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 2jd8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 L N 1.475 122.674 121.223 -0.040 0.000 2.208 2 L HA 0.398 4.736 4.340 -0.003 0.000 0.196 2 L C 0.686 177.553 176.870 -0.005 0.000 1.130 2 L CA 1.299 56.122 54.840 -0.028 0.000 0.791 2 L CB 0.293 42.316 42.059 -0.061 0.000 0.969 2 L HN 0.655 nan 8.230 nan 0.000 0.468 3 S N -0.773 114.919 115.700 -0.013 0.000 2.681 3 S HA -0.136 4.333 4.470 -0.003 0.000 0.857 3 S C 0.375 174.970 174.600 -0.008 0.000 0.789 3 S CA 0.251 58.447 58.200 -0.005 0.000 1.578 3 S CB -1.021 62.182 63.200 0.005 0.000 1.138 3 S HN 0.527 nan 8.310 nan 0.000 0.226 4 E N 3.157 123.351 120.200 -0.010 0.000 2.108 4 E HA -0.296 4.052 4.350 -0.003 0.000 0.203 4 E C 1.972 178.569 176.600 -0.006 0.000 1.022 4 E CA 1.713 58.106 56.400 -0.012 0.000 0.823 4 E CB -0.101 29.593 29.700 -0.010 0.000 0.744 4 E HN 0.665 nan 8.360 nan 0.000 0.456 5 R N -0.218 120.282 120.500 -0.001 0.000 2.081 5 R HA -0.175 4.163 4.340 -0.003 0.000 0.235 5 R C 2.417 178.724 176.300 0.011 0.000 1.131 5 R CA 1.651 57.753 56.100 0.003 0.000 0.960 5 R CB -0.211 30.091 30.300 0.004 0.000 0.856 5 R HN 0.176 nan 8.270 nan 0.000 0.436 6 M N 0.674 120.285 119.600 0.017 0.000 2.117 6 M HA -0.124 4.354 4.480 -0.003 0.000 0.262 6 M C 1.909 178.233 176.300 0.040 0.000 1.065 6 M CA 1.375 56.697 55.300 0.037 0.000 1.114 6 M CB -0.519 32.108 32.600 0.046 0.000 1.361 6 M HN 0.241 nan 8.290 nan 0.000 0.408 7 L N 0.143 121.372 121.223 0.011 0.000 2.017 7 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 7 L C 2.329 179.199 176.870 0.000 0.000 1.073 7 L CA 2.028 56.863 54.840 -0.008 0.000 0.745 7 L CB -0.854 41.180 42.059 -0.042 0.000 0.894 7 L HN 0.373 nan 8.230 nan 0.000 0.432 8 K N -1.005 119.394 120.400 -0.002 0.000 2.057 8 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 8 K C 2.004 178.605 176.600 0.003 0.000 1.049 8 K CA 1.256 57.541 56.287 -0.004 0.000 0.931 8 K CB -0.233 32.264 32.500 -0.005 0.000 0.714 8 K HN 0.467 nan 8.250 nan 0.000 0.440 9 A N 1.125 123.953 122.820 0.014 0.000 1.940 9 A HA -0.149 4.170 4.320 -0.003 0.000 0.219 9 A C 2.070 179.672 177.584 0.030 0.000 1.176 9 A CA 1.296 53.343 52.037 0.016 0.000 0.631 9 A CB -0.498 18.520 19.000 0.030 0.000 0.814 9 A HN 0.280 nan 8.150 nan 0.000 0.446 10 L N -0.607 120.666 121.223 0.084 0.000 2.044 10 L HA -0.143 4.195 4.340 -0.003 0.000 0.205 10 L C 2.397 179.313 176.870 0.077 0.000 1.075 10 L CA 0.959 55.908 54.840 0.181 0.000 0.747 10 L CB -0.623 41.599 42.059 0.270 0.000 0.903 10 L HN 0.374 nan 8.230 nan 0.000 0.435 11 N N 0.274 118.993 118.700 0.031 0.000 2.061 11 N HA -0.216 4.522 4.740 -0.003 0.000 0.193 11 N C 1.410 176.894 175.510 -0.043 0.000 1.030 11 N CA 1.663 54.712 53.050 -0.002 0.000 0.856 11 N CB -0.392 38.090 38.487 -0.009 0.000 1.023 11 N HN 0.302 nan 8.380 nan 0.000 0.424 12 D N 0.665 121.036 120.400 -0.048 0.000 2.133 12 D HA -0.177 4.461 4.640 -0.003 0.000 0.195 12 D C 1.994 178.213 176.300 -0.135 0.000 0.997 12 D CA 1.137 55.098 54.000 -0.065 0.000 0.840 12 D CB -0.215 40.553 40.800 -0.053 0.000 0.947 12 D HN 0.264 nan 8.370 nan 0.000 0.452 13 Q N 0.410 120.062 119.800 -0.246 0.000 2.123 13 Q HA 0.007 4.345 4.340 -0.003 0.000 0.199 13 Q C 2.206 177.843 176.000 -0.604 0.000 0.966 13 Q CA 0.583 56.096 55.803 -0.483 0.000 0.845 13 Q CB -0.532 27.783 28.738 -0.703 0.000 0.907 13 Q HN 0.316 nan 8.270 nan 0.000 0.439 14 L N 0.498 121.412 121.223 -0.516 0.000 2.021 14 L HA -0.312 4.026 4.340 -0.003 0.000 0.215 14 L C 2.072 178.889 176.870 -0.088 0.000 1.074 14 L CA 2.213 56.910 54.840 -0.238 0.000 0.760 14 L CB -0.398 41.662 42.059 0.001 0.000 0.889 14 L HN 0.442 nan 8.230 nan 0.000 0.433 15 N N -0.754 117.911 118.700 -0.057 0.000 2.188 15 N HA -0.187 4.552 4.740 -0.003 0.000 0.184 15 N C 1.946 177.498 175.510 0.070 0.000 1.018 15 N CA 0.965 54.028 53.050 0.021 0.000 0.858 15 N CB -0.005 38.496 38.487 0.023 0.000 0.989 15 N HN 0.186 nan 8.380 nan 0.000 0.426 16 R N 0.244 120.754 120.500 0.017 0.000 2.105 16 R HA -0.098 4.241 4.340 -0.003 0.000 0.239 16 R C 1.601 178.005 176.300 0.174 0.000 1.135 16 R CA 1.135 57.303 56.100 0.112 0.000 0.967 16 R CB -0.221 30.072 30.300 -0.012 0.000 0.861 16 R HN 0.431 nan 8.270 nan 0.000 0.442 17 E N 0.840 121.076 120.200 0.061 0.000 2.072 17 E HA -0.121 4.228 4.350 -0.003 0.000 0.191 17 E C 2.193 178.908 176.600 0.191 0.000 0.985 17 E CA 0.825 57.317 56.400 0.155 0.000 0.801 17 E CB -0.143 29.640 29.700 0.138 0.000 0.750 17 E HN 0.346 nan 8.360 nan 0.000 0.452 18 L N -0.019 121.294 121.223 0.150 0.000 2.017 18 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 18 L C 2.610 179.583 176.870 0.172 0.000 1.073 18 L CA 1.307 56.225 54.840 0.130 0.000 0.745 18 L CB -0.558 41.554 42.059 0.089 0.000 0.894 18 L HN 0.139 nan 8.230 nan 0.000 0.432 19 Y N 0.732 121.108 120.300 0.126 0.000 2.165 19 Y HA -0.303 4.245 4.550 -0.003 0.000 0.286 19 Y C 2.784 178.755 175.900 0.119 0.000 1.155 19 Y CA 1.821 60.018 58.100 0.161 0.000 1.164 19 Y CB -0.251 38.302 38.460 0.155 0.000 0.978 19 Y HN 0.087 nan 8.280 nan 0.000 0.513 20 S N 0.457 116.236 115.700 0.132 0.000 2.370 20 S HA -0.271 4.197 4.470 -0.003 0.000 0.226 20 S C 2.282 176.814 174.600 -0.114 0.000 1.033 20 S CA 1.170 59.345 58.200 -0.042 0.000 1.011 20 S CB -0.911 62.526 63.200 0.395 0.000 0.852 20 S HN 0.663 nan 8.310 nan 0.000 0.457 21 A N 0.731 123.609 122.820 0.097 0.000 1.877 21 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 21 A C 2.006 179.679 177.584 0.149 0.000 1.186 21 A CA 1.526 53.652 52.037 0.148 0.000 0.620 21 A CB -1.006 18.056 19.000 0.103 0.000 0.822 21 A HN 0.506 nan 8.150 nan 0.000 0.443 22 Y N -0.222 120.022 120.300 -0.094 0.000 2.274 22 Y HA -0.125 4.423 4.550 -0.003 0.000 0.290 22 Y C 2.082 177.856 175.900 -0.211 0.000 1.145 22 Y CA 1.148 59.207 58.100 -0.069 0.000 1.203 22 Y CB -0.443 37.966 38.460 -0.084 0.000 0.984 22 Y HN 0.289 nan 8.280 nan 0.000 0.533 23 L N -0.981 119.924 121.223 -0.531 0.000 2.056 23 L HA -0.206 4.132 4.340 -0.003 0.000 0.207 23 L C 1.879 178.526 176.870 -0.371 0.000 1.078 23 L CA 1.834 56.276 54.840 -0.663 0.000 0.749 23 L CB -1.131 40.291 42.059 -1.063 0.000 0.901 23 L HN 0.120 nan 8.230 nan 0.000 0.433 24 Y N -1.724 118.533 120.300 -0.070 0.000 2.293 24 Y HA -0.191 4.357 4.550 -0.003 0.000 0.291 24 Y C 2.322 178.323 175.900 0.169 0.000 1.137 24 Y CA 1.158 59.276 58.100 0.030 0.000 1.202 24 Y CB -0.940 37.542 38.460 0.037 0.000 0.990 24 Y HN 0.206 nan 8.280 nan 0.000 0.537 25 F N 0.621 120.638 119.950 0.111 0.000 2.075 25 F HA -0.187 4.338 4.527 -0.003 0.000 0.297 25 F C 2.401 178.239 175.800 0.064 0.000 1.113 25 F CA 0.969 59.030 58.000 0.103 0.000 1.218 25 F CB -1.034 38.045 39.000 0.133 0.000 0.984 25 F HN 0.001 nan 8.300 nan 0.000 0.472 26 A N 0.191 122.982 122.820 -0.048 0.000 1.948 26 A HA -0.280 4.038 4.320 -0.003 0.000 0.220 26 A C 2.370 180.050 177.584 0.160 0.000 1.177 26 A CA 2.229 54.229 52.037 -0.061 0.000 0.636 26 A CB -0.876 18.093 19.000 -0.053 0.000 0.815 26 A HN 0.503 nan 8.150 nan 0.000 0.449 27 M N -0.978 118.703 119.600 0.135 0.000 2.175 27 M HA -0.118 4.361 4.480 -0.003 0.000 0.264 27 M C 2.543 179.074 176.300 0.384 0.000 1.063 27 M CA 1.250 56.595 55.300 0.076 0.000 1.119 27 M CB -0.367 32.207 32.600 -0.043 0.000 1.377 27 M HN 0.511 nan 8.290 nan 0.000 0.415 28 A N 0.493 123.542 122.820 0.382 0.000 1.877 28 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 28 A C 2.360 180.111 177.584 0.278 0.000 1.186 28 A CA 1.966 54.253 52.037 0.416 0.000 0.620 28 A CB -1.059 18.168 19.000 0.379 0.000 0.822 28 A HN 0.490 nan 8.150 nan 0.000 0.443 29 A N -1.257 121.617 122.820 0.090 0.000 1.917 29 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 29 A C 2.159 179.798 177.584 0.092 0.000 1.182 29 A CA 1.923 53.962 52.037 0.002 0.000 0.633 29 A CB -0.902 18.011 19.000 -0.146 0.000 0.819 29 A HN 0.896 nan 8.150 nan 0.000 0.448 30 Y N -0.772 119.543 120.300 0.025 0.000 2.145 30 Y HA -0.181 4.367 4.550 -0.003 0.000 0.286 30 Y C 1.889 177.750 175.900 -0.065 0.000 1.145 30 Y CA 1.936 60.019 58.100 -0.029 0.000 1.148 30 Y CB -0.505 37.957 38.460 0.004 0.000 0.981 30 Y HN 0.231 nan 8.280 nan 0.000 0.507 31 F N 0.761 120.682 119.950 -0.048 0.000 2.186 31 F HA -0.072 4.453 4.527 -0.003 0.000 0.299 31 F C 2.451 178.188 175.800 -0.105 0.000 1.090 31 F CA 1.722 59.624 58.000 -0.162 0.000 1.307 31 F CB -0.737 38.325 39.000 0.103 0.000 1.019 31 F HN 0.093 nan 8.300 nan 0.000 0.489 32 E N 0.364 120.662 120.200 0.163 0.000 2.085 32 E HA -0.242 4.106 4.350 -0.003 0.000 0.194 32 E C 2.098 178.709 176.600 0.017 0.000 0.994 32 E CA 1.568 58.025 56.400 0.095 0.000 0.801 32 E CB -0.325 29.431 29.700 0.094 0.000 0.743 32 E HN 0.296 nan 8.360 nan 0.000 0.453 33 D N -0.059 120.320 120.400 -0.035 0.000 2.123 33 D HA -0.172 4.466 4.640 -0.003 0.000 0.196 33 D C 1.663 177.904 176.300 -0.097 0.000 0.992 33 D CA 0.907 54.867 54.000 -0.067 0.000 0.833 33 D CB -0.014 40.738 40.800 -0.080 0.000 0.954 33 D HN 0.261 nan 8.370 nan 0.000 0.455 34 L N 0.044 121.158 121.223 -0.181 0.000 2.633 34 L HA 0.028 4.366 4.340 -0.003 0.000 0.235 34 L C 1.646 178.486 176.870 -0.050 0.000 1.163 34 L CA 0.559 55.308 54.840 -0.152 0.000 0.859 34 L CB -0.373 41.533 42.059 -0.254 0.000 0.973 34 L HN 0.214 nan 8.230 nan 0.000 0.451 35 G N 0.580 109.371 108.800 -0.014 0.000 2.187 35 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.261 35 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.261 35 G C 0.271 175.197 174.900 0.044 0.000 1.000 35 G CA -0.004 45.111 45.100 0.024 0.000 0.718 35 G HN 0.330 nan 8.290 nan 0.000 0.519 36 L N 0.433 121.694 121.223 0.064 0.000 2.389 36 L HA 0.302 4.641 4.340 -0.003 0.000 0.265 36 L C 1.598 178.558 176.870 0.150 0.000 1.167 36 L CA -0.375 54.527 54.840 0.104 0.000 1.045 36 L CB 0.459 42.572 42.059 0.089 0.000 1.351 36 L HN 0.253 nan 8.230 nan 0.000 0.419 37 E N 1.828 122.081 120.200 0.087 0.000 2.150 37 E HA -0.145 4.204 4.350 -0.003 0.000 0.193 37 E C 1.945 178.594 176.600 0.081 0.000 0.985 37 E CA 1.113 57.562 56.400 0.082 0.000 0.814 37 E CB 0.228 29.954 29.700 0.042 0.000 0.752 37 E HN 0.869 nan 8.360 nan 0.000 0.466 38 G N 0.052 108.884 108.800 0.052 0.000 2.411 38 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.213 38 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.213 38 G C 1.188 176.069 174.900 -0.033 0.000 1.166 38 G CA -0.025 45.068 45.100 -0.012 0.000 0.802 38 G HN 0.124 nan 8.290 nan 0.000 0.533 39 F N 1.966 121.813 119.950 -0.172 0.000 2.126 39 F HA -0.060 4.465 4.527 -0.003 0.000 0.299 39 F C 3.055 178.742 175.800 -0.189 0.000 1.096 39 F CA 1.300 59.075 58.000 -0.376 0.000 1.255 39 F CB -0.195 38.313 39.000 -0.819 0.000 0.997 39 F HN 0.236 nan 8.300 nan 0.000 0.479 40 A N -0.036 122.894 122.820 0.183 0.000 1.902 40 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 40 A C 2.097 179.814 177.584 0.221 0.000 1.181 40 A CA 1.887 54.084 52.037 0.267 0.000 0.623 40 A CB -0.724 18.429 19.000 0.255 0.000 0.818 40 A HN 0.349 nan 8.150 nan 0.000 0.443 41 N N -1.443 117.351 118.700 0.157 0.000 2.188 41 N HA -0.174 4.564 4.740 -0.003 0.000 0.184 41 N C 1.407 176.985 175.510 0.112 0.000 1.018 41 N CA 1.290 54.409 53.050 0.116 0.000 0.858 41 N CB -0.552 37.976 38.487 0.067 0.000 0.989 41 N HN 0.754 nan 8.380 nan 0.000 0.426 42 W N 1.692 122.957 121.300 -0.058 0.000 2.321 42 W HA -0.115 4.543 4.660 -0.002 0.000 0.306 42 W C 2.119 178.611 176.519 -0.046 0.000 1.217 42 W CA 1.421 58.717 57.345 -0.083 0.000 1.257 42 W CB -0.048 29.323 29.460 -0.147 0.000 1.145 42 W HN -0.022 nan 8.180 nan 