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 3q08_1_F DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.676 176.600 0.127 0.000 0.988 8 K CA 0.000 56.330 56.287 0.072 0.000 0.838 8 K CB 0.000 32.527 32.500 0.045 0.000 1.064 9 I N 2.938 123.566 120.570 0.096 0.000 2.529 9 I HA 0.203 4.372 4.170 -0.003 0.000 0.284 9 I C -1.045 175.099 176.117 0.046 0.000 1.088 9 I CA -0.390 60.967 61.300 0.095 0.000 1.062 9 I CB 1.890 39.908 38.000 0.031 0.000 1.218 9 I HN 0.420 nan 8.210 nan 0.000 0.442 10 E N 5.930 126.164 120.200 0.057 0.000 2.151 10 E HA 0.332 4.681 4.350 -0.003 0.000 0.275 10 E C 0.553 177.162 176.600 0.014 0.000 0.936 10 E CA -0.713 55.705 56.400 0.029 0.000 0.777 10 E CB 2.382 32.103 29.700 0.035 0.000 1.108 10 E HN 0.488 nan 8.360 nan 0.000 0.401 11 R N 3.039 123.535 120.500 -0.008 0.000 2.134 11 R HA -0.228 4.111 4.340 -0.003 0.000 0.248 11 R C 1.948 178.244 176.300 -0.007 0.000 1.143 11 R CA 2.398 58.486 56.100 -0.020 0.000 0.957 11 R CB -0.598 29.688 30.300 -0.024 0.000 0.867 11 R HN 0.739 nan 8.270 nan 0.000 0.441 12 G N -1.265 107.539 108.800 0.006 0.000 2.422 12 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.218 12 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.218 12 G C 1.247 176.160 174.900 0.022 0.000 1.146 12 G CA 1.265 46.373 45.100 0.013 0.000 0.769 12 G HN 0.462 nan 8.290 nan 0.000 0.547 13 T N 0.846 115.421 114.554 0.035 0.000 2.735 13 T HA 0.039 4.388 4.350 -0.003 0.000 0.256 13 T C 2.306 177.049 174.700 0.071 0.000 1.042 13 T CA 0.704 62.838 62.100 0.056 0.000 1.147 13 T CB -0.192 68.722 68.868 0.076 0.000 0.865 13 T HN 0.165 nan 8.240 nan 0.000 0.421 14 I N 0.894 121.506 120.570 0.070 0.000 2.423 14 I HA -0.074 4.094 4.170 -0.003 0.000 0.254 14 I C 1.598 177.703 176.117 -0.019 0.000 1.151 14 I CA 1.235 62.552 61.300 0.028 0.000 1.421 14 I CB -0.046 37.878 38.000 -0.126 0.000 1.079 14 I HN 0.216 nan 8.210 nan 0.000 0.431 15 L N -0.423 120.787 121.223 -0.022 0.000 2.599 15 L HA -0.046 4.293 4.340 -0.003 0.000 0.230 15 L C 1.689 178.540 176.870 -0.030 0.000 1.141 15 L CA 0.510 55.328 54.840 -0.036 0.000 0.877 15 L CB -0.332 41.707 42.059 -0.034 0.000 1.009 15 L HN 0.109 nan 8.230 nan 0.000 0.447 16 T N -1.616 112.936 114.554 -0.004 0.000 3.010 16 T HA 0.137 4.485 4.350 -0.003 0.000 0.257 16 T C 0.622 175.327 174.700 0.008 0.000 1.020 16 T CA 0.055 62.157 62.100 0.004 0.000 0.938 16 T CB 0.342 69.221 68.868 0.018 0.000 1.049 16 T HN 0.192 nan 8.240 nan 0.000 0.522 17 Q N 2.223 122.036 119.800 0.021 0.000 2.274 17 Q HA 0.354 4.692 4.340 -0.003 0.000 0.260 17 Q C -2.625 173.388 176.000 0.021 0.000 0.974 17 Q CA -2.336 53.493 55.803 0.043 0.000 0.876 17 Q CB 1.885 30.693 28.738 0.115 0.000 1.297 17 Q HN 0.136 nan 8.270 nan 0.000 0.446 18 P HA 0.054 nan 4.420 nan 0.000 0.275 18 P C 0.152 177.446 177.300 -0.010 0.000 1.228 18 P CA 0.350 63.441 63.100 -0.016 0.000 0.786 18 P CB 0.603 32.290 31.700 -0.022 0.000 0.927 19 G N 0.454 109.215 108.800 -0.064 0.000 2.171 19 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.238 19 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.238 19 G C -0.290 174.527 174.900 -0.139 0.000 1.039 19 G CA -0.318 44.711 45.100 -0.118 0.000 0.759 19 G HN 0.490 nan 8.290 nan 0.000 0.501 20 V N 0.570 120.405 119.914 -0.131 0.000 2.427 20 V HA 0.664 4.783 4.120 -0.003 0.000 0.286 20 V C 0.398 176.406 176.094 -0.143 0.000 1.034 20 V CA -0.855 61.399 62.300 -0.077 0.000 0.893 20 V CB 1.215 33.026 31.823 -0.019 0.000 0.982 20 V HN 0.226 nan 8.190 nan 0.000 0.452 21 F N 2.637 122.653 119.950 0.109 0.000 2.438 21 F HA 0.597 5.121 4.527 -0.005 0.000 0.356 21 F C 1.042 176.886 175.800 0.074 0.000 1.099 21 F CA -0.000 58.067 58.000 0.113 0.000 1.185 21 F CB 1.118 40.155 39.000 0.063 0.000 1.115 21 F HN 0.552 nan 8.300 nan 0.000 0.526 22 G N 2.275 111.199 108.800 0.208 0.000 2.372 22 G HA2 0.574 4.533 3.960 -0.003 0.000 0.323 22 G HA3 0.574 4.533 3.960 -0.003 0.000 0.323 22 G C -1.655 173.200 174.900 -0.075 0.000 1.152 22 G CA -0.601 44.384 45.100 -0.193 0.000 0.906 22 G HN 0.477 nan 8.290 nan 0.000 0.460 23 V N 2.937 122.753 119.914 -0.164 0.000 2.398 23 V HA 0.345 4.463 4.120 -0.003 0.000 0.282 23 V C -0.956 175.101 176.094 -0.063 0.000 1.014 23 V CA -0.652 61.640 62.300 -0.013 0.000 0.838 23 V CB 0.645 32.480 31.823 0.019 0.000 1.018 23 V HN 0.632 nan 8.190 nan 0.000 0.432 24 F N 2.447 122.411 119.950 0.023 0.000 2.410 24 F HA 0.617 5.143 4.527 -0.002 0.000 0.349 24 F C 0.781 176.667 175.800 0.143 0.000 1.117 24 F CA -0.328 57.754 58.000 0.137 0.000 1.104 24 F CB 1.810 40.850 39.000 0.068 0.000 1.122 24 F HN 0.330 nan 8.300 nan 0.000 0.483 25 T N 4.022 118.821 114.554 0.408 0.000 2.890 25 T HA 0.419 4.768 4.350 -0.003 0.000 0.295 25 T C -0.391 174.515 174.700 0.344 0.000 0.993 25 T CA -0.755 61.505 62.100 0.265 0.000 0.979 25 T CB 1.121 70.125 68.868 0.227 0.000 0.967 25 T HN 0.205 nan 8.240 nan 0.000 0.441 26 M N 3.725 123.400 119.600 0.125 0.000 2.084 26 M HA 0.512 4.990 4.480 -0.003 0.000 0.351 26 M C -0.856 175.406 176.300 -0.063 0.000 1.240 26 M CA -0.678 54.694 55.300 0.120 0.000 1.083 26 M CB -0.381 32.236 32.600 0.028 0.000 1.593 26 M HN 0.498 nan 8.290 nan 0.000 0.463 27 F N 1.932 121.747 119.950 -0.225 0.000 2.470 27 F HA 0.604 5.129 4.527 -0.003 0.000 0.329 27 F C 0.360 175.897 175.800 -0.439 0.000 1.072 27 F CA -0.746 57.038 58.000 -0.360 0.000 0.989 27 F CB 1.482 40.054 39.000 -0.713 0.000 1.193 27 F HN 0.332 nan 8.300 nan 0.000 0.481 28 K N 3.915 124.331 120.400 0.026 0.000 2.579 28 K HA 0.427 4.745 4.320 -0.003 0.000 0.250 28 K C -1.296 175.345 176.600 0.068 0.000 0.952 28 K CA -0.546 55.708 56.287 -0.054 0.000 0.857 28 K CB 0.984 33.316 32.500 -0.280 0.000 1.123 28 K HN 0.668 nan 8.250 nan 0.000 0.433 29 L N 4.594 125.850 121.223 0.056 0.000 2.601 29 L HA 0.054 4.393 4.340 -0.003 0.000 0.277 29 L C 0.893 177.823 176.870 0.100 0.000 1.219 29 L CA 0.399 55.262 54.840 0.039 0.000 0.915 29 L CB 0.080 42.083 42.059 -0.094 0.000 1.160 29 L HN 0.518 nan 8.230 nan 0.000 0.494 30 R N 4.455 125.042 120.500 0.145 0.000 2.582 30 R HA 0.120 4.458 4.340 -0.003 0.000 0.271 30 R C -1.359 175.058 176.300 0.194 0.000 1.078 30 R CA -1.545 54.652 56.100 0.162 0.000 1.127 30 R CB 0.414 30.809 30.300 0.158 0.000 1.038 30 R HN 0.365 nan 8.270 nan 0.000 0.500 31 P HA -0.225 nan 4.420 nan 0.000 0.216 31 P C 0.298 177.695 177.300 0.160 0.000 1.154 31 P CA 1.471 64.657 63.100 0.144 0.000 0.865 31 P CB 0.039 31.799 31.700 0.100 0.000 0.789 32 D N -1.937 118.554 120.400 0.152 0.000 2.358 32 D HA -0.164 4.474 4.640 -0.003 0.000 0.241 32 D C 1.614 178.026 176.300 0.186 0.000 1.094 32 D CA 0.103 54.182 54.000 0.132 0.000 0.907 32 D CB -1.083 39.775 40.800 0.096 0.000 0.893 32 D HN 0.434 nan 8.370 nan 0.000 0.528 33 W N 2.382 123.709 121.300 0.046 0.000 2.418 33 W HA -0.112 4.547 4.660 -0.003 0.000 0.292 33 W C 0.759 177.296 176.519 0.030 0.000 1.213 33 W CA 0.497 57.867 57.345 0.043 0.000 1.283 33 W CB -0.118 29.381 29.460 0.066 0.000 1.119 33 W HN -0.110 nan 8.180 nan 0.000 0.542 34 N N 1.241 119.923 118.700 -0.028 0.000 2.519 34 N HA -0.150 4.589 4.740 -0.003 0.000 0.186 34 N C 1.272 176.684 175.510 -0.164 0.000 1.062 34 N CA 1.275 54.233 53.050 -0.154 0.000 0.910 34 N CB -0.419 38.063 38.487 -0.009 0.000 0.958 34 N HN 0.386 nan 8.380 nan 0.000 0.445 35 K N 0.180 120.516 120.400 -0.107 0.000 2.348 35 K HA 0.167 4.485 4.320 -0.003 0.000 0.194 35 K C 0.074 176.612 176.600 -0.103 0.000 1.052 35 K CA -0.107 56.133 56.287 -0.080 0.000 1.004 35 K CB 0.813 33.300 32.500 -0.020 0.000 0.873 35 K HN -0.107 nan 8.250 nan 0.000 0.523 36 V N 4.252 124.083 119.914 -0.138 0.000 2.720 36 V HA -0.042 4.077 4.120 -0.003 0.000 0.307 36 V C -2.292 173.680 176.094 -0.203 0.000 1.071 36 V CA -0.875 61.334 62.300 -0.153 0.000 1.199 36 V CB 0.009 31.728 31.823 -0.173 0.000 0.900 36 V HN 0.128 nan 8.190 nan 0.000 0.494 37 P HA 0.045 nan 4.420 nan 0.000 0.264 37 P C -0.147 177.059 177.300 -0.156 0.000 1.229 37 P CA 0.022 63.047 63.100 -0.124 0.000 0.780 37 P CB 0.434 32.087 31.700 -0.079 0.000 0.808 38 V N 3.632 123.443 119.914 -0.173 0.000 2.596 38 V HA 0.119 4.237 4.120 -0.003 0.000 0.260 38 V C 1.020 177.047 176.094 -0.111 0.000 0.968 38 V CA 1.980 64.180 62.300 -0.167 0.000 1.172 38 V CB -1.532 30.204 31.823 -0.144 0.000 1.014 38 V HN 0.832 nan 8.190 nan 0.000 0.468 39 A N 4.019 126.776 122.820 -0.105 