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 2rmb_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 2.006 121.938 119.914 0.029 0.000 2.715 2 V HA 0.268 nan 4.120 nan 0.000 0.310 2 V C -1.027 175.093 176.094 0.042 0.000 1.054 2 V CA -0.662 61.659 62.300 0.034 0.000 0.928 2 V CB 1.788 33.628 31.823 0.028 0.000 1.007 2 V HN -0.026 8.181 8.190 0.027 0.000 0.437 3 N N 4.594 123.327 118.700 0.054 0.000 2.452 3 N HA 0.204 nan 4.740 nan 0.000 0.266 3 N C -1.927 173.607 175.510 0.040 0.000 1.175 3 N CA -1.587 51.499 53.050 0.059 0.000 0.945 3 N CB 0.531 39.071 38.487 0.088 0.000 1.063 3 N HN 0.081 8.495 8.380 0.057 0.000 0.472 4 P HA 0.008 nan 4.420 nan 0.000 0.271 4 P C -1.292 176.030 177.300 0.036 0.000 1.218 4 P CA -0.482 62.640 63.100 0.037 0.000 0.780 4 P CB 0.855 32.580 31.700 0.042 0.000 0.901 5 T N 1.807 116.392 114.554 0.052 0.000 2.797 5 T HA 0.541 nan 4.350 nan 0.000 0.279 5 T C -1.205 173.562 174.700 0.111 0.000 0.991 5 T CA -0.423 61.717 62.100 0.067 0.000 0.979 5 T CB 1.721 70.624 68.868 0.058 0.000 0.943 5 T HN -0.167 7.991 8.240 0.055 0.116 0.444 6 V N -0.007 119.997 119.914 0.150 0.000 3.019 6 V HA 1.200 nan 4.120 nan 0.000 0.317 6 V C -2.055 174.162 176.094 0.206 0.000 1.094 6 V CA -3.684 58.705 62.300 0.148 0.000 1.000 6 V CB 2.616 34.520 31.823 0.135 0.000 1.060 6 V HN 0.446 8.737 8.190 0.168 0.000 0.443 7 F N -2.662 117.388 119.950 0.167 0.000 2.588 7 F HA 1.008 nan 4.527 nan 0.000 0.314 7 F C -2.426 173.601 175.800 0.379 0.000 1.069 7 F CA -3.349 54.730 58.000 0.132 0.000 0.931 7 F CB 3.429 42.470 39.000 0.068 0.000 1.260 7 F HN 0.560 8.679 8.300 -0.301 0.000 0.465 8 F N -0.563 119.538 119.950 0.250 0.000 2.507 8 F HA 0.534 nan 4.527 nan 0.000 0.325 8 F C -1.387 174.593 175.800 0.300 0.000 1.116 8 F CA -3.047 55.092 58.000 0.232 0.000 0.930 8 F CB 2.980 42.191 39.000 0.351 0.000 1.146 8 F HN 0.599 9.130 8.300 0.385 0.000 0.447 9 D N 3.964 124.630 120.400 0.444 0.000 2.392 9 D HA 0.529 nan 4.640 nan 0.000 0.228 9 D C -1.207 175.218 176.300 0.208 0.000 1.074 9 D CA -0.372 53.807 54.000 0.299 0.000 0.838 9 D CB 1.618 42.578 40.800 0.266 0.000 1.067 9 D HN 0.727 9.322 8.370 0.375 0.000 0.511 10 I N 3.527 124.204 120.570 0.178 0.000 2.365 10 I HA 0.515 nan 4.170 nan 0.000 0.291 10 I C -1.785 174.373 176.117 0.068 0.000 1.004 10 I CA -1.719 59.661 61.300 0.134 0.000 1.311 10 I CB 0.254 38.323 38.000 0.115 0.000 1.401 10 I HN 0.753 9.063 8.210 0.167 0.000 0.491 11 A N 7.061 129.907 122.820 0.043 0.000 2.365 11 A HA 0.753 nan 4.320 nan 0.000 0.318 11 A C -2.114 175.437 177.584 -0.054 0.000 1.091 11 A CA -1.778 50.260 52.037 0.001 0.000 0.763 11 A CB 3.038 22.043 19.000 0.009 0.000 1.248 11 A HN 0.676 8.863 8.150 0.062 0.000 0.442 12 V N 2.270 122.118 119.914 -0.111 0.000 2.370 12 V HA 0.298 nan 4.120 nan 0.000 0.283 12 V C -0.033 175.962 176.094 -0.165 0.000 1.023 12 V CA -0.841 61.313 62.300 -0.243 0.000 0.857 12 V CB -0.166 31.408 31.823 -0.415 0.000 0.985 12 V HN 0.311 8.454 8.190 -0.078 0.000 0.443 13 D N 6.042 126.355 120.400 -0.145 0.000 4.429 13 D HA -0.441 nan 4.640 nan 0.000 0.235 13 D C 0.738 177.010 176.300 -0.047 0.000 1.091 13 D CA 3.434 57.385 54.000 -0.082 0.000 2.197 13 D CB -0.399 40.358 40.800 -0.071 0.000 1.181 13 D HN 0.718 8.887 8.370 -0.163 0.103 0.415 14 G N -1.628 107.149 108.800 -0.039 0.000 2.831 14 G HA2 0.093 nan 3.960 nan 0.000 0.200 14 G HA3 0.093 nan 3.960 nan 0.000 0.200 14 G C -0.460 174.431 174.900 -0.015 0.000 1.130 14 G CA 0.235 45.322 45.100 -0.020 0.000 0.678 14 G HN -0.179 8.064 8.290 -0.045 0.020 0.795 15 E N 1.922 122.111 120.200 -0.017 0.000 2.354 15 E HA 0.318 nan 4.350 nan 0.000 0.269 15 E C -1.929 174.668 176.600 -0.004 0.000 1.036 15 E CA -3.191 53.205 56.400 -0.007 0.000 0.876 15 E CB -0.474 29.226 29.700 -0.001 0.000 1.009 15 E HN -0.378 7.968 8.360 -0.023 0.000 0.416 16 P HA -0.113 nan 4.420 nan 0.000 0.261 16 P C -1.317 175.994 177.300 0.019 0.000 1.183 16 P CA 0.913 64.024 63.100 0.018 0.000 0.761 16 P CB 0.432 32.143 31.700 0.019 0.000 0.785 17 L N 4.529 125.767 121.223 0.024 0.000 2.362 17 L HA 0.362 nan 4.340 nan 0.000 0.204 17 L C -0.344 176.546 176.870 0.034 0.000 1.060 17 L CA -0.036 54.823 54.840 0.031 0.000 0.827 17 L CB 1.753 43.830 42.059 0.030 0.000 1.027 17 L HN 0.657 8.905 8.230 0.030 0.000 0.474 18 G N -3.231 105.593 108.800 0.041 0.000 2.343 18 G HA2 -0.129 nan 3.960 nan 0.000 0.289 18 G HA3 -0.129 nan 3.960 nan 0.000 0.289 18 G C -3.511 171.424 174.900 0.059 0.000 1.295 18 G CA -0.302 44.819 45.100 0.034 0.000 0.869 18 G HN -0.924 7.397 8.290 0.051 0.000 0.522 19 R N -0.533 119.991 120.500 0.040 0.000 2.494 19 R HA 0.836 nan 4.340 nan 0.000 0.305 19 R C -1.287 175.016 176.300 0.004 0.000 0.959 19 R CA -1.013 55.129 56.100 0.070 0.000 0.864 19 R CB 2.254 32.573 30.300 0.032 0.000 1.159 19 R HN 0.106 8.383 8.270 0.012 0.000 0.446 20 V N 7.072 126.975 119.914 -0.019 0.000 2.459 20 V HA 0.496 nan 4.120 nan 0.000 0.295 20 V C -1.508 174.309 176.094 -0.461 0.000 1.029 20 V CA -1.428 60.708 62.300 -0.273 0.000 0.874 20 V CB 1.712 33.321 31.823 -0.356 0.000 0.985 20 V HN 0.726 8.978 8.190 0.104 0.000 0.438 21 S N 3.496 118.897 115.700 -0.498 0.000 2.532 21 S HA 0.954 nan 4.470 nan 0.000 0.301 21 S C -1.009 173.239 174.600 -0.586 0.000 1.083 21 S CA -2.253 55.712 58.200 -0.391 0.000 1.025 21 S CB 2.463 65.594 63.200 -0.115 0.000 1.056 21 S HN 0.679 8.631 8.310 -0.424 0.105 0.494 22 F N -0.091 119.784 119.950 -0.124 0.000 2.540 22 F HA 0.560 nan 4.527 nan 0.000 0.317 22 F C -1.297 174.381 175.800 -0.204 0.000 1.104 22 F CA -1.401 56.471 58.000 -0.214 0.000 0.913 22 F CB 3.498 42.306 39.000 -0.319 0.000 1.170 22 F HN 0.916 9.236 8.300 