0.000 0.509 43 M N 0.004 119.808 119.600 0.340 0.000 2.254 43 M HA -0.126 4.352 4.480 -0.003 0.000 0.265 43 M C 1.787 178.157 176.300 0.117 0.000 1.066 43 M CA 1.616 57.065 55.300 0.247 0.000 1.123 43 M CB -1.205 31.644 32.600 0.415 0.000 1.388 43 M HN 0.007 nan 8.290 nan 0.000 0.425 44 K N 0.511 120.992 120.400 0.135 0.000 2.025 44 K HA -0.040 4.279 4.320 -0.003 0.000 0.207 44 K C 2.163 178.733 176.600 -0.049 0.000 1.049 44 K CA 1.485 57.831 56.287 0.099 0.000 0.933 44 K CB -0.330 32.242 32.500 0.119 0.000 0.714 44 K HN 0.270 nan 8.250 nan 0.000 0.438 45 A N 1.168 123.908 122.820 -0.133 0.000 1.892 45 A HA -0.307 4.012 4.320 -0.003 0.000 0.218 45 A C 2.205 179.588 177.584 -0.334 0.000 1.188 45 A CA 1.996 53.886 52.037 -0.247 0.000 0.631 45 A CB -0.652 18.145 19.000 -0.337 0.000 0.822 45 A HN 0.281 nan 8.150 nan 0.000 0.447 46 Q N -0.358 119.153 119.800 -0.482 0.000 2.124 46 Q HA -0.012 4.326 4.340 -0.003 0.000 0.202 46 Q C 2.030 177.885 176.000 -0.242 0.000 0.977 46 Q CA 2.056 57.535 55.803 -0.541 0.000 0.850 46 Q CB -0.610 27.617 28.738 -0.851 0.000 0.901 46 Q HN 0.579 nan 8.270 nan 0.000 0.429 47 A N 0.281 123.056 122.820 -0.075 0.000 1.933 47 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 47 A C 1.908 179.468 177.584 -0.040 0.000 1.175 47 A CA 1.670 53.738 52.037 0.051 0.000 0.628 47 A CB -0.548 18.503 19.000 0.087 0.000 0.814 47 A HN 0.550 nan 8.150 nan 0.000 0.444 48 E N -0.698 119.442 120.200 -0.101 0.000 2.106 48 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 48 E C 2.025 178.551 176.600 -0.122 0.000 0.984 48 E CA 1.031 57.366 56.400 -0.108 0.000 0.806 48 E CB -0.118 29.515 29.700 -0.111 0.000 0.750 48 E HN 0.792 nan 8.360 nan 0.000 0.458 49 E N 0.789 120.883 120.200 -0.175 0.000 2.110 49 E HA -0.221 4.128 4.350 -0.003 0.000 0.193 49 E C 1.776 178.155 176.600 -0.368 0.000 0.988 49 E CA 0.868 57.118 56.400 -0.250 0.000 0.804 49 E CB 0.228 29.761 29.700 -0.279 0.000 0.745 49 E HN 0.162 nan 8.360 nan 0.000 0.458 50 E N 0.547 120.623 120.200 -0.207 0.000 2.072 50 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 50 E C 2.258 178.878 176.600 0.033 0.000 0.985 50 E CA 0.700 57.056 56.400 -0.073 0.000 0.801 50 E CB -0.280 29.515 29.700 0.158 0.000 0.750 50 E HN 0.438 nan 8.360 nan 0.000 0.452 51 I N 1.096 121.673 120.570 0.011 0.000 2.248 51 I HA -0.242 3.926 4.170 -0.003 0.000 0.248 51 I C 2.473 178.631 176.117 0.068 0.000 1.107 51 I CA 1.408 62.728 61.300 0.033 0.000 1.373 51 I CB -0.593 37.396 38.000 -0.019 0.000 1.055 51 I HN 0.129 nan 8.210 nan 0.000 0.418 52 G N -0.217 108.598 108.800 0.024 0.000 2.440 52 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.218 52 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.218 52 G C 1.378 176.435 174.900 0.262 0.000 1.154 52 G CA 0.931 46.074 45.100 0.073 0.000 0.767 52 G HN 0.481 nan 8.290 nan 0.000 0.552 53 H N 0.462 119.714 119.070 0.303 0.000 2.353 53 H HA 0.037 4.591 4.556 -0.003 0.000 0.300 53 H C 2.988 178.653 175.328 0.562 0.000 1.090 53 H CA 0.562 56.939 56.048 0.548 0.000 1.327 53 H CB 0.077 30.222 29.762 0.637 0.000 1.383 53 H HN 0.441 nan 8.280 nan 0.000 0.508 54 A N 1.128 124.226 122.820 0.463 0.000 1.972 54 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 54 A C 2.356 180.177 177.584 0.396 0.000 1.169 54 A CA 1.095 53.352 52.037 0.367 0.000 0.635 54 A CB -0.669 18.454 19.000 0.205 0.000 0.810 54 A HN 0.285 nan 8.150 nan 0.000 0.446 55 L N -1.325 120.071 121.223 0.289 0.000 2.093 55 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 55 L C 2.808 179.878 176.870 0.332 0.000 1.085 55 L CA 1.276 56.248 54.840 0.221 0.000 0.755 55 L CB -0.431 41.670 42.059 0.069 0.000 0.904 55 L HN 0.343 nan 8.230 nan 0.000 0.435 56 R N -0.755 119.962 120.500 0.363 0.000 2.105 56 R HA -0.170 4.169 4.340 -0.003 0.000 0.239 56 R C 2.231 178.812 176.300 0.469 0.000 1.135 56 R CA 1.574 57.881 56.100 0.345 0.000 0.967 56 R CB -0.335 30.126 30.300 0.270 0.000 0.861 56 R HN 0.194 nan 8.270 nan 0.000 0.442 57 F N -1.063 119.207 119.950 0.533 0.000 2.146 57 F HA -0.199 4.327 4.527 -0.003 0.000 0.298 57 F C 2.253 178.216 175.800 0.272 0.000 1.096 57 F CA 1.284 59.542 58.000 0.431 0.000 1.275 57 F CB -0.536 38.645 39.000 0.301 0.000 1.008 57 F HN 0.020 nan 8.300 nan 0.000 0.480 58 Y N 1.421 121.926 120.300 0.342 0.000 2.128 58 Y HA -0.296 4.253 4.550 -0.003 0.000 0.284 58 Y C 2.242 178.272 175.900 0.217 0.000 1.154 58 Y CA 1.870 60.113 58.100 0.238 0.000 1.149 58 Y CB -0.739 37.867 38.460 0.244 0.000 0.976 58 Y HN -0.052 nan 8.280 nan 0.000 0.505 59 N N -0.677 118.301 118.700 0.463 0.000 2.166 59 N HA -0.230 4.508 4.740 -0.003 0.000 0.186 59 N C 1.707 177.262 175.510 0.075 0.000 1.019 59 N CA 1.707 54.931 53.050 0.290 0.000 0.856 59 N CB -0.954 37.671 38.487 0.231 0.000 0.993 59 N HN 0.568 nan 8.380 nan 0.000 0.426 60 Y N 1.447 121.642 120.300 -0.175 0.000 2.184 60 Y HA 0.023 4.571 4.550 -0.003 0.000 0.290 60 Y C 2.172 177.861 175.900 -0.351 0.000 1.129 60 Y CA 1.052 58.882 58.100 -0.450 0.000 1.144 60 Y CB -0.442 37.258 38.460 -1.268 0.000 0.995 60 Y HN -0.070 nan 8.280 nan 0.000 0.513 61 I N -0.696 119.669 120.570 -0.341 0.000 2.145 61 I HA -0.426 3.742 4.170 -0.003 0.000 0.244 61 I C 1.900 177.672 176.117 -0.575 0.000 1.075 61 I CA 1.864 62.886 61.300 -0.463 0.000 1.332 61 I CB -0.631 37.129 38.000 -0.400 0.000 1.033 61 I HN 0.221 nan 8.210 nan 0.000 0.410 62 Y N 0.864 120.973 120.300 -0.317 0.000 2.200 62 Y HA -0.234 4.314 4.550 -0.003 0.000 0.290 62 Y C 2.353 178.102 175.900 -0.251 0.000 1.137 62 Y CA 1.276 59.210 58.100 -0.277 0.000 1.163 62 Y CB -0.632 37.663 38.460 -0.274 0.000 0.988 62 Y HN 0.206 nan 8.280 nan 0.000 0.518 63 D N -0.263 120.049 120.400 -0.147 0.000 2.221 63 D HA -0.133 4.505 4.640 -0.003 0.000 0.204 63 D C 1.354 177.486 176.300 -0.280 