0.000 2.435 39 A HA 0.030 4.349 4.320 -0.003 0.000 0.212 39 A C 1.542 179.091 177.584 -0.058 0.000 2.733 39 A CA 0.458 52.455 52.037 -0.067 0.000 1.528 39 A CB -0.696 18.271 19.000 -0.055 0.000 0.652 39 A HN 0.687 nan 8.150 nan 0.000 0.495 40 E N 0.044 120.199 120.200 -0.076 0.000 2.372 40 E HA 0.169 4.518 4.350 -0.003 0.000 0.201 40 E C 1.854 178.420 176.600 -0.056 0.000 0.938 40 E CA 0.060 56.428 56.400 -0.052 0.000 0.944 40 E CB 0.175 29.846 29.700 -0.047 0.000 0.937 40 E HN 0.522 nan 8.360 nan 0.000 0.495 41 R N 0.588 120.989 120.500 -0.165 0.000 2.081 41 R HA -0.034 4.304 4.340 -0.003 0.000 0.235 41 R C 2.111 178.383 176.300 -0.047 0.000 1.131 41 R CA 1.166 57.115 56.100 -0.251 0.000 0.960 41 R CB 0.115 30.060 30.300 -0.591 0.000 0.856 41 R HN -0.063 nan 8.270 nan 0.000 0.436 42 K N -0.561 119.802 120.400 -0.062 0.000 2.211 42 K HA -0.016 4.302 4.320 -0.003 0.000 0.203 42 K C 1.799 178.402 176.600 0.005 0.000 1.050 42 K CA 1.228 57.503 56.287 -0.020 0.000 0.945 42 K CB -0.278 32.201 32.500 -0.035 0.000 0.732 42 K HN 0.287 nan 8.250 nan 0.000 0.451 43 G N 0.239 109.042 108.800 0.004 0.000 2.920 43 G HA2 0.026 3.984 3.960 -0.003 0.000 0.208 43 G HA3 0.026 3.984 3.960 -0.003 0.000 0.208 43 G C 1.432 176.353 174.900 0.035 0.000 1.159 43 G CA 0.629 45.737 45.100 0.013 0.000 0.784 43 G HN 0.291 nan 8.290 nan 0.000 0.535 44 A N 0.878 123.742 122.820 0.074 0.000 1.970 44 A HA 0.446 4.764 4.320 -0.003 0.000 0.216 44 A C 2.687 180.306 177.584 0.059 0.000 1.170 44 A CA 1.680 53.775 52.037 0.097 0.000 0.645 44 A CB -0.407 18.731 19.000 0.231 0.000 0.816 44 A HN 0.517 nan 8.150 nan 0.000 0.447 45 A N 0.031 122.878 122.820 0.046 0.000 1.898 45 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 45 A C 1.947 179.540 177.584 0.014 0.000 1.181 45 A CA 2.017 54.062 52.037 0.013 0.000 0.620 45 A CB -0.470 18.528 19.000 -0.004 0.000 0.819 45 A HN 0.497 nan 8.150 nan 0.000 0.442 46 E N 0.360 120.569 120.200 0.016 0.000 2.118 46 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 46 E C 1.879 178.495 176.600 0.025 0.000 0.992 46 E CA 1.833 58.242 56.400 0.016 0.000 0.804 46 E CB -0.298 29.409 29.700 0.011 0.000 0.741 46 E HN 0.700 nan 8.360 nan 0.000 0.458 47 E N -0.610 119.606 120.200 0.027 0.000 2.038 47 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 47 E C 2.060 178.688 176.600 0.046 0.000 1.000 47 E CA 1.641 58.056 56.400 0.026 0.000 0.803 47 E CB -0.022 29.685 29.700 0.012 0.000 0.750 47 E HN 0.201 nan 8.360 nan 0.000 0.448 48 V N 1.447 121.403 119.914 0.070 0.000 2.332 48 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 48 V C 2.470 178.637 176.094 0.121 0.000 1.055 48 V CA 1.947 64.327 62.300 0.134 0.000 1.038 48 V CB -0.485 31.435 31.823 0.161 0.000 0.651 48 V HN 0.266 nan 8.190 nan 0.000 0.450 49 K N -0.232 120.212 120.400 0.073 0.000 2.063 49 K HA -0.205 4.113 4.320 -0.003 0.000 0.208 49 K C 2.292 178.937 176.600 0.075 0.000 1.048 49 K CA 1.436 57.759 56.287 0.060 0.000 0.928 49 K CB -0.105 32.411 32.500 0.028 0.000 0.713 49 K HN 0.367 nan 8.250 nan 0.000 0.442 50 K N 0.396 120.838 120.400 0.069 0.000 2.155 50 K HA -0.112 4.206 4.320 -0.003 0.000 0.203 50 K C 2.068 178.733 176.600 0.109 0.000 1.052 50 K CA 0.509 56.839 56.287 0.072 0.000 0.948 50 K CB -0.054 32.476 32.500 0.050 0.000 0.728 50 K HN 0.061 nan 8.250 nan 0.000 0.448 51 L N 1.335 122.628 121.223 0.117 0.000 2.083 51 L HA -0.131 4.207 4.340 -0.003 0.000 0.209 51 L C 1.935 178.988 176.870 0.305 0.000 1.083 51 L CA 1.384 56.312 54.840 0.147 0.000 0.752 51 L CB -0.149 41.922 42.059 0.020 0.000 0.899 51 L HN 0.079 nan 8.230 nan 0.000 0.433 52 I N -1.030 119.711 120.570 0.284 0.000 2.286 52 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 52 I C 2.222 178.434 176.117 0.158 0.000 1.104 52 I CA 1.046 62.490 61.300 0.241 0.000 1.397 52 I CB -0.331 37.752 38.000 0.139 0.000 1.072 52 I HN 0.247 nan 8.210 nan 0.000 0.417 53 E N 0.798 121.072 120.200 0.123 0.000 2.153 53 E HA -0.250 4.099 4.350 -0.003 0.000 0.194 53 E C 2.091 178.758 176.600 0.112 0.000 0.988 53 E CA 0.836 57.290 56.400 0.090 0.000 0.811 53 E CB -0.082 29.654 29.700 0.062 0.000 0.746 53 E HN 0.348 nan 8.360 nan 0.000 0.466 54 K N 0.588 121.092 120.400 0.173 0.000 2.097 54 K HA -0.141 4.177 4.320 -0.003 0.000 0.206 54 K C 0.538 177.214 176.600 0.128 0.000 1.049 54 K CA 1.155 57.543 56.287 0.169 0.000 0.933 54 K CB 0.038 32.689 32.500 0.252 0.000 0.717 54 K HN 0.184 nan 8.250 nan 0.000 0.442 55 H N 0.328 119.467 119.070 0.116 0.000 2.591 55 H HA 0.200 4.755 4.556 -0.001 0.000 0.302 55 H C 0.675 176.015 175.328 0.020 0.000 1.163 55 H CA -0.210 55.896 56.048 0.097 0.000 1.049 55 H CB 0.626 30.515 29.762 0.211 0.000 1.543 55 H HN 0.122 nan 8.280 nan 0.000 0.523 56 K N 0.335 120.789 120.400 0.090 0.000 2.015 56 K HA -0.179 4.140 4.320 -0.003 0.000 0.220 56 K C 0.409 177.022 176.600 0.022 0.000 1.055 56 K CA 1.881 58.190 56.287 0.037 0.000 0.951 56 K CB 0.088 32.603 32.500 0.025 0.000 0.725 56 K HN 0.343 nan 8.250 nan 0.000 0.449 57 D N -0.428 119.985 120.400 0.022 0.000 2.358 57 D HA 0.054 4.692 4.640 -0.003 0.000 0.224 57 D C 0.692 177.016 176.300 0.039 0.000 1.123 57 D CA 0.195 54.212 54.000 0.028 0.000 0.833 57 D CB 0.257 41.070 40.800 0.021 0.000 0.946 57 D HN 0.171 nan 8.370 nan 0.000 0.505 58 N N -0.382 118.342 118.700 0.039 0.000 2.606 58 N HA 0.039 4.777 4.740 -0.003 0.000 0.208 58 N C 0.585 176.112 175.510 0.028 0.000 1.046 58 N CA 0.541 53.628 53.050 0.062 0.000 0.891 58 N CB 1.607 40.160 38.487 0.110 0.000 1.344 58 N HN 0.101 nan 8.380 nan 0.000 0.437 59 V N -1.353 118.542 119.914 -0.032 0.000 3.188 59 V HA 0.614 4.732 4.120 -0.003 0.000 0.305 59 V C -1.327 174.640 176.094 -0.212 0.000 1.232 59 V CA -1.203 61.006 62.300 -0.151 0.000 1.043 59 V CB 2.491 34.184 31.823 -0.217 0.000 1.068 59 V HN -0.063 nan 8.190 nan 0.000 0.439 60 L N 2.216 123.295 121.223 -0.241 0.000 2.287 60 L HA 0.813 5.151 4.340 -0.003 0.000 0.287 60 L C -0.597 176.106 176.870 -0.279 0.000 1.022 60 L CA -0.175 54.531 54.840 -0.223 0.000 0.814 60 L CB 1.524 43.477 42.059 -0.176 0.000 1.217 60 L HN 0.699 nan 8.230 nan 0.000 0.420 61 V N 4.271 124.015 119.914 -0.284 0.000 2.472 61 V HA 0.519 4.638 4.120 -0.003 0.000 0.290 61 V C -0.637 175.331 176.094 -0.209 0.000 1.037 61 V CA -0.592 61.536 62.300 -0.287 0.000 0.908 61 V CB 1.588 33.202 31.823 -0.349 0.000 0.985 61 V HN 0.692 nan 8.190 nan 0.000 0.454 62 D N 3.493 123.768 120.400 -0.209 0.000 2.649 62 D HA 0.564 5.202 4.640 -0.003 0.000 0.249 62 D C -1.279 174.632 176.300 -0.648 0.000 1.112 62 D CA -0.349 53.399 54.000 -0.420 0.000 0.850 62 D CB 2.813 43.398 40.800 -0.357 0.000 1.399 62 D HN 0.247 nan 8.370 nan 0.000 0.503 63 L N 3.005 123.665 121.223 -0.938 0.000 2.385 63 L HA 0.476 4.814 4.340 -0.003 0.000 0.273 63 L C -1.766 174.494 176.870 -1.016 0.000 0.990 63 L CA -0.637 53.598 54.840 -1.008 0.000 0.821 63 L CB 1.211 42.758 42.059 -0.854 0.000 1.279 63 L HN 0.281 nan 8.230 nan 0.000 0.412 64 Y N 4.170 124.130 120.300 -0.567 0.000 2.512 64 Y HA 0.619 5.167 4.550 -0.003 0.000 0.348 64 Y C -0.678 175.118 175.900 -0.174 0.000 0.990 64 Y CA -1.039 56.810 58.100 -0.418 0.000 1.033 64 Y CB 1.952 39.983 38.460 -0.714 0.000 1.259 64 Y HN 0.466 nan 8.280 nan 0.000 0.461 65 L N 2.557 123.890 121.223 0.184 0.000 2.265 65 L HA 0.485 4.823 4.340 -0.003 0.000 0.289 65 L C 0.660 177.669 176.870 0.232 0.000 1.033 65 L CA 0.270 55.232 54.840 0.204 0.000 0.814 65 L CB 0.885 43.055 42.059 0.184 0.000 1.203 65 L HN 0.898 nan 8.230 nan 0.000 0.423 66 T N 0.628 115.328 114.554 0.244 0.000 2.975 66 T HA 0.188 4.536 4.350 -0.003 0.000 0.257 66 T C 0.957 175.738 174.700 0.135 0.000 1.003 66 T CA -0.328 61.895 62.100 0.205 0.000 0.932 66 T CB -0.180 68.830 68.868 0.237 0.000 1.087 66 T HN 0.509 nan 8.240 nan 0.000 0.512 67 R N 1.296 121.878 120.500 0.136 0.000 2.494 67 R HA 0.318 4.656 4.340 -0.003 0.000 0.291 67 R C 1.548 177.898 176.300 0.083 0.000 0.953 67 R CA 1.745 57.904 56.100 0.098 0.000 1.098 67 R CB -0.603 29.764 30.300 0.112 0.000 0.911 67 R HN 0.552 nan 8.270 nan 0.000 0.407 68 G N 3.104 111.940 108.800 0.059 0.000 2.258 68 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.233 68 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.233 68 G C 0.468 175.396 174.900 0.047 0.000 1.006 68 G CA 0.258 45.389 45.100 0.053 0.000 0.620 68 G HN 0.553 nan 8.290 nan 0.000 0.511 69 L N -0.155 121.101 