0.033 0.000 0.450 23 E N 2.787 122.930 120.200 -0.094 0.000 2.229 23 E HA 0.479 nan 4.350 nan 0.000 0.283 23 E C -1.357 174.980 176.600 -0.438 0.000 1.030 23 E CA -0.996 55.294 56.400 -0.184 0.000 0.836 23 E CB 1.838 31.439 29.700 -0.163 0.000 1.068 23 E HN 0.473 8.761 8.360 -0.119 0.000 0.401 24 L N 5.450 126.496 121.223 -0.296 0.000 2.282 24 L HA 0.388 nan 4.340 nan 0.000 0.288 24 L C 0.077 176.818 176.870 -0.215 0.000 1.033 24 L CA -1.537 53.113 54.840 -0.317 0.000 0.807 24 L CB 1.433 43.464 42.059 -0.047 0.000 1.209 24 L HN 0.438 8.585 8.230 -0.139 0.000 0.423 25 F N 3.780 123.745 119.950 0.024 0.000 2.659 25 F HA 0.076 nan 4.527 nan 0.000 0.360 25 F C -0.121 175.701 175.800 0.035 0.000 1.218 25 F CA -2.276 55.735 58.000 0.019 0.000 1.317 25 F CB -2.802 36.197 39.000 -0.003 0.000 1.697 25 F HN 1.041 9.008 8.300 -0.374 0.108 0.637 26 A N 3.247 126.170 122.820 0.172 0.000 2.172 26 A HA -0.244 nan 4.320 nan 0.000 0.216 26 A C 0.509 178.151 177.584 0.097 0.000 1.154 26 A CA 2.343 54.448 52.037 0.113 0.000 0.701 26 A CB -0.829 18.217 19.000 0.077 0.000 0.789 26 A HN -0.028 8.288 8.150 0.144 -0.079 0.465 27 D N -3.150 117.318 120.400 0.113 0.000 2.317 27 D HA -0.165 nan 4.640 nan 0.000 0.211 27 D C 0.903 177.232 176.300 0.048 0.000 0.966 27 D CA 1.511 55.552 54.000 0.068 0.000 0.876 27 D CB 0.134 40.970 40.800 0.060 0.000 0.927 27 D HN -0.345 8.252 8.370 0.156 -0.133 0.519 28 K N -2.354 118.089 120.400 0.071 0.000 2.306 28 K HA 0.230 nan 4.320 nan 0.000 0.200 28 K C 0.805 177.433 176.600 0.047 0.000 1.083 28 K CA 0.292 56.602 56.287 0.037 0.000 0.959 28 K CB 2.645 35.151 32.500 0.010 0.000 0.994 28 K HN -0.485 7.706 8.250 0.131 0.138 0.492 29 V N -4.904 115.064 119.914 0.089 0.000 2.405 29 V HA 0.630 nan 4.120 nan 0.000 0.253 29 V C -2.113 174.023 176.094 0.069 0.000 0.963 29 V CA -3.581 58.760 62.300 0.069 0.000 1.003 29 V CB -0.998 30.880 31.823 0.090 0.000 1.251 29 V HN -0.004 8.269 8.190 0.138 0.000 0.520 30 P HA -0.195 nan 4.420 nan 0.000 0.216 30 P C 1.185 178.505 177.300 0.033 0.000 1.150 30 P CA 2.986 66.111 63.100 0.041 0.000 0.837 30 P CB 0.199 31.914 31.700 0.024 0.000 0.786 31 K N -2.306 118.100 120.400 0.010 0.000 2.155 31 K HA -0.184 nan 4.320 nan 0.000 0.203 31 K C 2.438 179.081 176.600 0.072 0.000 1.052 31 K CA 3.375 59.654 56.287 -0.014 0.000 0.948 31 K CB 0.063 32.470 32.500 -0.155 0.000 0.728 31 K HN -0.281 8.425 8.250 0.005 -0.453 0.448 32 T N 1.753 116.361 114.554 0.090 0.000 2.851 32 T HA -0.152 nan 4.350 nan 0.000 0.262 32 T C 1.685 176.314 174.700 -0.118 0.000 1.043 32 T CA 4.359 66.494 62.100 0.059 0.000 1.140 32 T CB -0.447 68.423 68.868 0.003 0.000 0.872 32 T HN -0.083 8.475 8.240 0.073 -0.274 0.446 33 A N 1.373 124.183 122.820 -0.016 0.000 1.883 33 A HA -0.291 nan 4.320 nan 0.000 0.217 33 A C 1.525 179.144 177.584 0.058 0.000 1.186 33 A CA 3.395 55.465 52.037 0.056 0.000 0.624 33 A CB -0.797 18.262 19.000 0.098 0.000 0.822 33 A HN 0.101 8.273 8.150 0.036 0.000 0.444 34 E N -1.568 118.656 120.200 0.040 0.000 2.110 34 E HA -0.371 nan 4.350 nan 0.000 0.193 34 E C 2.023 178.583 176.600 -0.067 0.000 0.988 34 E CA 2.607 59.014 56.400 0.011 0.000 0.804 34 E CB -0.277 29.448 29.700 0.042 0.000 0.745 34 E HN -0.030 8.360 8.360 0.049 0.000 0.458 35 N N -0.313 118.329 118.700 -0.096 0.000 2.120 35 N HA -0.291 nan 4.740 nan 0.000 0.188 35 N C 1.974 177.408 175.510 -0.127 0.000 1.024 35 N CA 3.154 56.046 53.050 -0.264 0.000 0.852 35 N CB -0.022 38.297 38.487 -0.281 0.000 1.003 35 N HN -0.545 7.827 8.380 -0.014 0.000 0.424 36 F N 1.089 120.939 119.950 -0.167 0.000 2.146 36 F HA -0.265 nan 4.527 nan 0.000 0.298 36 F C 1.450 177.214 175.800 -0.060 0.000 1.096 36 F CA 3.354 61.324 58.000 -0.049 0.000 1.275 36 F CB 0.399 39.399 39.000 -0.001 0.000 1.008 36 F HN -0.471 7.875 8.300 0.076 0.000 0.480 37 R N -0.256 120.304 120.500 0.101 0.000 2.080 37 R HA -0.539 nan 4.340 nan 0.000 0.236 37 R C 2.001 178.209 176.300 -0.154 0.000 1.137 37 R CA 3.815 59.915 56.100 -0.001 0.000 0.943 37 R CB -0.095 30.216 30.300 0.019 0.000 0.846 37 R HN 0.433 8.796 8.270 0.154 0.000 0.431 38 A N -1.883 120.810 122.820 -0.211 0.000 1.969 38 A HA -0.169 nan 4.320 nan 0.000 0.218 38 A C 2.495 179.803 177.584 -0.459 0.000 1.169 38 A CA 2.851 54.703 52.037 -0.307 0.000 0.635 38 A CB -0.724 18.077 19.000 -0.331 0.000 0.810 38 A HN 0.139 8.183 8.150 -0.177 0.000 0.445 39 L N -2.718 118.169 121.223 -0.560 0.000 2.240 39 L HA -0.353 nan 4.340 nan 0.000 0.211 39 L C 2.197 178.610 176.870 -0.761 0.000 1.106 39 L CA 2.574 56.902 54.840 -0.852 0.000 0.793 39 L CB -0.379 40.987 42.059 -1.155 0.000 0.927 39 L HN -0.261 7.604 8.230 -0.466 0.086 0.446 40 S N 0.147 115.563 115.700 -0.474 0.000 2.371 40 S HA -0.276 nan 4.470 nan 0.000 0.224 40 S C 1.449 175.896 174.600 -0.254 0.000 1.029 40 S CA 3.577 61.636 58.200 -0.235 0.000 0.978 40 S CB 0.200 63.305 63.200 -0.159 0.000 0.833 40 S HN 0.217 8.254 8.310 -0.454 0.000 0.466 41 T N -5.583 108.819 114.554 -0.254 0.000 2.985 41 T HA 0.041 nan 4.350 nan 0.000 0.266 41 T C 1.618 176.178 174.700 -0.232 0.000 1.076 41 T CA 0.737 62.715 62.100 -0.205 0.000 1.135 41 T CB 0.582 69.351 68.868 -0.164 0.000 0.890 41 T HN -0.367 7.714 8.240 -0.266 0.000 0.480 42 G N 3.285 111.886 108.800 -0.332 0.000 2.159 42 G HA2 -0.385 nan 3.960 nan 0.000 0.256 42 G HA3 -0.385 nan 3.960 nan 0.000 0.256 42 G C 0.614 175.316 174.900 -0.329 0.000 0.977 42 G CA 0.354 45.233 45.100 -0.369 0.000 0.652 42 G HN 0.069 8.128 8.290 -0.386 0.000 0.531 43 E N 0.400 120.427 120.200 -0.288 0.000 2.273 43 E HA -0.270 nan 4.350 nan 0.000 0.198 43 E C 0.806 177.263 176.600 -0.238 0.000 1.002 43 E CA 2.272 58.540 56.400 -0.221 0.000 