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_E 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 2.711 122.644 119.914 0.031 0.000 2.686 2 V HA 0.104 nan 4.120 nan 0.000 0.295 2 V C -0.679 175.444 176.094 0.049 0.000 1.055 2 V CA -0.277 62.045 62.300 0.037 0.000 1.050 2 V CB 0.568 32.409 31.823 0.031 0.000 0.984 2 V HN 0.018 8.225 8.190 0.027 0.000 0.482 3 N N 5.458 124.196 118.700 0.063 0.000 2.420 3 N HA 0.272 nan 4.740 nan 0.000 0.262 3 N C -1.917 173.627 175.510 0.056 0.000 1.144 3 N CA -2.223 50.873 53.050 0.078 0.000 0.952 3 N CB 0.518 39.078 38.487 0.123 0.000 1.081 3 N HN 0.185 8.602 8.380 0.062 0.000 0.480 4 P HA -0.003 nan 4.420 nan 0.000 0.272 4 P C -1.360 175.965 177.300 0.041 0.000 1.223 4 P CA -0.087 63.042 63.100 0.047 0.000 0.784 4 P CB 0.999 32.730 31.700 0.052 0.000 0.923 5 T N 0.437 115.023 114.554 0.054 0.000 2.807 5 T HA 0.605 nan 4.350 nan 0.000 0.279 5 T C -1.077 173.688 174.700 0.110 0.000 0.993 5 T CA -0.429 61.708 62.100 0.062 0.000 0.970 5 T CB 2.143 71.038 68.868 0.046 0.000 0.950 5 T HN -0.114 8.002 8.240 0.057 0.158 0.441 6 V N -0.294 119.704 119.914 0.141 0.000 3.103 6 V HA 1.225 nan 4.120 nan 0.000 0.318 6 V C -2.142 174.057 176.094 0.175 0.000 1.114 6 V CA -3.691 58.698 62.300 0.148 0.000 1.020 6 V CB 2.756 34.660 31.823 0.134 0.000 1.085 6 V HN 0.725 9.002 8.190 0.145 0.000 0.446 7 F N -3.281 116.724 119.950 0.091 0.000 2.576 7 F HA 0.983 nan 4.527 nan 0.000 0.313 7 F C -2.500 173.456 175.800 0.261 0.000 1.078 7 F CA -3.090 54.933 58.000 0.039 0.000 0.921 7 F CB 3.437 42.453 39.000 0.026 0.000 1.232 7 F HN 0.459 8.598 8.300 -0.268 0.000 0.459 8 F N -0.463 119.596 119.950 0.181 0.000 2.520 8 F HA 0.507 nan 4.527 nan 0.000 0.322 8 F C -1.350 174.602 175.800 0.253 0.000 1.103 8 F CA -3.120 54.989 58.000 0.182 0.000 0.926 8 F CB 2.918 42.104 39.000 0.310 0.000 1.154 8 F HN 0.757 9.199 8.300 0.237 0.000 0.453 9 D N 4.009 124.664 120.400 0.424 0.000 2.412 9 D HA 0.502 nan 4.640 nan 0.000 0.224 9 D C -1.086 175.338 176.300 0.207 0.000 1.093 9 D CA -0.253 53.920 54.000 0.288 0.000 0.850 9 D CB 1.385 42.340 40.800 0.259 0.000 1.046 9 D HN 0.621 9.209 8.370 0.364 0.000 0.507 10 I N 3.299 123.978 120.570 0.180 0.000 2.472 10 I HA 0.497 nan 4.170 nan 0.000 0.290 10 I C -1.565 174.598 176.117 0.076 0.000 1.016 10 I CA -1.710 59.672 61.300 0.136 0.000 1.348 10 I CB 0.315 38.377 38.000 0.104 0.000 1.417 10 I HN 0.717 9.031 8.210 0.173 0.000 0.521 11 A N 6.115 128.965 122.820 0.050 0.000 2.393 11 A HA 0.697 nan 4.320 nan 0.000 0.306 11 A C -2.149 175.411 177.584 -0.041 0.000 1.050 11 A CA -1.441 50.603 52.037 0.011 0.000 0.724 11 A CB 3.068 22.080 19.000 0.020 0.000 1.248 11 A HN 0.686 8.875 8.150 0.066 0.000 0.424 12 V N 2.780 122.635 119.914 -0.099 0.000 2.347 12 V HA 0.314 nan 4.120 nan 0.000 0.280 12 V C 0.009 176.007 176.094 -0.161 0.000 1.021 12 V CA -0.930 61.235 62.300 -0.226 0.000 0.847 12 V CB -0.632 30.962 31.823 -0.382 0.000 0.990 12 V HN 0.703 8.751 8.190 -0.072 0.099 0.444 13 D N 7.175 127.494 120.400 -0.136 0.000 4.331 13 D HA -0.406 nan 4.640 nan 0.000 0.234 13 D C 0.429 176.702 176.300 -0.046 0.000 1.221 13 D CA 3.385 57.336 54.000 -0.082 0.000 2.279 13 D CB -0.581 40.169 40.800 -0.082 0.000 1.210 13 D HN 1.073 9.243 8.370 -0.144 0.113 0.417 14 G N -3.056 105.720 108.800 -0.041 0.000 2.414 14 G HA2 0.044 nan 3.960 nan 0.000 0.198 14 G HA3 0.044 nan 3.960 nan 0.000 0.198 14 G C -0.644 174.247 174.900 -0.016 0.000 1.399 14 G CA 0.313 45.401 45.100 -0.020 0.000 0.618 14 G HN -0.193 8.034 8.290 -0.053 0.031 1.054 15 E N 2.713 122.899 120.200 -0.023 0.000 2.415 15 E HA 0.189 nan 4.350 nan 0.000 0.260 15 E C -1.876 174.720 176.600 -0.006 0.000 1.016 15 E CA -3.334 53.058 56.400 -0.012 0.000 0.924 15 E CB -1.139 28.553 29.700 -0.013 0.000 0.961 15 E HN -0.468 7.872 8.360 -0.034 0.000 0.459 16 P HA -0.052 nan 4.420 nan 0.000 0.263 16 P C -1.423 175.891 177.300 0.024 0.000 1.195 16 P CA 0.539 63.652 63.100 0.022 0.000 0.762 16 P CB 0.429 32.145 31.700 0.026 0.000 0.799 17 L N 4.723 125.965 121.223 0.032 0.000 2.362 17 L HA 0.383 nan 4.340 nan 0.000 0.204 17 L C -0.474 176.423 176.870 0.044 0.000 1.060 17 L CA -0.178 54.686 54.840 0.041 0.000 0.827 17 L CB 1.777 43.865 42.059 0.047 0.000 1.027 17 L HN 0.501 8.753 8.230 0.037 0.000 0.474 18 G N -3.147 105.683 108.800 0.051 0.000 2.337 18 G HA2 -0.131 nan 3.960 nan 0.000 0.298 18 G HA3 -0.131 nan 3.960 nan 0.000 0.298 18 G C -3.468 171.473 174.900 0.069 0.000 1.335 18 G CA -0.394 44.733 45.100 0.045 0.000 0.875 18 G HN -0.943 7.383 8.290 0.061 0.000 0.579 19 R N -0.654 119.876 120.500 0.050 0.000 2.460 19 R HA 0.837 nan 4.340 nan 0.000 0.303 19 R C -1.074 175.231 176.300 0.009 0.000 0.968 19 R CA -0.930 55.217 56.100 0.077 0.000 0.889 19 R CB 1.796 32.121 30.300 0.041 0.000 1.123 19 R HN 0.103 8.387 8.270 0.022 0.000 0.455 20 V N 7.047 126.949 119.914 -0.019 0.000 2.448 20 V HA 0.478 nan 4.120 nan 0.000 0.295 20 V C -1.496 174.318 176.094 -0.467 0.000 1.025 20 V CA -1.373 60.766 62.300 -0.268 0.000 0.859 20 V CB 1.623 33.240 31.823 -0.343 0.000 0.988 20 V HN 0.859 9.105 8.190 0.094 0.000 0.431 21 S N 4.431 119.851 115.700 -0.466 0.000 