0.000 0.982 63 D CA 1.041 54.926 54.000 -0.192 0.000 0.857 63 D CB -0.099 40.574 40.800 -0.212 0.000 0.934 63 D HN 0.207 nan 8.370 nan 0.000 0.475 64 R N 0.522 120.758 120.500 -0.440 0.000 2.480 64 R HA 0.105 4.443 4.340 -0.003 0.000 0.277 64 R C 0.215 176.374 176.300 -0.237 0.000 1.008 64 R CA -0.360 55.513 56.100 -0.379 0.000 1.090 64 R CB -0.839 29.138 30.300 -0.539 0.000 1.234 64 R HN 0.031 nan 8.270 nan 0.000 0.549 65 N N -0.145 118.450 118.700 -0.174 0.000 2.708 65 N HA -0.168 4.570 4.740 -0.003 0.000 0.251 65 N C 0.307 175.734 175.510 -0.138 0.000 1.123 65 N CA 1.110 54.097 53.050 -0.105 0.000 0.739 65 N CB -0.606 37.837 38.487 -0.073 0.000 1.113 65 N HN 0.528 nan 8.380 nan 0.000 0.561 66 G N -0.361 108.290 108.800 -0.249 0.000 2.535 66 G HA2 0.537 4.496 3.960 -0.003 0.000 0.282 66 G HA3 0.537 4.496 3.960 -0.003 0.000 0.282 66 G C -0.357 174.300 174.900 -0.405 0.000 1.350 66 G CA -0.261 44.667 45.100 -0.287 0.000 1.039 66 G HN 0.365 nan 8.290 nan 0.000 0.509 67 R N -0.621 119.652 120.500 -0.379 0.000 2.507 67 R HA 0.393 4.731 4.340 -0.003 0.000 0.298 67 R C -0.817 175.294 176.300 -0.315 0.000 1.087 67 R CA -0.546 55.358 56.100 -0.328 0.000 0.917 67 R CB 0.852 31.090 30.300 -0.103 0.000 1.173 67 R HN 0.335 nan 8.270 nan 0.000 0.472 68 V N 3.800 123.446 119.914 -0.447 0.000 2.720 68 V HA 0.038 4.156 4.120 -0.003 0.000 0.307 68 V C 0.441 176.516 176.094 -0.032 0.000 1.071 68 V CA 0.671 62.857 62.300 -0.190 0.000 1.199 68 V CB 0.762 32.529 31.823 -0.093 0.000 0.900 68 V HN 0.763 nan 8.190 nan 0.000 0.494 69 E N 4.615 124.812 120.200 -0.006 0.000 2.224 69 E HA 0.530 4.879 4.350 -0.003 0.000 0.265 69 E C -1.386 175.238 176.600 0.039 0.000 0.878 69 E CA -0.768 55.645 56.400 0.021 0.000 0.759 69 E CB 1.397 31.100 29.700 0.004 0.000 1.164 69 E HN 0.608 nan 8.360 nan 0.000 0.414 70 L N 4.269 125.523 121.223 0.053 0.000 2.289 70 L HA 0.441 4.779 4.340 -0.003 0.000 0.285 70 L C -0.163 176.728 176.870 0.034 0.000 1.049 70 L CA -0.786 54.085 54.840 0.051 0.000 0.804 70 L CB 1.007 43.104 42.059 0.064 0.000 1.195 70 L HN 0.489 nan 8.230 nan 0.000 0.428 71 D N 1.203 121.620 120.400 0.029 0.000 2.384 71 D HA 0.218 4.857 4.640 -0.003 0.000 0.250 71 D C -0.239 176.076 176.300 0.025 0.000 1.029 71 D CA -0.604 53.410 54.000 0.022 0.000 0.990 71 D CB 1.314 42.124 40.800 0.016 0.000 1.175 71 D HN 0.574 nan 8.370 nan 0.000 0.532 72 E N -0.132 120.081 120.200 0.023 0.000 2.437 72 E HA 0.119 4.468 4.350 -0.003 0.000 0.263 72 E C -0.538 176.089 176.600 0.045 0.000 1.030 72 E CA 0.109 56.526 56.400 0.028 0.000 0.934 72 E CB 0.416 30.133 29.700 0.028 0.000 0.943 72 E HN 0.301 nan 8.360 nan 0.000 0.444 73 I N 3.760 124.364 120.570 0.057 0.000 2.330 73 I HA 0.251 4.419 4.170 -0.003 0.000 0.289 73 I C -1.920 174.322 176.117 0.208 0.000 1.001 73 I CA -2.500 58.876 61.300 0.126 0.000 1.193 73 I CB 1.235 39.262 38.000 0.046 0.000 1.345 73 I HN 0.548 nan 8.210 nan 0.000 0.461 74 P HA 0.038 nan 4.420 nan 0.000 0.271 74 P C -0.552 176.966 177.300 0.363 0.000 1.218 74 P CA -0.545 62.667 63.100 0.186 0.000 0.780 74 P CB 0.681 32.375 31.700 -0.009 0.000 0.901 75 K N 4.101 124.642 120.400 0.234 0.000 2.491 75 K HA 0.048 4.367 4.320 -0.003 0.000 0.279 75 K C -1.812 174.876 176.600 0.146 0.000 1.026 75 K CA -0.891 55.500 56.287 0.173 0.000 1.070 75 K CB -0.214 32.331 32.500 0.075 0.000 0.887 75 K HN 0.363 nan 8.250 nan 0.000 0.481 76 P HA 0.323 nan 4.420 nan 0.000 0.278 76 P C -2.686 174.549 177.300 -0.109 0.000 1.266 76 P CA -1.723 61.386 63.100 0.015 0.000 0.807 76 P CB -0.014 31.548 31.700 -0.231 0.000 1.094 77 P HA 0.145 nan 4.420 nan 0.000 0.269 77 P C 0.830 177.809 177.300 -0.535 0.000 1.209 77 P CA -0.065 62.780 63.100 -0.425 0.000 0.776 77 P CB 0.563 31.850 31.700 -0.689 0.000 0.876 78 K N 1.349 121.460 120.400 -0.481 0.000 2.243 78 K HA 0.009 4.327 4.320 -0.003 0.000 0.201 78 K C 0.364 176.716 176.600 -0.414 0.000 1.051 78 K CA 1.088 57.176 56.287 -0.332 0.000 0.970 78 K CB 0.412 32.784 32.500 -0.213 0.000 0.755 78 K HN 0.509 nan 8.250 nan 0.000 0.465 79 E N -1.201 118.474 120.200 -0.875 0.000 2.407 79 E HA 0.215 4.563 4.350 -0.003 0.000 0.279 79 E C -1.804 174.170 176.600 -1.043 0.000 1.012 79 E CA -0.806 55.214 56.400 -0.634 0.000 0.800 79 E CB 1.462 30.990 29.700 -0.287 0.000 1.276 79 E HN 0.027 nan 8.360 nan 0.000 0.452 80 W N 1.108 122.080 121.300 -0.547 0.000 3.127 80 W HA 0.211 4.869 4.660 -0.003 0.000 0.330 80 W C 0.520 176.920 176.519 -0.197 0.000 1.187 80 W CA -0.342 56.724 57.345 -0.466 0.000 1.198 80 W CB 1.653 30.660 29.460 -0.755 0.000 1.408 80 W HN 0.736 nan 8.180 nan 0.000 0.529 81 E N 1.084 121.344 120.200 0.099 0.000 2.204 81 E HA -0.122 4.226 4.350 -0.003 0.000 0.195 81 E C 0.635 177.331 176.600 0.159 0.000 0.990 81 E CA 1.350 57.812 56.400 0.104 0.000 0.821 81 E CB 0.267 30.010 29.700 0.072 0.000 0.750 81 E HN 0.312 nan 8.360 nan 0.000 0.477 82 S N -2.528 113.288 115.700 0.194 0.000 2.587 82 S HA 0.214 4.683 4.470 -0.003 0.000 0.269 82 S C -2.616 172.120 174.600 0.227 0.000 1.154 82 S CA -1.355 56.967 58.200 0.203 0.000 0.824 82 S CB 1.620 64.894 63.200 0.123 0.000 1.118 82 S HN -0.320 nan 8.310 nan 0.000 0.462 83 P HA -0.162 nan 4.420 nan 0.000 0.217 83 P C 1.677 179.139 177.300 0.270 0.000 1.158 83 P CA 0.988 64.258 63.100 0.284 0.000 0.887 83 P CB -0.018 31.714 31.700 0.053 0.000 0.792 84 L N -0.403 120.917 121.223 0.162 0.000 2.012 84 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 84 L C 2.092 179.065 176.870 0.172 0.000 1.073 84 L CA 2.113 57.044 54.840 0.152 0.000 0.748 84 L CB -1.298 40.821 42.059 0.101 0.000 0.891 84 L HN -0.253 nan 8.230 nan 0.000 0.431 85 K N -0.344 120.141 120.400 0.143 0.000 2.147 85 K HA -0.036 4.283 4.320 -0.003 0.000 0.205 85 K C 2.045 178.688 176.600 0.071 0.000 1.049 85 K CA 1.371 57.743 56.287 