0.828 43 E CB -0.483 29.107 29.700 -0.183 0.000 0.747 43 E HN -0.358 7.779 8.360 -0.289 0.049 0.491 44 K N -2.852 117.322 120.400 -0.375 0.000 2.404 44 K HA 0.075 nan 4.320 nan 0.000 0.194 44 K C 0.427 176.904 176.600 -0.204 0.000 1.023 44 K CA -0.866 55.225 56.287 -0.327 0.000 1.094 44 K CB -0.104 32.095 32.500 -0.503 0.000 0.841 44 K HN -0.290 7.610 8.250 -0.512 0.043 0.523 45 G N 0.249 108.918 108.800 -0.218 0.000 2.184 45 G HA2 -0.298 nan 3.960 nan 0.000 0.206 45 G HA3 -0.298 nan 3.960 nan 0.000 0.206 45 G C -1.377 173.572 174.900 0.082 0.000 0.995 45 G CA 0.146 45.237 45.100 -0.016 0.000 0.651 45 G HN 0.281 8.215 8.290 -0.309 0.170 0.511 46 F N -5.340 114.468 119.950 -0.237 0.000 2.713 46 F HA 0.346 nan 4.527 nan 0.000 0.311 46 F C -2.270 173.174 175.800 -0.595 0.000 1.141 46 F CA -2.229 55.557 58.000 -0.357 0.000 0.939 46 F CB 0.967 39.807 39.000 -0.266 0.000 1.325 46 F HN -1.074 6.840 8.300 -0.644 0.000 0.453 47 G N -1.927 106.341 108.800 -0.887 0.000 2.344 47 G HA2 -0.130 nan 3.960 nan 0.000 0.282 47 G HA3 -0.130 nan 3.960 nan 0.000 0.282 47 G C -1.418 172.950 174.900 -0.887 0.000 1.281 47 G CA 0.206 44.631 45.100 -1.124 0.000 0.877 47 G HN -0.517 7.300 8.290 -0.788 0.000 0.494 48 Y N -1.593 118.421 120.300 -0.476 0.000 2.457 48 Y HA -0.166 nan 4.550 nan 0.000 0.292 48 Y C 0.762 176.506 175.900 -0.260 0.000 1.125 48 Y CA 0.243 58.157 58.100 -0.310 0.000 1.254 48 Y CB 0.801 39.034 38.460 -0.380 0.000 1.012 48 Y HN 0.224 8.002 8.280 -0.670 0.100 0.555 49 K N -0.221 120.113 120.400 -0.110 0.000 2.466 49 K HA -0.414 nan 4.320 nan 0.000 0.278 49 K C 0.840 177.420 176.600 -0.033 0.000 1.048 49 K CA 2.113 58.349 56.287 -0.084 0.000 1.088 49 K CB -0.360 32.089 32.500 -0.084 0.000 0.884 49 K HN -0.461 7.686 8.250 -0.173 0.000 0.478 50 G N 5.945 114.735 108.800 -0.016 0.000 2.258 50 G HA2 -0.329 nan 3.960 nan 0.000 0.233 50 G HA3 -0.329 nan 3.960 nan 0.000 0.233 50 G C -0.525 174.396 174.900 0.035 0.000 1.006 50 G CA 0.031 45.137 45.100 0.010 0.000 0.620 50 G HN 0.928 9.197 8.290 -0.035 0.000 0.511 51 S N 1.657 117.401 115.700 0.072 0.000 2.603 51 S HA 0.291 nan 4.470 nan 0.000 0.268 51 S C -0.395 174.239 174.600 0.056 0.000 1.317 51 S CA -0.424 57.860 58.200 0.139 0.000 1.012 51 S CB 1.718 65.062 63.200 0.241 0.000 0.926 51 S HN -0.366 7.902 8.310 0.047 0.070 0.539 52 C N -2.677 116.675 119.300 0.087 0.000 2.470 52 C HA 0.895 nan 4.460 nan 0.000 0.341 52 C C -0.534 174.485 174.990 0.048 0.000 1.190 52 C CA -3.003 56.075 59.018 0.100 0.000 1.904 52 C CB 2.831 30.633 27.740 0.104 0.000 2.354 52 C HN 0.332 8.660 8.230 0.164 0.000 0.509 53 F N 1.217 121.207 119.950 0.067 0.000 2.444 53 F HA 0.080 nan 4.527 nan 0.000 0.360 53 F C 0.369 176.186 175.800 0.028 0.000 1.106 53 F CA 0.211 58.225 58.000 0.024 0.000 1.170 53 F CB 0.212 39.224 39.000 0.021 0.000 1.113 53 F HN 0.017 8.617 8.300 0.501 0.000 0.521 54 H N 2.421 121.541 119.070 0.084 0.000 2.551 54 H HA 0.147 nan 4.556 nan 0.000 0.271 54 H C -0.483 174.895 175.328 0.084 0.000 0.984 54 H CA -0.530 55.566 56.048 0.079 0.000 1.164 54 H CB 1.311 31.099 29.762 0.043 0.000 1.437 54 H HN 0.232 8.390 8.280 -0.205 0.000 0.550 55 R N -0.721 119.617 120.500 -0.269 0.000 2.518 55 R HA 0.249 nan 4.340 nan 0.000 0.287 55 R C -2.908 173.354 176.300 -0.063 0.000 1.135 55 R CA -0.009 56.002 56.100 -0.148 0.000 0.967 55 R CB 3.047 33.191 30.300 -0.259 0.000 1.212 55 R HN -0.883 7.194 8.270 -0.250 0.043 0.422 56 I N 7.225 127.810 120.570 0.024 0.000 2.439 56 I HA 0.624 nan 4.170 nan 0.000 0.285 56 I C -1.875 174.281 176.117 0.065 0.000 1.021 56 I CA -0.811 60.516 61.300 0.045 0.000 1.091 56 I CB 3.263 41.310 38.000 0.079 0.000 1.242 56 I HN 0.422 8.559 8.210 0.046 0.101 0.439 57 I N 6.878 127.497 120.570 0.081 0.000 2.411 57 I HA 0.406 nan 4.170 nan 0.000 0.284 57 I C -2.498 173.714 176.117 0.159 0.000 1.012 57 I CA -3.439 57.951 61.300 0.150 0.000 1.119 57 I CB 2.275 40.448 38.000 0.289 0.000 1.261 57 I HN 0.776 9.010 8.210 0.040 0.000 0.448 58 P HA -0.199 nan 4.420 nan 0.000 0.264 58 P C -0.310 177.067 177.300 0.128 0.000 1.183 58 P CA 0.858 64.013 63.100 0.090 0.000 0.763 58 P CB -0.240 31.490 31.700 0.049 0.000 0.807 59 G N 2.403 111.279 108.800 0.127 0.000 2.168 59 G HA2 -0.347 nan 3.960 nan 0.000 0.263 59 G HA3 -0.347 nan 3.960 nan 0.000 0.263 59 G C -1.205 173.860 174.900 0.276 0.000 0.977 59 G CA 0.909 46.102 45.100 0.155 0.000 0.659 59 G HN 0.192 9.054 8.290 0.099 -0.513 0.533 60 F N 0.745 120.750 119.950 0.092 0.000 2.102 60 F HA 0.573 nan 4.527 nan 0.000 0.245 60 F C -2.252 173.613 175.800 0.108 0.000 1.049 60 F CA -0.314 57.760 58.000 0.122 0.000 1.227 60 F CB 2.001 41.065 39.000 0.108 0.000 1.527 60 F HN -0.351 8.050 8.300 0.266 0.059 0.624 61 M N -7.568 111.900 119.600 -0.220 0.000 3.069 61 M HA 0.350 nan 4.480 nan 0.000 0.274 61 M C -2.852 173.371 176.300 -0.129 0.000 1.146 61 M CA -0.870 54.282 55.300 -0.247 0.000 0.807 61 M CB 2.880 35.173 32.600 -0.512 0.000 1.621 61 M HN -0.242 8.014 8.290 -0.057 0.000 0.521 62 C N -0.610 118.691 119.300 0.001 0.000 2.379 62 C HA 0.764 nan 4.460 nan 0.000 0.323 62 C C -1.561 173.520 174.990 0.152 0.000 1.262 62 C CA -1.059 58.013 59.018 0.090 0.000 1.581 62 C CB 1.136 28.933 27.740 0.095 0.000 2.221 62 C HN 0.448 8.715 8.230 0.063 0.000 0.497 63 Q N 4.608 124.422 119.800 0.024 0.000 2.316 63 Q HA 0.757 nan 4.340 nan 0.000 0.264 63 Q C -1.667 174.095 176.000 -0.396 0.000 0.987 63 Q CA -1.521 54.164 55.803 -0.197 0.000 0.852 63 Q CB 3.324 31.882 28.738 -0.301 0.000 1.287 63 Q HN 0.855 9.123 8.270 -0.004 0.000 0.448 64 G N 1.835 110.151 108.800 -0.807 0.000 2.975 64 G HA2 0.661 nan 3.960 nan 0.000 0.291 64 G HA3 0.661 nan 3.960 