2.549 21 S HA 0.950 nan 4.470 nan 0.000 0.297 21 S C -0.954 173.296 174.600 -0.583 0.000 1.115 21 S CA -2.183 55.788 58.200 -0.381 0.000 1.059 21 S CB 2.007 65.126 63.200 -0.135 0.000 1.046 21 S HN 0.745 8.726 8.310 -0.369 0.107 0.506 22 F N 0.457 120.333 119.950 -0.124 0.000 2.540 22 F HA 0.584 nan 4.527 nan 0.000 0.317 22 F C -1.364 174.307 175.800 -0.216 0.000 1.104 22 F CA -1.263 56.601 58.000 -0.226 0.000 0.913 22 F CB 3.656 42.460 39.000 -0.327 0.000 1.170 22 F HN 1.002 9.271 8.300 -0.050 0.000 0.450 23 E N 2.578 122.713 120.200 -0.108 0.000 2.227 23 E HA 0.643 nan 4.350 nan 0.000 0.282 23 E C -1.371 174.966 176.600 -0.439 0.000 1.015 23 E CA -1.464 54.821 56.400 -0.193 0.000 0.823 23 E CB 2.435 32.030 29.700 -0.176 0.000 1.081 23 E HN 0.672 8.947 8.360 -0.143 0.000 0.396 24 L N 5.069 126.120 121.223 -0.285 0.000 2.296 24 L HA 0.387 nan 4.340 nan 0.000 0.286 24 L C -0.064 176.725 176.870 -0.135 0.000 1.023 24 L CA -1.511 53.152 54.840 -0.294 0.000 0.812 24 L CB 1.366 43.393 42.059 -0.052 0.000 1.223 24 L HN 0.574 8.727 8.230 -0.129 0.000 0.421 25 F N 4.046 123.990 119.950 -0.010 0.000 2.659 25 F HA 0.089 nan 4.527 nan 0.000 0.360 25 F C -0.179 175.637 175.800 0.026 0.000 1.218 25 F CA -2.440 55.560 58.000 -0.000 0.000 1.317 25 F CB -2.755 36.231 39.000 -0.024 0.000 1.697 25 F HN 0.841 8.886 8.300 -0.246 0.108 0.637 26 A N 3.451 126.391 122.820 0.200 0.000 2.168 26 A HA -0.221 nan 4.320 nan 0.000 0.215 26 A C 0.532 178.173 177.584 0.095 0.000 1.152 26 A CA 2.301 54.413 52.037 0.125 0.000 0.716 26 A CB -0.745 18.311 19.000 0.092 0.000 0.794 26 A HN -0.002 8.347 8.150 0.191 -0.084 0.465 27 D N -3.031 117.429 120.400 0.099 0.000 2.317 27 D HA -0.152 nan 4.640 nan 0.000 0.211 27 D C 0.862 177.179 176.300 0.028 0.000 0.966 27 D CA 1.497 55.527 54.000 0.050 0.000 0.876 27 D CB 0.071 40.891 40.800 0.034 0.000 0.927 27 D HN -0.242 8.368 8.370 0.141 -0.156 0.519 28 K N -2.116 118.312 120.400 0.046 0.000 2.312 28 K HA 0.219 nan 4.320 nan 0.000 0.206 28 K C 0.980 177.603 176.600 0.039 0.000 1.121 28 K CA 0.367 56.666 56.287 0.019 0.000 0.923 28 K CB 2.595 35.088 32.500 -0.012 0.000 1.162 28 K HN -0.485 7.679 8.250 0.097 0.144 0.478 29 V N -3.427 116.538 119.914 0.085 0.000 2.225 29 V HA 0.610 nan 4.120 nan 0.000 0.264 29 V C -1.760 174.384 176.094 0.083 0.000 1.067 29 V CA -3.678 58.667 62.300 0.074 0.000 0.903 29 V CB -1.315 30.566 31.823 0.098 0.000 1.136 29 V HN 0.027 8.297 8.190 0.134 0.000 0.456 30 P HA -0.165 nan 4.420 nan 0.000 0.217 30 P C 1.277 178.605 177.300 0.046 0.000 1.150 30 P CA 2.846 65.977 63.100 0.052 0.000 0.832 30 P CB 0.257 31.976 31.700 0.031 0.000 0.787 31 K N -2.049 118.363 120.400 0.020 0.000 2.103 31 K HA -0.216 nan 4.320 nan 0.000 0.204 31 K C 2.500 179.137 176.600 0.062 0.000 1.052 31 K CA 3.479 59.759 56.287 -0.012 0.000 0.945 31 K CB 0.088 32.500 32.500 -0.147 0.000 0.722 31 K HN -0.186 8.560 8.250 0.015 -0.488 0.443 32 T N 1.633 116.252 114.554 0.107 0.000 2.812 32 T HA -0.178 nan 4.350 nan 0.000 0.264 32 T C 1.643 176.321 174.700 -0.036 0.000 1.042 32 T CA 4.470 66.628 62.100 0.097 0.000 1.140 32 T CB -0.436 68.464 68.868 0.054 0.000 0.870 32 T HN 0.038 8.679 8.240 0.097 -0.342 0.445 33 A N 1.033 123.892 122.820 0.065 0.000 1.902 33 A HA -0.254 nan 4.320 nan 0.000 0.217 33 A C 1.579 179.229 177.584 0.110 0.000 1.181 33 A CA 3.313 55.432 52.037 0.136 0.000 0.623 33 A CB -0.819 18.268 19.000 0.145 0.000 0.818 33 A HN 0.037 8.243 8.150 0.093 0.000 0.443 34 E N -1.522 118.721 120.200 0.072 0.000 2.110 34 E HA -0.366 nan 4.350 nan 0.000 0.193 34 E C 2.026 178.607 176.600 -0.031 0.000 0.988 34 E CA 2.473 58.897 56.400 0.038 0.000 0.804 34 E CB -0.323 29.414 29.700 0.061 0.000 0.745 34 E HN -0.146 8.259 8.360 0.075 0.000 0.458 35 N N -0.284 118.375 118.700 -0.067 0.000 2.084 35 N HA -0.278 nan 4.740 nan 0.000 0.190 35 N C 1.934 177.416 175.510 -0.046 0.000 1.030 35 N CA 3.265 56.193 53.050 -0.202 0.000 0.849 35 N CB 0.010 38.346 38.487 -0.252 0.000 1.012 35 N HN -0.626 7.738 8.380 -0.010 0.010 0.423 36 F N 0.834 120.732 119.950 -0.086 0.000 2.134 36 F HA -0.328 nan 4.527 nan 0.000 0.299 36 F C 1.769 177.570 175.800 0.001 0.000 1.097 36 F CA 3.596 61.618 58.000 0.036 0.000 1.264 36 F CB 0.372 39.454 39.000 0.136 0.000 1.001 36 F HN -0.488 7.910 8.300 0.164 0.000 0.479 37 R N -0.203 120.410 120.500 0.188 0.000 2.082 37 R HA -0.522 nan 4.340 nan 0.000 0.234 37 R C 1.968 178.215 176.300 -0.088 0.000 1.136 37 R CA 3.670 59.807 56.100 0.062 0.000 0.935 37 R CB -0.064 30.271 30.300 0.058 0.000 0.842 37 R HN 0.324 8.727 8.270 0.222 0.000 0.430 38 A N -1.835 120.900 122.820 -0.141 0.000 2.024 38 A HA -0.208 nan 4.320 nan 0.000 0.220 38 A C 2.601 179.975 177.584 -0.350 0.000 1.164 38 A CA 2.818 54.715 52.037 -0.233 0.000 0.643 38 A CB -0.777 18.065 19.000 -0.264 0.000 0.806 38 A HN 0.027 8.112 8.150 -0.109 0.000 0.451 39 L N -3.334 117.638 121.223 -0.418 0.000 2.240 39 L HA -0.283 nan 4.340 nan 0.000 0.211 39 L C 2.106 178.614 176.870 -0.603 0.000 1.106 39 L CA 2.539 56.978 54.840 -0.668 0.000 0.793 39 L CB -0.249 41.202 42.059 -1.013 0.000 0.927 39 L HN -0.047 7.877 8.230 -0.337 0.104 0.446 40 S N -0.011 