052 0.000 1.215 84 A CA 2.018 54.111 52.037 0.094 0.000 0.648 84 A CB -1.838 17.200 19.000 0.064 0.000 0.832 84 A HN 0.325 nan 8.150 nan 0.000 0.455 85 P HA -0.150 nan 4.420 nan 0.000 0.216 85 P C 1.606 178.851 177.300 -0.092 0.000 1.150 85 P CA 2.107 65.192 63.100 -0.024 0.000 0.843 85 P CB -0.132 31.554 31.700 -0.023 0.000 0.787 86 A N -2.043 120.684 122.820 -0.154 0.000 1.930 86 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 86 A C 0.956 178.125 177.584 -0.691 0.000 1.176 86 A CA 0.906 52.681 52.037 -0.436 0.000 0.632 86 A CB -0.894 17.807 19.000 -0.499 0.000 0.819 86 A HN 0.157 nan 8.150 nan 0.000 0.445 87 F N 0.950 120.909 119.950 0.016 0.000 2.531 87 F HA 0.303 4.830 4.527 -0.000 0.000 0.333 87 F C -2.440 173.371 175.800 0.018 0.000 1.292 87 F CA -2.492 55.518 58.000 0.017 0.000 1.184 87 F CB 1.141 40.151 39.000 0.018 0.000 1.426 87 F HN -0.007 nan 8.300 nan 0.000 0.559 88 P HA -0.014 nan 4.420 nan 0.000 0.263 88 P C -0.291 177.075 177.300 0.110 0.000 1.175 88 P CA 0.435 63.592 63.100 0.096 0.000 0.761 88 P CB 0.853 32.589 31.700 0.059 0.000 0.794 89 T N 1.767 116.374 114.554 0.088 0.000 2.886 89 T HA 0.299 4.649 4.350 -0.000 0.000 0.292 89 T C -0.218 174.523 174.700 0.068 0.000 1.012 89 T CA -0.386 61.759 62.100 0.075 0.000 0.982 89 T CB 1.125 70.034 68.868 0.068 0.000 1.018 89 T HN 0.138 nan 8.240 nan 0.000 0.451 90 T N 2.757 117.346 114.554 0.059 0.000 2.749 90 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 90 T C -0.396 174.341 174.700 0.062 0.000 0.936 90 T CA -0.274 61.862 62.100 0.060 0.000 1.060 90 T CB 0.364 69.257 68.868 0.043 0.000 0.904 90 T HN 0.535 nan 8.240 nan 0.000 0.500 91 V N 3.667 123.636 119.914 0.092 0.000 2.569 91 V HA 0.924 5.044 4.120 -0.000 0.000 0.301 91 V C -0.203 175.979 176.094 0.146 0.000 1.044 91 V CA -0.279 62.069 62.300 0.080 0.000 0.874 91 V CB 1.461 33.306 31.823 0.038 0.000 1.002 91 V HN 0.878 nan 8.190 nan 0.000 0.424 92 G N 4.568 113.424 108.800 0.092 0.000 2.473 92 G HA2 0.835 4.795 3.960 -0.000 0.000 0.321 92 G HA3 0.835 4.795 3.960 -0.000 0.000 0.321 92 G C -0.888 174.041 174.900 0.049 0.000 1.200 92 G CA -0.257 44.911 45.100 0.112 0.000 0.963 92 G HN 1.801 nan 8.290 nan 0.000 0.483 93 V N -2.795 117.149 119.914 0.051 0.000 3.188 93 V HA 0.853 4.973 4.120 -0.000 0.000 0.305 93 V C -0.857 175.186 176.094 -0.084 0.000 1.232 93 V CA -1.217 61.041 62.300 -0.071 0.000 1.043 93 V CB 1.344 33.081 31.823 -0.143 0.000 1.068 93 V HN 1.240 nan 8.190 nan 0.000 0.439 94 C N 1.658 120.836 119.300 -0.204 0.000 3.046 94 C HA 0.666 5.126 4.460 -0.000 0.000 0.388 94 C C -1.598 173.278 174.990 -0.190 0.000 1.041 94 C CA -0.472 58.468 59.018 -0.131 0.000 1.241 94 C CB 0.754 28.478 27.740 -0.026 0.000 1.638 94 C HN 1.034 nan 8.230 nan 0.000 0.539 95 W N 4.137 125.473 121.300 0.061 0.000 2.365 95 W HA 0.688 5.348 4.660 -0.000 0.000 0.316 95 W C 0.066 176.623 176.519 0.064 0.000 1.164 95 W CA -0.279 57.103 57.345 0.062 0.000 1.204 95 W CB 1.507 31.008 29.460 0.069 0.000 1.213 95 W HN 0.574 nan 8.180 nan 0.000 0.539 96 V N 4.214 124.348 119.914 0.365 0.000 3.178 96 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 96 V C -2.432 173.776 176.094 0.191 0.000 1.262 96 V CA -2.422 60.011 62.300 0.222 0.000 1.030 96 V CB 2.957 34.866 31.823 0.143 0.000 1.074 96 V HN 0.237 nan 8.190 nan 0.000 0.438 97 P HA 0.309 nan 4.420 nan 0.000 0.281 97 P C 0.554 177.910 177.300 0.093 0.000 1.286 97 P CA 0.392 63.554 63.100 0.103 0.000 0.772 97 P CB 1.181 32.928 31.700 0.077 0.000 0.862 98 A N 4.329 127.206 122.820 0.095 0.000 1.885 98 A HA -0.291 4.029 4.320 -0.000 0.000 