nan 0.000 0.291 64 G C -2.040 172.429 174.900 -0.718 0.000 1.334 64 G CA -1.064 43.487 45.100 -0.915 0.000 0.843 64 G HN 0.167 7.833 8.290 -1.040 0.000 0.548 65 G N -2.753 105.902 108.800 -0.242 0.000 2.213 65 G HA2 -0.421 nan 3.960 nan 0.000 0.226 65 G HA3 -0.421 nan 3.960 nan 0.000 0.226 65 G C -1.264 173.803 174.900 0.279 0.000 0.992 65 G CA 0.252 45.529 45.100 0.294 0.000 0.632 65 G HN 0.398 8.535 8.290 -0.255 0.000 0.511 66 D N 2.130 122.576 120.400 0.076 0.000 2.517 66 D HA 0.105 nan 4.640 nan 0.000 0.220 66 D C -0.150 176.085 176.300 -0.108 0.000 1.158 66 D CA -2.179 51.751 54.000 -0.117 0.000 0.992 66 D CB -1.334 39.326 40.800 -0.233 0.000 1.058 66 D HN -0.175 8.190 8.370 0.076 0.051 0.516 67 F N 0.508 120.463 119.950 0.008 0.000 2.802 67 F HA 0.101 nan 4.527 nan 0.000 0.300 67 F C -0.538 175.098 175.800 -0.274 0.000 1.168 67 F CA 0.006 57.995 58.000 -0.020 0.000 1.433 67 F CB -0.840 38.228 39.000 0.114 0.000 1.115 67 F HN -0.349 7.748 8.300 -0.274 0.039 0.582 68 T N -3.782 110.475 114.554 -0.495 0.000 3.044 68 T HA 0.092 nan 4.350 nan 0.000 0.237 68 T C 1.565 175.949 174.700 -0.526 0.000 1.001 68 T CA 0.801 62.660 62.100 -0.402 0.000 1.160 68 T CB 0.792 69.460 68.868 -0.333 0.000 0.889 68 T HN -0.457 7.582 8.240 -0.583 -0.149 0.442 69 R N -1.733 118.480 120.500 -0.478 0.000 2.282 69 R HA 0.206 nan 4.340 nan 0.000 0.195 69 R C -0.317 175.848 176.300 -0.226 0.000 0.909 69 R CA -1.485 54.442 56.100 -0.288 0.000 1.039 69 R CB 0.570 30.754 30.300 -0.193 0.000 1.015 69 R HN -0.140 8.225 8.270 -0.451 -0.366 0.513 70 H N -2.713 116.296 119.070 -0.102 0.000 3.010 70 H HA -0.262 nan 4.556 nan 0.000 0.272 70 H C -0.303 174.928 175.328 -0.162 0.000 1.151 70 H CA 1.290 57.286 56.048 -0.087 0.000 1.159 70 H CB -2.117 27.636 29.762 -0.016 0.000 1.295 70 H HN -0.358 7.919 8.280 -0.501 -0.298 0.344 71 N N -3.479 115.081 118.700 -0.232 0.000 2.118 71 N HA 0.038 nan 4.740 nan 0.000 0.226 71 N C 0.467 175.670 175.510 -0.511 0.000 1.305 71 N CA -0.427 52.465 53.050 -0.263 0.000 0.890 71 N CB 0.989 39.421 38.487 -0.092 0.000 1.118 71 N HN -0.434 7.955 8.380 -0.264 -0.168 0.511 72 G N -0.067 108.302 108.800 -0.719 0.000 2.179 72 G HA2 -0.212 nan 3.960 nan 0.000 0.220 72 G HA3 -0.212 nan 3.960 nan 0.000 0.220 72 G C 0.330 175.121 174.900 -0.180 0.000 0.990 72 G CA 0.589 45.401 45.100 -0.480 0.000 0.646 72 G HN 0.109 8.386 8.290 -0.580 -0.335 0.517 73 T N -2.190 112.261 114.554 -0.172 0.000 3.145 73 T HA 0.266 nan 4.350 nan 0.000 0.255 73 T C -0.111 174.515 174.700 -0.124 0.000 1.039 73 T CA -0.965 61.071 62.100 -0.107 0.000 0.928 73 T CB 0.293 69.113 68.868 -0.080 0.000 1.029 73 T HN 0.038 8.526 8.240 -0.208 -0.373 0.554 74 G N 0.946 109.640 108.800 -0.177 0.000 3.243 74 G HA2 0.508 nan 3.960 nan 0.000 0.248 74 G HA3 0.508 nan 3.960 nan 0.000 0.248 74 G C -1.696 173.048 174.900 -0.261 0.000 1.267 74 G CA -0.958 44.013 45.100 -0.214 0.000 0.906 74 G HN -0.655 7.722 8.290 -0.207 -0.210 0.592 75 G N -1.893 106.651 108.800 -0.427 0.000 2.587 75 G HA2 -0.174 nan 3.960 nan 0.000 0.686 75 G HA3 -0.174 nan 3.960 nan 0.000 0.686 75 G C -2.367 172.313 174.900 -0.368 0.000 1.236 75 G CA -0.419 44.307 45.100 -0.623 0.000 0.820 75 G HN -0.182 7.844 8.290 -0.440 0.000 0.645 76 K N -0.714 119.523 120.400 -0.272 0.000 2.527 76 K HA 0.580 nan 4.320 nan 0.000 0.260 76 K C -1.473 175.265 176.600 0.230 0.000 0.937 76 K CA -1.525 54.761 56.287 -0.001 0.000 0.826 76 K CB 3.336 35.788 32.500 -0.080 0.000 1.359 76 K HN -0.275 7.743 8.250 -0.387 0.000 0.434 77 S N -0.527 115.309 115.700 0.227 0.000 2.730 77 S HA 0.490 nan 4.470 nan 0.000 0.284 77 S C 1.904 176.557 174.600 0.088 0.000 1.153 77 S CA -1.005 57.309 58.200 0.189 0.000 0.995 77 S CB 3.503 66.846 63.200 0.238 0.000 1.058 77 S HN 0.370 8.794 8.310 0.189 0.000 0.552 78 I N -5.303 115.104 120.570 -0.271 0.000 3.111 78 I HA -0.070 nan 4.170 nan 0.000 0.272 78 I C -0.111 175.801 176.117 -0.342 0.000 1.268 78 I CA 2.175 63.294 61.300 -0.302 0.000 1.467 78 I CB -0.179 37.467 38.000 -0.590 0.000 1.087 78 I HN 0.705 9.026 8.210 -0.466 -0.390 0.467 79 Y N -1.257 118.999 120.300 -0.073 0.000 2.500 79 Y HA 0.068 nan 4.550 nan 0.000 0.270 79 Y C 0.095 176.003 175.900 0.013 0.000 1.134 79 Y CA -0.476 57.581 58.100 -0.073 0.000 1.293 79 Y CB 0.458 38.805 38.460 -0.187 0.000 1.063 79 Y HN -0.630 7.312 8.280 -0.466 0.058 0.534 80 G N -2.643 106.248 108.800 0.152 0.000 2.302 80 G HA2 -0.126 nan 3.960 nan 0.000 0.276 80 G HA3 -0.126 nan 3.960 nan 0.000 0.276 80 G C -0.621 174.357 174.900 0.130 0.000 1.316 80 G CA -0.538 44.634 45.100 0.119 0.000 0.988 80 G HN -0.901 7.298 8.290 0.113 0.160 0.479 81 E N 0.953 121.205 120.200 0.087 0.000 2.136 81 E HA -0.329 nan 4.350 nan 0.000 0.208 81 E C -0.678 175.989 176.600 0.111 0.000 1.035 81 E CA 2.703 59.143 56.400 0.067 0.000 0.838 81 E CB 0.106 29.832 29.700 0.043 0.000 0.748 81 E HN 0.475 8.877 8.360 0.069 0.000 0.459 82 K N -6.297 114.205 120.400 0.171 0.000 2.579 82 K HA 0.434 nan 4.320 nan 0.000 0.284 82 K C -1.840 174.958 176.600 0.330 0.000 0.990 82 K CA -1.280 55.123 56.287 0.194 0.000 0.880 82 K CB 3.256 35.805 32.500 0.081 0.000 1.488 82 K HN -0.534 7.798 8.250 0.181 0.027 0.425 83 F N -5.149 114.852 119.950 0.086 0.000 2.662 83 F HA 0.374 nan 4.527 nan 0.000 0.312 83 F C -1.806 174.013 175.800 0.031 0.000 1.113 83 F CA -2.133 55.905 58.000 0.064 0.000 0.951 83 F CB 2.299 41.363 39.000 0.108 0.000 1.344 83 F HN 0.349 8.636 8.300 -0.022 0.000 0.462 84 E N -1.841 118.400 120.200 0.069 0.000 2.438 84 E HA -0.237 nan 4.350 nan 0.000 0.261 84 E C -0.763 175.751 176.600 -0.144 0.000 1.103 84 E CA 0.154 56.534 56.400 -0.033 0.000 0.959 84 E CB 0.243 29.952 29.700 