121.223 0.054 0.000 2.858 69 L HA 0.456 4.795 4.340 -0.003 0.000 0.251 69 L C 0.037 176.918 176.870 0.019 0.000 1.149 69 L CA 0.148 55.013 54.840 0.041 0.000 0.955 69 L CB 0.591 42.690 42.059 0.066 0.000 1.289 69 L HN 0.043 nan 8.230 nan 0.000 0.542 70 E N -0.712 119.496 120.200 0.013 0.000 2.291 70 E HA 0.226 4.574 4.350 -0.003 0.000 0.276 70 E C 0.166 176.741 176.600 -0.043 0.000 0.896 70 E CA -0.094 56.298 56.400 -0.014 0.000 0.774 70 E CB 2.062 31.760 29.700 -0.003 0.000 1.227 70 E HN -0.161 nan 8.360 nan 0.000 0.413 71 T N 1.186 115.704 114.554 -0.058 0.000 2.788 71 T HA -0.110 4.239 4.350 -0.003 0.000 0.268 71 T C 0.997 175.594 174.700 -0.171 0.000 1.044 71 T CA 1.378 63.427 62.100 -0.086 0.000 1.139 71 T CB 0.013 68.841 68.868 -0.067 0.000 0.867 71 T HN 0.364 nan 8.240 nan 0.000 0.454 72 N N 0.758 119.350 118.700 -0.180 0.000 2.204 72 N HA 0.177 4.916 4.740 -0.003 0.000 0.219 72 N C -0.593 174.729 175.510 -0.314 0.000 1.151 72 N CA -0.321 52.528 53.050 -0.334 0.000 0.867 72 N CB 0.647 39.026 38.487 -0.179 0.000 1.043 72 N HN 0.298 nan 8.380 nan 0.000 0.516 73 S N -1.679 113.913 115.700 -0.181 0.000 2.579 73 S HA 0.365 4.833 4.470 -0.003 0.000 0.272 73 S C -0.497 174.070 174.600 -0.055 0.000 1.141 73 S CA -0.836 57.290 58.200 -0.123 0.000 0.843 73 S CB 2.201 65.389 63.200 -0.020 0.000 1.122 73 S HN -0.146 nan 8.310 nan 0.000 0.468 74 D N -0.068 120.300 120.400 -0.054 0.000 2.388 74 D HA 0.316 4.954 4.640 -0.003 0.000 0.208 74 D C 0.068 176.529 176.300 0.269 0.000 1.035 74 D CA 0.968 55.033 54.000 0.108 0.000 0.875 74 D CB 0.333 41.235 40.800 0.170 0.000 0.984 74 D HN 0.609 nan 8.370 nan 0.000 0.508 75 F N -0.101 119.935 119.950 0.143 0.000 2.741 75 F HA 0.566 5.091 4.527 -0.003 0.000 0.311 75 F C -1.714 174.263 175.800 0.295 0.000 1.149 75 F CA -1.833 56.240 58.000 0.122 0.000 0.930 75 F CB 0.807 39.769 39.000 -0.062 0.000 1.312 75 F HN -0.212 nan 8.300 nan 0.000 0.450 76 F N -0.059 120.046 119.950 0.258 0.000 2.645 76 F HA 0.855 5.381 4.527 -0.003 0.000 0.310 76 F C -2.385 173.560 175.800 0.242 0.000 1.102 76 F CA -1.916 56.251 58.000 0.278 0.000 0.952 76 F CB 1.573 40.729 39.000 0.261 0.000 1.326 76 F HN 0.477 nan 8.300 nan 0.000 0.456 77 F N 1.970 122.166 119.950 0.410 0.000 2.480 77 F HA 0.619 5.144 4.527 -0.002 0.000 0.329 77 F C 0.043 175.936 175.800 0.154 0.000 1.091 77 F CA -0.667 57.412 58.000 0.132 0.000 0.972 77 F CB 1.976 41.031 39.000 0.091 0.000 1.150 77 F HN 0.623 nan 8.300 nan 0.000 0.467 78 R N 4.602 125.180 120.500 0.130 0.000 2.310 78 R HA 0.544 4.882 4.340 -0.003 0.000 0.324 78 R C -1.629 174.514 176.300 -0.261 0.000 0.955 78 R CA -0.523 55.383 56.100 -0.322 0.000 0.830 78 R CB 0.614 30.666 30.300 -0.414 0.000 1.154 78 R HN 0.508 nan 8.270 nan 0.000 0.458 79 I N 3.668 124.056 120.570 -0.303 0.000 2.354 79 I HA 0.314 4.483 4.170 -0.003 0.000 0.292 79 I C -0.529 175.447 176.117 -0.235 0.000 0.989 79 I CA -0.910 60.239 61.300 -0.253 0.000 1.188 79 I CB 1.545 39.433 38.000 -0.187 0.000 1.342 79 I HN 0.664 nan 8.210 nan 0.000 0.457 80 N N 4.041 122.619 118.700 -0.205 0.000 2.342 80 N HA 0.788 5.526 4.740 -0.003 0.000 0.293 80 N C -0.928 174.486 175.510 -0.160 0.000 1.026 80 N CA -0.385 52.584 53.050 -0.135 0.000 0.857 80 N CB 2.467 40.880 38.487 -0.125 0.000 1.256 80 N HN 0.796 nan 8.380 nan 0.000 0.484 81 A N 1.197 123.963 122.820 -0.090 0.000 2.547 81 A HA 0.332 4.650 4.320 -0.003 0.000 0.297 81 A C -0.989 176.601 177.584 0.009 0.000 1.056 81 A CA -0.581 51.398 52.037 -0.098 0.000 0.688 81 A CB 0.419 19.425 19.000 0.010 0.000 1.282 81 A HN 0.729 nan 8.150 nan 0.000 0.400 82 Y N 0.285 120.678 120.300 0.156 0.000 2.616 82 Y HA 0.135 4.686 4.550 0.001 0.000 0.296 82 Y C 0.597 176.663 175.900 0.276 0.000 1.154 82 Y CA 1.142 59.352 58.100 0.184 0.000 1.325 82 Y CB 0.286 38.806 38.460 0.101 0.000 1.007 82 Y HN 0.645 nan 8.280 nan 0.000 0.542 83 D N -1.282 119.314 120.400 0.327 0.000 2.855 83 D HA 0.158 4.797 4.640 -0.003 0.000 0.241 83 D C 0.302 176.569 176.300 -0.054 0.000 1.277 83 D CA -0.418 53.669 54.000 0.145 0.000 0.918 83 D CB 1.360 42.223 40.800 0.105 0.000 1.462 83 D HN -0.059 nan 8.370 nan 0.000 0.559 84 L N 4.190 125.132 121.223 -0.468 0.000 2.083 84 L HA 0.088 4.426 4.340 -0.003 0.000 0.209 84 L C 2.049 178.791 176.870 -0.213 0.000 1.083 84 L CA 2.338 56.864 54.840 -0.522 0.000 0.752 84 L CB -0.510 41.020 42.059 -0.882 0.000 0.899 84 L HN 0.580 nan 8.230 nan 0.000 0.433 85 A N -0.496 122.229 122.820 -0.158 0.000 1.917 85 A HA -0.289 4.029 4.320 -0.003 0.000 0.219 85 A C 2.349 179.928 177.584 -0.009 0.000 1.182 85 A CA 2.237 54.234 52.037 -0.066 0.000 0.633 85 A CB -0.553 18.422 19.000 -0.042 0.000 0.819 85 A HN 0.518 nan 8.150 nan 0.000 0.448 86 K N -0.652 119.757 120.400 0.015 0.000 2.148 86 K HA 0.023 4.341 4.320 -0.003 0.000 0.204 86 K C 2.287 178.944 176.600 0.094 0.000 1.050 86 K CA 0.891 57.223 56.287 0.075 0.000 0.942 86 K CB -0.272 32.278 32.500 0.084 0.000 0.724 86 K HN 0.465 nan 8.250 nan 0.000 0.446 87 A N 1.541 124.385 122.820 0.041 0.000 1.898 87 A HA -0.238 4.081 4.320 -0.003 0.000 0.216 87 A C 2.153 179.777 177.584 0.066 0.000 1.181 87 A CA 1.426 53.487 52.037 0.041 0.000 0.620 87 A CB -0.459 18.546 19.000 0.008 0.000 0.819 87 A HN 0.357 nan 8.150 nan 0.000 0.442 88 Q N -0.698 119.120 119.800 0.030 0.000 2.016 88 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 88 Q C 2.059 178.085 176.000 0.042 0.000 0.978 88 Q CA 2.155 57.974 55.803 0.026 0.000 0.833 88 Q CB -0.406 28.330 28.738 -0.004 0.000 0.895 88 Q HN 0.556 nan 8.270 nan 0.000 0.427 89 T N 1.047 115.637 114.554 0.060 0.000 2.597 89 T HA -0.239 4.109 4.350 -0.003 0.000 0.267 89 T C 1.323 176.049 174.700 0.043 0.000 1.053 89 T CA 1.754 63.900 62.100 0.076 0.000 1.165 89 T CB -0.695 68.250 68.868 0.129 0.000 0.863 89 T HN 0.429 nan 8.240 nan 0.000 0.427 90 F N 1.400 121.301 119.950 -0.081 0.000 2.091 90 F HA -0.201 4.324 4.527 -0.003 0.000 0.299 90 F C 2.220 177.897 175.800 -0.206 0.000 1.103 90 F CA 1.479 59.307 58.000 -0.288 0.000 1.228 90 F CB -0.311 38.515 39.000 -0.291 0.000 0.984 90 F HN 0.028 nan 8.300 nan 0.000 0.477 91 M N -0.108 119.463 119.600 -0.048 0.000 2.132 91 M HA -0.158 4.321 4.480 -0.003 0.000 0.263 91 M C 2.373 178.646 176.300 -0.044 0.000 1.065 91 M CA 1.542 56.812 55.300 -0.050 0.000 1.122 91 M CB -1.386 31.262 32.600 0.080 0.000 1.365 91 M HN 0.163 nan 8.290 nan 0.000 0.411 92 R N 0.368 120.845 120.500 -0.039 0.000 2.091 92 R HA -0.163 4.175 4.340 -0.003 0.000 0.238 92 R C 2.015 178.257 176.300 -0.097 0.000 1.136 92 R CA 1.666 57.745 56.100 -0.035 0.000 0.959 92 R CB -0.013 30.275 30.300 -0.020 0.000 0.856 92 R HN 0.461 nan 8.270 nan 0.000 0.437 93 E N -0.888 119.204 120.200 -0.179 0.000 2.152 93 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 93 E C 1.601 178.017 176.600 -0.307 0.000 0.983 93 E CA 0.870 57.135 56.400 -0.226 0.000 0.818 93 E CB -0.114 29.439 29.700 -0.245 0.000 0.758 93 E HN 0.304 nan 8.360 nan 0.000 0.467 94 F N 1.969 121.581 119.950 -0.563 0.000 2.216 94 F HA -0.132 4.393 4.527 -0.003 0.000 0.300 94 F C 1.915 177.555 175.800 -0.267 0.000 1.085 94 F CA 1.318 59.005 58.000 -0.521 0.000 1.326 94 F CB 0.129 38.696 39.000 -0.723 0.000 1.027 94 F HN -0.192 nan 8.300 nan 0.000 0.497 95 R N -0.782 119.541 120.500 -0.294 0.000 2.193 95 R HA 0.003 4.341 4.340 -0.003 0.000 0.213 95 R C 2.015 178.156 176.300 -0.265 0.000 1.055 95 R CA 1.002 56.952 56.100 -0.250 0.000 0.995 95 R CB -0.447 29.882 30.300 0.047 0.000 0.893 95 R HN 0.156 nan 8.270 nan 0.000 0.459 96 S N 0.219 115.778 115.700 -0.236 0.000 2.603 96 S HA -0.003 4.465 4.470 -0.003 0.000 0.220 96 S C 0.725 175.199 174.600 -0.211 0.000 0.967 96 S CA 0.305 58.401 58.200 -0.174 0.000 0.920 96 S CB 0.160 63.288 63.200 -0.120 0.000 0.773 96 S HN 0.229 nan 8.310 nan 0.000 0.529 97 T N 0.951 115.291 114.554 -0.357 0.000 2.788 97 T HA 0.124 4.473 4.350 -0.003 0.000 0.280 97 T C 1.587 176.143 174.700 -0.240 0.000 0.984 97 T CA -0.070 61.840 62.100 -0.317 0.000 0.972 97 T CB 0.828 69.418 68.868 -0.464 0.000 1.039 97 T HN 0.175 nan 8.240 nan 0.000 0.530 98 T N 1.692 116.172 114.554 -0.122 0.000 2.746 98 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 98 T C 2.081 176.786 174.700 0.009 0.000 1.039 98 T CA 1.669 63.764 62.100 -0.008 0.000 1.142 98 T CB -0.374 68.543 68.868 0.081 0.000 0.866 98 T HN 0.526 nan 8.240 nan 0.000 0.444 99 V N 1.563 121.407 