115.474 115.700 -0.358 0.000 2.428 40 S HA -0.164 nan 4.470 nan 0.000 0.230 40 S C 1.539 176.029 174.600 -0.183 0.000 1.014 40 S CA 3.756 61.869 58.200 -0.145 0.000 0.957 40 S CB -0.021 63.132 63.200 -0.078 0.000 0.784 40 S HN 0.124 8.138 8.310 -0.327 0.100 0.499 41 T N -5.685 108.749 114.554 -0.201 0.000 3.035 41 T HA 0.176 nan 4.350 nan 0.000 0.259 41 T C 1.594 176.175 174.700 -0.199 0.000 1.078 41 T CA 0.292 62.292 62.100 -0.166 0.000 1.132 41 T CB 0.527 69.316 68.868 -0.132 0.000 0.900 41 T HN -0.369 7.741 8.240 -0.216 0.000 0.480 42 G N 3.334 111.962 108.800 -0.286 0.000 2.159 42 G HA2 -0.380 nan 3.960 nan 0.000 0.256 42 G HA3 -0.380 nan 3.960 nan 0.000 0.256 42 G C 0.465 175.174 174.900 -0.319 0.000 0.977 42 G CA 0.323 45.228 45.100 -0.325 0.000 0.652 42 G HN -0.171 7.921 8.290 -0.330 0.000 0.531 43 E N 0.103 120.133 120.200 -0.284 0.000 2.463 43 E HA -0.204 nan 4.350 nan 0.000 0.201 43 E C 0.564 176.988 176.600 -0.293 0.000 1.045 43 E CA 1.927 58.184 56.400 -0.239 0.000 0.872 43 E CB -0.461 29.128 29.700 -0.186 0.000 0.797 43 E HN -0.233 7.917 8.360 -0.272 0.047 0.538 44 K N -3.184 116.938 120.400 -0.463 0.000 2.358 44 K HA 0.118 nan 4.320 nan 0.000 0.200 44 K C 0.300 176.581 176.600 -0.532 0.000 1.030 44 K CA -0.983 54.988 56.287 -0.526 0.000 1.097 44 K CB 0.171 32.219 32.500 -0.753 0.000 0.862 44 K HN -0.420 7.418 8.250 -0.556 0.078 0.534 45 G N -0.040 108.506 108.800 -0.424 0.000 2.284 45 G HA2 -0.382 nan 3.960 nan 0.000 0.216 45 G HA3 -0.382 nan 3.960 nan 0.000 0.216 45 G C -1.414 173.396 174.900 -0.150 0.000 1.009 45 G CA 0.329 45.301 45.100 -0.212 0.000 0.625 45 G HN 0.198 8.195 8.290 -0.401 0.053 0.501 46 F N -3.029 116.793 119.950 -0.214 0.000 2.654 46 F HA 0.573 nan 4.527 nan 0.000 0.334 46 F C -1.792 173.665 175.800 -0.573 0.000 1.078 46 F CA -2.881 54.917 58.000 -0.337 0.000 0.986 46 F CB 1.968 40.828 39.000 -0.235 0.000 1.362 46 F HN -0.667 6.916 8.300 -1.085 0.067 0.498 47 G N -2.415 105.934 108.800 -0.753 0.000 2.333 47 G HA2 -0.131 nan 3.960 nan 0.000 0.288 47 G HA3 -0.131 nan 3.960 nan 0.000 0.288 47 G C -1.484 172.916 174.900 -0.833 0.000 1.286 47 G CA 0.115 44.665 45.100 -0.917 0.000 0.865 47 G HN -0.574 7.213 8.290 -0.837 0.000 0.506 48 Y N -1.574 118.469 120.300 -0.428 0.000 2.395 48 Y HA -0.144 nan 4.550 nan 0.000 0.293 48 Y C 0.896 176.643 175.900 -0.255 0.000 1.123 48 Y CA 0.065 57.990 58.100 -0.292 0.000 1.227 48 Y CB 0.880 39.139 38.460 -0.335 0.000 1.012 48 Y HN 0.203 8.175 8.280 -0.512 0.000 0.552 49 K N 0.371 120.713 120.400 -0.097 0.000 2.437 49 K HA -0.420 nan 4.320 nan 0.000 0.277 49 K C 0.733 177.316 176.600 -0.028 0.000 1.073 49 K CA 2.174 58.415 56.287 -0.076 0.000 1.105 49 K CB -0.563 31.890 32.500 -0.078 0.000 0.881 49 K HN -0.367 7.793 8.250 -0.150 0.000 0.475 50 G N 5.921 114.716 108.800 -0.007 0.000 2.194 50 G HA2 -0.260 nan 3.960 nan 0.000 0.236 50 G HA3 -0.260 nan 3.960 nan 0.000 0.236 50 G C -0.296 174.651 174.900 0.079 0.000 0.987 50 G CA -0.089 45.031 45.100 0.034 0.000 0.635 50 G HN 0.778 9.049 8.290 -0.031 0.000 0.520 51 S N 0.903 116.655 115.700 0.087 0.000 2.632 51 S HA 0.342 nan 4.470 nan 0.000 0.267 51 S C -0.636 174.017 174.600 0.087 0.000 1.276 51 S CA -0.728 57.562 58.200 0.150 0.000 0.998 51 S CB 2.324 65.639 63.200 0.192 0.000 0.953 51 S HN -0.103 8.178 8.310 0.037 0.051 0.547 52 C N -3.109 116.265 119.300 0.123 0.000 2.630 52 C HA 0.932 nan 4.460 nan 0.000 0.346 52 C C -0.379 174.663 174.990 0.086 0.000 1.245 52 C CA -2.965 56.144 59.018 0.151 0.000 1.804 52 C CB 3.284 31.125 27.740 0.167 0.000 2.279 52 C HN 0.179 8.519 8.230 0.182 0.000 0.498 53 F N 1.383 121.366 119.950 0.054 0.000 2.404 53 F HA 0.094 nan 4.527 nan 0.000 0.359 53 F C 0.382 176.181 175.800 -0.002 0.000 1.134 53 F CA -0.405 57.592 58.000 -0.005 0.000 1.160 53 F CB -0.166 38.833 39.000 -0.002 0.000 1.186 53 F HN 0.368 9.000 8.300 0.553 0.000 0.526 54 H N 2.075 121.195 119.070 0.082 0.000 2.551 54 H HA 0.001 nan 4.556 nan 0.000 0.266 54 H C -0.382 174.988 175.328 0.071 0.000 0.977 54 H CA 0.059 56.148 56.048 0.069 0.000 1.163 54 H CB 0.819 30.597 29.762 0.027 0.000 1.381 54 H HN -0.168 8.047 8.280 -0.108 0.000 0.581 55 R N -1.051 119.295 120.500 -0.256 0.000 2.549 55 R HA 0.273 nan 4.340 nan 0.000 0.291 55 R C -2.893 173.358 176.300 -0.082 0.000 1.164 55 R CA 0.031 56.041 56.100 -0.150 0.000 0.973 55 R CB 2.677 32.826 30.300 -0.252 0.000 1.210 55 R HN -0.908 7.148 8.270 -0.271 0.052 0.422 56 I N 7.438 128.012 120.570 0.006 0.000 2.447 56 I HA 0.618 nan 4.170 nan 0.000 0.287 56 I C -1.944 174.196 176.117 0.040 0.000 1.023 56 I CA -0.865 60.449 61.300 0.023 0.000 1.083 56 I CB 3.549 41.584 38.000 0.058 0.000 1.245 56 I HN 0.789 8.914 8.210 0.031 0.103 0.434 57 I N 6.814 127.412 120.570 0.046 0.000 2.382 57 I HA 0.399 nan 4.170 nan 0.000 0.285 57 I C -2.540 173.654 176.117 0.129 0.000 1.007 57 I CA -3.486 57.884 61.300 0.117 0.000 1.142 57 I CB 2.531 40.675 38.000 0.240 0.000 1.289 57 I HN 0.747 8.958 8.210 0.002 0.000 0.453 58 P HA -0.190 nan 4.420 nan 0.000 0.262 58 P C -0.326 177.044 177.300 0.118 0.000 1.182 58 P CA 1.168 64.313 63.100 0.076 0.000 0.761 58 P CB -0.367 31.355 31.700 0.037 0.000 