0.016 0.000 0.958 84 E HN 0.050 8.525 8.360 0.192 0.000 0.447 85 D N 2.224 122.543 120.400 -0.137 0.000 2.325 85 D HA 0.023 nan 4.640 nan 0.000 0.251 85 D C -0.324 175.840 176.300 -0.226 0.000 1.196 85 D CA 0.615 54.485 54.000 -0.217 0.000 0.866 85 D CB 0.160 40.865 40.800 -0.159 0.000 1.101 85 D HN -0.040 8.637 8.370 -0.077 -0.354 0.476 86 E N 5.921 125.995 120.200 -0.210 0.000 2.051 86 E HA -0.337 nan 4.350 nan 0.000 0.192 86 E C -1.139 175.335 176.600 -0.210 0.000 0.991 86 E CA 2.219 58.535 56.400 -0.140 0.000 0.799 86 E CB 0.629 30.295 29.700 -0.056 0.000 0.748 86 E HN 0.684 8.925 8.360 -0.198 0.000 0.449 87 N N -6.611 111.861 118.700 -0.380 0.000 3.533 87 N HA -0.077 nan 4.740 nan 0.000 0.229 87 N C -1.805 173.357 175.510 -0.580 0.000 1.418 87 N CA -0.355 52.479 53.050 -0.360 0.000 0.880 87 N CB 0.720 39.129 38.487 -0.130 0.000 1.415 87 N HN -0.675 7.418 8.380 -0.478 0.000 0.491 88 F N -2.570 117.401 119.950 0.035 0.000 2.893 88 F HA 0.423 nan 4.527 nan 0.000 0.340 88 F C -0.243 175.573 175.800 0.028 0.000 1.300 88 F CA -1.600 56.426 58.000 0.043 0.000 1.227 88 F CB -0.735 38.296 39.000 0.052 0.000 1.044 88 F HN 0.366 8.685 8.300 0.032 0.000 0.512 89 I N 1.433 122.055 120.570 0.087 0.000 2.163 89 I HA -0.376 nan 4.170 nan 0.000 0.240 89 I C 0.226 176.365 176.117 0.038 0.000 1.081 89 I CA 4.309 65.638 61.300 0.048 0.000 1.353 89 I CB 0.362 38.360 38.000 -0.002 0.000 1.054 89 I HN -0.057 8.412 8.210 0.018 -0.248 0.407 90 L N -2.796 118.441 121.223 0.023 0.000 2.418 90 L HA -0.055 nan 4.340 nan 0.000 0.265 90 L C -1.282 175.596 176.870 0.014 0.000 1.143 90 L CA -0.138 54.688 54.840 -0.023 0.000 0.809 90 L CB 0.387 42.409 42.059 -0.062 0.000 1.124 90 L HN -0.179 8.070 8.230 0.031 0.000 0.456 91 K N -1.314 119.076 120.400 -0.017 0.000 2.295 91 K HA 0.308 nan 4.320 nan 0.000 0.239 91 K C -0.719 175.856 176.600 -0.043 0.000 0.991 91 K CA -2.504 53.803 56.287 0.034 0.000 0.845 91 K CB 2.600 35.134 32.500 0.057 0.000 1.197 91 K HN 0.044 8.262 8.250 -0.053 0.000 0.441 92 H N 2.173 121.251 119.070 0.013 0.000 2.982 92 H HA 0.181 nan 4.556 nan 0.000 0.261 92 H C 0.503 175.822 175.328 -0.016 0.000 1.603 92 H CA -0.227 55.814 56.048 -0.012 0.000 1.398 92 H CB -1.671 28.064 29.762 -0.046 0.000 1.693 92 H HN 0.361 9.306 8.280 0.302 -0.484 0.535 93 T N -0.846 113.736 114.554 0.048 0.000 3.014 93 T HA 0.021 nan 4.350 nan 0.000 0.263 93 T C -0.088 174.639 174.700 0.044 0.000 1.078 93 T CA 0.987 63.111 62.100 0.039 0.000 1.135 93 T CB 0.431 69.306 68.868 0.012 0.000 0.895 93 T HN -0.113 8.112 8.240 0.004 0.018 0.480 94 G N 0.440 109.267 108.800 0.046 0.000 2.340 94 G HA2 0.181 nan 3.960 nan 0.000 0.299 94 G HA3 0.181 nan 3.960 nan 0.000 0.299 94 G C -3.619 171.311 174.900 0.050 0.000 1.291 94 G CA -0.651 44.479 45.100 0.050 0.000 0.841 94 G HN -0.742 7.573 8.290 0.041 0.000 0.500 95 P HA -0.022 nan 4.420 nan 0.000 0.269 95 P C -0.303 177.017 177.300 0.034 0.000 1.209 95 P CA 0.199 63.330 63.100 0.051 0.000 0.776 95 P CB -0.121 31.608 31.700 0.049 0.000 0.876 96 G N 1.352 110.172 108.800 0.033 0.000 2.176 96 G HA2 -0.435 nan 3.960 nan 0.000 0.253 96 G HA3 -0.435 nan 3.960 nan 0.000 0.253 96 G C -0.309 174.583 174.900 -0.013 0.000 0.979 96 G CA 0.171 45.283 45.100 0.020 0.000 0.641 96 G HN 0.722 8.941 8.290 0.045 0.098 0.530 97 I N 2.009 122.558 120.570 -0.034 0.000 2.588 97 I HA 0.127 nan 4.170 nan 0.000 0.283 97 I C -1.488 174.479 176.117 -0.250 0.000 1.119 97 I CA -0.439 60.788 61.300 -0.121 0.000 1.419 97 I CB -0.482 37.457 38.000 -0.102 0.000 1.394 97 I HN -0.700 7.442 8.210 -0.002 0.067 0.562 98 L N 8.127 129.074 121.223 -0.461 0.000 2.296 98 L HA 0.700 nan 4.340 nan 0.000 0.286 98 L C -2.111 174.186 176.870 -0.955 0.000 1.023 98 L CA -1.269 53.114 54.840 -0.762 0.000 0.812 98 L CB 2.493 43.906 42.059 -1.078 0.000 1.223 98 L HN 0.128 8.092 8.230 -0.443 0.000 0.421 99 S N 4.309 119.472 115.700 -0.895 0.000 2.579 99 S HA 0.663 nan 4.470 nan 0.000 0.272 99 S C -1.918 172.560 174.600 -0.204 0.000 1.141 99 S CA -1.666 56.174 58.200 -0.599 0.000 0.843 99 S CB 2.361 65.058 63.200 -0.840 0.000 1.122 99 S HN 0.510 8.287 8.310 -0.890 0.000 0.468 100 M N 1.980 121.755 119.600 0.291 0.000 2.185 100 M HA 0.222 nan 4.480 nan 0.000 0.357 100 M C -0.902 175.760 176.300 0.602 0.000 1.260 100 M CA -2.275 53.280 55.300 0.424 0.000 1.124 100 M CB -0.189 32.579 32.600 0.280 0.000 1.600 100 M HN 0.208 8.704 8.290 0.344 0.000 0.467 101 A N 4.068 127.225 122.820 0.561 0.000 2.322 101 A HA 0.136 nan 4.320 nan 0.000 0.269 101 A C -2.154 175.660 177.584 0.383 0.000 1.094 101 A CA -0.602 51.751 52.037 0.527 0.000 0.807 101 A CB 0.741 19.942 19.000 0.335 0.000 1.047 101 A HN 0.615 8.927 8.150 0.471 0.121 0.487 102 N N -2.750 116.152 118.700 0.336 0.000 3.039 102 N HA 0.178 nan 4.740 nan 0.000 0.257 102 N C -1.942 173.645 175.510 0.129 0.000 1.497 102 N CA -0.649 52.499 53.050 0.164 0.000 0.861 102 N CB 1.785 40.316 38.487 0.074 0.000 1.479 102 N HN -0.273 8.350 8.380 0.404 0.000 0.547 103 A N -0.986 121.874 122.820 0.067 0.000 3.154 103 A HA 0.353 nan 4.320 nan 0.000 0.310 103 A C -0.784 176.819 177.584 0.031 0.000 1.093 103 A CA -0.542 51.528 52.037 0.054 0.000 1.006 103 A CB -0.278 18.745 19.000 0.038 0.000 1.084 103 A HN 0.160 8.336 8.150 0.044 0.000 0.549 104 G N 0.054 108.865 108.800 0.018 0.000 2.549 104 G HA2 -0.198 nan 3.960 nan 0.000 0.404 104 G HA3 -0.198 nan 3.960 nan 0.000 0.404 104 G C -3.257 171.636 174.900 -0.011 0.000 1.292 104 G CA -0.552 44.547 45.100 -0.002 0.000 0.935 104 G HN -0.263 8.284 8.290 0.022 -0.243 0.512 105 P HA -0.154 nan 4.420 nan 0.000 0.267 105 P C -1.081 176.222 177.300 0.005 0.000 1.205 105 P CA 0.124 63.235 