0.140 0.000 0.936 85 K CB -0.576 32.021 32.500 0.161 0.000 0.722 85 K HN 0.513 nan 8.250 nan 0.000 0.446 86 A N -0.597 122.180 122.820 -0.073 0.000 1.872 86 A HA -0.070 4.248 4.320 -0.003 0.000 0.214 86 A C 2.061 179.520 177.584 -0.208 0.000 1.187 86 A CA 1.127 52.834 52.037 -0.550 0.000 0.614 86 A CB -0.750 17.812 19.000 -0.730 0.000 0.826 86 A HN 0.275 nan 8.150 nan 0.000 0.442 87 F N 0.299 120.247 119.950 -0.002 0.000 2.171 87 F HA -0.133 4.392 4.527 -0.002 0.000 0.300 87 F C 2.440 178.305 175.800 0.108 0.000 1.090 87 F CA 1.718 59.757 58.000 0.065 0.000 1.293 87 F CB -0.141 38.886 39.000 0.044 0.000 1.013 87 F HN 0.303 nan 8.300 nan 0.000 0.486 88 E N -0.150 120.204 120.200 0.257 0.000 2.118 88 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 88 E C 2.279 179.022 176.600 0.239 0.000 0.992 88 E CA 1.043 57.598 56.400 0.258 0.000 0.804 88 E CB -0.247 29.576 29.700 0.205 0.000 0.741 88 E HN 0.422 nan 8.360 nan 0.000 0.458 89 A N 0.938 123.845 122.820 0.144 0.000 1.970 89 A HA 0.103 4.421 4.320 -0.003 0.000 0.216 89 A C 2.294 179.978 177.584 0.167 0.000 1.170 89 A CA 1.090 53.221 52.037 0.157 0.000 0.645 89 A CB -0.293 18.827 19.000 0.199 0.000 0.816 89 A HN 0.275 nan 8.150 nan 0.000 0.447 90 A N -0.991 121.894 122.820 0.107 0.000 1.858 90 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 90 A C 2.143 179.950 177.584 0.372 0.000 1.190 90 A CA 1.751 53.919 52.037 0.217 0.000 0.617 90 A CB -0.903 18.119 19.000 0.037 0.000 0.827 90 A HN 0.639 nan 8.150 nan 0.000 0.443 91 Y N 0.688 121.096 120.300 0.179 0.000 2.224 91 Y HA -0.179 4.369 4.550 -0.002 0.000 0.289 91 Y C 2.330 178.342 175.900 0.186 0.000 1.146 91 Y CA 1.854 60.067 58.100 0.188 0.000 1.182 91 Y CB -0.414 38.148 38.460 0.168 0.000 0.983 91 Y HN 0.575 nan 8.280 nan 0.000 0.524 92 E N -1.528 118.768 120.200 0.160 0.000 2.153 92 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 92 E C 1.948 178.633 176.600 0.141 0.000 0.988 92 E CA 1.337 57.775 56.400 0.063 0.000 0.811 92 E CB -0.350 29.414 29.700 0.108 0.000 0.746 92 E HN 0.684 nan 8.360 nan 0.000 0.466 93 H N 0.436 119.596 119.070 0.150 0.000 2.363 93 H HA -0.021 4.534 4.556 -0.003 0.000 0.301 93 H C 1.949 177.435 175.328 0.264 0.000 1.074 93 H CA 1.678 57.856 56.048 0.217 0.000 1.354 93 H CB 0.239 30.105 29.762 0.175 0.000 1.397 93 H HN 0.088 nan 8.280 nan 0.000 0.516 94 E N 0.982 121.336 120.200 0.256 0.000 2.085 94 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 94 E C 2.112 178.719 176.600 0.012 0.000 0.994 94 E CA 0.978 57.477 56.400 0.166 0.000 0.801 94 E CB -0.107 29.755 29.700 0.269 0.000 0.743 94 E HN 0.531 nan 8.360 nan 0.000 0.453 95 K N -0.040 120.341 120.400 -0.033 0.000 2.063 95 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 95 K C 2.079 178.650 176.600 -0.048 0.000 1.048 95 K CA 1.262 57.502 56.287 -0.079 0.000 0.928 95 K CB -0.338 32.077 32.500 -0.142 0.000 0.713 95 K HN 0.070 nan 8.250 nan 0.000 0.442 96 F N 1.787 121.640 119.950 -0.161 0.000 2.134 96 F HA -0.198 4.327 4.527 -0.003 0.000 0.299 96 F C 1.812 177.477 175.800 -0.224 0.000 1.097 96 F CA 1.145 59.040 58.000 -0.175 0.000 1.264 96 F CB -0.081 38.811 39.000 -0.180 0.000 1.001 96 F HN -0.111 nan 8.300 nan 0.000 0.479 97 I N 0.055 120.369 120.570 -0.427 0.000 2.179 97 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 97 I C 2.516 178.367 176.117 -0.444 0.000 1.088 97 I CA 1.543 62.558 61.300 -0.475 0.000 1.357 97 I CB -1.594 36.280 38.000 -0.211 0.000 1.051 97 I HN 0.147 nan 8.210 nan 0.000 0.409 98 S N 0.458 115.934 115.700 -0.374 0.000 2.374 98 S HA -0.239 4.229 4.470 -0.003 0.000 0.227 98 S C 2.024 176.074 174.600 -0.917 0.000 1.037 98 S CA 1.393 59.242 58.200 -0.584 0.000 1.024 98 S CB -0.242 62.700 63.200 -0.430 0.000 0.861 98 S HN 0.373 nan 8.310 nan 0.000 0.456 99 K N 0.931 121.009 120.400 -0.536 0.000 2.026 99 K HA -0.042 4.277 4.320 -0.003 0.000 0.208 99 K C 2.410 178.801 176.600 -0.349 0.000 1.048 99 K CA 1.325 57.417 56.287 -0.325 0.000 0.929 99 K CB -0.288 32.120 32.500 -0.153 0.000 0.713 99 K HN 0.201 nan 8.250 nan 0.000 0.439 100 S N 0.940 116.348 115.700 -0.487 0.000 2.383 100 S HA -0.120 4.349 4.470 -0.003 0.000 0.229 100 S C 1.842 176.268 174.600 -0.290 0.000 1.030 100 S CA 1.011 58.956 58.200 -0.426 0.000 1.002 100 S CB -0.119 62.720 63.200 -0.603 0.000 0.829 100 S HN 0.241 nan 8.310 nan 0.000 0.467 101 I N 0.235 120.600 120.570 -0.342 0.000 2.233 101 I HA -0.105 4.063 4.170 -0.003 0.000 0.243 101 I C 2.000 178.062 176.117 -0.091 0.000 1.093 101 I CA 1.321 62.486 61.300 -0.224 0.000 1.380 101 I CB -1.435 36.412 38.000 -0.254 0.000 1.067 101 I HN 0.293 nan 8.210 nan 0.000 0.413 102 Y N 1.766 122.024 120.300 -0.069 0.000 2.151 102 Y HA -0.224 4.325 4.550 -0.003 0.000 0.284 102 Y C 2.637 178.509 175.900 -0.047 0.000 1.166 102 Y CA 0.931 59.001 58.100 -0.050 0.000 1.163 102 Y CB -1.261 37.170 38.460 -0.048 0.000 0.974 102 Y HN 0.314 nan 8.280 nan 0.000 0.511 103 E N -0.107 120.140 120.200 0.077 0.000 2.077 103 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 103 E C 2.263 178.876 176.600 0.021 0.000 0.989 103 E CA 1.104 57.523 56.400 0.031 0.000 0.800 103 E CB -0.424 29.269 29.700 -0.011 0.000 0.746 103 E HN 0.392 nan 8.360 nan 0.000 0.452 104 L N 0.354 121.583 121.223 0.009 0.000 2.083 104 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 104 L C 2.481 179.378 176.870 0.045 0.000 1.083 104 L CA 0.900 55.758 54.840 0.031 0.000 0.752 104 L CB -0.320 41.767 42.059 0.047 0.000 0.899 104 L HN 0.170 nan 8.230 nan 0.000 0.433 105 A N -0.220 122.632 122.820 0.054 0.000 1.902 105 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 105 A C 2.479 180.078 177.584 0.026 0.000 1.181 105 A CA 1.778 53.845 52.037 0.051 0.000 0.623 105 A CB -0.736 18.314 19.000 0.082 0.000 0.818 105 A HN 0.438 nan 8.150 