119.914 -0.118 0.000 2.358 99 V HA -0.018 4.100 4.120 -0.003 0.000 0.246 99 V C 2.924 178.834 176.094 -0.308 0.000 1.047 99 V CA 1.761 63.886 62.300 -0.292 0.000 1.035 99 V CB -1.652 29.960 31.823 -0.350 0.000 0.658 99 V HN 0.550 nan 8.190 nan 0.000 0.452 100 G N -0.252 108.194 108.800 -0.589 0.000 2.448 100 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.219 100 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.219 100 G C 1.630 176.421 174.900 -0.182 0.000 1.127 100 G CA 0.608 45.352 45.100 -0.593 0.000 0.766 100 G HN 0.502 nan 8.290 nan 0.000 0.552 101 K N -0.100 120.215 120.400 -0.142 0.000 2.365 101 K HA 0.001 4.320 4.320 -0.003 0.000 0.199 101 K C 0.803 177.433 176.600 0.051 0.000 1.045 101 K CA 0.800 57.072 56.287 -0.027 0.000 0.962 101 K CB 0.047 32.538 32.500 -0.015 0.000 0.759 101 K HN 0.286 nan 8.250 nan 0.000 0.469 102 N N -0.345 118.395 118.700 0.066 0.000 2.282 102 N HA 0.142 4.880 4.740 -0.003 0.000 0.240 102 N C -1.151 174.423 175.510 0.107 0.000 1.182 102 N CA -0.248 52.884 53.050 0.136 0.000 0.874 102 N CB 1.657 40.325 38.487 0.302 0.000 1.126 102 N HN 0.016 nan 8.380 nan 0.000 0.516 103 A N -0.039 122.865 122.820 0.140 0.000 2.401 103 A HA 0.595 4.913 4.320 -0.003 0.000 0.310 103 A C -1.279 176.496 177.584 0.317 0.000 1.075 103 A CA -0.705 51.485 52.037 0.255 0.000 0.746 103 A CB 1.370 20.610 19.000 0.399 0.000 1.277 103 A HN -0.020 nan 8.150 nan 0.000 0.425 104 D N 0.787 121.365 120.400 0.297 0.000 2.181 104 D HA 0.458 5.096 4.640 -0.003 0.000 0.248 104 D C -0.319 176.086 176.300 0.175 0.000 1.020 104 D CA -0.080 54.056 54.000 0.228 0.000 0.891 104 D CB 1.996 42.954 40.800 0.264 0.000 1.187 104 D HN 0.190 nan 8.370 nan 0.000 0.443 105 V N 2.392 122.260 119.914 -0.076 0.000 2.546 105 V HA 0.132 4.250 4.120 -0.003 0.000 0.284 105 V C 0.443 176.417 176.094 -0.200 0.000 1.050 105 V CA 0.016 62.117 62.300 -0.332 0.000 0.981 105 V CB 0.911 32.471 31.823 -0.437 0.000 0.990 105 V HN 0.526 nan 8.190 nan 0.000 0.474 106 F N 1.076 120.881 119.950 -0.242 0.000 2.746 106 F HA 0.418 4.943 4.527 -0.003 0.000 0.313 106 F C 0.943 176.670 175.800 -0.122 0.000 1.095 106 F CA 0.108 58.024 58.000 -0.140 0.000 1.224 106 F CB 0.885 39.823 39.000 -0.103 0.000 1.060 106 F HN 0.394 nan 8.300 nan 0.000 0.584 107 E N -0.121 120.070 120.200 -0.014 0.000 2.388 107 E HA 0.320 4.669 4.350 -0.003 0.000 0.289 107 E C -1.311 175.264 176.600 -0.042 0.000 0.944 107 E CA -0.116 56.268 56.400 -0.027 0.000 0.792 107 E CB 2.281 31.974 29.700 -0.012 0.000 1.239 107 E HN -0.178 nan 8.360 nan 0.000 0.412 108 T N 2.866 117.404 114.554 -0.028 0.000 2.881 108 T HA 0.597 4.946 4.350 -0.003 0.000 0.290 108 T C -0.270 174.450 174.700 0.034 0.000 1.000 108 T CA -0.547 61.560 62.100 0.011 0.000 0.978 108 T CB 0.900 69.760 68.868 -0.014 0.000 0.997 108 T HN 0.206 nan 8.240 nan 0.000 0.443 109 L N 2.914 124.192 121.223 0.092 0.000 2.376 109 L HA 0.663 5.002 4.340 -0.003 0.000 0.275 109 L C -0.676 176.279 176.870 0.142 0.000 0.987 109 L CA -1.100 53.789 54.840 0.082 0.000 0.828 109 L CB 1.884 43.947 42.059 0.007 0.000 1.249 109 L HN 0.361 nan 8.230 nan 0.000 0.409 110 V N 2.153 122.131 119.914 0.107 0.000 2.483 110 V HA 0.902 5.020 4.120 -0.003 0.000 0.295 110 V C 0.434 176.630 176.094 0.169 0.000 1.035 110 V CA -0.250 62.133 62.300 0.139 0.000 0.896 110 V CB 1.585 33.475 31.823 0.111 0.000 0.986 110 V HN 0.908 nan 8.190 nan 0.000 0.447 111 G N 2.412 111.351 108.800 0.233 0.000 2.660 111 G HA2 0.636 4.594 3.960 -0.003 0.000 0.290 111 G HA3 0.636 4.594 3.960 -0.003 0.000 0.290 111 G C -2.085 173.014 174.900 0.333 0.000 1.432 111 G CA -0.523 44.740 45.100 0.272 0.000 0.807 111 G HN 0.645 nan 8.290 nan 0.000 0.485 112 V N -0.449 119.632 119.914 0.280 0.000 2.841 112 V HA 0.708 4.826 4.120 -0.003 0.000 0.310 112 V C 0.067 176.254 176.094 0.155 0.000 1.090 112 V CA -0.465 61.863 62.300 0.047 0.000 0.930 112 V CB 2.306 33.950 31.823 -0.298 0.000 1.014 112 V HN 0.911 nan 8.190 nan 0.000 0.425 113 T N 6.174 120.748 114.554 0.034 0.000 2.901 113 T HA 0.416 4.765 4.350 -0.003 0.000 0.301 113 T C -0.389 174.302 174.700 -0.016 0.000 1.012 113 T CA 0.085 62.175 62.100 -0.015 0.000 1.135 113 T CB 0.362 69.155 68.868 -0.124 0.000 0.936 113 T HN 0.659 nan 8.240 nan 0.000 0.539 114 K N 2.771 123.191 120.400 0.033 0.000 2.444 114 K HA 0.556 4.875 4.320 -0.003 0.000 0.252 114 K C -2.465 174.114 176.600 -0.034 0.000 0.993 114 K CA -1.899 54.335 56.287 -0.089 0.000 0.847 114 K CB 1.280 33.573 32.500 -0.345 0.000 1.340 114 K HN 0.309 nan 8.250 nan 0.000 0.446 115 P HA 0.116 nan 4.420 nan 0.000 0.274 115 P C -0.650 176.643 177.300 -0.013 0.000 1.260 115 P CA -0.483 62.603 63.100 -0.024 0.000 0.793 115 P CB 0.374 32.054 31.700 -0.034 0.000 1.048 116 L N 1.779 123.005 121.223 0.005 0.000 2.499 116 L HA 0.008 4.346 4.340 -0.003 0.000 0.273 116 L C 1.513 178.350 176.870 -0.054 0.000 1.195 116 L CA 0.173 55.021 54.840 0.014 0.000 0.882 116 L CB -0.159 41.922 42.059 0.036 0.000 1.133 116 L HN 0.345 nan 8.230 nan 0.000 0.483 117 N N 1.619 120.246 118.700 -0.122 0.000 2.387 117 N HA -0.045 4.693 4.740 -0.003 0.000 0.176 117 N C 1.033 176.220 175.510 -0.539 0.000 1.022 117 N CA 1.190 54.009 53.050 -0.385 0.000 0.883 117 N CB 0.188 38.329 38.487 -0.577 0.000 1.019 117 N HN 0.542 nan 8.380 nan 0.000 0.435 118 Y N 0.443 120.789 120.300 0.076 0.000 2.583 118 Y HA 0.347 4.896 4.550 -0.002 0.000 0.270 118 Y C 0.947 176.876 175.900 0.049 0.000 1.113 118 Y CA -0.281 57.852 58.100 0.056 0.000 1.307 118 Y CB -0.021 38.474 38.460 0.058 0.000 1.369 118 Y HN -0.179 nan 8.280 nan 0.000 0.506 119 I N 2.747 123.450 120.570 0.221 0.000 2.280 119 I HA 0.116 4.285 4.170 -0.003 0.000 0.287 119 I C 0.417 176.591 176.117 0.096 0.000 1.121 119 I CA -0.103 61.284 61.300 0.144 0.000 1.798 119 I CB -2.109 35.977 38.000 0.143 0.000 1.489 119 I HN 0.134 nan 8.210 nan 0.000 0.805 120 S N 1.995 117.740 115.700 0.074 0.000 2.718 120 S HA 0.407 4.876 4.470 -0.003 0.000 0.300 120 S C 1.068 175.693 174.600 0.042 0.000 1.117 120 S CA -0.754 57.475 58.200 0.047 0.000 1.002 120 S CB 2.497 65.713 63.200 0.027 0.000 1.092 120 S HN 0.403 nan 8.310 nan 0.000 0.542 121 K N 0.179 120.598 120.400 0.032 0.000 2.103 121 K HA -0.165 4.154 4.320 -0.003 0.000 0.207 121 K C 1.135 177.750 176.600 0.025 0.000 1.048 121 K CA 1.890 58.194 56.287 0.028 0.000 0.930 121 K CB -0.289 32.224 32.500 0.022 0.000 0.716 121 K HN 0.637 nan 8.250 nan 0.000 0.444 122 D N 0.286 120.700 120.400 0.022 0.000 2.075 122 D HA -0.089 4.549 4.640 -0.003 0.000 0.196 122 D C 1.704 178.020 176.300 0.026 0.000 0.985 122 D CA 1.384 55.396 54.000 0.020 0.000 0.834 122 D CB 0.102 40.910 40.800 0.013 0.000 0.987 122 D HN 0.138 nan 8.370 nan 0.000 0.452 123 K N -0.471 119.949 120.400 0.034 0.000 2.155 123 K HA 0.052 4.371 4.320 -0.003 0.000 0.203 123 K C 0.645 177.276 176.600 0.052 0.000 1.052 123 K CA 0.533 56.847 56.287 0.045 0.000 0.948 123 K CB 0.245 32.781 32.500 0.061 0.000 0.728 123 K HN -0.123 nan 8.250 nan 0.000 0.448 124 S N 0.502 116.236 115.700 0.056 0.000 2.312 124 S HA 0.228 4.696 4.470 -0.003 0.000 0.173 124 S C -2.325 172.304 174.600 0.047 0.000 1.488 124 S CA -1.489 56.743 58.200 0.054 0.000 1.239 124 S CB 0.743 63.984 63.200 0.069 0.000 1.215 124 S HN -0.092 nan 8.310 nan 0.000 0.438 125 P HA 0.032 nan 4.420 nan 0.000 0.218 125 P C 1.597 178.917 177.300 0.034 0.000 1.149 125 P CA 1.044 64.164 63.100 0.033 0.000 0.817 125 P CB -0.143 31.572 31.700 0.026 0.000 0.785 126 G N 0.229 109.048 108.800 0.032 0.000 2.408 126 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.217 126 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.217 126 G C 1.601 176.523 174.900 0.035 0.000 1.150 126 G CA 0.403 45.521 45.100 0.030 0.000 0.776 126 G HN 0.231 nan 8.290 nan 0.000 0.542 127 L N 0.249 121.498 121.223 0.044 0.000 2.209 127 L HA 0.054 4.392 4.340 -0.003 0.000 0.207 127 L C 2.619 179.524 176.870 0.059 0.000 1.094 127 L CA 0.406 55.278 54.840 0.053 0.000 0.790 127 L CB -0.335 41.762 42.059 0.064 0.000 0.932 127 L HN 0.221 nan 8.230 nan 0.000 0.447 128 N N 0.888 119.623 118.700 0.058 0.000 2.061 128 N HA -0.247 4.491 4.740 -0.003 0.000 0.193 128 N C 1.860 177.399 175.510 0.049 0.000 1.030 128 N CA 1.727 54.811 53.050 0.057 0.000 0.856 128 N CB 0.140 38.657 38.487 0.050 0.000 1.023 128 N HN 0.330 nan 8.380 nan 0.000 0.424 129 A N 0.592 123.437 122.820 0.041 0.000 