63.100 0.017 0.000 0.765 105 P CB -0.289 31.428 31.700 0.029 0.000 0.828 106 N N 1.138 119.833 118.700 -0.009 0.000 2.735 106 N HA -0.426 nan 4.740 nan 0.000 0.248 106 N C -0.447 175.029 175.510 -0.057 0.000 1.083 106 N CA 1.159 54.182 53.050 -0.045 0.000 0.703 106 N CB -1.799 36.681 38.487 -0.011 0.000 1.005 106 N HN 0.444 9.192 8.380 0.006 -0.364 0.550 107 T N -7.417 107.096 114.554 -0.068 0.000 3.355 107 T HA 0.180 nan 4.350 nan 0.000 0.276 107 T C -0.350 174.303 174.700 -0.078 0.000 1.003 107 T CA -1.295 60.778 62.100 -0.044 0.000 0.943 107 T CB 0.325 69.189 68.868 -0.007 0.000 1.158 107 T HN -0.305 7.895 8.240 -0.067 0.000 0.513 108 N N 3.289 121.841 118.700 -0.246 0.000 2.497 108 N HA 0.006 nan 4.740 nan 0.000 0.268 108 N C -0.347 175.095 175.510 -0.114 0.000 1.171 108 N CA 1.152 53.989 53.050 -0.355 0.000 0.948 108 N CB 1.034 38.895 38.487 -1.043 0.000 1.069 108 N HN -0.483 7.641 8.380 -0.327 0.059 0.460 109 G N 1.166 110.036 108.800 0.117 0.000 2.542 109 G HA2 0.249 nan 3.960 nan 0.000 0.208 109 G HA3 0.249 nan 3.960 nan 0.000 0.208 109 G C -1.480 173.633 174.900 0.356 0.000 1.976 109 G CA 0.161 45.409 45.100 0.247 0.000 0.722 109 G HN 0.332 8.686 8.290 0.107 0.000 0.798 110 S N -2.262 113.619 115.700 0.302 0.000 2.679 110 S HA 0.049 nan 4.470 nan 0.000 0.258 110 S C 0.131 175.088 174.600 0.595 0.000 1.068 110 S CA 0.129 58.615 58.200 0.478 0.000 1.115 110 S CB 1.855 65.360 63.200 0.509 0.000 1.078 110 S HN 0.131 8.560 8.310 0.198 0.000 0.603 111 Q N 1.607 121.632 119.800 0.375 0.000 2.352 111 Q HA 0.383 nan 4.340 nan 0.000 0.260 111 Q C -0.523 175.721 176.000 0.407 0.000 0.976 111 Q CA 0.578 56.565 55.803 0.305 0.000 0.881 111 Q CB 1.256 30.098 28.738 0.175 0.000 1.235 111 Q HN -0.402 8.025 8.270 0.261 0.000 0.419 112 F N -1.101 119.035 119.950 0.310 0.000 2.706 112 F HA 1.032 nan 4.527 nan 0.000 0.328 112 F C -2.468 173.512 175.800 0.300 0.000 1.123 112 F CA -2.562 55.620 58.000 0.303 0.000 0.978 112 F CB 3.612 42.817 39.000 0.342 0.000 1.404 112 F HN 0.332 8.397 8.300 -0.391 0.000 0.497 113 F N -6.301 113.709 119.950 0.100 0.000 2.641 113 F HA 0.768 nan 4.527 nan 0.000 0.308 113 F C -2.552 173.302 175.800 0.090 0.000 1.105 113 F CA -1.776 56.206 58.000 -0.030 0.000 0.964 113 F CB 3.194 42.104 39.000 -0.149 0.000 1.294 113 F HN 0.549 8.827 8.300 -0.037 0.000 0.442 114 I N -0.096 120.632 120.570 0.263 0.000 2.339 114 I HA 0.464 nan 4.170 nan 0.000 0.290 114 I C -0.500 175.708 176.117 0.153 0.000 0.994 114 I CA -1.735 59.662 61.300 0.161 0.000 1.191 114 I CB 1.451 39.609 38.000 0.262 0.000 1.343 114 I HN 0.519 8.913 8.210 0.306 0.000 0.458 115 C N 9.220 128.589 119.300 0.116 0.000 2.593 115 C HA 0.131 nan 4.460 nan 0.000 0.409 115 C C 1.420 176.463 174.990 0.089 0.000 1.304 115 C CA 0.614 59.708 59.018 0.126 0.000 2.007 115 C CB -0.737 27.088 27.740 0.141 0.000 2.614 115 C HN 0.842 9.095 8.230 0.037 0.000 0.585 116 T N 0.059 114.668 114.554 0.091 0.000 3.069 116 T HA 0.221 nan 4.350 nan 0.000 0.252 116 T C -0.765 174.000 174.700 0.108 0.000 1.053 116 T CA -0.203 61.949 62.100 0.088 0.000 0.964 116 T CB 0.143 69.058 68.868 0.078 0.000 1.005 116 T HN 0.810 8.978 8.240 0.086 0.123 0.532 117 A N 1.051 123.954 122.820 0.139 0.000 2.593 117 A HA 0.265 nan 4.320 nan 0.000 0.290 117 A C -2.592 175.069 177.584 0.129 0.000 1.126 117 A CA -1.127 50.998 52.037 0.147 0.000 0.695 117 A CB 2.232 21.358 19.000 0.209 0.000 1.290 117 A HN -0.782 7.407 8.150 0.149 0.050 0.414 118 K N -0.580 119.888 120.400 0.113 0.000 2.412 118 K HA -0.092 nan 4.320 nan 0.000 0.284 118 K C -0.481 176.122 176.600 0.004 0.000 1.046 118 K CA 0.804 57.136 56.287 0.076 0.000 0.999 118 K CB 0.073 32.624 32.500 0.085 0.000 0.941 118 K HN 0.145 8.467 8.250 0.119 0.000 0.474 119 T N 3.366 117.807 114.554 -0.189 0.000 3.377 119 T HA 0.343 nan 4.350 nan 0.000 0.270 119 T C 0.682 174.897 174.700 -0.808 0.000 1.586 119 T CA -1.787 59.767 62.100 -0.909 0.000 1.487 119 T CB -0.812 67.587 68.868 -0.782 0.000 0.994 119 T HN 0.386 8.594 8.240 -0.054 0.000 0.689 120 E N 2.393 122.423 120.200 -0.283 0.000 2.338 120 E HA -0.244 nan 4.350 nan 0.000 0.197 120 E C 1.125 177.706 176.600 -0.031 0.000 1.007 120 E CA 2.294 58.645 56.400 -0.080 0.000 0.849 120 E CB -0.740 29.002 29.700 0.069 0.000 0.774 120 E HN 0.493 8.799 8.360 -0.089 0.000 0.506 121 W N -2.046 119.247 121.300 -0.011 0.000 2.468 121 W HA -0.191 nan 4.660 nan 0.000 0.262 121 W C 0.533 177.028 176.519 -0.040 0.000 1.241 121 W CA 0.785 58.113 57.345 -0.028 0.000 1.232 121 W CB -0.752 28.682 29.460 -0.044 0.000 1.124 121 W HN -0.459 7.932 8.180 0.388 0.022 0.597 122 L N -2.443 118.504 121.223 -0.459 0.000 2.529 122 L HA -0.029 nan 4.340 nan 0.000 0.223 122 L C -0.187 176.559 176.870 -0.207 0.000 1.113 122 L CA -0.045 54.565 54.840 -0.383 0.000 0.861 122 L CB -0.392 41.191 42.059 -0.793 0.000 1.012 122 L HN -0.431 7.271 8.230 -0.781 0.060 0.461 123 D N -0.149 120.184 120.400 -0.111 0.000 2.472 123 D HA -0.143 nan 4.640 nan 0.000 0.237 123 D C 0.877 177.157 176.300 -0.033 0.000 1.141 123 D CA 2.160 56.228 54.000 0.113 0.000 0.875 123 D CB -0.041 40.830 40.800 0.118 0.000 1.192 123 D HN -0.763 7.361 8.370 -0.153 0.154 0.450 124 G N 1.849 110.558 108.800 -0.153 0.000 2.234 124 G HA2 -0.453 nan 3.960 nan 0.000 0.260 124 G HA3 -0.453 nan 3.960 nan 0.000 0.260 124 G C -0.041 174.224 174.900 -1.058 0.000 0.987 124 G CA 1.499 46.179 45.100 -0.700 0.000 0.625 124 G HN 0.643 8.968 8.290 0.059 0.000 0.532 125 K N -1.662 118.494 120.400 -0.406 0.000 2.412 125 K HA 0.181 nan 4.320 nan 0.000 0.202 125 K C -0.832 175.688 176.600 -0.133 0.000 1.102 125 K CA 0.090 56.208 56.287 -0.282 0.000 1.027 125 K CB 1.846 