nan 0.000 0.443 106 A N -0.615 122.223 122.820 0.030 0.000 1.902 106 A HA -0.021 4.297 4.320 -0.003 0.000 0.217 106 A C 2.145 179.728 177.584 -0.002 0.000 1.181 106 A CA 1.756 53.798 52.037 0.009 0.000 0.623 106 A CB -0.628 18.381 19.000 0.015 0.000 0.818 106 A HN 0.674 nan 8.150 nan 0.000 0.443 107 L N -0.118 121.109 121.223 0.008 0.000 2.017 107 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 107 L C 2.708 179.574 176.870 -0.006 0.000 1.073 107 L CA 2.251 57.093 54.840 0.003 0.000 0.745 107 L CB -0.995 41.071 42.059 0.013 0.000 0.894 107 L HN 0.357 nan 8.230 nan 0.000 0.432 108 A N -0.792 122.030 122.820 0.003 0.000 1.927 108 A HA -0.311 4.008 4.320 -0.003 0.000 0.220 108 A C 2.228 179.766 177.584 -0.076 0.000 1.185 108 A CA 2.256 54.284 52.037 -0.015 0.000 0.639 108 A CB -0.778 18.227 19.000 0.008 0.000 0.820 108 A HN 0.645 nan 8.150 nan 0.000 0.451 109 E N -1.147 119.009 120.200 -0.073 0.000 2.072 109 E HA -0.174 4.174 4.350 -0.003 0.000 0.191 109 E C 2.140 178.678 176.600 -0.104 0.000 0.985 109 E CA 0.946 57.278 56.400 -0.114 0.000 0.801 109 E CB -0.119 29.539 29.700 -0.071 0.000 0.750 109 E HN 0.719 nan 8.360 nan 0.000 0.452 110 E N 0.814 120.978 120.200 -0.059 0.000 2.204 110 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 110 E C 1.197 177.769 176.600 -0.046 0.000 0.989 110 E CA 0.849 57.223 56.400 -0.044 0.000 0.824 110 E CB 0.170 29.856 29.700 -0.024 0.000 0.756 110 E HN 0.309 nan 8.360 nan 0.000 0.477 111 E N 0.119 120.288 120.200 -0.052 0.000 2.479 111 E HA 0.001 4.350 4.350 -0.003 0.000 0.193 111 E C -0.110 176.452 176.600 -0.064 0.000 1.049 111 E CA -0.060 56.317 56.400 -0.040 0.000 0.870 111 E CB 0.233 29.922 29.700 -0.017 0.000 0.944 111 E HN 0.090 nan 8.360 nan 0.000 0.492 112 K N 1.613 121.929 120.400 -0.140 0.000 3.071 112 K HA -0.160 4.159 4.320 -0.003 0.000 0.265 112 K C -0.476 176.001 176.600 -0.204 0.000 1.060 112 K CA 0.668 56.809 56.287 -0.244 0.000 0.767 112 K CB -0.891 31.565 32.500 -0.074 0.000 1.241 112 K HN 0.075 nan 8.250 nan 0.000 0.486 113 D N 0.087 120.386 120.400 -0.168 0.000 2.524 113 D HA 0.104 4.743 4.640 -0.003 0.000 0.222 113 D C 0.552 176.826 176.300 -0.044 0.000 1.142 113 D CA -0.355 53.628 54.000 -0.028 0.000 0.973 113 D CB 0.099 40.910 40.800 0.019 0.000 1.025 113 D HN 0.171 nan 8.370 nan 0.000 0.519 114 Y N 1.225 121.562 120.300 0.061 0.000 2.224 114 Y HA -0.213 4.335 4.550 -0.003 0.000 0.289 114 Y C 2.598 178.549 175.900 0.084 0.000 1.146 114 Y CA 1.055 59.192 58.100 0.062 0.000 1.182 114 Y CB -0.034 38.455 38.460 0.049 0.000 0.983 114 Y HN 0.302 nan 8.280 nan 0.000 0.524 115 S N -0.739 115.111 115.700 0.250 0.000 2.348 115 S HA -0.186 4.283 4.470 -0.003 0.000 0.221 115 S C 2.075 176.806 174.600 0.219 0.000 1.033 115 S CA 1.835 60.182 58.200 0.246 0.000 1.010 115 S CB -0.784 62.574 63.200 0.263 0.000 0.891 115 S HN 0.468 nan 8.310 nan 0.000 0.442 116 T N 1.968 116.653 114.554 0.219 0.000 2.788 116 T HA -0.111 4.237 4.350 -0.003 0.000 0.268 116 T C 1.884 176.632 174.700 0.081 0.000 1.044 116 T CA 1.552 63.706 62.100 0.091 0.000 1.139 116 T CB -0.258 68.708 68.868 0.164 0.000 0.867 116 T HN 0.237 nan 8.240 nan 0.000 0.454 117 R N 1.736 122.280 120.500 0.073 0.000 2.120 117 R HA 0.089 4.428 4.340 -0.003 0.000 0.234 117 R C 2.243 178.585 176.300 0.069 0.000 1.123 117 R CA 1.548 57.678 56.100 0.051 0.000 0.975 117 R CB -0.757 29.549 30.300 0.010 0.000 0.866 117 R HN 0.362 nan 8.270 nan 0.000 0.446 118 A N -0.390 122.494 122.820 0.106 0.000 1.930 118 A HA -0.026 4.293 4.320 -0.003 0.000 0.215 118 A C 1.976 179.621 177.584 0.102 0.000 1.176 118 A CA 0.902 53.004 52.037 0.109 0.000 0.632 118 A CB -0.773 18.310 19.000 0.137 0.000 0.819 118 A HN 0.463 nan 8.150 nan 0.000 0.445 119 F N 1.228 121.096 119.950 -0.138 0.000 2.065 119 F HA -0.216 4.310 4.527 -0.003 0.000 0.298 119 F C 1.727 177.483 175.800 -0.074 0.000 1.112 119 F CA 1.904 59.752 58.000 -0.254 0.000 1.212 119 F CB -0.612 37.913 39.000 -0.793 0.000 0.975 119 F HN 0.140 nan 8.300 nan 0.000 0.476 120 L N 0.256 121.336 121.223 -0.239 0.000 2.265 120 L HA -0.180 4.158 4.340 -0.003 0.000 0.215 120 L C 2.408 179.247 176.870 -0.053 0.000 1.117 120 L CA 0.963 55.679 54.840 -0.206 0.000 0.782 120 L CB -0.798 41.223 42.059 -0.063 0.000 0.914 120 L HN 0.166 nan 8.230 nan 0.000 0.441 121 E N -0.520 119.670 120.200 -0.017 0.000 2.118 121 E HA -0.280 4.068 4.350 -0.003 0.000 0.195 121 E C 1.832 178.409 176.600 -0.039 0.000 0.992 121 E CA 1.471 57.869 56.400 -0.003 0.000 0.804 121 E CB -0.265 29.444 29.700 0.015 0.000 0.741 121 E HN 0.631 nan 8.360 nan 0.000 0.458 122 W N 0.463 121.613 121.300 -0.250 0.000 2.358 122 W HA -0.198 4.460 4.660 -0.003 0.000 0.303 122 W C 1.870 178.138 176.519 -0.418 0.000 1.208 122 W CA 1.394 58.527 57.345 -0.353 0.000 1.274 122 W CB -0.422 28.738 29.460 -0.500 0.000 1.138 122 W HN -0.040 nan 8.180 nan 0.000 0.515 123 F N -0.130 119.763 119.950 -0.095 0.000 2.259 123 F HA -0.091 4.435 4.527 -0.003 0.000 0.298 123 F C 2.208 177.863 175.800 -0.241 0.000 1.088 123 F CA 1.315 59.202 58.000 -0.188 0.000 1.358 123 F CB -0.812 38.108 39.000 -0.134 0.000 1.040 123 F HN -0.199 nan 8.300 nan 0.000 0.505 124 I N -0.018 120.549 120.570 -0.006 0.000 2.226 124 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 124 I C 1.981 178.055 176.117 -0.073 0.000 1.100 124 I CA 1.121 62.429 61.300 0.015 0.000 1.374 124 I CB -0.384 37.659 38.000 0.070 0.000 1.057 124 I HN 0.136 nan 8.210 nan 0.000 0.413 125 N N 0.351 118.933 118.700 -0.196 0.000 2.216 125 N HA -0.184 4.554 4.740 -0.003 0.000 0.183 125 N C 1.789 177.091 175.510 -0.346 0.000 1.017 125 N CA 0.945 53.844 53.050 -0.251 0.000 0.861 125 N CB -0.241 38.061 38.487 -0.308 0.000 0.986 125 N HN 0.296 nan 8.380 nan 0.000 0.428 126 E N 1.510 121.365 120.200 -0.575 0.000 2.058 