0.795 59 G N 1.970 110.842 108.800 0.121 0.000 2.148 59 G HA2 -0.406 nan 3.960 nan 0.000 0.254 59 G HA3 -0.406 nan 3.960 nan 0.000 0.254 59 G C -1.329 173.735 174.900 0.272 0.000 0.981 59 G CA 0.622 45.813 45.100 0.152 0.000 0.670 59 G HN 0.289 9.176 8.290 0.092 -0.541 0.528 60 F N 0.259 120.263 119.950 0.091 0.000 1.885 60 F HA 0.569 nan 4.527 nan 0.000 0.228 60 F C -2.441 173.426 175.800 0.112 0.000 1.217 60 F CA -0.386 57.687 58.000 0.121 0.000 1.307 60 F CB 1.926 40.993 39.000 0.113 0.000 1.822 60 F HN -0.550 7.847 8.300 0.248 0.051 0.336 61 M N -7.081 112.388 119.600 -0.220 0.000 2.853 61 M HA 0.346 nan 4.480 nan 0.000 0.273 61 M C -2.884 173.332 176.300 -0.140 0.000 1.128 61 M CA -0.722 54.431 55.300 -0.245 0.000 0.814 61 M CB 3.013 35.310 32.600 -0.504 0.000 1.667 61 M HN -0.207 8.032 8.290 -0.085 0.000 0.519 62 C N -0.067 119.239 119.300 0.010 0.000 2.322 62 C HA 0.741 nan 4.460 nan 0.000 0.324 62 C C -1.442 173.646 174.990 0.163 0.000 1.284 62 C CA -1.229 57.850 59.018 0.102 0.000 1.606 62 C CB 0.297 28.113 27.740 0.127 0.000 2.251 62 C HN 0.545 8.821 8.230 0.077 0.000 0.502 63 Q N 5.050 124.854 119.800 0.007 0.000 2.316 63 Q HA 0.795 nan 4.340 nan 0.000 0.264 63 Q C -1.682 174.039 176.000 -0.465 0.000 0.987 63 Q CA -1.512 54.154 55.803 -0.228 0.000 0.852 63 Q CB 3.424 31.979 28.738 -0.306 0.000 1.287 63 Q HN 0.815 9.064 8.270 -0.035 0.000 0.448 64 G N 1.330 109.605 108.800 -0.876 0.000 2.870 64 G HA2 0.724 nan 3.960 nan 0.000 0.299 64 G HA3 0.724 nan 3.960 nan 0.000 0.299 64 G C -2.139 172.267 174.900 -0.823 0.000 1.324 64 G CA -0.868 43.659 45.100 -0.955 0.000 0.808 64 G HN 0.331 7.948 8.290 -1.122 0.000 0.535 65 G N -2.787 105.788 108.800 -0.374 0.000 2.201 65 G HA2 -0.408 nan 3.960 nan 0.000 0.212 65 G HA3 -0.408 nan 3.960 nan 0.000 0.212 65 G C -1.356 173.660 174.900 0.194 0.000 0.994 65 G CA 0.106 45.305 45.100 0.164 0.000 0.644 65 G HN 0.242 8.315 8.290 -0.363 0.000 0.508 66 D N 1.696 122.091 120.400 -0.008 0.000 2.483 66 D HA 0.078 nan 4.640 nan 0.000 0.220 66 D C 0.157 176.308 176.300 -0.249 0.000 1.173 66 D CA -1.721 52.157 54.000 -0.203 0.000 0.964 66 D CB -1.329 39.289 40.800 -0.303 0.000 1.046 66 D HN -0.186 8.128 8.370 -0.006 0.052 0.517 67 F N 1.256 121.127 119.950 -0.133 0.000 2.773 67 F HA 0.335 nan 4.527 nan 0.000 0.304 67 F C -0.512 175.044 175.800 -0.406 0.000 1.129 67 F CA -0.578 57.295 58.000 -0.211 0.000 1.378 67 F CB -0.606 38.397 39.000 0.005 0.000 1.095 67 F HN -0.531 7.411 8.300 -0.546 0.030 0.565 68 T N -4.253 109.944 114.554 -0.594 0.000 2.999 68 T HA 0.157 nan 4.350 nan 0.000 0.247 68 T C 1.326 175.826 174.700 -0.333 0.000 1.012 68 T CA 0.393 62.261 62.100 -0.388 0.000 1.048 68 T CB 1.088 69.741 68.868 -0.359 0.000 1.020 68 T HN -0.197 7.850 8.240 -0.649 -0.196 0.478 69 R N -1.103 119.167 120.500 -0.383 0.000 2.394 69 R HA 0.266 nan 4.340 nan 0.000 0.220 69 R C -0.407 175.838 176.300 -0.091 0.000 0.887 69 R CA -1.300 54.703 56.100 -0.162 0.000 1.034 69 R CB 1.184 31.391 30.300 -0.155 0.000 1.179 69 R HN -0.011 8.381 8.270 -0.444 -0.389 0.561 70 H N -2.531 116.468 119.070 -0.118 0.000 3.179 70 H HA -0.280 nan 4.556 nan 0.000 0.250 70 H C -0.347 174.887 175.328 -0.155 0.000 1.142 70 H CA 1.484 57.477 56.048 -0.092 0.000 1.165 70 H CB -1.921 27.827 29.762 -0.022 0.000 1.253 70 H HN -0.277 8.046 8.280 -0.504 -0.345 0.325 71 N N -3.158 115.413 118.700 -0.216 0.000 2.118 71 N HA 0.054 nan 4.740 nan 0.000 0.226 71 N C 0.451 175.666 175.510 -0.492 0.000 1.305 71 N CA -0.589 52.313 53.050 -0.246 0.000 0.890 71 N CB 0.907 39.342 38.487 -0.088 0.000 1.118 71 N HN -0.526 7.815 8.380 -0.250 -0.111 0.511 72 G N -0.286 108.076 108.800 -0.730 0.000 2.184 72 G HA2 -0.199 nan 3.960 nan 0.000 0.206 72 G HA3 -0.199 nan 3.960 nan 0.000 0.206 72 G C 0.305 175.076 174.900 -0.214 0.000 0.995 72 G CA 0.553 45.330 45.100 -0.539 0.000 0.651 72 G HN 0.135 8.368 8.290 -0.616 -0.313 0.511 73 T N -3.045 111.391 114.554 -0.196 0.000 3.054 73 T HA 0.290 nan 4.350 nan 0.000 0.255 73 T C 0.019 174.636 174.700 -0.138 0.000 1.035 73 T CA -0.822 61.204 62.100 -0.123 0.000 0.941 73 T CB 0.806 69.620 68.868 -0.090 0.000 1.026 73 T HN -0.207 8.245 8.240 -0.237 -0.354 0.533 74 G N 1.503 110.184 108.800 -0.198 0.000 3.252 74 G HA2 0.487 nan 3.960 nan 0.000 0.181 74 G HA3 0.487 nan 3.960 nan 0.000 0.181 74 G C -1.409 173.319 174.900 -0.286 0.000 1.187 74 G CA -1.023 43.937 45.100 -0.234 0.000 0.886 74 G HN -0.545 7.923 8.290 -0.237 -0.320 0.615 75 G N -1.686 106.839 108.800 -0.459 0.000 2.629 75 G HA2 -0.198 nan 3.960 nan 0.000 0.686 75 G HA3 -0.198 nan 3.960 nan 0.000 0.686 75 G C -2.389 172.240 174.900 -0.452 0.000 1.232 75 G CA -0.445 44.263 45.100 -0.652 0.000 0.803 75 G HN -0.312 7.697 8.290 -0.469 0.000 0.638 76 K N -1.181 118.975 120.400 -0.406 0.000 2.555 76 K HA 0.602 nan 4.320 nan 0.000 0.279 76 K C -1.660 174.986 176.600 0.078 0.000 0.986 76 K CA -1.496 54.708 56.287 -0.139 0.000 0.880 76 K CB 3.473 35.825 32.500 -0.246 0.000 1.474 76 K HN -0.252 7.659 8.250 -0.566 0.000 0.433 77 S N -1.477 114.300 115.700 0.128 0.000 2.745 77 S HA 0.549 nan 4.470 nan 0.000 0.292 77 S C 1.902 176.531 174.600 0.049 0.000 1.133 77 S