0.260 98 A C 1.586 179.211 177.584 0.067 0.000 2.398 98 A CA 2.434 54.520 52.037 0.082 0.000 0.786 98 A CB -1.517 17.531 19.000 0.080 0.000 0.834 98 A HN 0.644 nan 8.150 nan 0.000 0.548 99 Q N 0.321 120.159 119.800 0.063 0.000 2.296 99 Q HA 0.323 4.663 4.340 -0.000 0.000 0.273 99 Q C -0.119 175.910 176.000 0.049 0.000 0.900 99 Q CA 0.621 56.455 55.803 0.052 0.000 0.993 99 Q CB -0.732 28.035 28.738 0.049 0.000 1.132 99 Q HN 0.484 nan 8.270 nan 0.000 0.439 100 S N 2.309 118.042 115.700 0.054 0.000 2.480 100 S HA 0.398 4.868 4.470 -0.000 0.000 0.286 100 S C -1.558 173.068 174.600 0.044 0.000 1.180 100 S CA -1.355 56.876 58.200 0.052 0.000 1.075 100 S CB 1.054 64.293 63.200 0.064 0.000 0.996 100 S HN 0.279 nan 8.310 nan 0.000 0.487 101 P HA -0.004 nan 4.420 nan 0.000 0.236 101 P C 0.159 177.476 177.300 0.028 0.000 1.172 101 P CA 0.186 63.303 63.100 0.030 0.000 0.759 101 P CB -0.188 31.527 31.700 0.026 0.000 0.843 102 V N 0.736 120.670 119.914 0.033 0.000 2.963 102 V HA 0.167 4.287 4.120 -0.000 0.000 0.306 102 V C 1.104 177.211 176.094 0.023 0.000 1.077 102 V CA 0.398 62.715 62.300 0.030 0.000 1.124 102 V CB 0.804 32.649 31.823 0.037 0.000 0.987 102 V HN 0.227 nan 8.190 nan 0.000 0.487 103 T N 2.515 117.080 114.554 0.017 0.000 2.863 103 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 103 T C -1.962 172.743 174.700 0.007 0.000 1.009 103 T CA -2.116 59.990 62.100 0.011 0.000 0.989 103 T CB 2.081 70.955 68.868 0.010 0.000 1.004 103 T HN 0.423 nan 8.240 nan 0.000 0.455 104 P HA -0.113 nan 4.420 nan 0.000 0.218 104 P C 1.428 178.728 177.300 0.000 0.000 1.146 104 P CA 1.307 64.404 63.100 -0.005 0.000 0.820 104 P CB -0.198 31.496 31.700 -0.010 0.000 0.778 105 T N -0.339 114.217 114.554 0.004 0.000 2.849 105 T HA -0.187 4.163 4.350 -0.000 0.000 0.270 105 T C 1.292 175.996 174.700 0.007 0.000 1.066 105 T CA 1.217 63.320 62.100 0.005 0.000 1.130 105 T CB -0.562 68.309 68.868 0.006 0.000 0.864 105 T HN 0.468 nan 8.240 nan 0.000 0.481 106 Q N 0.111 119.917 119.800 0.009 0.000 2.201 106 Q HA 0.373 4.713 4.340 -0.000 0.000 0.236 106 Q C 1.360 177.369 176.000 0.014 0.000 0.857 106 Q CA -0.204 55.607 55.803 0.013 0.000 1.025 106 Q CB -0.290 28.458 28.738 0.017 0.000 1.124 106 Q HN 0.400 nan 8.270 nan 0.000 0.473 107 I N 1.877 122.452 120.570 0.009 0.000 2.087 107 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 107 I C 2.004 178.127 176.117 0.010 0.000 1.054 107 I CA 2.223 63.528 61.300 0.008 0.000 1.311 107 I CB -0.480 37.520 38.000 0.001 0.000 1.024 107 I HN 0.353 nan 8.210 nan 0.000 0.402 108 T N -1.277 113.278 114.554 0.001 0.000 3.077 108 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 108 T C 1.498 176.204 174.700 0.011 0.000 1.146 108 T CA 0.834 62.931 62.100 -0.005 0.000 1.091 108 T CB -0.300 68.559 68.868 -0.014 0.000 0.892 108 T HN 0.381 nan 8.240 nan 0.000 0.533 109 K N 1.332 121.745 120.400 0.021 0.000 2.393 109 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 109 K C 1.170 177.801 176.600 0.051 0.000 1.026 109 K CA 0.374 56.680 56.287 0.030 0.000 1.064 109 K CB 0.395 32.910 32.500 0.025 0.000 0.833 109 K HN 0.548 nan 8.250 nan 0.000 0.521 110 T N -3.058 111.533 114.554 0.061 0.000 2.940 110 T HA 0.119 4.469 4.350 -0.000 0.000 0.288 110 T C 0.837 175.623 174.700 0.143 0.000 1.033 110 T CA -0.832 61.328 62.100 0.100 0.000 1.033 110 T CB 1.192 70.116 68.868 0.093 0.000 1.079 110 T HN 0.022 nan 8.240 nan 0.000 0.496 111 Y N 2.956 123.276 120.300 0.034 0.000 1.979 111 Y HA -0.036 4.514 4.550 -0.000 0.000 0.262 111 Y C 2.657 178.588 175.900 0.052 0.000 1.142 111 Y CA 2.683 60.806 58.100 