126 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 126 E C 1.678 178.134 176.600 -0.240 0.000 0.997 126 E CA 1.367 57.412 56.400 -0.591 0.000 0.801 126 E CB -0.131 28.961 29.700 -1.013 0.000 0.746 126 E HN 0.183 nan 8.360 nan 0.000 0.450 127 Q N -0.077 119.636 119.800 -0.145 0.000 2.167 127 Q HA -0.068 4.271 4.340 -0.003 0.000 0.202 127 Q C 2.369 178.369 176.000 0.000 0.000 0.970 127 Q CA 1.094 56.875 55.803 -0.037 0.000 0.855 127 Q CB -0.396 28.313 28.738 -0.047 0.000 0.911 127 Q HN 0.274 nan 8.270 nan 0.000 0.438 128 V N 1.794 121.697 119.914 -0.019 0.000 2.252 128 V HA -0.267 3.852 4.120 -0.003 0.000 0.249 128 V C 2.495 178.601 176.094 0.020 0.000 1.056 128 V CA 2.192 64.500 62.300 0.013 0.000 1.022 128 V CB -0.556 31.261 31.823 -0.010 0.000 0.641 128 V HN 0.418 nan 8.190 nan 0.000 0.445 129 E N -0.145 120.040 120.200 -0.025 0.000 2.058 129 E HA -0.250 4.099 4.350 -0.003 0.000 0.194 129 E C 2.220 178.850 176.600 0.049 0.000 0.997 129 E CA 1.565 57.961 56.400 -0.007 0.000 0.801 129 E CB -0.127 29.538 29.700 -0.059 0.000 0.746 129 E HN 0.611 nan 8.360 nan 0.000 0.450 130 E N 0.932 121.169 120.200 0.063 0.000 2.021 130 E HA -0.216 4.132 4.350 -0.003 0.000 0.200 130 E C 2.099 178.809 176.600 0.185 0.000 1.015 130 E CA 1.254 57.732 56.400 0.130 0.000 0.824 130 E CB -0.456 29.337 29.700 0.154 0.000 0.762 130 E HN 0.439 nan 8.360 nan 0.000 0.454 131 E N 0.631 120.947 120.200 0.194 0.000 2.065 131 E HA -0.243 4.105 4.350 -0.003 0.000 0.201 131 E C 2.041 178.792 176.600 0.251 0.000 1.016 131 E CA 1.397 57.976 56.400 0.298 0.000 0.818 131 E CB -0.226 29.636 29.700 0.271 0.000 0.749 131 E HN 0.258 nan 8.360 nan 0.000 0.453 132 A N 1.205 124.116 122.820 0.152 0.000 1.940 132 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 132 A C 2.311 179.938 177.584 0.073 0.000 1.176 132 A CA 2.107 54.198 52.037 0.089 0.000 0.631 132 A CB -0.630 18.404 19.000 0.057 0.000 0.814 132 A HN 0.350 nan 8.150 nan 0.000 0.446 133 S N -0.807 114.965 115.700 0.119 0.000 2.406 133 S HA -0.057 4.411 4.470 -0.003 0.000 0.228 133 S C 1.737 176.450 174.600 0.188 0.000 1.020 133 S CA 1.267 59.557 58.200 0.151 0.000 0.965 133 S CB -0.547 62.767 63.200 0.190 0.000 0.798 133 S HN 0.222 nan 8.310 nan 0.000 0.488 134 V N 1.926 121.971 119.914 0.218 0.000 2.453 134 V HA -0.034 4.084 4.120 -0.003 0.000 0.247 134 V C 2.907 179.014 176.094 0.021 0.000 1.048 134 V CA 1.573 64.010 62.300 0.229 0.000 1.049 134 V CB -0.604 31.396 31.823 0.294 0.000 0.672 134 V HN 0.422 nan 8.190 nan 0.000 0.457 135 K N 0.620 120.921 120.400 -0.165 0.000 2.097 135 K HA -0.199 4.119 4.320 -0.003 0.000 0.205 135 K C 2.236 178.714 176.600 -0.204 0.000 1.050 135 K CA 1.617 57.674 56.287 -0.383 0.000 0.938 135 K CB -0.201 32.060 32.500 -0.397 0.000 0.718 135 K HN 0.494 nan 8.250 nan 0.000 0.442 136 K N 0.725 121.049 120.400 -0.125 0.000 2.057 136 K HA -0.109 4.209 4.320 -0.003 0.000 0.207 136 K C 2.133 178.618 176.600 -0.191 0.000 1.049 136 K CA 1.213 57.422 56.287 -0.130 0.000 0.931 136 K CB -0.122 32.323 32.500 -0.091 0.000 0.714 136 K HN 0.032 nan 8.250 nan 0.000 0.440 137 I N 1.548 121.973 120.570 -0.242 0.000 2.202 137 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 137 I C 2.479 178.356 176.117 -0.400 0.000 1.091 137 I CA 0.856 61.894 61.300 -0.437 0.000 1.368 137 I CB -0.275 37.258 38.000 -0.779 0.000 1.058 137 I HN 0.269 nan 8.210 nan 0.000 0.410 138 L N 0.666 121.743 121.223 -0.243 0.000 2.081 138 L HA -0.299 4.039 4.340 -0.003 0.000 0.212 138 L C 2.006 178.817 176.870 -0.098 0.000 1.080 138 L CA 1.906 56.675 54.840 -0.118 0.000 0.754 138 L CB -0.424 41.603 42.059 -0.054 0.000 0.893 138 L HN 0.258 nan 8.230 nan 0.000 0.433 139 D N 0.077 120.407 120.400 -0.117 0.000 2.117 139 D HA -0.169 4.469 4.640 -0.003 0.000 0.198 139 D C 2.194 178.477 176.300 -0.029 0.000 0.982 139 D CA 1.249 55.211 54.000 -0.062 0.000 0.828 139 D CB -0.033 40.721 40.800 -0.077 0.000 0.967 139 D HN 0.368 nan 8.370 nan 0.000 0.464 140 K N 0.217 120.558 120.400 -0.098 0.000 2.103 140 K HA -0.083 4.235 4.320 -0.003 0.000 0.207 140 K C 2.222 178.859 176.600 0.062 0.000 1.048 140 K CA 0.609 56.861 56.287 -0.057 0.000 0.930 140 K CB -0.100 32.305 32.500 -0.158 0.000 0.716 140 K HN 0.132 nan 8.250 nan 0.000 0.444 141 L N 0.802 122.013 121.223 -0.019 0.000 2.093 141 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 141 L C 2.201 179.107 176.870 0.061 0.000 1.085 141 L CA 1.313 56.164 54.840 0.019 0.000 0.755 141 L CB -0.277 41.765 42.059 -0.029 0.000 0.904 141 L HN 0.107 nan 8.230 nan 0.000 0.435 142 K N -0.330 120.110 120.400 0.066 0.000 2.057 142 K HA -0.221 4.097 4.320 -0.003 0.000 0.207 142 K C 2.048 178.708 176.600 0.100 0.000 1.049 142 K CA 1.664 57.996 56.287 0.074 0.000 0.931 142 K CB -0.338 32.204 32.500 0.071 0.000 0.714 142 K HN 0.130 nan 8.250 nan 0.000 0.440 143 F N 1.112 121.050 119.950 -0.021 0.000 2.333 143 F HA -0.126 4.399 4.527 -0.002 0.000 0.300 143 F C 1.389 177.183 175.800 -0.011 0.000 1.083 143 F CA 1.009 58.998 58.000 -0.018 0.000 1.395 143 F CB 0.092 39.075 39.000 -0.028 0.000 1.056 143 F HN -0.094 nan 8.300 nan 0.000 0.529 144 A N 0.711 123.575 122.820 0.073 0.000 2.577 144 A HA 0.154 4.472 4.320 -0.003 0.000 0.280 144 A C 0.703 178.269 177.584 -0.030 0.000 1.331 144 A CA -0.520 51.514 52.037 -0.005 0.000 0.935 144 A CB -0.684 18.382 19.000 0.110 0.000 1.082 144 A HN 0.244 nan 8.150 nan 0.000 0.525 145 K N 1.089 121.459 120.400 -0.051 0.000 2.550 145 K HA -0.016 4.302 4.320 -0.003 0.000 0.280 145 K C 0.044 176.621 176.600 -0.038 0.000 0.987 145 K CA 0.812 57.081 56.287 -0.029 0.000 1.048 145 K CB 0.144 32.624 32.500 -0.032 0.000 0.879 145 K HN 0.519 nan 8.250 nan 0.000 0.491 146 D N 0.641 121.031 120.400 -0.016 0.000 4.542 146 D HA -0.304 4.334 4.640 -0.003 0.000 0.206 146 D C -0.236 176.056 176.300 -0.014 0.000 0.668 146 D CA 1.861 55.852 54.000 -0.015 0.000 1.597 146 D CB -1.278 39.507 40.800 -0.026 0.000 0.989 146 D HN 0.719 nan 8.370 nan 0.000 0.426 147 S N 3.022 118.704 115.700 -0.030 0.000 4.001 147 S HA -0.103 4.365 4.470 -0.003 0.000 0.457 147 S C -1.663 172.943 174.600 0.011 0.000 0.787 147 S CA 0.248 58.434 58.200 -0.022 0.000 1.758 147 S CB 0.483 63.654 63.200 -0.047 0.000 1.159 147 S HN 0.093 nan 8.310 nan 0.000 0.562 148 P HA -0.159 nan 4.420 nan 0.000 0.218 148 P C 1.738 179.090 177.300 0.086 0.000 1.149 148 P CA 0.970 64.099 63.100 0.048 0.000 0.817 148 P CB 0.018 31.732 31.700 0.023 0.000 0.785 149 Q N -0.208 119.617 119.800 0.041 0.000 2.124 149 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 149 Q C 2.067 178.153 176.000 0.144 0.000 0.977 149 Q CA 1.484 57.319 55.803 0.053 0.000 0.850 149 Q CB -1.351 27.379 28.738 -0.013 0.000 0.901 149 Q HN 0.334 nan 8.270 nan 0.000 0.429 150 I N 0.586 121.222 120.570 0.109 0.000 2.286 150 I HA -0.212 3.956 4.170 -0.003 0.000 0.245 150 I C 2.382 178.597 176.117 0.163 0.000 1.104 150 I CA 0.480 61.863 61.300 0.138 0.000 1.397 150 I CB -0.295 37.781 38.000 0.127 0.000 1.072 150 I HN 0.076 nan 8.210 nan 0.000 0.417 151 L N 0.583 121.897 121.223 0.151 0.000 2.042 151 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 151 L C 2.364 179.363 176.870 0.216 0.000 1.076 151 L CA 1.866 56.801 54.840 0.159 0.000 0.749 151 L CB -0.609 41.504 42.059 0.089 0.000 0.893 151 L HN 0.167 nan 8.230 nan 0.000 0.432 152 F N -0.717 119.273 119.950 0.068 0.000 2.146 152 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 152 F C 2.258 178.096 175.800 0.064 0.000 1.096 152 F CA 1.841 59.880 58.000 0.065 0.000 1.275 152 F CB -0.110 38.912 39.000 0.037 0.000 1.008 152 F HN 0.041 nan 8.300 nan 0.000 0.480 153 M N -0.320 119.434 119.600 0.257 0.000 2.175 153 M HA -0.198 4.280 4.480 -0.003 0.000 0.264 153 M C 2.233 178.532 176.300 -0.002 0.000 1.063 153 M CA 1.337 56.710 55.300 0.121 0.000 1.119 153 M CB -0.473 32.212 32.600 0.143 0.000 1.377 153 M HN 0.250 nan 8.290 nan 0.000 0.415 154 L N 0.067 121.304 121.223 0.023 0.000 1.970 154 L HA -0.293 4.045 4.340 -0.003 0.000 0.212 154 L C 2.097 178.845 176.870 -0.204 0.000 1.071 154 L CA 1.920 56.712 54.840 -0.080 0.000 0.751 154 L CB -0.680 41.389 42.059 0.017 0.000 0.889 154 L HN 0.329 nan 8.230 nan 0.000 0.432 155 D N 0.050 120.443 120.400 -0.012 0.000 2.204 155 D HA -0.317 4.321 4.640 -0.003 0.000 0.189 155 D C 2.179 178.350 176.300 -0.214 0.000 1.006 155 D CA 2.020 55.979 54.000 -0.069 0.000 0.855 155 D CB -0.001 40.836 40.800 0.062 0.000 0.946 155 D HN 0.060 nan 8.370 nan 0.000 0.448 156 K N -0.097 120.169 120.400 -0.223 0.000 2.044 156 K HA -0.252 4.066 4.320 -0.003 0.000 0.210 156 K C 2.255 178.766 176.600 -0.148 0.000 1.049 156 K CA 1.709 57.881 56.287 -0.191 0.000 0.927 156 K CB -0.188 32.203 32.500 -0.181 0.000 0.713 156 K HN 0.245 nan 8.250 nan 0.000 0.443 157 E N 0.447 120.554 120.200 -0.155 0.000 2.049 157 E HA -0.206 4.142 4.350 -0.003 0.000 0.198 157 E C 2.040 178.546 176.600 -0.158 0.000 1.007 157 E CA 1.509 57.824 56.400 -0.142 0.000 0.809 157 E CB -0.067 29.538 29.700 -0.159 0.000 0.749 157 E HN 0.272 nan 8.360 nan 0.000 0.450 158 L N 0.804 121.867 121.223 -0.266 0.000 2.187 158 L HA -0.183 4.156 4.340 -0.003 0.000 0.213 158 L C 2.573 179.400 176.870 -0.072 0.000 1.100 158 L CA 1.247 55.943 54.840 -0.239 0.000 0.765 158 L CB -0.623 41.064 42.059 -0.620 0.000 0.904 158 L HN 0.254 nan 8.230 nan 0.000 0.437 159 S N 0.010 115.649 115.700 -0.103 0.000 2.500 159 S HA -0.103 4.366 4.470 -0.003 0.000 0.239 159 S C 2.041 176.627 174.600 -0.023 0.000 0.989 159 S CA 0.696 58.868 58.200 -0.046 0.000 0.951 159 S CB -0.246 62.918 63.200 -0.060 0.000 0.759 159 S HN 0.364 nan 8.310 nan 0.000 0.523 160 A N 1.580 124.385 122.820 -0.025 0.000 2.070 160 A HA 0.052 4.370 4.320 -0.003 0.000 0.220 160 A C 1.588 179.167 177.584 -0.008 0.000 1.159 160 A CA 0.590 52.617 52.037 -0.017 0.000 0.656 160 A CB -0.437 18.551 19.000 -0.020 0.000 0.800 160 A HN 0.552 nan 8.150 nan 0.000 0.453 161 R N 0.491 121.000 120.500 0.015 0.000 2.235 161 R HA 0.501 4.839 4.340 -0.003 0.000 0.338 161 R C -0.824 175.448 176.300 -0.048 0.000 1.087 161 R CA 0.197 56.283 56.100 -0.023 0.000 0.948 161 R CB 0.171 30.453 30.300 -0.030 0.000 1.099 161 R HN 0.272 nan 8.270 nan 0.000 0.483 162 A N 6.161 128.948 122.820 -0.054 0.000 2.330 162 A HA 0.589 4.907 4.320 -0.003 0.000 0.327 162 A C -2.391 175.156 177.584 -0.061 0.000 1.155 162 A CA -1.819 50.194 52.037 -0.041 0.000 0.803 162 A CB 1.079 20.065 19.000 -0.023 0.000 1.208 162 A HN 0.576 nan 8.150 nan 0.000 0.477 163 P HA 0.226 nan 4.420 nan 0.000 0.271 163 P C -0.576 176.695 177.300 -0.049 0.000 1.218 163 P CA -0.008 63.054 63.100 -0.063 0.000 0.780 163 P CB 0.709 32.386 31.700 -0.039 0.000 0.901 164 K N 1.583 121.949 120.400 -0.057 0.000 2.814 164 K HA 0.177 4.495 4.320 -0.003 0.000 0.213 164 K C 0.484 177.060 176.600 -0.040 0.000 1.113 164 K CA -0.134 56.125 56.287 -0.045 0.000 1.145 164 K CB 0.049 32.520 32.500 -0.049 0.000 0.948 164 K HN 0.236 nan 8.250 nan 0.000 0.464 165 L N 0.118 121.319 121.223 -0.037 0.000 2.658 165 L HA 0.268 4.607 4.340 -0.003 0.000 0.201 165 L C -2.008 174.848 176.870 -0.023 0.000 1.050 165 L CA -0.192 54.627 54.840 -0.036 0.000 0.893 165 L CB -0.028 42.000 42.059 -0.051 0.000 1.503 165 L HN -0.072 nan 8.230 nan 0.000 0.485 166 P HA 0.345 nan 4.420 nan 0.000 0.242 166 P C -0.127 177.171 177.300 -0.004 0.000 1.116 166 P CA 1.363 64.462 63.100 -0.002 0.000 0.954 166 P CB -0.765 30.941 31.700 0.009 0.000 0.908 167 G N 0.000 108.797 108.800 -0.005 0.000 5.446 167 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 167 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925