CA -1.169 57.110 58.200 0.131 0.000 0.998 77 S CB 3.620 66.942 63.200 0.204 0.000 1.087 77 S HN 0.215 8.585 8.310 0.100 0.000 0.551 78 I N -5.208 115.234 120.570 -0.212 0.000 3.001 78 I HA -0.096 nan 4.170 nan 0.000 0.268 78 I C -0.232 175.704 176.117 -0.302 0.000 1.267 78 I CA 2.210 63.380 61.300 -0.216 0.000 1.472 78 I CB -0.242 37.477 38.000 -0.468 0.000 1.089 78 I HN 0.687 9.031 8.210 -0.396 -0.371 0.468 79 Y N -1.344 118.929 120.300 -0.045 0.000 2.482 79 Y HA 0.096 nan 4.550 nan 0.000 0.270 79 Y C 0.242 176.155 175.900 0.022 0.000 1.152 79 Y CA -0.993 57.078 58.100 -0.047 0.000 1.292 79 Y CB 0.579 38.957 38.460 -0.137 0.000 1.070 79 Y HN -0.648 7.329 8.280 -0.402 0.063 0.528 80 G N -1.243 107.640 108.800 0.140 0.000 2.302 80 G HA2 -0.143 nan 3.960 nan 0.000 0.276 80 G HA3 -0.143 nan 3.960 nan 0.000 0.276 80 G C -1.631 173.323 174.900 0.089 0.000 1.316 80 G CA -0.429 44.731 45.100 0.100 0.000 0.988 80 G HN -0.924 7.282 8.290 0.099 0.143 0.479 81 E N -1.800 118.433 120.200 0.055 0.000 2.204 81 E HA -0.304 nan 4.350 nan 0.000 0.195 81 E C -0.816 175.832 176.600 0.079 0.000 0.990 81 E CA 1.898 58.317 56.400 0.031 0.000 0.821 81 E CB 0.008 29.712 29.700 0.006 0.000 0.750 81 E HN 0.471 8.860 8.360 0.048 0.000 0.477 82 K N -4.434 116.049 120.400 0.139 0.000 2.555 82 K HA 0.374 nan 4.320 nan 0.000 0.279 82 K C -2.218 174.561 176.600 0.297 0.000 0.986 82 K CA -1.747 54.640 56.287 0.166 0.000 0.880 82 K CB 2.834 35.374 32.500 0.067 0.000 1.474 82 K HN -0.764 7.550 8.250 0.147 0.024 0.433 83 F N -4.299 115.695 119.950 0.072 0.000 2.645 83 F HA 0.403 nan 4.527 nan 0.000 0.310 83 F C -2.211 173.601 175.800 0.021 0.000 1.102 83 F CA -1.653 56.380 58.000 0.055 0.000 0.952 83 F CB 2.453 41.526 39.000 0.122 0.000 1.326 83 F HN 0.455 8.774 8.300 0.033 0.000 0.456 84 E N -0.873 119.367 120.200 0.066 0.000 2.438 84 E HA -0.215 nan 4.350 nan 0.000 0.261 84 E C -0.446 176.062 176.600 -0.153 0.000 1.103 84 E CA 0.596 56.976 56.400 -0.032 0.000 0.959 84 E CB 0.192 29.904 29.700 0.020 0.000 0.958 84 E HN 0.179 8.671 8.360 0.221 0.000 0.447 85 D N 2.714 123.027 120.400 -0.145 0.000 2.325 85 D HA -0.012 nan 4.640 nan 0.000 0.251 85 D C -0.289 175.864 176.300 -0.244 0.000 1.196 85 D CA 0.758 54.612 54.000 -0.243 0.000 0.866 85 D CB 0.427 41.109 40.800 -0.197 0.000 1.101 85 D HN -0.070 8.604 8.370 -0.079 -0.352 0.476 86 E N 5.916 125.985 120.200 -0.218 0.000 2.031 86 E HA -0.350 nan 4.350 nan 0.000 0.193 86 E C -1.071 175.410 176.600 -0.199 0.000 0.994 86 E CA 2.273 58.592 56.400 -0.135 0.000 0.800 86 E CB 0.619 30.288 29.700 -0.052 0.000 0.752 86 E HN 0.688 8.921 8.360 -0.211 0.000 0.447 87 N N -6.607 111.872 118.700 -0.367 0.000 3.501 87 N HA -0.068 nan 4.740 nan 0.000 0.235 87 N C -1.765 173.403 175.510 -0.570 0.000 1.442 87 N CA -0.306 52.546 53.050 -0.330 0.000 0.872 87 N CB 0.769 39.191 38.487 -0.108 0.000 1.414 87 N HN -0.631 7.466 8.380 -0.471 0.000 0.485 88 F N -2.883 117.085 119.950 0.031 0.000 2.831 88 F HA 0.420 nan 4.527 nan 0.000 0.355 88 F C 0.032 175.847 175.800 0.025 0.000 1.341 88 F CA -1.449 56.574 58.000 0.038 0.000 1.201 88 F CB -0.508 38.518 39.000 0.044 0.000 1.058 88 F HN 0.355 8.705 8.300 0.084 0.000 0.514 89 I N 2.077 122.700 120.570 0.088 0.000 2.202 89 I HA -0.313 nan 4.170 nan 0.000 0.242 89 I C 0.284 176.424 176.117 0.038 0.000 1.091 89 I CA 4.227 65.559 61.300 0.053 0.000 1.368 89 I CB 0.292 38.295 38.000 0.005 0.000 1.058 89 I HN -0.013 8.504 8.210 0.022 -0.293 0.410 90 L N -2.501 118.734 121.223 0.020 0.000 2.395 90 L HA 0.056 nan 4.340 nan 0.000 0.269 90 L C -0.879 175.994 176.870 0.006 0.000 1.133 90 L CA -0.219 54.610 54.840 -0.018 0.000 0.812 90 L CB 0.369 42.403 42.059 -0.043 0.000 1.125 90 L HN -0.225 8.021 8.230 0.026 0.000 0.452 91 K N -0.758 119.632 120.400 -0.017 0.000 2.185 91 K HA 0.343 nan 4.320 nan 0.000 0.240 91 K C -0.678 175.883 176.600 -0.065 0.000 0.983 91 K CA -2.012 54.283 56.287 0.013 0.000 0.873 91 K CB 1.558 34.088 32.500 0.049 0.000 1.118 91 K HN -0.129 8.100 8.250 -0.035 0.000 0.441 92 H N 2.018 121.105 119.070 0.029 0.000 3.014 92 H HA 0.144 nan 4.556 nan 0.000 0.266 92 H C 0.409 175.732 175.328 -0.008 0.000 1.455 92 H CA 0.105 56.154 56.048 0.002 0.000 1.402 92 H CB -1.192 28.555 29.762 -0.025 0.000 1.626 92 H HN 0.378 9.280 8.280 0.238 -0.478 0.520 93 T N -0.540 114.048 114.554 0.056 0.000 3.054 93 T HA 0.107 nan 4.350 nan 0.000 0.259 93 T C -0.254 174.475 174.700 0.050 0.000 1.092 93 T CA 0.476 62.604 62.100 0.047 0.000 1.121 93 T CB 0.575 69.458 68.868 0.024 0.000 0.912 93 T HN -0.110 8.139 8.240 0.014 0.000 0.489 94 G N 0.577 109.409 108.800 0.053 0.000 2.428 94 G HA2 0.192 nan 3.960 nan 0.000 0.304 94 G HA3 0.192 nan 3.960 nan 0.000 0.304 94 G C -3.591 171.345 174.900 0.059 0.000 1.303 94 G CA -0.738 44.395 45.100 0.055 0.000 0.825 94 G HN -0.751 7.570 8.290 0.052 0.000 0.484 95 P HA -0.222 nan 4.420 nan 0.000 0.264 95 P C 0.029 177.354 177.300 0.041 0.000 1.183 95 P CA 1.042 64.177 63.100 0.058 0.000 0.763 95 P CB -0.229 31.503 31.700 0.053 0.000 0.807 96 G N 2.415 111.240 108.800 0.042 0.000 2.194 96 G HA2 -0.438 nan 3.960 nan 0.000 0.236 96 G HA3 -0.438 nan 3.960 nan 0.000 0.236 