1.883 129 A HA -0.074 4.244 4.320 -0.003 0.000 0.217 129 A C 2.402 180.010 177.584 0.039 0.000 1.186 129 A CA 2.139 54.197 52.037 0.036 0.000 0.624 129 A CB -1.518 17.500 19.000 0.029 0.000 0.822 129 A HN 0.498 nan 8.150 nan 0.000 0.444 130 G N -0.324 108.500 108.800 0.040 0.000 2.469 130 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.219 130 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.219 130 G C 1.539 176.471 174.900 0.053 0.000 1.150 130 G CA 1.367 46.492 45.100 0.042 0.000 0.763 130 G HN 0.556 nan 8.290 nan 0.000 0.561 131 L N 1.473 122.734 121.223 0.063 0.000 2.044 131 L HA -0.008 4.330 4.340 -0.003 0.000 0.205 131 L C 3.131 180.044 176.870 0.072 0.000 1.075 131 L CA 2.591 57.477 54.840 0.076 0.000 0.747 131 L CB -0.446 41.665 42.059 0.086 0.000 0.903 131 L HN 0.314 nan 8.230 nan 0.000 0.435 132 S N -1.468 114.268 115.700 0.060 0.000 2.387 132 S HA -0.092 4.376 4.470 -0.003 0.000 0.226 132 S C 1.646 176.277 174.600 0.052 0.000 1.026 132 S CA 0.689 58.922 58.200 0.055 0.000 0.972 132 S CB -1.031 62.196 63.200 0.046 0.000 0.814 132 S HN 0.592 nan 8.310 nan 0.000 0.477 133 S N 1.290 117.018 115.700 0.047 0.000 2.767 133 S HA 0.691 5.160 4.470 -0.003 0.000 0.253 133 S C 0.092 174.718 174.600 0.044 0.000 1.082 133 S CA -0.348 57.876 58.200 0.041 0.000 1.148 133 S CB -0.477 62.742 63.200 0.032 0.000 0.808 133 S HN 0.719 nan 8.310 nan 0.000 0.466 134 A N 0.920 123.773 122.820 0.056 0.000 2.371 134 A HA 0.809 5.128 4.320 -0.003 0.000 0.311 134 A C -0.220 177.413 177.584 0.083 0.000 1.068 134 A CA -0.632 51.442 52.037 0.061 0.000 0.744 134 A CB 1.891 20.930 19.000 0.066 0.000 1.239 134 A HN 0.450 nan 8.150 nan 0.000 0.435 135 T N 0.502 115.106 114.554 0.083 0.000 2.933 135 T HA 0.516 4.865 4.350 -0.003 0.000 0.305 135 T C -1.232 173.549 174.700 0.134 0.000 1.092 135 T CA -0.334 61.833 62.100 0.111 0.000 1.008 135 T CB 0.813 69.731 68.868 0.083 0.000 1.102 135 T HN 0.775 nan 8.240 nan 0.000 0.469 136 Y N 3.232 123.565 120.300 0.055 0.000 2.425 136 Y HA 0.544 5.092 4.550 -0.002 0.000 0.331 136 Y C 0.131 176.059 175.900 0.046 0.000 1.157 136 Y CA 0.480 58.616 58.100 0.060 0.000 1.372 136 Y CB 0.734 39.237 38.460 0.071 0.000 1.253 136 Y HN 0.650 nan 8.280 nan 0.000 0.536 137 S N 4.078 119.408 115.700 -0.618 0.000 2.500 137 S HA 0.706 5.174 4.470 -0.003 0.000 0.301 137 S C -0.069 174.238 174.600 -0.488 0.000 1.092 137 S CA -0.064 57.901 58.200 -0.392 0.000 1.030 137 S CB 1.149 64.217 63.200 -0.220 0.000 1.031 137 S HN 1.389 nan 8.310 nan 0.000 0.483 138 G N 4.338 113.035 108.800 -0.171 0.000 2.593 138 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.237 138 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.237 138 G C -2.849 172.083 174.900 0.052 0.000 1.312 138 G CA -0.793 44.267 45.100 -0.068 0.000 0.896 138 G HN 0.605 nan 8.290 nan 0.000 0.574 139 P HA 0.431 nan 4.420 nan 0.000 0.265 139 P C 0.456 177.880 177.300 0.206 0.000 1.187 139 P CA 0.836 64.000 63.100 0.107 0.000 0.766 139 P CB 0.116 31.859 31.700 0.071 0.000 0.820 140 A N 5.667 128.572 122.820 0.141 0.000 2.587 140 A HA 0.176 4.495 4.320 -0.003 0.000 0.235 140 A C -1.679 175.945 177.584 0.066 0.000 1.044 140 A CA -0.640 51.454 52.037 0.095 0.000 0.754 140 A CB -1.365 17.651 19.000 0.025 0.000 0.968 140 A HN 0.470 nan 8.150 nan 0.000 0.509 141 P HA 0.207 nan 4.420 nan 0.000 0.271 141 P C -0.010 177.228 177.300 -0.103 0.000 1.216 141 P CA -0.121 62.989 63.100 0.017 0.000 0.776 141 P CB 0.874 32.561 31.700 -0.023 0.000 0.881 142 R N 1.160 121.529 120.500 -0.217 0.000 2.237 142 R HA 0.133 4.471 4.340 -0.003 0.000 0.195 142 R C 0.141 176.124 176.300 -0.529 0.000 0.956 142 R CA 0.584 56.397 56.100 -0.479 0.000 1.029 142 R CB 0.021 29.864 30.300 -0.762 0.000 0.972 142 R HN 0.523 nan 8.270 nan 0.000 0.493 143 Y N -0.719 119.525 120.300 -0.094 0.000 2.446 143 Y HA 0.473 5.022 4.550 -0.003 0.000 0.338 143 Y C -0.171 175.613 175.900 -0.193 0.000 1.055 143 Y CA -1.202 56.821 58.100 -0.129 0.000 1.101 143 Y CB 1.745 40.123 38.460 -0.138 0.000 1.221 143 Y HN -0.352 nan 8.280 nan 0.000 0.460 144 V N 5.055 124.930 119.914 -0.064 0.000 2.604 144 V HA 0.677 4.795 4.120 -0.003 0.000 0.305 144 V C -1.338 174.604 176.094 -0.254 0.000 1.043 144 V CA -0.747 61.392 62.300 -0.267 0.000 0.888 144 V CB 1.316 32.873 31.823 -0.443 0.000 0.995 144 V HN 0.612 nan 8.190 nan 0.000 0.429 145 I N 6.595 126.953 120.570 -0.354 0.000 2.533 145 I HA 0.555 4.723 4.170 -0.003 0.000 0.290 145 I C -0.694 175.310 176.117 -0.189 0.000 1.056 145 I CA -0.735 60.403 61.300 -0.270 0.000 1.057 145 I CB 1.661 39.411 38.000 -0.417 0.000 1.240 145 I HN 0.296 nan 8.210 nan 0.000 0.423 146 V N 6.789 126.586 119.914 -0.195 0.000 2.531 146 V HA 0.543 4.662 4.120 -0.003 0.000 0.301 146 V C -0.239 175.729 176.094 -0.210 0.000 1.034 146 V CA -0.384 61.773 62.300 -0.239 0.000 0.865 146 V CB 2.697 34.301 31.823 -0.366 0.000 0.995 146 V HN 0.521 nan 8.190 nan 0.000 0.424 147 I N 7.322 127.801 120.570 -0.151 0.000 2.476 147 I HA 0.379 4.548 4.170 -0.003 0.000 0.281 147 I C -2.561 173.492 176.117 -0.107 0.000 1.040 147 I CA -1.839 59.390 61.300 -0.118 0.000 1.094 147 I CB 2.855 40.818 38.000 -0.061 0.000 1.219 147 I HN 0.420 nan 8.210 nan 0.000 0.450 148 P HA 0.241 nan 4.420 nan 0.000 0.280 148 P C -0.813 176.521 177.300 0.057 0.000 1.244 148 P CA -0.211 62.867 63.100 -0.037 0.000 0.784 148 P CB 1.697 33.365 31.700 -0.052 0.000 0.913 149 V N 3.650 123.661 119.914 0.162 0.000 2.709 149 V HA 0.511 4.629 4.120 -0.003 0.000 0.308 149 V C 0.031 176.320 176.094 0.325 0.000 1.062 149 V CA -0.557 61.907 62.300 0.274 0.000 0.901 149 V CB 2.015 34.045 31.823 0.346 0.000 1.003 149 V HN 0.521 nan 8.190 nan 0.000 0.425 150 K N 3.524 124.098 120.400 0.290 0.000 2.443 150 K HA 0.657 4.975 4.320 -0.003 0.000 0.252 150 K C -1.096 175.683 176.600 0.298 0.000 0.933 150 K CA -0.716 55.725 56.287 0.256 0.000 0.792 150 K CB 2.025 34.627 32.500 0.169 0.000 1.185 150 K HN 0.661 nan 8.250 nan 0.000 0.425 151 K N 2.036 122.624 120.400 0.312 0.000 2.208 151 K HA 0.277 4.595 4.320 -0.003 0.000 0.247 151 K C -0.298 176.483 176.600 0.300 0.000 0.953 151 K CA -1.150 55.231 56.287 0.156 0.000 0.837 151 K CB 1.175 33.493 32.500 -0.303 0.000 1.131 151 K HN 0.762 nan 8.250 nan 0.000 0.431 152 N N 0.377 119.234 118.700 0.262 0.000 2.364 152 N HA 0.098 4.837 4.740 -0.003 0.000 0.264 152 N C 0.635 176.405 175.510 0.433 0.000 1.263 152 N CA -0.136 53.101 53.050 0.313 0.000 0.959 152 N CB 0.146 38.769 38.487 0.227 0.000 1.204 152 N HN 0.523 nan 8.380 nan 0.000 0.550 153 A N -0.642 122.392 122.820 0.357 0.000 1.972 153 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 153 A C 1.864 179.633 177.584 0.310 0.000 1.169 153 A CA 1.063 53.313 52.037 0.355 0.000 0.635 153 A CB -0.689 18.445 19.000 0.224 0.000 0.810 153 A HN 0.733 nan 8.150 nan 0.000 0.446 154 E N -0.806 119.565 120.200 0.285 0.000 2.077 154 E HA -0.207 4.142 4.350 -0.003 0.000 0.193 154 E C 1.844 178.569 176.600 0.209 0.000 0.989 154 E CA 1.125 57.687 56.400 0.270 0.000 0.800 154 E CB -0.398 29.508 29.700 0.343 0.000 0.746 154 E HN 0.919 nan 8.360 nan 0.000 0.452 155 W N 0.503 121.795 121.300 -0.014 0.000 2.333 155 W HA -0.223 4.435 4.660 -0.003 0.000 0.316 155 W C 1.485 177.795 176.519 -0.347 0.000 1.215 155 W CA 1.134 58.171 57.345 -0.514 0.000 1.278 155 W CB -0.877 28.169 29.460 -0.691 0.000 1.154 155 W HN 0.114 nan 8.180 nan 0.000 0.486 156 W N 0.840 122.206 121.300 0.110 0.000 2.468 156 W HA -0.162 4.497 4.660 -0.003 0.000 0.262 156 W C 1.813 178.286 176.519 -0.078 0.000 1.241 156 W CA 0.971 58.329 57.345 0.022 0.000 1.232 156 W CB -0.648 28.905 29.460 0.155 0.000 1.124 156 W HN -0.051 nan 8.180 nan 0.000 0.597 157 N N -0.637 118.128 118.700 0.109 0.000 2.373 157 N HA 0.083 4.821 4.740 -0.003 0.000 0.181 157 N C 0.475 175.951 175.510 -0.057 0.000 1.082 157 N CA 0.277 53.357 53.050 0.049 0.000 0.885 157 N CB -0.019 38.514 38.487 0.076 0.000 0.977 157 N HN -0.070 nan 8.380 nan 0.000 0.462 158 M N 0.639 120.119 119.600 -0.200 0.000 2.243 158 M HA 0.081 4.559 4.480 -0.003 0.000 0.341 158 M C 0.712 176.864 176.300 -0.248 0.000 1.130 158 M CA -0.221 54.911 55.300 -0.280 0.000 1.162 158 M CB 0.792 33.080 32.600 -0.519 0.000 1.497 158 M HN 0.093 nan 8.290 nan 0.000 0.456 159 S N 2.388 117.982 115.700 -0.177 0.000 2.584 159 S HA 0.190 4.658 4.470 -0.003 0.000 0.270 159 S C -2.023 172.495 174.600 -0.137 0.000 1.346 159 S CA -1.134 56.995 58.200 -0.118 0.000 1.018 159 S CB 0.432 63.584 63.200 -0.079 0.000 0.899 159 S HN 0.463 nan 8.310 nan 0.000 0.542 160 P HA -0.098 nan 4.420 nan 0.000 0.216 160 P C 0.973 178.263 177.300 -0.017 0.000 1.150 160 P CA 1.353 64.452 63.100 -0.001 0.000 0.843 160 P CB -0.013 31.707 31.700 0.034 0.000 0.787 161 E N -0.416 119.759 120.200 -0.042 0.000 2.106 161 E HA -0.157 4.192 4.350 -0.003 0.000 0.192 161 E C 1.961 178.506 176.600 -0.092 0.000 0.984 161 E CA 1.071 57.446 56.400 -0.041 0.000 0.806 161 E CB -0.540 29.141 29.700 -0.031 0.000 0.750 161 E HN 0.414 nan 8.360 nan 0.000 0.458 162 E N 0.277 120.387 120.200 -0.150 0.000 2.046 162 E HA -0.080 4.268 4.350 -0.003 0.000 0.190 162 E C 2.141 178.540 176.600 -0.335 0.000 0.982 162 E CA 0.614 56.890 56.400 -0.206 0.000 0.800 162 E CB -0.029 29.538 29.700 -0.221 0.000 0.756 162 E HN 0.119 nan 8.360 nan 0.000 0.449 163 R N 0.483 120.682 120.500 -0.502 0.000 2.096 163 R HA -0.147 4.192 4.340 -0.003 0.000 0.235 163 R C 2.479 178.427 176.300 -0.586 0.000 1.127 163 R CA 0.814 56.424 56.100 -0.817 0.000 0.968 163 R CB -0.386 29.343 30.300 -0.952 0.000 0.861 163 R HN 0.124 nan 8.270 nan 0.000 0.440 164 L N 1.854 122.908 121.223 -0.282 0.000 2.012 164 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 164 L C 2.202 179.000 176.870 -0.120 0.000 1.073 164 L CA 1.917 56.684 54.840 -0.122 0.000 0.748 164 L CB -0.499 41.607 42.059 0.079 0.000 0.891 164 L HN -0.004 nan 8.230 nan 0.000 0.431 165 K N -1.053 119.283 120.400 -0.107 0.000 2.152 165 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 165 K C 1.785 178.356 176.600 -0.049 0.000 1.048 165 K CA 1.502 57.753 56.287 -0.060 0.000 0.933 165 K CB 0.003 32.471 32.500 -0.052 0.000 0.721 165 K HN 0.362 nan 8.250 nan 0.000 0.447 166 E N -0.061 120.089 120.200 -0.083 0.000 2.170 166 E HA -0.052 4.296 4.350 -0.003 0.000 0.191 166 E C 1.861 178.468 176.600 0.011 0.000 0.981 166 E CA 0.692 57.092 56.400 0.000 0.000 0.830 166 E CB 0.022 29.773 29.700 0.085 0.000 0.775 166 E HN 0.353 nan 8.360 nan 0.000 0.470 167 M N 0.495 120.039 119.600 -0.094 0.000 2.349 167 M HA -0.009 4.470 4.480 -0.003 0.000 0.266 167 M C 1.769 178.096 176.300 0.046 0.000 1.076 167 M CA 0.916 56.162 55.300 -0.089 0.000 1.126 167 M CB -0.625 31.766 32.600 -0.349 0.000 1.392 167 M HN 0.098 nan 8.290 nan 0.000 0.440 168 E N -0.250 119.965 120.200 0.024 0.000 2.110 168 E HA -0.148 4.201 4.350 -0.003 0.000 0.193 168 E C 2.096 178.736 176.600 0.067 0.000 0.988 168 E CA 1.158 57.591 56.400 0.056 0.000 0.804 168 E CB 0.047 29.768 29.700 0.035 0.000 0.745 168 E HN 0.227 nan 8.360 nan 0.000 0.458 169 V N 0.373 120.322 119.914 0.059 0.000 2.453 169 V HA -0.229 3.890 4.120 -0.003 0.000 0.247 169 V C 2.130 178.269 176.094 0.076 0.000 1.048 169 V CA 1.991 64.324 62.300 0.055 0.000 1.049 169 V CB -0.496 31.352 31.823 0.041 0.000 0.672 169 V HN 0.339 nan 8.190 nan 0.000 0.457 170 H N 0.599 119.671 119.070 0.003 0.000 2.319 170 H HA -0.199 4.356 4.556 -0.003 0.000 0.297 170 H C 2.299 177.645 175.328 0.031 0.000 1.097 170 H CA 2.550 58.604 56.048 0.010 0.000 1.285 170 H CB -0.063 29.695 29.762 -0.008 0.000 1.368 170 H HN 0.397 nan 8.280 nan 0.000 0.495 171 T N -0.969 113.683 114.554 0.163 0.000 2.851 171 T HA -0.110 4.238 4.350 -0.003 0.000 0.262 171 T C 1.970 176.703 174.700 0.054 0.000 1.043 171 T CA 1.358 63.531 62.100 0.121 0.000 1.140 171 T CB -0.468 68.492 68.868 0.153 0.000 0.872 171 T HN 0.429 nan 8.240 nan 0.000 0.446 172 T N 2.620 117.202 114.554 0.046 0.000 2.620 172 T HA -0.122 4.227 4.350 -0.003 0.000 0.267 172 T C -0.511 174.202 174.700 0.021 0.000 1.044 172 T CA 1.701 63.819 62.100 0.030 0.000 1.161 172 T CB -1.119 67.763 68.868 0.025 0.000 0.862 172 T HN 0.423 nan 8.240 nan 0.000 0.438 173 P HA 0.198 nan 4.420 nan 0.000 0.267 173 P C 0.949 178.305 177.300 0.094 0.000 1.289 173 P CA 0.642 63.762 63.100 0.032 0.000 0.866 173 P CB -0.073 31.644 31.700 0.028 0.000 1.309 174 T N -3.981 110.612 114.554 0.064 0.000 3.014 174 T HA 0.179 4.527 4.350 -0.003 0.000 0.250 174 T C 1.778 176.563 174.700 0.142 0.000 1.060 174 T CA -0.042 62.133 62.100 0.124 0.000 1.040 174 T CB -0.818 68.007 68.868 -0.071 0.000 0.971 174 T HN -0.066 nan 8.240 nan 0.000 0.497 175 L N 1.296 122.569 121.223 0.084 0.000 2.012 175 L HA -0.055 4.283 4.340 -0.003 0.000 0.210 175 L C 3.254 180.153 176.870 0.048 0.000 1.073 175 L CA 1.581 56.464 54.840 0.073 0.000 0.748 175 L CB -0.805 41.283 42.059 0.049 0.000 0.891 175 L HN 0.404 nan 8.230 nan 0.000 0.431 176 A N -0.990 121.821 122.820 -0.014 0.000 2.084 176 A HA -0.235 4.083 4.320 -0.003 0.000 0.221 176 A C 1.789 179.256 177.584 -0.195 0.000 1.161 176 A CA 1.438 53.395 52.037 -0.134 0.000 0.653 176 A CB -0.773 18.084 19.000 -0.237 0.000 0.802 176 A HN 0.483 nan 8.150 nan 0.000 0.457 177 Y N -0.882 119.414 120.300 -0.006 0.000 2.490 177 Y HA 0.213 4.761 4.550 -0.003 0.000 0.281 177 Y C 1.728 177.665 175.900 0.061 0.000 1.174 177 Y CA 0.150 58.253 58.100 0.006 0.000 1.295 177 Y CB -0.158 38.283 38.460 -0.032 0.000 1.062 177 Y HN 0.206 nan 8.280 nan 0.000 0.522 178 L N -0.560 120.768 121.223 0.175 0.000 2.291 178 L HA -0.145 4.193 4.340 -0.003 0.000 0.214 178 L C 2.400 179.372 176.870 0.171 0.000 1.120 178 L CA 0.739 55.694 54.840 0.192 0.000 0.799 178 L CB -0.359 41.793 42.059 0.155 0.000 0.925 178 L HN 0.280 nan 8.230 nan 0.000 0.446 179 V N -2.820 117.131 119.914 0.062 0.000 2.515 179 V HA -0.150 3.968 4.120 -0.003 0.000 0.250 179 V C 1.873 177.856 176.094 -0.186 0.000 1.058 179 V CA 1.953 64.218 62.300 -0.058 0.000 1.064 179 V CB -0.434 31.335 31.823 -0.089 0.000 0.675 179 V HN 0.430 nan 8.190 nan 0.000 0.461 180 N N -0.021 118.686 118.700 0.013 0.000 2.432 180 N HA 0.231 4.969 4.740 -0.003 0.000 0.174 180 N C 0.055 175.783 175.510 0.364 0.000 1.037 180 N CA 0.899 53.995 53.050 0.077 0.000 0.892 180 N CB 1.038 39.643 38.487 0.195 0.000 1.049 180 N HN 0.487 nan 8.380 nan 0.000 0.442 181 V N 1.230 121.412 119.914 0.446 0.000 2.668 181 V HA 0.323 4.441 4.120 -0.003 0.000 0.304 181 V C -0.570 175.764 176.094 0.400 0.000 1.071 181 V CA -1.011 61.548 62.300 0.432 0.000 0.894 181 V CB 2.557 34.599 31.823 0.365 0.000 1.008 181 V HN -0.088 nan 8.190 nan 0.000 0.425 182 K N 4.239 124.815 120.400 0.295 0.000 2.110 182 K HA 0.795 5.114 4.320 -0.003 0.000 0.263 182 K C -0.282 176.509 176.600 0.319 0.000 0.975 182 K CA -0.787 55.634 56.287 0.223 0.000 0.895 182 K CB 1.794 34.326 32.500 0.052 0.000 1.060 182 K HN 0.824 nan 8.250 nan 0.000 0.448 183 R N 0.807 121.481 120.500 0.290 0.000 2.808 183 R HA 0.589 4.928 4.340 -0.003 0.000 0.272 183 R C -1.339 175.034 176.300 0.122 0.000 0.995 183 R CA -1.218 55.035 56.100 0.255 0.000 0.917 183 R CB 1.891 32.429 30.300 0.397 0.000 1.217 183 R HN 0.509 nan 8.270 nan 0.000 0.471 184 K N 1.346 121.745 120.400 -0.001 0.000 2.578 184 K HA 0.393 4.711 4.320 -0.003 0.000 0.269 184 K C -2.172 174.378 176.600 -0.083 0.000 0.941 184 K CA -0.912 55.364 56.287 -0.018 0.000 0.847 184 K CB 2.181 34.687 32.500 0.009 0.000 1.397 184 K HN 0.500 nan 8.250 nan 0.000 0.422 185 L N 4.426 125.556 121.223 -0.155 0.000 2.415 185 L HA 0.483 4.821 4.340 -0.003 0.000 0.268 185 L C -1.929 174.836 176.870 -0.175 0.000 0.984 185 L CA -0.188 54.586 54.840 -0.110 0.000 0.853 185 L CB 0.807 42.802 42.059 -0.107 0.000 1.215 185 L HN 0.590 nan 8.230 nan 0.000 0.419 186 Y N 2.815 123.143 120.300 0.046 0.000 2.376 186 Y HA 0.526 5.074 4.550 -0.003 0.000 0.325 186 Y C -0.048 175.915 175.900 0.105 0.000 1.199 186 Y CA -0.336 57.837 58.100 0.123 0.000 1.206 186 Y CB 1.139 39.699 38.460 0.167 0.000 1.229 186 Y HN 0.542 nan 8.280 nan 0.000 0.480 187 H N -0.517 118.745 119.070 0.319 0.000 2.457 187 H HA 0.402 4.956 4.556 -0.003 0.000 0.335 187 H C -0.119 175.286 175.328 0.127 0.000 1.115 187 H CA -0.347 55.851 56.048 0.250 0.000 1.219 187 H CB 1.734 31.618 29.762 0.203 0.000 1.471 187 H HN 0.628 nan 8.280 nan 0.000 0.491 188 S N 0.514 116.273 115.700 0.099 0.000 2.728 188 S HA 0.045 4.514 4.470 -0.003 0.000 0.257 188 S C 0.008 174.599 174.600 -0.015 0.000 1.060 188 S CA -0.274 57.959 58.200 0.056 0.000 1.126 188 S CB 0.548 63.773 63.200 0.042 0.000 1.099 188 S HN 0.657 nan 8.310 nan 0.000 0.617 189 T N 2.285 116.783 114.554 -0.093 0.000 2.866 189 T HA 0.348 4.696 4.350 -0.003 0.000 0.293 189 T C 1.389 176.040 174.700 -0.083 0.000 1.005 189 T CA 1.148 