34.255 32.500 -0.152 0.000 0.931 125 K HN -0.522 7.579 8.250 -0.115 0.080 0.557 126 H N -1.275 118.039 119.070 0.406 0.000 2.667 126 H HA 0.132 nan 4.556 nan 0.000 0.353 126 H C -1.637 174.051 175.328 0.599 0.000 1.072 126 H CA -0.774 55.590 56.048 0.525 0.000 1.214 126 H CB 2.882 32.988 29.762 0.573 0.000 1.600 126 H HN -0.652 7.896 8.280 0.446 0.000 0.527 127 V N 4.738 124.930 119.914 0.464 0.000 2.439 127 V HA -0.063 nan 4.120 nan 0.000 0.271 127 V C -0.763 175.466 176.094 0.225 0.000 1.040 127 V CA 0.162 62.592 62.300 0.217 0.000 1.002 127 V CB 0.133 31.945 31.823 -0.017 0.000 1.000 127 V HN 0.507 8.920 8.190 0.373 0.000 0.477 128 V N 7.401 127.381 119.914 0.111 0.000 2.530 128 V HA 0.255 nan 4.120 nan 0.000 0.282 128 V C -0.246 175.943 176.094 0.158 0.000 1.048 128 V CA 0.649 62.930 62.300 -0.031 0.000 0.997 128 V CB -0.372 31.350 31.823 -0.169 0.000 0.987 128 V HN 0.496 8.761 8.190 0.125 0.000 0.477 129 F N 1.633 121.535 119.950 -0.081 0.000 2.915 129 F HA 0.513 nan 4.527 nan 0.000 0.347 129 F C -1.811 173.848 175.800 -0.235 0.000 1.104 129 F CA -1.356 56.617 58.000 -0.045 0.000 1.126 129 F CB 2.608 41.535 39.000 -0.122 0.000 1.145 129 F HN 0.404 8.488 8.300 -0.361 0.000 0.541 130 G N -2.064 106.280 108.800 -0.761 0.000 2.600 130 G HA2 0.345 nan 3.960 nan 0.000 0.293 130 G HA3 0.345 nan 3.960 nan 0.000 0.293 130 G C -2.971 171.482 174.900 -0.744 0.000 1.408 130 G CA 0.387 44.816 45.100 -1.118 0.000 0.782 130 G HN -0.785 7.131 8.290 -0.624 0.000 0.482 131 K N -1.952 118.096 120.400 -0.588 0.000 2.542 131 K HA 0.571 nan 4.320 nan 0.000 0.259 131 K C -1.453 175.100 176.600 -0.078 0.000 0.932 131 K CA -1.561 54.609 56.287 -0.196 0.000 0.820 131 K CB 4.717 37.229 32.500 0.019 0.000 1.345 131 K HN 0.215 8.067 8.250 -0.664 0.000 0.432 132 V N 6.184 126.097 119.914 -0.002 0.000 2.493 132 V HA -0.159 nan 4.120 nan 0.000 0.292 132 V C -0.411 175.627 176.094 -0.093 0.000 1.016 132 V CA 1.731 63.984 62.300 -0.077 0.000 1.097 132 V CB -1.100 30.673 31.823 -0.083 0.000 0.947 132 V HN 0.427 8.512 8.190 0.005 0.108 0.479 133 K N 8.405 128.725 120.400 -0.133 0.000 2.054 133 K HA -0.026 nan 4.320 nan 0.000 0.207 133 K C 0.358 176.900 176.600 -0.096 0.000 1.031 133 K CA 1.107 57.342 56.287 -0.087 0.000 0.952 133 K CB 1.244 33.697 32.500 -0.078 0.000 0.775 133 K HN 0.692 8.711 8.250 -0.205 0.108 0.447 134 E N -1.872 118.247 120.200 -0.135 0.000 2.227 134 E HA 0.147 nan 4.350 nan 0.000 0.268 134 E C -0.845 175.669 176.600 -0.144 0.000 0.907 134 E CA -0.688 55.645 56.400 -0.110 0.000 0.786 134 E CB 2.308 31.956 29.700 -0.086 0.000 1.191 134 E HN -0.187 8.065 8.360 -0.180 0.000 0.411 135 G N 1.876 110.616 108.800 -0.099 0.000 2.131 135 G HA2 -0.299 nan 3.960 nan 0.000 0.201 135 G HA3 -0.299 nan 3.960 nan 0.000 0.201 135 G C 0.466 175.318 174.900 -0.079 0.000 1.000 135 G CA 0.271 45.317 45.100 -0.091 0.000 0.680 135 G HN 0.469 8.715 8.290 -0.073 0.000 0.514 136 M N 1.132 120.694 119.600 -0.062 0.000 2.108 136 M HA -0.283 nan 4.480 nan 0.000 0.261 136 M C 0.463 176.752 176.300 -0.019 0.000 1.066 136 M CA 1.634 56.911 55.300 -0.037 0.000 1.107 136 M CB -0.816 31.770 32.600 -0.024 0.000 1.356 136 M HN 0.090 8.343 8.290 -0.061 0.000 0.406 137 N N -2.125 116.564 118.700 -0.017 0.000 2.272 137 N HA -0.274 nan 4.740 nan 0.000 0.185 137 N C 2.120 177.630 175.510 0.000 0.000 1.014 137 N CA 3.015 56.061 53.050 -0.007 0.000 0.870 137 N CB -1.151 37.332 38.487 -0.007 0.000 0.975 137 N HN 0.442 8.809 8.380 -0.022 0.000 0.433 138 I N -0.972 119.595 120.570 -0.006 0.000 2.500 138 I HA -0.172 nan 4.170 nan 0.000 0.252 138 I C 1.610 177.732 176.117 0.008 0.000 1.142 138 I CA 2.171 63.476 61.300 0.008 0.000 1.451 138 I CB -1.041 36.960 38.000 0.001 0.000 1.093 138 I HN 0.012 8.045 8.210 -0.020 0.165 0.430 139 V N 1.516 121.426 119.914 -0.006 0.000 2.379 139 V HA -0.458 nan 4.120 nan 0.000 0.245 139 V C 1.974 178.072 176.094 0.006 0.000 1.044 139 V CA 4.712 67.008 62.300 -0.007 0.000 1.036 139 V CB -0.714 31.115 31.823 0.009 0.000 0.664 139 V HN -0.195 7.886 8.190 -0.014 0.101 0.453 140 E N -0.915 119.291 120.200 0.009 0.000 2.118 140 E HA -0.433 nan 4.350 nan 0.000 0.195 140 E C 2.310 178.913 176.600 0.005 0.000 0.992 140 E CA 3.274 59.678 56.400 0.008 0.000 0.804 140 E CB -0.356 29.347 29.700 0.004 0.000 0.741 140 E HN 0.212 8.575 8.360 0.005 0.000 0.458 141 A N -1.207 121.628 122.820 0.025 0.000 1.873 141 A HA -0.212 nan 4.320 nan 0.000 0.215 141 A C 2.420 180.083 177.584 0.132 0.000 1.186 141 A CA 2.790 54.860 52.037 0.054 0.000 0.616 141 A CB -0.693 18.368 19.000 0.101 0.000 0.823 141 A HN -0.314 7.775 8.150 0.025 0.077 0.442 142 M N -1.014 118.677 119.600 0.152 0.000 2.106 142 M HA -0.510 nan 4.480 nan 0.000 0.259 142 M C 2.454 178.868 176.300 0.189 0.000 1.068 142 M CA 3.990 59.417 55.300 0.213 0.000 1.100 142 M CB -0.333 32.251 32.600 -0.027 0.000 1.351 142 M HN -0.143 8.128 8.290 0.082 0.068 0.404 143 E N -1.351 118.882 120.200 0.056 0.000 2.108 143 E HA -0.430 nan 4.350 nan 0.000 0.203 143 E C 2.523 179.111 176.600 -0.019 0.000 1.022 143 E CA 3.637 60.051 56.400 0.024 0.000 0.823 143 E CB -0.724 28.979 29.700 0.005 0.000 0.744 143 E HN 0.029 8.409 8.360 0.035 0.000 0.456 144 R N -2.974 117.436 120.500 -0.150 0.000 2.241 144 R HA -0.218 nan 4.340 nan 0.000 0.224 144 R C 2.450 178.482 176.300 -0.446 0.000 1.101 144 R CA 2.180 58.078 56.100 -0.338 0.000 0.995 144 R CB -0.110 29.891 30.300 -0.498 0.000 0.870 144 R HN -0.619 7.542 8.270 -0.134 0.029 0.463 145 F N -3.115 116.839 119.950 0.006 0.000 2.765 145 F HA 0.043 nan 4.527 nan 0.000 0.302 145 F C -0.009 175.804 175.800 0.021 0.000 1.111 145 F CA 0.444 58.452 58.000 0.013 0.000 1.359 145 