0.039 0.000 1.096 111 Y CB -1.114 37.372 38.460 0.043 0.000 0.958 111 Y HN 0.852 nan 8.280 nan 0.000 0.484 112 G N -0.255 108.565 108.800 0.033 0.000 2.499 112 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.221 112 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.221 112 G C 1.018 175.904 174.900 -0.024 0.000 1.109 112 G CA 0.576 45.656 45.100 -0.032 0.000 0.749 112 G HN 0.766 nan 8.290 nan 0.000 0.568 113 G N -0.608 108.190 108.800 -0.004 0.000 2.163 113 G HA2 0.291 4.251 3.960 -0.000 0.000 0.239 113 G HA3 0.291 4.251 3.960 -0.000 0.000 0.239 113 G C -0.258 174.616 174.900 -0.044 0.000 1.148 113 G CA 0.127 45.221 45.100 -0.010 0.000 0.880 113 G HN 0.506 nan 8.290 nan 0.000 0.466 114 Q N 0.638 120.423 119.800 -0.025 0.000 2.352 114 Q HA 0.533 4.873 4.340 -0.000 0.000 0.270 114 Q C -1.075 174.881 176.000 -0.074 0.000 1.006 114 Q CA -0.689 55.054 55.803 -0.100 0.000 0.880 114 Q CB 1.952 30.683 28.738 -0.012 0.000 1.392 114 Q HN 0.582 nan 8.270 nan 0.000 0.401 115 I N 3.164 123.559 120.570 -0.291 0.000 2.545 115 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 115 I C -1.196 174.714 176.117 -0.345 0.000 1.040 115 I CA -0.690 60.534 61.300 -0.126 0.000 1.068 115 I CB 1.334 39.291 38.000 -0.072 0.000 1.251 115 I HN 0.479 nan 8.210 nan 0.000 0.424 116 F N 3.854 123.792 119.950 -0.021 0.000 2.593 116 F HA 0.572 5.099 4.527 0.000 0.000 0.320 116 F C 0.218 176.013 175.800 -0.009 0.000 1.060 116 F CA -0.852 57.138 58.000 -0.016 0.000 0.940 116 F CB 1.203 40.191 39.000 -0.019 0.000 1.268 116 F HN 0.372 nan 8.300 nan 0.000 0.475 117 C N 2.061 121.474 119.300 0.188 0.000 2.380 117 C HA 0.826 5.286 4.460 -0.000 0.000 0.393 117 C C -0.729 174.327 174.990 0.110 0.000 1.284 117 C CA -0.376 58.708 59.018 0.110 0.000 2.033 117 C CB 0.842 28.622 27.740 0.067 0.000 2.165 117 C HN 0.581 nan 8.230 nan 0.000 0.540 118 I N 3.172 123.787 120.570 0.076 0.000 2.642 118 I HA 0.460 4.630 4.170 -0.000 0.000 0.273 118 I C 0.400 176.549 176.117 0.053 0.000 1.208 118 I CA 0.392 61.728 61.300 0.061 0.000 1.037 118 I CB 0.081 38.114 38.000 0.054 0.000 1.253 118 I HN 1.078 nan 8.210 nan 0.000 0.504 119 G N 3.401 112.225 108.800 0.040 0.000 2.825 119 G HA2 0.239 4.199 3.960 -0.000 0.000 0.100 119 G HA3 0.239 4.199 3.960 -0.000 0.000 0.100 119 G C 0.315 175.222 174.900 0.010 0.000 1.195 119 G CA 0.235 45.351 45.100 0.025 0.000 1.317 119 G HN 0.402 nan 8.290 nan 0.000 0.632 120 G N 1.135 109.935 108.800 0.000 0.000 3.471 120 G HA2 0.670 4.630 3.960 -0.000 0.000 0.254 120 G HA3 0.670 4.630 3.960 -0.000 0.000 0.254 120 G C 0.199 175.099 174.900 0.000 0.000 1.199 120 G CA 1.683 46.779 45.100 -0.007 0.000 1.683 120 G HN 1.433 nan 8.290 nan 0.000 0.625 121 A N 0.150 122.975 122.820 0.008 0.000 2.593 121 A HA 0.618 4.938 4.320 -0.000 0.000 0.304 121 A C 0.060 177.653 177.584 0.015 0.000 1.233 121 A CA -0.797 51.246 52.037 0.010 0.000 0.661 121 A CB 0.128 19.137 19.000 0.014 0.000 1.338 121 A HN 0.518 nan 8.150 nan 0.000 0.495 122 I N 0.129 120.709 120.570 0.017 0.000 2.872 122 I HA 0.144 4.314 4.170 -0.000 0.000 0.278 122 I C -0.189 175.947 176.117 0.030 0.000 1.005 122 I CA 0.693 62.005 61.300 0.020 0.000 2.196 122 I CB -0.562 37.450 38.000 0.019 0.000 1.438 122 I HN 0.430 nan 8.210 nan 0.000 0.935 123 Q N 2.035 121.851 119.800 0.027 0.000 2.788 123 Q HA 0.329 4.669 4.340 -0.000 0.000 0.261 123 Q C 0.224 176.234 176.000 0.017 0.000 1.029 123 Q CA 0.043 55.864 55.803 0.031 0.000 0.848 123 Q CB 0.808 29.572 28.738 0.043 0.000 1.185 123 Q HN 0.669 nan 8.270 nan 0.000 0.482 124 T N -2.887 111.672 114.554 0.007 0.000 3.408 124 T