63.167 62.100 -0.135 0.000 1.162 189 T CB 0.253 68.966 68.868 -0.258 0.000 0.968 189 T HN 0.579 nan 8.240 nan 0.000 0.530 190 G N 2.420 111.180 108.800 -0.067 0.000 2.189 190 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.267 190 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.267 190 G C 0.686 175.583 174.900 -0.004 0.000 0.975 190 G CA 0.447 45.523 45.100 -0.040 0.000 0.644 190 G HN 0.676 nan 8.290 nan 0.000 0.537 191 L N -1.397 119.836 121.223 0.017 0.000 2.537 191 L HA 0.444 4.783 4.340 -0.003 0.000 0.224 191 L C 0.877 177.769 176.870 0.037 0.000 1.065 191 L CA 0.532 55.400 54.840 0.047 0.000 0.860 191 L CB 0.408 42.529 42.059 0.103 0.000 1.086 191 L HN 0.189 nan 8.230 nan 0.000 0.482 192 D N -1.900 118.514 120.400 0.023 0.000 2.692 192 D HA 0.156 4.795 4.640 -0.003 0.000 0.303 192 D C -1.150 175.153 176.300 0.004 0.000 1.278 192 D CA -0.551 53.459 54.000 0.017 0.000 0.852 192 D CB 1.485 42.302 40.800 0.029 0.000 1.375 192 D HN -0.168 nan 8.370 nan 0.000 0.453 193 D N 0.853 121.255 120.400 0.004 0.000 2.801 193 D HA 0.226 4.865 4.640 -0.003 0.000 0.232 193 D C -0.444 175.862 176.300 0.010 0.000 1.128 193 D CA 0.599 54.602 54.000 0.005 0.000 1.003 193 D CB 0.110 40.914 40.800 0.005 0.000 1.110 193 D HN 0.139 nan 8.370 nan 0.000 0.477 194 T N -0.978 113.577 114.554 0.001 0.000 2.827 194 T HA 0.051 4.399 4.350 -0.003 0.000 0.328 194 T C -0.146 174.518 174.700 -0.060 0.000 1.598 194 T CA -0.600 61.502 62.100 0.004 0.000 1.043 194 T CB 1.819 70.695 68.868 0.012 0.000 1.447 194 T HN -0.211 nan 8.240 nan 0.000 0.491 195 D N 0.702 121.037 120.400 -0.108 0.000 2.183 195 D HA 0.278 4.916 4.640 -0.003 0.000 0.205 195 D C 0.107 175.843 176.300 -0.939 0.000 0.962 195 D CA 1.270 54.996 54.000 -0.456 0.000 0.849 195 D CB 0.199 40.798 40.800 -0.334 0.000 0.978 195 D HN 0.451 nan 8.370 nan 0.000 0.488 196 F N -0.616 119.406 119.950 0.120 0.000 2.626 196 F HA 0.492 5.017 4.527 -0.003 0.000 0.311 196 F C -0.425 175.382 175.800 0.012 0.000 1.088 196 F CA -1.082 56.947 58.000 0.048 0.000 0.949 196 F CB 1.626 40.625 39.000 -0.002 0.000 1.322 196 F HN -0.410 nan 8.300 nan 0.000 0.461 197 I N 1.355 122.041 120.570 0.194 0.000 2.389 197 I HA 0.445 4.613 4.170 -0.003 0.000 0.288 197 I C -0.350 175.797 176.117 0.051 0.000 0.999 197 I CA -0.499 60.803 61.300 0.003 0.000 1.129 197 I CB 2.073 39.960 38.000 -0.188 0.000 1.288 197 I HN 0.687 nan 8.210 nan 0.000 0.444 198 T N 2.667 117.183 114.554 -0.063 0.000 2.895 198 T HA 0.596 4.944 4.350 -0.003 0.000 0.283 198 T C -1.010 173.469 174.700 -0.368 0.000 1.014 198 T CA -0.690 61.303 62.100 -0.178 0.000 1.037 198 T CB 1.656 70.449 68.868 -0.125 0.000 1.006 198 T HN 0.458 nan 8.240 nan 0.000 0.468 199 Y N 2.324 122.175 120.300 -0.748 0.000 2.421 199 Y HA 0.641 5.190 4.550 -0.001 0.000 0.339 199 Y C -2.189 173.204 175.900 -0.845 0.000 0.996 199 Y CA -1.679 56.093 58.100 -0.547 0.000 1.046 199 Y CB 1.399 39.867 38.460 0.013 0.000 1.226 199 Y HN 0.733 nan 8.280 nan 0.000 0.445 200 F N 3.006 122.684 119.950 -0.454 0.000 2.576 200 F HA 0.572 5.098 4.527 -0.002 0.000 0.313 200 F C -0.666 174.789 175.800 -0.575 0.000 1.078 200 F CA -1.019 56.779 58.000 -0.336 0.000 0.921 200 F CB 2.229 41.151 39.000 -0.129 0.000 1.232 200 F HN 0.371 nan 8.300 nan 0.000 0.459 201 E N 0.790 120.920 120.200 -0.116 0.000 2.224 201 E HA 0.578 4.926 4.350 -0.003 0.000 0.265 201 E C -1.055 175.543 176.600 -0.004 0.000 0.878 201 E CA -0.685 55.639 56.400 -0.126 0.000 0.759 201 E CB 2.621 32.273 29.700 -0.080 0.000 1.164 201 E HN 0.604 nan 8.360 nan 0.000 0.414 202 T N 0.958 115.518 114.554 0.009 0.000 2.853 202 T HA 0.156 4.505 4.350 -0.003 0.000 0.311 202 T C -0.755 174.061 174.700 0.194 0.000 1.307 202 T CA -0.441 61.747 62.100 0.148 0.000 1.019 202 T CB 1.708 70.665 68.868 0.148 0.000 1.264 202 T HN 0.399 nan 8.240 nan 0.000 0.497 203 D N 0.509 121.059 120.400 0.250 0.000 2.392 203 D HA 0.191 4.830 4.640 -0.003 0.000 0.206 203 D C -0.191 176.270 176.300 0.269 0.000 1.046 203 D CA 0.097 54.246 54.000 0.249 0.000 0.865 203 D CB 0.445 41.350 40.800 0.174 0.000 0.969 203 D HN 0.408 nan 8.370 nan 0.000 0.509 204 D N 0.574 121.095 120.400 0.202 0.000 2.477 204 D HA 0.111 4.750 4.640 -0.003 0.000 0.239 204 D C 1.101 177.464 176.300 0.105 0.000 1.102 204 D CA -0.251 53.834 54.000 0.142 0.000 0.901 204 D CB 0.549 41.421 40.800 0.121 0.000 1.026 204 D HN 0.121 nan 8.370 nan 0.000 0.515 205 L N 1.793 123.022 121.223 0.010 0.000 2.291 205 L HA -0.073 4.266 4.340 -0.003 0.000 0.214 205 L C 2.064 178.933 176.870 -0.003 0.000 1.120 205 L CA 0.755 55.554 54.840 -0.068 0.000 0.799 205 L CB -0.153 41.718 42.059 -0.313 0.000 0.925 205 L HN 0.311 nan 8.230 nan 0.000 0.446 206 T N 0.071 114.628 114.554 0.004 0.000 2.737 206 T HA -0.138 4.211 4.350 -0.003 0.000 0.265 206 T C 2.124 176.845 174.700 0.034 0.000 1.038 206 T CA 1.258 63.364 62.100 0.009 0.000 1.144 206 T CB -0.191 68.683 68.868 0.011 0.000 0.866 206 T HN 0.432 nan 8.240 nan 0.000 0.434 207 A N 1.347 124.216 122.820 0.082 0.000 1.873 207 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 207 A C 2.027 179.622 177.584 0.018 0.000 1.193 207 A CA 1.724 53.846 52.037 0.142 0.000 0.629 207 A CB -1.173 17.958 19.000 0.217 0.000 0.826 207 A HN 0.484 nan 8.150 nan 0.000 0.447 208 F N 1.344 121.217 119.950 -0.128 0.000 2.216 208 F HA -0.180 4.346 4.527 -0.003 0.000 0.300 208 F C 2.090 177.701 175.800 -0.314 0.000 1.085 208 F CA 1.677 59.518 58.000 -0.265 0.000 1.326 208 F CB -0.281 38.580 39.000 -0.232 0.000 1.027 208 F HN 0.449 nan 8.300 nan 0.000 0.497 209 N N 0.286 118.908 118.700 -0.129 0.000 2.028 209 N HA -0.248 4.491 4.740 -0.003 0.000 0.194 209 N C 1.556 176.906 175.510 -0.265 0.000 1.050 209 N CA 1.602 54.540 53.050 -0.186 0.000 0.848 209 N CB -0.370 38.069 38.487 -0.080 0.000 1.038 209 N HN 0.227 nan 8.380 nan 0.000 0.423 210 N N 1.335 119.926 118.700 -0.181 0.000 2.184 210 N HA -0.182 4.556 4.740 -0.003 0.000 0.190 210 N C 1.752 177.052 175.510 -0.351 0.000 1.011 210 N CA 0.640 53.602 53.050 -0.146 0.000 0.867 210 N CB -0.558 37.950 38.487 0.035 0.000 0.993 210 N HN 0.365 nan 8.380 nan 0.000 0.433 211 L N 0.508 121.266 121.223 -0.775 0.000 1.988 211 L HA -0.015 4.323 4.340 -0.003 0.000 0.207 211 L C 2.110 178.540 176.870 -0.733 0.000 1.071 211 L CA 1.546 55.676 54.840 -1.183 0.000 0.744 211 L CB -0.597 40.510 42.059 -1.587 0.000 0.893 211 L HN 0.008 nan 8.230 nan 0.000 0.433 212 M N -0.727 118.415 119.600 -0.763 0.000 2.149 212 M HA -0.200 4.279 4.480 -0.003 0.000 0.261 212 M C 2.372 178.568 176.300 -0.173 0.000 1.064 212 M CA 1.750 56.742 55.300 -0.512 0.000 1.102 212 M CB -1.103 31.133 32.600 -0.607 0.000 1.369 212 M HN 0.343 nan 8.290 nan 0.000 0.408 213 L N -1.090 120.026 121.223 -0.177 0.000 2.131 213 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 213 L C 2.529 179.369 176.870 -0.050 0.000 1.092 213 L CA 0.806 55.611 54.840 -0.059 0.000 0.759 213 L CB -0.684 41.338 42.059 -0.061 0.000 0.903 213 L HN 0.215 nan 8.230 nan 0.000 0.435 214 S N -0.445 115.190 115.700 -0.109 0.000 2.399 214 S HA -0.095 4.374 4.470 -0.003 0.000 0.231 214 S C 1.761 176.326 174.600 -0.058 0.000 1.022 214 S CA 0.993 59.150 58.200 -0.071 0.000 0.983 214 S CB -0.051 63.107 63.200 -0.071 0.000 0.803 214 S HN 0.172 nan 8.310 nan 0.000 0.480 215 L N 0.632 121.825 121.223 -0.051 0.000 2.354 215 L HA 0.349 4.688 4.340 -0.003 0.000 0.212 215 L C 2.356 179.276 176.870 0.083 0.000 1.091 215 L CA 0.817 55.674 54.840 0.028 0.000 0.828 215 L CB -1.294 40.812 42.059 0.078 0.000 0.973 215 L HN 0.234 nan 8.230 nan 0.000 0.461 216 A N -1.078 121.813 122.820 0.118 0.000 1.972 216 A HA -0.213 4.105 4.320 -0.003 0.000 0.219 216 A C 2.032 179.573 177.584 -0.072 0.000 1.169 216 A CA 1.241 53.266 52.037 -0.020 0.000 0.635 216 A CB -0.375 18.684 19.000 0.098 0.000 0.810 216 A HN 0.520 nan 8.150 nan 0.000 0.446 217 Q N -0.353 119.429 119.800 -0.030 0.000 2.444 217 Q HA 0.156 4.494 4.340 -0.003 0.000 0.206 217 Q C 0.256 176.235 176.000 -0.036 0.000 0.948 217 Q CA 0.318 56.099 55.803 -0.036 0.000 0.946 217 Q CB 0.010 28.734 28.738 -0.023 0.000 1.027 217 Q HN 0.677 nan 8.270 nan 0.000 0.513 218 V N -3.488 116.405 119.914 -0.036 0.000 2.994 218 V HA 0.304 4.423 4.120 -0.003 0.000 0.318 218 V C 0.893 176.972 176.094 -0.025 0.000 1.085 218 V CA -0.964 61.326 62.300 -0.017 0.000 0.998 218 V CB 1.891 33.718 31.823 0.007 0.000 1.063 