F CB -0.102 38.906 39.000 0.012 0.000 1.097 145 F HN -0.331 7.834 8.300 0.036 0.156 0.577 146 G N -1.508 107.370 108.800 0.130 0.000 2.509 146 G HA2 0.329 nan 3.960 nan 0.000 0.269 146 G HA3 0.329 nan 3.960 nan 0.000 0.269 146 G C -1.790 173.152 174.900 0.069 0.000 1.416 146 G CA -0.860 44.301 45.100 0.101 0.000 1.052 146 G HN -0.192 7.980 8.290 0.081 0.167 0.542 147 S N -3.908 111.831 115.700 0.065 0.000 2.636 147 S HA 0.173 nan 4.470 nan 0.000 0.266 147 S C 0.415 175.049 174.600 0.057 0.000 1.147 147 S CA -0.669 57.562 58.200 0.052 0.000 0.815 147 S CB 1.832 65.061 63.200 0.048 0.000 1.119 147 S HN -0.266 8.088 8.310 0.074 0.000 0.470 148 R N 1.264 121.790 120.500 0.043 0.000 2.241 148 R HA -0.175 nan 4.340 nan 0.000 0.224 148 R C -0.588 175.739 176.300 0.045 0.000 1.101 148 R CA 2.120 58.244 56.100 0.040 0.000 0.995 148 R CB -0.581 29.729 30.300 0.017 0.000 0.870 148 R HN 0.687 8.977 8.270 0.033 0.000 0.463 149 N N -5.927 112.801 118.700 0.047 0.000 2.203 149 N HA 0.028 nan 4.740 nan 0.000 0.207 149 N C 0.393 175.941 175.510 0.063 0.000 1.130 149 N CA -0.764 52.316 53.050 0.049 0.000 0.861 149 N CB -0.282 38.228 38.487 0.039 0.000 1.005 149 N HN -0.529 7.828 8.380 0.046 0.051 0.507 150 G N 0.169 109.012 108.800 0.071 0.000 2.217 150 G HA2 -0.405 nan 3.960 nan 0.000 0.246 150 G HA3 -0.405 nan 3.960 nan 0.000 0.246 150 G C -0.495 174.448 174.900 0.072 0.000 0.990 150 G CA 0.049 45.191 45.100 0.070 0.000 0.627 150 G HN 0.337 8.493 8.290 0.073 0.178 0.522 151 K N 3.147 123.591 120.400 0.073 0.000 2.472 151 K HA -0.124 nan 4.320 nan 0.000 0.280 151 K C -0.962 175.692 176.600 0.091 0.000 1.028 151 K CA 0.884 57.218 56.287 0.079 0.000 1.045 151 K CB 0.492 33.032 32.500 0.067 0.000 0.902 151 K HN -0.717 7.712 8.250 0.067 -0.139 0.478 152 T N -1.660 112.955 114.554 0.102 0.000 2.918 152 T HA 0.279 nan 4.350 nan 0.000 0.283 152 T C -0.055 174.717 174.700 0.120 0.000 1.001 152 T CA -1.783 60.392 62.100 0.125 0.000 1.041 152 T CB 1.084 70.023 68.868 0.120 0.000 1.028 152 T HN -0.081 8.219 8.240 0.099 0.000 0.511 153 S N 0.920 116.720 115.700 0.166 0.000 2.483 153 S HA -0.088 nan 4.470 nan 0.000 0.221 153 S C -0.232 174.435 174.600 0.113 0.000 1.030 153 S CA 1.666 59.958 58.200 0.153 0.000 0.925 153 S CB 0.730 64.059 63.200 0.215 0.000 0.795 153 S HN 0.486 8.938 8.310 0.237 0.000 0.511 154 K N -0.744 119.695 120.400 0.065 0.000 2.400 154 K HA 0.380 nan 4.320 nan 0.000 0.246 154 K C -1.958 174.602 176.600 -0.067 0.000 0.995 154 K CA -1.836 54.417 56.287 -0.056 0.000 0.840 154 K CB 2.596 34.949 32.500 -0.245 0.000 1.293 154 K HN -0.837 7.465 8.250 0.088 0.000 0.445 155 K N 3.355 123.718 120.400 -0.062 0.000 2.292 155 K HA 0.018 nan 4.320 nan 0.000 0.290 155 K C -0.777 175.794 176.600 -0.047 0.000 1.083 155 K CA -0.429 55.844 56.287 -0.024 0.000 0.918 155 K CB 0.241 32.732 32.500 -0.015 0.000 1.089 155 K HN 0.028 8.528 8.250 -0.068 -0.290 0.473 156 I N 7.855 128.421 120.570 -0.007 0.000 2.352 156 I HA 0.326 nan 4.170 nan 0.000 0.290 156 I C -0.760 175.451 176.117 0.156 0.000 1.036 156 I CA -1.356 59.951 61.300 0.013 0.000 1.336 156 I CB -0.926 37.087 38.000 0.022 0.000 1.407 156 I HN 0.073 8.308 8.210 0.040 0.000 0.497 157 T N 8.721 123.348 114.554 0.123 0.000 2.900 157 T HA 0.639 nan 4.350 nan 0.000 0.295 157 T C -1.155 173.630 174.700 0.142 0.000 1.044 157 T CA -0.775 61.401 62.100 0.127 0.000 0.995 157 T CB 3.264 72.160 68.868 0.047 0.000 1.072 157 T HN 0.703 8.982 8.240 0.065 0.000 0.473 158 I N 3.513 124.132 120.570 0.083 0.000 2.291 158 I HA 0.244 nan 4.170 nan 0.000 0.292 158 I C -0.758 175.358 176.117 -0.001 0.000 1.064 158 I CA -0.523 60.772 61.300 -0.008 0.000 1.269 158 I CB -0.466 37.355 38.000 -0.299 0.000 1.418 158 I HN 0.744 8.983 8.210 0.048 0.000 0.485 159 A N 8.861 131.708 122.820 0.045 0.000 1.930 159 A HA -0.086 nan 4.320 nan 0.000 0.215 159 A C -0.933 176.680 177.584 0.049 0.000 1.176 159 A CA 2.299 54.362 52.037 0.044 0.000 0.632 159 A CB 0.695 19.729 19.000 0.058 0.000 0.819 159 A HN 1.084 9.281 8.150 0.078 0.000 0.445 160 D N -4.822 115.629 120.400 0.085 0.000 2.609 160 D HA 0.323 nan 4.640 nan 0.000 0.239 160 D C -2.885 173.465 176.300 0.084 0.000 1.229 160 D CA -0.345 53.718 54.000 0.104 0.000 0.808 160 D CB 3.403 44.321 40.800 0.196 0.000 1.448 160 D HN -0.734 7.706 8.370 0.115 0.000 0.433 161 C N -2.628 116.612 119.300 -0.100 0.000 3.307 161 C HA 1.030 nan 4.460 nan 0.000 0.333 161 C C -1.592 172.975 174.990 -0.704 0.000 1.291 161 C CA -3.334 55.398 59.018 -0.477 0.000 1.273 161 C CB 4.215 31.856 27.740 -0.166 0.000 1.580 161 C HN 0.327 8.528 8.230 -0.048 0.000 0.481 162 G N -1.431 106.724 108.800 -1.075 0.000 2.321 162 G HA2 0.141 nan 3.960 nan 0.000 0.296 162 G HA3 0.141 nan 3.960 nan 0.000 0.296 162 G C -3.493 171.221 174.900 -0.310 0.000 1.287 162 G CA 0.523 45.322 45.100 -0.501 0.000 0.846 162 G HN 0.007 7.484 8.290 -1.354 0.000 0.508 163 Q N -0.812 118.984 119.800 -0.007 0.000 2.205 163 Q HA 0.700 nan 4.340 nan 0.000 0.249 163 Q C -0.957 175.172 176.000 0.214 0.000 0.948 163 Q CA -1.097 54.756 55.803 0.084 0.000 0.895 163 Q CB 1.993 30.753 28.738 0.037 0.000 1.249 163 Q HN -0.069 8.220 8.270 0.032 0.000 0.458 164 L N 3.209 124.542 121.223 0.182 0.000 3.468 164 L HA 0.322 nan 4.340 nan 0.000 0.181 164 L C -0.316 176.605 176.870 0.084 0.000 1.344 164 L CA 0.414 55.345 54.840 0.152 0.000 1.236 164 L CB 1.476 43.623 42.059 0.147 0.000 1.635 164 L HN 0.513 8.824 8.230 0.136 0.000 0.759 165 E N 0.000 120.239 120.200 0.064 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.426 56.400 0.044 0.000 0.976 165 E CB 0.000 29.720 29.700 0.033 0.000 0.812 165 E HN 0.000 8.400 8.360 0.066 0.000 0.440