96 G C -0.483 174.408 174.900 -0.015 0.000 0.987 96 G CA 0.055 45.172 45.100 0.028 0.000 0.635 96 G HN 0.851 9.075 8.290 0.057 0.100 0.520 97 I N 2.471 123.022 120.570 -0.032 0.000 2.648 97 I HA 0.048 nan 4.170 nan 0.000 0.284 97 I C -1.490 174.478 176.117 -0.249 0.000 1.153 97 I CA -0.601 60.626 61.300 -0.122 0.000 1.426 97 I CB -0.644 37.311 38.000 -0.074 0.000 1.381 97 I HN -0.684 7.473 8.210 0.007 0.058 0.571 98 L N 8.585 129.526 121.223 -0.469 0.000 2.296 98 L HA 0.635 nan 4.340 nan 0.000 0.286 98 L C -2.094 174.240 176.870 -0.892 0.000 1.023 98 L CA -1.118 53.268 54.840 -0.756 0.000 0.812 98 L CB 2.261 43.626 42.059 -1.156 0.000 1.223 98 L HN 0.314 8.166 8.230 -0.469 0.096 0.421 99 S N 4.873 120.120 115.700 -0.755 0.000 2.588 99 S HA 0.719 nan 4.470 nan 0.000 0.275 99 S C -1.757 172.823 174.600 -0.033 0.000 1.130 99 S CA -1.906 56.044 58.200 -0.416 0.000 0.855 99 S CB 2.369 65.216 63.200 -0.588 0.000 1.116 99 S HN 0.506 8.331 8.310 -0.808 0.000 0.472 100 M N 2.375 122.209 119.600 0.390 0.000 2.217 100 M HA 0.217 nan 4.480 nan 0.000 0.354 100 M C -0.817 175.855 176.300 0.620 0.000 1.225 100 M CA -1.910 53.649 55.300 0.432 0.000 1.137 100 M CB -0.306 32.426 32.600 0.220 0.000 1.576 100 M HN 0.350 8.892 8.290 0.420 0.000 0.461 101 A N 3.600 126.760 122.820 0.568 0.000 2.286 101 A HA 0.217 nan 4.320 nan 0.000 0.286 101 A C -2.238 175.565 177.584 0.366 0.000 1.097 101 A CA -0.872 51.483 52.037 0.530 0.000 0.821 101 A CB 0.986 20.185 19.000 0.332 0.000 1.076 101 A HN 0.514 8.838 8.150 0.467 0.106 0.490 102 N N -2.527 116.369 118.700 0.327 0.000 3.243 102 N HA 0.276 nan 4.740 nan 0.000 0.280 102 N C -1.843 173.744 175.510 0.129 0.000 1.545 102 N CA -0.588 52.555 53.050 0.156 0.000 0.854 102 N CB 1.662 40.188 38.487 0.064 0.000 1.612 102 N HN -0.255 8.367 8.380 0.403 0.000 0.577 103 A N -1.339 121.521 122.820 0.065 0.000 2.985 103 A HA 0.351 nan 4.320 nan 0.000 0.303 103 A C -0.830 176.775 177.584 0.035 0.000 1.048 103 A CA -0.545 51.524 52.037 0.054 0.000 1.016 103 A CB -0.070 18.949 19.000 0.031 0.000 1.118 103 A HN 0.191 8.363 8.150 0.037 0.000 0.529 104 G N 0.280 109.099 108.800 0.030 0.000 2.631 104 G HA2 -0.212 nan 3.960 nan 0.000 0.504 104 G HA3 -0.212 nan 3.960 nan 0.000 0.504 104 G C -3.091 171.805 174.900 -0.006 0.000 1.306 104 G CA -0.635 44.470 45.100 0.008 0.000 0.897 104 G HN -0.279 8.286 8.290 0.043 -0.250 0.520 105 P HA -0.204 nan 4.420 nan 0.000 0.265 105 P C -0.661 176.640 177.300 0.002 0.000 1.193 105 P CA 0.100 63.210 63.100 0.017 0.000 0.765 105 P CB -0.328 31.389 31.700 0.029 0.000 0.823 106 N N 0.309 119.001 118.700 -0.013 0.000 2.735 106 N HA -0.382 nan 4.740 nan 0.000 0.248 106 N C -0.362 175.109 175.510 -0.063 0.000 1.083 106 N CA 1.692 54.713 53.050 -0.050 0.000 0.703 106 N CB -1.769 36.710 38.487 -0.013 0.000 1.005 106 N HN 0.265 9.108 8.380 0.005 -0.460 0.550 107 T N -7.683 106.825 114.554 -0.077 0.000 3.355 107 T HA 0.197 nan 4.350 nan 0.000 0.276 107 T C -0.235 174.407 174.700 -0.098 0.000 1.003 107 T CA -1.289 60.778 62.100 -0.056 0.000 0.943 107 T CB 0.258 69.117 68.868 -0.016 0.000 1.158 107 T HN -0.407 7.788 8.240 -0.075 0.000 0.513 108 N N 2.397 120.933 118.700 -0.274 0.000 2.492 108 N HA -0.013 nan 4.740 nan 0.000 0.262 108 N C -0.599 174.832 175.510 -0.132 0.000 1.202 108 N CA 1.673 54.493 53.050 -0.384 0.000 0.926 108 N CB 1.298 39.112 38.487 -1.121 0.000 1.078 108 N HN -0.446 7.717 8.380 -0.361 0.000 0.454 109 G N 2.017 110.870 108.800 0.089 0.000 2.710 109 G HA2 0.296 nan 3.960 nan 0.000 0.198 109 G HA3 0.296 nan 3.960 nan 0.000 0.198 109 G C -1.523 173.566 174.900 0.314 0.000 1.797 109 G CA 0.151 45.377 45.100 0.209 0.000 0.759 109 G HN 0.518 8.855 8.290 0.080 0.000 0.808 110 S N -1.375 114.485 115.700 0.267 0.000 2.728 110 S HA 0.040 nan 4.470 nan 0.000 0.257 110 S C 0.033 174.980 174.600 0.579 0.000 1.060 110 S CA 0.252 58.731 58.200 0.464 0.000 1.126 110 S CB 1.501 65.007 63.200 0.511 0.000 1.099 110 S HN 0.088 8.497 8.310 0.165 0.000 0.617 111 Q N 1.064 121.069 119.800 0.341 0.000 2.327 111 Q HA 0.256 nan 4.340 nan 0.000 0.254 111 Q C -1.339 174.886 176.000 0.375 0.000 0.952 111 Q CA 0.431 56.389 55.803 0.258 0.000 0.884 111 Q CB 1.114 29.935 28.738 0.138 0.000 1.224 111 Q HN -0.584 7.826 8.270 0.234 0.000 0.422 112 F N -1.582 118.535 119.950 0.278 0.000 2.715 112 F HA 1.011 nan 4.527 nan 0.000 0.318 112 F C -2.602 173.386 175.800 0.313 0.000 1.141 112 F CA -2.409 55.777 58.000 0.311 0.000 0.950 112 F CB 3.455 42.670 39.000 0.358 0.000 1.374 112 F HN 0.554 8.563 8.300 -0.484 0.000 0.477 113 F N -5.985 114.051 119.950 0.144 0.000 2.613 113 F HA 0.848 nan 4.527 nan 0.000 0.310 113 F C -2.469 173.422 175.800 0.151 0.000 1.085 113 F CA -2.266 55.741 58.000 0.012 0.000 0.945 113 F CB 3.220 42.146 39.000 -0.123 0.000 1.298 113 F HN 0.617 8.960 8.300 0.071 0.000 0.455 114 I N -0.130 120.612 120.570 0.286 0.000 2.362 114 I HA 0.476 nan 4.170 nan 0.000 0.289 114 I C -0.552 175.668 176.117 0.172 0.000 0.994 114 I CA -1.777 59.632 61.300 0.181 0.000 1.158 114 I CB 1.596 39.775 38.000 0.297 0.000 1.315 114 I HN 0.522 8.929 8.210 0.328 0.000 0.451 115 C N 9.248 128.626 119.300 0.130 0.000 