218 V HN -0.093 nan 8.190 nan 0.000 0.447 219 K N 0.171 120.581 120.400 0.017 0.000 2.103 219 K HA -0.195 4.123 4.320 -0.003 0.000 0.207 219 K C 1.948 178.618 176.600 0.117 0.000 1.048 219 K CA 2.083 58.404 56.287 0.057 0.000 0.930 219 K CB -0.113 32.461 32.500 0.125 0.000 0.716 219 K HN 0.957 nan 8.250 nan 0.000 0.444 220 E N 0.838 121.091 120.200 0.088 0.000 2.130 220 E HA -0.294 4.054 4.350 -0.003 0.000 0.196 220 E C 1.751 178.178 176.600 -0.289 0.000 0.998 220 E CA 1.401 57.788 56.400 -0.022 0.000 0.806 220 E CB -0.234 29.362 29.700 -0.173 0.000 0.738 220 E HN 0.430 nan 8.360 nan 0.000 0.459 221 N N 0.316 118.829 118.700 -0.312 0.000 2.272 221 N HA -0.177 4.561 4.740 -0.003 0.000 0.185 221 N C 1.516 176.745 175.510 -0.468 0.000 1.014 221 N CA 0.793 53.565 53.050 -0.464 0.000 0.870 221 N CB 0.028 38.299 38.487 -0.359 0.000 0.975 221 N HN 0.134 nan 8.380 nan 0.000 0.433 222 K N -0.526 119.642 120.400 -0.387 0.000 2.360 222 K HA -0.102 4.216 4.320 -0.003 0.000 0.201 222 K C 0.617 176.824 176.600 -0.655 0.000 1.046 222 K CA 0.884 56.858 56.287 -0.522 0.000 0.945 222 K CB 0.004 32.120 32.500 -0.640 0.000 0.750 222 K HN 0.248 nan 8.250 nan 0.000 0.464 223 F N -0.463 119.259 119.950 -0.381 0.000 2.695 223 F HA 0.089 4.614 4.527 -0.002 0.000 0.303 223 F C 0.550 176.174 175.800 -0.294 0.000 1.091 223 F CA -0.305 57.520 58.000 -0.292 0.000 1.300 223 F CB 0.128 38.967 39.000 -0.269 0.000 1.071 223 F HN -0.062 nan 8.300 nan 0.000 0.578 224 H N 0.865 119.851 119.070 -0.140 0.000 2.767 224 H HA 0.201 4.755 4.556 -0.003 0.000 0.316 224 H C 1.185 176.477 175.328 -0.059 0.000 1.059 224 H CA 0.043 56.005 56.048 -0.143 0.000 1.461 224 H CB 1.709 31.250 29.762 -0.369 0.000 1.475 224 H HN 0.084 nan 8.280 nan 0.000 0.531 225 V N 1.439 121.447 119.914 0.157 0.000 3.643 225 V HA 0.333 4.452 4.120 -0.003 0.000 0.280 225 V C 0.794 176.961 176.094 0.122 0.000 1.351 225 V CA 0.072 62.439 62.300 0.112 0.000 1.073 225 V CB 0.141 32.028 31.823 0.107 0.000 0.863 225 V HN 0.523 nan 8.190 nan 0.000 0.436 226 R N -0.830 119.768 120.500 0.162 0.000 2.566 226 R HA 0.424 4.762 4.340 -0.003 0.000 0.271 226 R C -2.441 173.994 176.300 0.226 0.000 1.071 226 R CA -0.473 55.721 56.100 0.158 0.000 0.915 226 R CB 2.132 32.503 30.300 0.119 0.000 1.228 226 R HN 0.240 nan 8.270 nan 0.000 0.449 227 W N 4.769 126.025 121.300 -0.074 0.000 0.667 227 W HA 0.383 5.042 4.660 -0.003 0.000 0.318 227 W C -0.525 175.938 176.519 -0.094 0.000 0.864 227 W CA 0.765 58.014 57.345 -0.160 0.000 1.195 227 W CB 0.505 29.805 29.460 -0.268 0.000 1.170 227 W HN 1.053 nan 8.180 nan 0.000 0.511 228 G N 0.082 108.877 108.800 -0.008 0.000 2.233 228 G HA2 0.235 4.193 3.960 -0.003 0.000 0.162 228 G HA3 0.235 4.193 3.960 -0.003 0.000 0.162 228 G C 0.241 175.127 174.900 -0.022 0.000 1.327 228 G CA 0.057 45.121 45.100 -0.060 0.000 1.187 228 G HN 0.748 nan 8.290 nan 0.000 0.479 229 S N 0.784 116.474 115.700 -0.017 0.000 3.524 229 S HA -0.097 4.372 4.470 -0.003 0.000 0.377 229 S C -2.023 172.566 174.600 -0.019 0.000 0.949 229 S CA 1.437 59.634 58.200 -0.005 0.000 1.264 229 S CB -1.582 61.631 63.200 0.021 0.000 0.918 229 S HN 0.960 nan 8.310 nan 0.000 0.517 230 P HA 0.523 nan 4.420 nan 0.000 0.295 230 P C -0.624 176.613 177.300 -0.104 0.000 1.319 230 P CA -0.594 62.467 63.100 -0.064 0.000 0.940 230 P CB 1.180 32.839 31.700 -0.068 0.000 1.192 231 T N 1.581 116.073 114.554 -0.103 0.000 2.729 231 T HA 0.351 4.699 4.350 -0.003 0.000 0.296 231 T C -0.087 174.528 174.700 -0.141 0.000 0.928 231 T CA 0.373 62.395 62.100 -0.130 0.000 1.045 231 T CB -0.429 68.365 68.868 -0.124 0.000 0.902 231 T HN 0.283 nan 8.240 nan 0.000 0.500 232 T N 5.072 119.512 114.554 -0.189 0.000 2.791 232 T HA 0.507 4.856 4.350 -0.003 0.000 0.288 232 T C -0.863 173.732 174.700 -0.175 0.000 0.999 232 T CA -0.673 61.298 62.100 -0.215 0.000 0.952 232 T CB 0.797 69.428 68.868 -0.394 0.000 0.938 232 T HN 0.314 nan 8.240 nan 0.000 0.444 233 L N 3.502 124.670 121.223 -0.091 0.000 2.372 233 L HA 0.877 5.215 4.340 -0.003 0.000 0.273 233 L C -0.111 176.783 176.870 0.039 0.000 0.989 233 L CA -0.047 54.752 54.840 -0.068 0.000 0.841 233 L CB 0.892 42.879 42.059 -0.119 0.000 1.225 233 L HN 0.723 nan 8.230 nan 0.000 0.414 234 G N 2.068 110.941 108.800 0.121 0.000 3.183 234 G HA2 0.607 4.565 3.960 -0.003 0.000 0.247 234 G HA3 0.607 4.565 3.960 -0.003 0.000 0.247 234 G C -1.247 173.765 174.900 0.186 0.000 1.211 234 G CA -0.402 44.816 45.100 0.197 0.000 0.835 234 G HN 0.497 nan 8.290 nan 0.000 0.604 235 T N 0.489 115.140 114.554 0.161 0.000 2.928 235 T HA 0.493 4.841 4.350 -0.003 0.000 0.296 235 T C -0.335 174.312 174.700 -0.088 0.000 1.000 235 T CA -0.307 61.810 62.100 0.029 0.000 0.989 235 T CB 0.679 69.608 68.868 0.101 0.000 1.005 235 T HN 0.370 nan 8.240 nan 0.000 0.442 236 I N 5.828 126.260 120.570 -0.229 0.000 2.529 236 I HA 0.380 4.548 4.170 -0.003 0.000 0.284 236 I C 0.478 176.205 176.117 -0.651 0.000 1.082 236 I CA -0.210 60.975 61.300 -0.192 0.000 1.406 236 I CB 0.375 38.320 38.000 -0.091 0.000 1.405 236 I HN 0.570 nan 8.210 nan 0.000 0.548 237 H N 2.407 121.427 119.070 -0.084 0.000 2.948 237 H HA 0.231 4.785 4.556 -0.003 0.000 0.315 237 H C -0.677 174.552 175.328 -0.166 0.000 1.360 237 H CA -0.833 55.148 56.048 -0.112 0.000 1.125 237 H CB 1.507 31.206 29.762 -0.106 0.000 1.844 237 H HN 0.595 nan 8.280 nan 0.000 0.529 238 S N 0.577 116.279 115.700 0.005 0.000 2.593 238 S HA 0.103 4.572 4.470 -0.003 0.000 0.269 238 S C -1.908 172.620 174.600 -0.120 0.000 1.334 238 S CA -0.809 57.346 58.200 -0.075 0.000 1.015 238 S CB 1.452 64.622 63.200 -0.049 0.000 0.912 238 S HN 0.336 nan 8.310 nan 0.000 0.541 239 P HA -0.119 nan 4.420 nan 0.000 0.216 239 P C 1.477 178.686 177.300 -0.152 0.000 1.153 239 P CA 1.478 64.461 63.100 -0.195 0.000 0.848 239 P CB -0.079 31.533 31.700 -0.146 0.000 0.787 240 E N -0.357 119.787 120.200 -0.094 0.000 2.077 240 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 240 E C 1.376 177.919 176.600 -0.095 0.000 0.989 240 E CA 1.314 57.668 56.400 -0.076 0.000 0.800 240 E CB -1.147 28.527 29.700 -0.043 0.000 0.746 240 E HN 0.124 nan 8.360 nan 0.000 0.452 241 D N 0.764 121.106 120.400 -0.097 0.000 2.149 241 D HA -0.117 4.521 4.640 -0.003 0.000 0.198 241 D C 2.094 178.278 176.300 -0.193 0.000 0.990 241 D CA 0.904 54.828 54.000 -0.127 0.000 0.839 241 D CB -0.093 40.642 40.800 -0.108 0.000 0.948 241 D HN 0.097 nan 8.370 nan 0.000 0.460 242 V N 1.110 120.908 119.914 -0.194 0.000 2.358 242 V HA -0.190 3.929 4.120 -0.003 0.000 0.246 242 V C 2.306 178.267 176.094 -0.222 0.000 1.047 242 V CA 0.937 63.105 62.300 -0.219 0.000 1.035 242 V CB -0.167 31.516 31.823 -0.232 0.000 0.658 242 V HN 0.225 nan 8.190 nan 0.000 0.452 243 I N -0.294 120.143 120.570 -0.222 0.000 2.546 243 I HA -0.156 4.012 4.170 -0.003 0.000 0.255 243 I C 2.332 178.406 176.117 -0.072 0.000 1.163 243 I CA 1.427 62.610 61.300 -0.194 0.000 1.457 243 I CB -1.039 36.867 38.000 -0.157 0.000 1.092 243 I HN 0.371 nan 8.210 nan 0.000 0.434 244 K N 1.096 121.452 120.400 -0.073 0.000 2.097 244 K HA -0.043 4.275 4.320 -0.003 0.000 0.205 244 K C 2.236 178.818 176.600 -0.030 0.000 1.050 244 K CA 1.305 57.570 56.287 -0.037 0.000 0.938 244 K CB -0.080 32.389 32.500 -0.053 0.000 0.718 244 K HN 0.242 nan 8.250 nan 0.000 0.442 245 A N 1.191 123.965 122.820 -0.077 0.000 1.972 245 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 245 A C 1.956 179.551 177.584 0.019 0.000 1.169 245 A CA 1.200 53.202 52.037 -0.058 0.000 0.635 245 A CB -0.475 18.452 19.000 -0.122 0.000 0.810 245 A HN 0.174 nan 8.150 nan 0.000 0.446 246 L N -1.188 120.055 121.223 0.033 0.000 2.395 246 L HA -0.015 4.324 4.340 -0.003 0.000 0.218 246 L C 2.864 179.960 176.870 0.378 0.000 1.130 246 L CA 0.472 55.391 54.840 0.132 0.000 0.826 246 L CB -0.419 41.615 42.059 -0.042 0.000 0.941 246 L HN 0.427 nan 8.230 nan 0.000 0.451 247 A N 0.764 123.748 122.820 0.274 0.000 1.841 247 A HA -0.140 4.179 4.320 -0.003 0.000 0.214 247 A C 0.851 178.494 177.584 0.098 0.000 1.195 247 A CA 1.252 53.430 52.037 0.235 0.000 0.611 247 A CB -0.691 18.369 19.000 0.100 0.000 0.835 247 A HN 0.463 nan 8.150 nan 0.000 0.443 248 D N 0.000 120.439 120.400 0.065 0.000 6.856 248 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 248 D CA 0.000 54.017 54.000 0.029 0.000 0.868 248 D CB 0.000 40.809 40.800 0.015 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683