HA 0.089 4.439 4.350 -0.000 0.000 0.274 124 T C 0.314 175.011 174.700 -0.006 0.000 0.839 124 T CA -0.540 61.562 62.100 0.004 0.000 0.881 124 T CB -0.325 68.548 68.868 0.009 0.000 1.210 124 T HN 0.301 nan 8.240 nan 0.000 0.644 125 L N 3.041 124.260 121.223 -0.007 0.000 2.578 125 L HA 0.170 4.510 4.340 -0.000 0.000 0.279 125 L C 1.493 178.342 176.870 -0.035 0.000 1.227 125 L CA 0.369 55.201 54.840 -0.014 0.000 0.900 125 L CB 1.106 43.159 42.059 -0.010 0.000 1.144 125 L HN 0.348 nan 8.230 nan 0.000 0.496 126 S N 4.464 120.140 115.700 -0.041 0.000 2.562 126 S HA 0.105 4.575 4.470 -0.000 0.000 0.221 126 S C -1.180 173.358 174.600 -0.104 0.000 0.975 126 S CA -0.276 57.877 58.200 -0.078 0.000 0.918 126 S CB -0.199 62.971 63.200 -0.050 0.000 0.772 126 S HN 0.593 nan 8.310 nan 0.000 0.531 127 P HA 0.060 nan 4.420 nan 0.000 0.286 127 P C -0.295 176.948 177.300 -0.096 0.000 1.577 127 P CA 0.063 63.111 63.100 -0.086 0.000 0.805 127 P CB -0.348 31.315 31.700 -0.061 0.000 1.706 128 L N 2.717 123.857 121.223 -0.137 0.000 2.422 128 L HA 0.229 4.569 4.340 -0.000 0.000 0.256 128 L C 0.384 177.126 176.870 -0.213 0.000 1.202 128 L CA -0.205 54.516 54.840 -0.198 0.000 1.119 128 L CB -0.621 41.286 42.059 -0.253 0.000 1.383 128 L HN 0.048 nan 8.230 nan 0.000 0.411 129 I N 1.159 121.652 120.570 -0.128 0.000 3.042 129 I HA 0.585 4.755 4.170 -0.000 0.000 0.310 129 I C -1.056 175.086 176.117 0.042 0.000 1.117 129 I CA -1.021 60.263 61.300 -0.027 0.000 1.003 129 I CB 2.254 40.209 38.000 -0.074 0.000 1.228 129 I HN -0.112 nan 8.210 nan 0.000 0.443 130 V N 4.066 124.099 119.914 0.199 0.000 2.447 130 V HA 0.348 4.468 4.120 -0.000 0.000 0.292 130 V C 0.223 176.589 176.094 0.454 0.000 1.021 130 V CA -0.765 61.704 62.300 0.280 0.000 0.850 130 V CB 1.559 33.555 31.823 0.288 0.000 1.005 130 V HN 0.737 nan 8.190 nan 0.000 0.426 131 K N 2.634 123.179 120.400 0.240 0.000 2.401 131 K HA 0.189 4.509 4.320 -0.000 0.000 0.278 131 K C -0.108 176.542 176.600 0.083 0.000 1.018 131 K CA -0.053 56.337 56.287 0.172 0.000 0.981 131 K CB 0.868 33.375 32.500 0.011 0.000 0.933 131 K HN 0.796 nan 8.250 nan 0.000 0.477 132 C N 6.857 125.987 119.300 -0.283 0.000 2.369 132 C HA 0.422 4.882 4.460 -0.000 0.000 0.358 132 C C -2.162 172.634 174.990 -0.322 0.000 1.274 132 C CA -1.808 56.704 59.018 -0.843 0.000 1.935 132 C CB 0.205 26.854 27.740 -1.818 0.000 2.431 132 C HN 0.538 nan 8.230 nan 0.000 0.545 133 P HA 0.200 nan 4.420 nan 0.000 0.234 133 P C 0.332 177.593 177.300 -0.065 0.000 1.799 133 P CA -0.071 62.997 63.100 -0.054 0.000 1.118 133 P CB 0.105 31.829 31.700 0.040 0.000 1.827 134 L N 1.310 122.474 121.223 -0.098 0.000 2.450 134 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 134 L C 1.866 178.710 176.870 -0.043 0.000 1.149 134 L CA 1.353 56.143 54.840 -0.083 0.000 0.816 134 L CB -1.133 40.871 42.059 -0.090 0.000 0.932 134 L HN 0.141 nan 8.230 nan 0.000 0.449 135 E N -0.280 119.905 120.200 -0.025 0.000 2.338 135 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 135 E C 1.875 178.474 176.600 -0.002 0.000 1.007 135 E CA 0.998 57.391 56.400 -0.011 0.000 0.849 135 E CB -0.159 29.542 29.700 0.001 0.000 0.774 135 E HN 0.394 nan 8.360 nan 0.000 0.506 136 M N -0.210 119.395 119.600 0.007 0.000 2.333 136 M HA 0.241 4.721 4.480 -0.000 0.000 0.257 136 M C -0.171 176.140 176.300 0.018 0.000 1.078 136 M CA 0.087 55.400 55.300 0.023 0.000 1.005 136 M CB 0.500 33.136 32.600 0.060 0.000 1.444 136 M HN 0.037 nan 8.290 nan 0.000 0.496 137 M N -2.336 117.262 119.600 -0.003 0.000 3.079 137 M HA 0.538 5.018 4.480 -0.000 0.000 0.277 137 M C -1.076 175.198 