2.585 115 C HA 0.133 nan 4.460 nan 0.000 0.406 115 C C 1.304 176.359 174.990 0.108 0.000 1.312 115 C CA 0.483 59.591 59.018 0.150 0.000 1.924 115 C CB -0.895 26.943 27.740 0.163 0.000 2.578 115 C HN 0.835 9.091 8.230 0.043 0.000 0.580 116 T N -0.161 114.459 114.554 0.109 0.000 3.092 116 T HA 0.242 nan 4.350 nan 0.000 0.258 116 T C -0.866 173.904 174.700 0.117 0.000 1.031 116 T CA -0.390 61.769 62.100 0.098 0.000 0.925 116 T CB -0.031 68.887 68.868 0.083 0.000 1.036 116 T HN 0.796 8.981 8.240 0.107 0.119 0.544 117 A N 1.004 123.912 122.820 0.147 0.000 2.593 117 A HA 0.285 nan 4.320 nan 0.000 0.290 117 A C -2.632 175.025 177.584 0.121 0.000 1.126 117 A CA -1.221 50.908 52.037 0.152 0.000 0.695 117 A CB 2.381 21.516 19.000 0.224 0.000 1.290 117 A HN -0.759 7.428 8.150 0.161 0.060 0.414 118 K N -0.787 119.672 120.400 0.098 0.000 2.383 118 K HA -0.049 nan 4.320 nan 0.000 0.286 118 K C -0.505 176.062 176.600 -0.056 0.000 1.051 118 K CA 0.481 56.800 56.287 0.054 0.000 0.974 118 K CB 0.178 32.719 32.500 0.069 0.000 0.968 118 K HN 0.144 8.462 8.250 0.113 0.000 0.475 119 T N 3.310 117.728 114.554 -0.226 0.000 3.377 119 T HA 0.324 nan 4.350 nan 0.000 0.270 119 T C 0.602 174.811 174.700 -0.819 0.000 1.586 119 T CA -1.766 59.773 62.100 -0.935 0.000 1.487 119 T CB -0.975 67.458 68.868 -0.725 0.000 0.994 119 T HN 0.441 8.644 8.240 -0.061 0.000 0.689 120 E N 2.377 122.392 120.200 -0.309 0.000 2.409 120 E HA -0.228 nan 4.350 nan 0.000 0.198 120 E C 1.070 177.661 176.600 -0.016 0.000 1.024 120 E CA 2.286 58.642 56.400 -0.073 0.000 0.861 120 E CB -0.759 28.981 29.700 0.067 0.000 0.788 120 E HN 0.382 8.658 8.360 -0.139 0.000 0.521 121 W N -2.234 119.070 121.300 0.007 0.000 2.468 121 W HA -0.178 nan 4.660 nan 0.000 0.262 121 W C 0.428 176.941 176.519 -0.010 0.000 1.241 121 W CA 0.695 58.032 57.345 -0.013 0.000 1.232 121 W CB -0.745 28.689 29.460 -0.044 0.000 1.124 121 W HN -0.433 7.807 8.180 0.154 0.032 0.597 122 L N -2.720 118.300 121.223 -0.339 0.000 2.567 122 L HA -0.038 nan 4.340 nan 0.000 0.225 122 L C 0.043 176.899 176.870 -0.024 0.000 1.119 122 L CA -0.142 54.572 54.840 -0.211 0.000 0.871 122 L CB -0.500 41.212 42.059 -0.578 0.000 1.036 122 L HN -0.494 7.264 8.230 -0.696 0.054 0.459 123 D N 0.514 120.940 120.400 0.044 0.000 2.488 123 D HA -0.173 nan 4.640 nan 0.000 0.238 123 D C 0.794 177.114 176.300 0.034 0.000 1.138 123 D CA 2.332 56.446 54.000 0.191 0.000 0.873 123 D CB -0.078 40.815 40.800 0.155 0.000 1.183 123 D HN -0.635 7.563 8.370 -0.018 0.161 0.458 124 G N 2.159 110.921 108.800 -0.063 0.000 2.253 124 G HA2 -0.373 nan 3.960 nan 0.000 0.251 124 G HA3 -0.373 nan 3.960 nan 0.000 0.251 124 G C -0.172 174.175 174.900 -0.922 0.000 0.998 124 G CA 1.131 45.903 45.100 -0.546 0.000 0.621 124 G HN 0.561 8.927 8.290 0.127 0.000 0.524 125 K N -1.262 118.942 120.400 -0.327 0.000 2.399 125 K HA 0.156 nan 4.320 nan 0.000 0.196 125 K C -0.460 176.077 176.600 -0.105 0.000 1.103 125 K CA 0.504 56.644 56.287 -0.245 0.000 0.986 125 K CB 1.842 34.289 32.500 -0.088 0.000 0.952 125 K HN -0.470 7.652 8.250 -0.057 0.094 0.541 126 H N -0.808 118.527 119.070 0.443 0.000 2.529 126 H HA 0.138 nan 4.556 nan 0.000 0.348 126 H C -1.437 174.236 175.328 0.574 0.000 1.079 126 H CA -0.751 55.619 56.048 0.536 0.000 1.198 126 H CB 2.373 32.491 29.762 0.592 0.000 1.521 126 H HN -0.668 7.891 8.280 0.466 0.000 0.514 127 V N 4.479 124.625 119.914 0.387 0.000 2.439 127 V HA -0.077 nan 4.120 nan 0.000 0.271 127 V C -0.712 175.512 176.094 0.217 0.000 1.040 127 V CA 0.240 62.635 62.300 0.157 0.000 1.002 127 V CB -0.026 31.758 31.823 -0.065 0.000 1.000 127 V HN 0.518 8.883 8.190 0.292 0.000 0.477 128 V N 7.060 127.033 119.914 0.099 0.000 2.530 128 V HA 0.294 nan 4.120 nan 0.000 0.282 128 V C -0.190 175.990 176.094 0.144 0.000 1.048 128 V CA 0.680 62.959 62.300 -0.035 0.000 0.997 128 V CB -0.098 31.599 31.823 -0.210 0.000 0.987 128 V HN 0.458 8.704 8.190 0.093 0.000 0.477 129 F N 1.357 121.241 119.950 -0.110 0.000 2.960 129 F HA 0.513 nan 4.527 nan 0.000 0.345 129 F C -1.889 173.746 175.800 -0.275 0.000 1.147 129 F CA -1.540 56.415 58.000 -0.075 0.000 1.099 129 F CB 2.272 41.201 39.000 -0.117 0.000 1.219 129 F HN 0.697 8.725 8.300 -0.453 0.000 0.525 130 G N -0.890 107.389 108.800 -0.868 0.000 2.550 130 G HA2 0.269 nan 3.960 nan 0.000 0.293 130 G HA3 0.269 nan 3.960 nan 0.000 0.293 130 G C -3.238 171.159 174.900 -0.839 0.000 1.402 130 G CA 0.414 44.807 45.100 -1.179 0.000 0.784 130 G HN -0.766 7.121 8.290 -0.672 0.000 0.482 131 K N -1.292 118.696 120.400 -0.687 0.000 2.543 131 K HA 0.560 nan 4.320 nan 0.000 0.255 131 K C -1.344 175.189 176.600 -0.113 0.000 0.934 131 K CA -2.219 53.902 56.287 -0.276 0.000 0.810 131 K CB 3.905 36.340 32.500 -0.108 0.000 1.315 131 K HN 0.121 7.923 8.250 -0.746 0.000 0.433 132 V N 7.532 127.447 119.914 0.002 0.000 2.529 132 V HA -0.118 nan 4.120 nan 0.000 0.292 132 V C -0.539 175.511 176.094 -0.073 0.000 1.028 132 V CA 1.550 63.833 62.300 -0.028 0.000 1.074 132 V CB -0.552 31.256 31.823 -0.026 0.000 0.958 132 V HN 0.380 8.458 8.190 -0.000 0.112 0.481 133 K N 8.102 128.432 120.400 -0.117 0.000 2.108 133 K HA 0.048 nan 4.320 nan 0.000 0.204 133 