176.300 -0.043 0.000 1.317 137 M CA -1.088 54.208 55.300 -0.007 0.000 0.793 137 M CB 1.020 33.626 32.600 0.010 0.000 1.690 137 M HN -0.288 nan 8.290 nan 0.000 0.451 138 Q N 2.031 121.795 119.800 -0.059 0.000 2.294 138 Q HA 0.431 4.771 4.340 -0.000 0.000 0.257 138 Q C -2.328 173.592 176.000 -0.133 0.000 0.955 138 Q CA -1.470 54.251 55.803 -0.136 0.000 0.936 138 Q CB 1.192 29.812 28.738 -0.197 0.000 1.188 138 Q HN 0.365 nan 8.270 nan 0.000 0.420 139 P HA 0.063 nan 4.420 nan 0.000 0.239 139 P C -0.434 176.799 177.300 -0.111 0.000 1.188 139 P CA 0.172 63.210 63.100 -0.103 0.000 0.794 139 P CB 0.463 32.116 31.700 -0.079 0.000 0.937 140 R N 0.911 121.292 120.500 -0.199 0.000 2.522 140 R HA 0.086 4.426 4.340 -0.000 0.000 0.284 140 R C 0.990 177.245 176.300 -0.075 0.000 1.032 140 R CA 0.277 56.274 56.100 -0.173 0.000 1.049 140 R CB 0.329 30.382 30.300 -0.411 0.000 0.956 140 R HN 0.046 nan 8.270 nan 0.000 0.422 141 V N -1.003 118.918 119.914 0.011 0.000 3.432 141 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 141 V C 0.345 176.480 176.094 0.068 0.000 1.464 141 V CA 0.066 62.389 62.300 0.038 0.000 1.046 141 V CB 0.064 31.880 31.823 -0.012 0.000 0.887 141 V HN 0.586 nan 8.190 nan 0.000 0.441 142 K N 0.357 120.817 120.400 0.101 0.000 2.587 142 K HA 0.522 4.842 4.320 -0.000 0.000 0.256 142 K C -2.085 174.596 176.600 0.134 0.000 0.974 142 K CA -0.108 56.225 56.287 0.076 0.000 0.855 142 K CB 2.535 35.038 32.500 0.006 0.000 1.292 142 K HN 0.363 nan 8.250 nan 0.000 0.444 143 D N -0.574 119.914 120.400 0.147 0.000 2.825 143 D HA 0.265 4.905 4.640 -0.000 0.000 0.327 143 D C 0.199 176.529 176.300 0.050 0.000 1.277 143 D CA -0.376 53.768 54.000 0.240 0.000 0.950 143 D CB 1.705 42.777 40.800 0.452 0.000 1.438 143 D HN 0.232 nan 8.370 nan 0.000 0.526 144 S N -0.755 115.010 115.700 0.109 0.000 2.595 144 S HA 0.148 4.618 4.470 -0.000 0.000 0.235 144 S C 0.550 175.122 174.600 -0.046 0.000 0.974 144 S CA 0.517 58.733 58.200 0.027 0.000 0.942 144 S CB -0.818 62.441 63.200 0.098 0.000 0.766 144 S HN 0.304 nan 8.310 nan 0.000 0.536 145 I N -1.794 118.703 120.570 -0.121 0.000 3.279 145 I HA 0.540 4.710 4.170 -0.000 0.000 0.315 145 I C -0.891 175.022 176.117 -0.341 0.000 1.225 145 I CA -1.500 59.654 61.300 -0.243 0.000 0.947 145 I CB 1.519 39.319 38.000 -0.333 0.000 1.293 145 I HN -0.346 nan 8.210 nan 0.000 0.468 146 Q N 1.204 120.822 119.800 -0.304 0.000 2.340 146 Q HA 0.490 4.830 4.340 -0.000 0.000 0.259 146 Q C -2.013 173.838 176.000 -0.247 0.000 0.964 146 Q CA -0.178 55.504 55.803 -0.201 0.000 0.900 146 Q CB 0.823 29.508 28.738 -0.089 0.000 1.228 146 Q HN 0.517 nan 8.270 nan 0.000 0.449 147 Y N 3.142 123.452 120.300 0.017 0.000 2.376 147 Y HA 0.277 4.827 4.550 -0.000 0.000 0.325 147 Y C 0.426 176.338 175.900 0.019 0.000 1.199 147 Y CA -0.805 57.306 58.100 0.019 0.000 1.206 147 Y CB 1.130 39.603 38.460 0.022 0.000 1.229 147 Y HN 0.595 nan 8.280 nan 0.000 0.480 148 L N -0.488 120.850 121.223 0.192 0.000 2.766 148 L HA 0.263 4.603 4.340 -0.000 0.000 0.242 148 L C 0.045 176.976 176.870 0.102 0.000 1.136 148 L CA -0.004 54.905 54.840 0.115 0.000 0.933 148 L CB -0.102 42.004 42.059 0.078 0.000 1.241 148 L HN 0.512 nan 8.230 nan 0.000 0.522 149 D N -1.181 119.286 120.400 0.111 0.000 2.670 149 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 149 D C 0.715 177.046 176.300 0.052 0.000 1.286 149 D CA -0.162 53.882 54.000 0.073 0.000 0.830 149 D CB 0.003 40.837 40.800 0.057 0.000 1.065 149 D HN 0.123 nan 8.370 nan 0.000 0.486 150 S N 0.384 116.123 115.700 0.064 0.000 2.596 150 S HA 0.358 4.828 4.470 -0.000 0.000 0.260 150 S C -2.435 172.205 174.600 0.066 0.000 1.336 150 S CA -0.911 57.312 58.200 0.040 0.000 0.993 150 S CB 0.681 63.916 63.200 0.057 0.000 0.923 150 S HN -0.115 nan 8.310 nan 0.000 0.567 151 P HA 0.265 nan 4.420 nan 0.000 0.268 151 P C -0.957 176.477 177.300 0.223 0.000 1.204 151 P CA -0.065 63.117 63.100 0.137 0.000 0.768 151 P CB 0.350 32.076 31.700 0.042 0.000 0.842 152 K N 2.898 123.470 120.400 0.286 0.000 2.371 152 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 152 K C -1.587 175.161 176.600 0.247 0.000 0.934 152 K CA -0.844 55.574 56.287 0.219 0.000 0.798 152 K CB 1.333 33.913 32.500 0.133 0.000 1.204 152 K HN 0.379 nan 8.250 nan 0.000 0.427 153 L N 6.452 127.706 121.223 0.052 0.000 2.356 153 L HA 0.444 4.784 4.340 -0.000 0.000 0.277 153 L C -1.399 175.346 176.870 -0.208 0.000 0.996 153 L CA -0.792 53.875 54.840 -0.287 0.000 0.822 153 L CB 1.201 42.876 42.059 -0.639 0.000 1.256 153 L HN 0.687 nan 8.230 nan 0.000 0.413 154 L N 5.875 126.971 121.223 -0.212 0.000 2.325 154 L HA 0.575 4.915 4.340 -0.000 0.000 0.279 154 L C -0.415 176.369 176.870 -0.145 0.000 1.054 154 L CA -0.681 54.084 54.840 -0.125 0.000 0.804 154 L CB 2.020 44.038 42.059 -0.067 0.000 1.200 154 L HN 0.578 nan 8.230 nan 0.000 0.436 155 I N 1.664 122.179 120.570 -0.091 0.000 2.607 155 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 155 I C -0.545 175.550 176.117 -0.037 0.000 1.129 155 I CA -0.287 60.967 61.300 -0.075 0.000 1.042 155 I CB 2.342 40.294 38.000 -0.080 0.000 1.242 155 I HN 0.519 nan 8.210 nan 0.000 0.421 156 S N 7.569 123.257 115.700 -0.021 0.000 2.707 156 S HA 0.637 5.107 4.470 -0.000 0.000 0.312 156 S C -0.991 173.613 174.600 0.006 0.000 1.116 156 S CA -0.593 57.604 58.200 -0.005 0.000 1.078 156 S CB 0.646 63.846 63.200 0.001 0.000 0.997 156 S HN 0.381 nan 8.310 nan 0.000 0.477 157 I N 4.032 124.605 120.570 0.006 0.000 2.412 157 I HA 0.442 4.612 4.170 -0.000 0.000 0.296 157 I C 0.077 176.203 176.117 0.015 0.000 0.987 157 I CA -0.480 60.827 61.300 0.013 0.000 1.180 157 I CB 1.441 39.447 38.000 0.010 0.000 1.340 157 I HN 0.597 nan 8.210 nan 0.000 0.455 158 T N 5.288 119.855 114.554 0.021 0.000 2.930 158 T HA 0.650 5.000 4.350 -0.000 0.000 0.313 158 T C 0.109 174.825 174.700 0.026 0.000 1.019 158 T CA -0.436 61.676 62.100 0.021 0.000 1.004 158 T CB 1.457 70.338 68.868 0.022 0.000 0.987 158 T HN 0.734 nan 8.240 nan 0.000 0.456 159 A N 2.775 125.605 122.820 0.018 0.000 2.242 159 A HA 0.753 5.073 4.320 -0.000 0.000 0.304 159 A C 0.273 177.871 177.584 0.024 0.000 1.100 159 A CA -0.676 51.372 52.037 0.019 0.000 0.860 159 A CB 0.479 19.476 19.000 -0.006 0.000 1.168 159 A HN 0.625 nan 8.150 nan 0.000 0.503 160 Q N 0.060 119.881 119.800 0.036 0.000 2.330 160 Q HA 0.229 4.569 4.340 -0.000 0.000 0.279 160 Q C -1.823 174.188 176.000 0.017 0.000 1.024 160 Q CA -0.733 55.107 55.803 0.063 0.000 0.900 160 Q CB 0.569 29.399 28.738 0.154 0.000 1.221 160 Q HN 0.443 nan 8.270 nan 0.000 0.396 161 P HA -0.118 nan 4.420 nan 0.000 0.213 161 P C -0.393 176.906 177.300 -0.001 0.000 1.170 161 P CA 1.387 64.495 63.100 0.014 0.000 0.898 161 P CB -0.072 31.643 31.700 0.026 0.000 0.787 162 T N -1.097 113.473 114.554 0.026 0.000 3.474 162 T HA 0.559 4.909 4.350 -0.000 0.000 0.270 162 T C 0.501 175.150 174.700 -0.085 0.000 1.079 162 T CA -0.648 61.462 62.100 0.016 0.000 1.110 162 T CB -0.747 68.178 68.868 0.095 0.000 1.087 162 T HN 0.175 nan 8.240 nan 0.000 0.784 163 A N 5.248 127.963 122.820 -0.176 0.000 2.536 163 A HA 0.446 4.766 4.320 -0.000 0.000 0.234 163 A C -1.415 175.728 177.584 -0.736 0.000 1.076 163 A CA -1.075 50.753 52.037 -0.350 0.000 0.769 163 A CB -0.261 18.616 19.000 -0.205 0.000 1.020 163 A HN 0.625 nan 8.150 nan 0.000 0.508 164 P HA 0.256 nan 4.420 nan 0.000 0.279 164 P C -2.093 174.972 177.300 -0.393 0.000 1.252 164 P CA -1.397 61.034 63.100 -1.115 0.000 0.811 164 P CB 0.421 31.695 31.700 -0.709 0.000 1.035 165 P HA -0.003 nan 4.420 nan 0.000 0.217 165 P C 0.358 177.632 177.300 -0.043 0.000 1.151 165 P CA 1.312 64.371 63.100 -0.068 0.000 0.828 165 P CB 0.196 31.902 31.700 0.009 0.000 0.788 166 A N -0.772 122.037 122.820 -0.018 0.000 2.530 166 A HA 0.570 4.890 4.320 -0.000 0.000 0.288 166 A C -0.361 177.241 177.584 0.030 0.000 1.172 166 A CA -0.477 51.565 52.037 0.007 0.000 0.733 166 A CB 0.653 19.672 19.000 0.031 0.000 1.320 166 A HN 0.000 nan 8.150 nan 0.000 0.419 167 S N -0.081 115.657 115.700 0.064 0.000 2.573 167 S HA 0.105 4.575 4.470 -0.000 0.000 0.297 167 S C 0.844 175.507 174.600 0.106 0.000 1.280 167 S CA 0.655 58.924 58.200 0.116 0.000 1.061 167 S CB 0.664 64.013 63.200 0.248 0.000 0.812 167 S HN 0.792 nan 8.310 nan 0.000 0.500 168 T N 0.717 115.324 114.554 0.089 0.000 3.065 168 T HA 0.218 4.568 4.350 -0.000 0.000 0.252 168 T C 0.476 175.220 174.700 0.073 0.000 1.099 168 T CA 0.680 62.835 62.100 0.090 0.000 1.063 168 T CB -0.845 68.078 68.868 0.091 0.000 0.948 168 T HN 1.001 nan 8.240 nan 0.000 0.506 169 C N -0.125 119.211 119.300 0.060 0.000 3.224 169 C HA 0.574 5.034 4.460 -0.000 0.000 0.348 169 C C -1.448 173.522 174.990 -0.033 0.000 1.242 169 C CA -2.054 56.979 59.018 0.026 0.000 1.180 169 C CB 0.252 27.998 27.740 0.010 0.000 1.458 169 C HN 0.211 nan 8.230 nan 0.000 0.485 170 I N 1.482 122.007 120.570 -0.075 0.000 2.562 170 I HA 0.614 4.784 4.170 -0.000 0.000 0.301 170 I C -0.441 175.610 176.117 -0.110 0.000 1.003 170 I CA -0.824 60.326 61.300 -0.250 0.000 1.127 170 I CB 1.713 39.492 38.000 -0.369 0.000 1.304 170 I HN 0.601 nan 8.210 nan 0.000 0.446 171 I N 4.250 124.707 120.570 -0.189 0.000 2.410 171 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 171 I C 0.031 176.104 176.117 -0.073 0.000 1.009 171 I CA -0.307 60.943 61.300 -0.085 0.000 1.111 171 I CB 2.026 39.964 38.000 -0.104 0.000 1.262 171 I HN 0.650 nan 8.210 nan 0.000 0.443 172 T N 2.796 117.365 114.554 0.025 0.000 2.930 172 T HA 0.798 5.148 4.350 -0.000 0.000 0.290 172 T C -0.631 174.071 174.700 0.003 0.000 1.052 172 T CA -0.771 61.339 62.100 0.017 0.000 1.017 172 T CB 2.330 71.236 68.868 0.063 0.000 1.137 172 T HN 0.178 nan 8.240 nan 0.000 0.511 173 V N 1.873 121.773 119.914 -0.023 0.000 2.531 173 V HA 0.696 4.816 4.120 -0.000 0.000 0.301 173 V C -0.357 175.546 176.094 -0.317 0.000 1.034 173 V CA -0.701 61.557 62.300 -0.070 0.000 0.865 173 V CB 1.758 33.664 31.823 0.138 0.000 0.995 173 V HN 1.217 nan 8.190 nan 0.000 0.424 174 S N 2.126 117.292 115.700 -0.890 0.000 2.671 174 S HA 1.037 5.507 4.470 -0.000 0.000 0.299 174 S C 0.070 173.624 174.600 -1.744 0.000 1.116 174 S CA -0.277 57.064 58.200 -1.431 0.000 0.912 174 S CB 2.328 64.794 63.200 -1.224 0.000 1.130 174 S HN 1.404 nan 8.310 nan 0.000 0.501 175 G N 0.175 107.915 108.800 -1.766 0.000 2.325 175 G HA2 0.530 4.490 3.960 -0.000 0.000 0.295 175 G HA3 0.530 4.490 3.960 -0.000 0.000 0.295 175 G C -1.735 172.899 174.900 -0.445 0.000 1.274 175 G CA -0.407 44.174 45.100 -0.866 0.000 0.857 175 G HN 0.970 nan 8.290 nan 0.000 0.499 176 T N -0.362 114.186 114.554 -0.010 0.000 2.912 176 T HA 0.715 5.065 4.350 -0.000 0.000 0.299 176 T C -0.578 174.209 174.700 0.146 0.000 1.052 176 T CA -0.579 61.585 62.100 0.106 0.000 0.996 176 T CB 2.000 70.903 68.868 0.059 0.000 1.070 176 T HN 0.537 nan 8.240 nan 0.000 0.465 177 L N 1.763 123.063 121.223 0.128 0.000 2.325 177 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 177 L C 0.177 177.042 176.870 -0.008 0.000 1.023 177 L CA -0.877 53.986 54.840 0.038 0.000 0.811 177 L CB 2.048 44.093 42.059 -0.023 0.000 1.249 177 L HN 0.730 nan 8.230 nan 0.000 0.431 178 S N 4.783 120.474 115.700 -0.014 0.000 2.601 178 S HA 0.660 5.130 4.470 -0.000 0.000 0.312 178 S C -0.514 174.072 174.600 -0.022 0.000 1.107 178 S CA -0.730 57.471 58.200 0.002 0.000 1.129 178 S CB 0.157 63.385 63.200 0.047 0.000 0.982 178 S HN 0.488 nan 8.310 nan 0.000 0.469 179 M N 4.447 123.975 119.600 -0.120 0.000 2.528 179 M HA 0.618 5.098 4.480 -0.000 0.000 0.321 179 M C -0.516 175.784 176.300 0.000 0.000 1.153 179 M CA -0.833 54.332 55.300 -0.226 0.000 0.951 179 M CB 1.845 34.019 32.600 -0.710 0.000 1.705 179 M HN 0.837 nan 8.290 nan 0.000 0.451 180 H N -2.005 117.177 119.070 0.187 0.000 2.966 180 H HA 0.684 5.240 4.556 -0.000 0.000 0.330 180 H C -1.025 174.533 175.328 0.382 0.000 1.292 180 H CA -1.269 54.958 56.048 0.299 0.000 1.127 180 H CB 1.092 30.968 29.762 0.189 0.000 1.863 180 H HN 0.722 nan 8.280 nan 0.000 0.543 181 S N 1.149 117.132 115.700 0.472 0.000 3.388 181 S HA -0.108 4.362 4.470 -0.000 0.000 0.569 181 S C -2.726 171.974 174.600 0.166 0.000 0.676 181 S CA -0.025 58.364 58.200 0.314 0.000 1.373 181 S CB -1.164 62.290 63.200 0.423 0.000 1.106 181 S HN 0.734 nan 8.310 nan 0.000 0.833 182 P HA 0.243 nan 4.420 nan 0.000 0.268 182 P C -0.350 176.915 177.300 -0.059 0.000 1.204 182 P CA -0.541 62.504 63.100 -0.092 0.000 0.768 182 P CB 0.466 32.116 31.700 -0.084 0.000 0.842 183 L N 5.502 126.678 121.223 -0.079 0.000 2.257 183 L HA 0.345 4.685 4.340 -0.000 0.000 0.290 183 L C -0.750 176.125 176.870 0.008 0.000 1.044 183 L CA -0.503 54.319 54.840 -0.030 0.000 0.810 183 L CB -0.020 42.023 42.059 -0.028 0.000 1.193 183 L HN 0.154 nan 8.230 nan 0.000 0.425 184 I N 5.607 126.178 120.570 0.001 0.000 2.406 184 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 184 I C 0.756 176.891 176.117 0.031 0.000 1.101 184 I CA 0.625 61.932 61.300 0.011 0.000 1.334 184 I CB 0.101 38.101 38.000 -0.001 0.000 1.421 184 I HN 0.717 nan 8.210 nan 0.000 0.513 185 T N 2.684 117.281 114.554 0.071 0.000 2.618 185 T HA 0.255 4.605 4.350 -0.000 0.000 0.286 185 T C -1.270 173.485 174.700 0.092 0.000 1.027 185 T CA -0.654 61.491 62.100 0.074 0.000 1.063 185 T CB 1.314 70.227 68.868 0.074 0.000 1.440 185 T HN 0.545 nan 8.240 nan 0.000 0.505 186 D N 1.418 121.871 120.400 0.088 0.000 2.383 186 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 186 D C 1.418 177.810 176.300 0.153 0.000 1.263 186 D CA 0.436 54.484 54.000 0.081 0.000 0.936 186 D CB 0.921 41.752 40.800 0.051 0.000 1.053 186 D HN 0.588 nan 8.370 nan 0.000 0.507 187 T N 0.875 115.496 114.554 0.112 0.000 2.951 187 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 187 T C 1.999 176.740 174.700 0.069 0.000 1.073 187 T CA 1.618 63.764 62.100 0.075 0.000 1.134 187 T CB -0.362 68.441 68.868 -0.108 0.000 0.884 187 T HN 0.337 nan 8.240 nan 0.000 0.479 188 S N 0.369 116.097 115.700 0.046 0.000 2.434 188 S HA -0.131 4.339 4.470 -0.000 0.000 0.250 188 S C 0.976 175.607 174.600 0.052 0.000 1.102 188 S CA 1.923 60.144 58.200 0.035 0.000 1.104 188 S CB -1.051 62.167 63.200 0.028 0.000 0.957 188 S HN 0.726 nan 8.310 nan 0.000 0.456 189 T N 0.000 114.605 114.554 0.085 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 189 T CA 0.000 62.152 62.100 0.086 0.000 1.349 189 T CB 0.000 68.897 68.868 0.049 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658