K C 0.370 176.920 176.600 -0.084 0.000 1.036 133 K CA 1.066 57.304 56.287 -0.081 0.000 0.965 133 K CB 1.424 33.878 32.500 -0.078 0.000 0.804 133 K HN 0.859 8.890 8.250 -0.187 0.106 0.454 134 E N -3.642 116.484 120.200 -0.123 0.000 2.367 134 E HA 0.226 nan 4.350 nan 0.000 0.273 134 E C -1.046 175.476 176.600 -0.129 0.000 0.903 134 E CA -0.559 55.782 56.400 -0.098 0.000 0.764 134 E CB 2.964 32.617 29.700 -0.078 0.000 1.252 134 E HN -0.078 8.178 8.360 -0.173 0.000 0.446 135 G N 1.208 109.956 108.800 -0.087 0.000 2.131 135 G HA2 -0.301 nan 3.960 nan 0.000 0.201 135 G HA3 -0.301 nan 3.960 nan 0.000 0.201 135 G C 0.435 175.298 174.900 -0.062 0.000 1.000 135 G CA 0.413 45.466 45.100 -0.078 0.000 0.680 135 G HN 0.567 8.819 8.290 -0.064 0.000 0.514 136 M N 0.999 120.571 119.600 -0.047 0.000 2.149 136 M HA -0.270 nan 4.480 nan 0.000 0.261 136 M C 0.435 176.730 176.300 -0.009 0.000 1.064 136 M CA 1.551 56.837 55.300 -0.023 0.000 1.102 136 M CB -0.851 31.742 32.600 -0.013 0.000 1.369 136 M HN 0.080 8.341 8.290 -0.048 0.000 0.408 137 N N -1.894 116.800 118.700 -0.011 0.000 2.205 137 N HA -0.307 nan 4.740 nan 0.000 0.186 137 N C 2.261 177.772 175.510 0.002 0.000 1.015 137 N CA 2.991 56.038 53.050 -0.004 0.000 0.862 137 N CB -1.297 37.187 38.487 -0.005 0.000 0.986 137 N HN 0.430 8.790 8.380 -0.016 0.010 0.429 138 I N -1.275 119.295 120.570 0.000 0.000 2.353 138 I HA -0.192 nan 4.170 nan 0.000 0.248 138 I C 1.633 177.758 176.117 0.012 0.000 1.119 138 I CA 2.048 63.357 61.300 0.014 0.000 1.417 138 I CB -1.246 36.761 38.000 0.012 0.000 1.078 138 I HN -0.013 8.037 8.210 -0.010 0.154 0.421 139 V N 1.182 121.099 119.914 0.005 0.000 2.307 139 V HA -0.486 nan 4.120 nan 0.000 0.245 139 V C 2.100 178.196 176.094 0.003 0.000 1.045 139 V CA 4.606 66.909 62.300 0.005 0.000 1.024 139 V CB -0.817 31.027 31.823 0.036 0.000 0.651 139 V HN -0.387 7.705 8.190 -0.000 0.098 0.449 140 E N -1.208 118.995 120.200 0.004 0.000 2.118 140 E HA -0.438 nan 4.350 nan 0.000 0.195 140 E C 2.345 178.930 176.600 -0.025 0.000 0.992 140 E CA 3.120 59.517 56.400 -0.006 0.000 0.804 140 E CB -0.391 29.305 29.700 -0.005 0.000 0.741 140 E HN 0.182 8.546 8.360 0.006 0.000 0.458 141 A N -1.254 121.562 122.820 -0.006 0.000 1.898 141 A HA -0.195 nan 4.320 nan 0.000 0.216 141 A C 2.451 180.052 177.584 0.028 0.000 1.181 141 A CA 2.689 54.726 52.037 -0.001 0.000 0.620 141 A CB -0.624 18.418 19.000 0.071 0.000 0.819 141 A HN -0.417 7.623 8.150 0.008 0.115 0.442 142 M N -1.331 118.326 119.600 0.094 0.000 2.159 142 M HA -0.450 nan 4.480 nan 0.000 0.263 142 M C 2.489 178.845 176.300 0.093 0.000 1.063 142 M CA 3.915 59.320 55.300 0.174 0.000 1.110 142 M CB -0.335 32.245 32.600 -0.034 0.000 1.374 142 M HN -0.123 8.118 8.290 0.050 0.080 0.411 143 E N -0.934 119.260 120.200 -0.010 0.000 2.114 143 E HA -0.389 nan 4.350 nan 0.000 0.199 143 E C 2.380 178.926 176.600 -0.090 0.000 1.008 143 E CA 3.641 60.025 56.400 -0.028 0.000 0.810 143 E CB -0.678 29.007 29.700 -0.025 0.000 0.739 143 E HN 0.039 8.392 8.360 -0.012 0.000 0.456 144 R N -3.462 116.894 120.500 -0.241 0.000 2.293 144 R HA -0.218 nan 4.340 nan 0.000 0.219 144 R C 1.575 177.545 176.300 -0.549 0.000 1.091 144 R CA 1.868 57.725 56.100 -0.405 0.000 1.004 144 R CB -0.023 29.970 30.300 -0.511 0.000 0.865 144 R HN -0.637 7.469 8.270 -0.231 0.026 0.469 145 F N -3.232 116.718 119.950 -0.000 0.000 2.695 145 F HA 0.131 nan 4.527 nan 0.000 0.303 145 F C -0.893 174.915 175.800 0.013 0.000 1.091 145 F CA 0.063 58.067 58.000 0.006 0.000 1.300 145 F CB 0.225 39.227 39.000 0.002 0.000 1.071 145 F HN -0.373 7.641 8.300 -0.190 0.172 0.578 146 G N -1.388 107.470 108.800 0.097 0.000 2.642 146 G HA2 0.622 nan 3.960 nan 0.000 0.291 146 G HA3 0.622 nan 3.960 nan 0.000 0.291 146 G C -1.884 173.050 174.900 0.058 0.000 1.345 146 G CA -1.455 43.696 45.100 0.085 0.000 1.043 146 G HN -0.399 7.751 8.290 0.026 0.156 0.528 147 S N -3.642 112.092 115.700 0.057 0.000 2.615 147 S HA 0.235 nan 4.470 nan 0.000 0.269 147 S C 0.471 175.102 174.600 0.052 0.000 1.161 147 S CA -0.962 57.266 58.200 0.047 0.000 0.817 147 S CB 2.244 65.472 63.200 0.046 0.000 1.131 147 S HN -0.352 7.996 8.310 0.063 0.000 0.467 148 R N 0.970 121.496 120.500 0.043 0.000 2.211 148 R HA -0.219 nan 4.340 nan 0.000 0.240 148 R C -0.643 175.688 176.300 0.051 0.000 1.144 148 R CA 2.209 58.336 56.100 0.045 0.000 0.992 148 R CB -0.642 29.673 30.300 0.024 0.000 0.869 148 R HN 0.687 8.977 8.270 0.033 0.000 0.462 149 N N -5.461 113.268 118.700 0.048 0.000 2.214 149 N HA 0.049 nan 4.740 nan 0.000 0.214 149 N C 0.790 176.335 175.510 0.058 0.000 1.132 149 N CA -0.598 52.481 53.050 0.049 0.000 0.856 149 N CB -0.169 38.341 38.487 0.039 0.000 1.020 149 N HN -0.561 7.799 8.380 0.045 0.048 0.509 150 G N 1.151 109.989 108.800 0.063 0.000 2.363 150 G HA2 -0.498 nan 3.960 nan 0.000 0.238 150 G HA3 -0.498 nan 3.960 nan 0.000 0.238 150 G C -0.855 174.081 174.900 0.060 0.000 1.062 150 G CA 0.481 45.614 45.100 0.055 0.000 0.629 150 G HN 0.667 8.835 8.290 0.066 0.162 0.514 151 K N 4.002 124.441 120.400 0.065 0.000 2.441 151 K HA -0.243 nan 4.320 nan 0.000 0.273 151 K C -0.709 175.940 176.600 0.081 0.000 1.090 151 K CA 0.728 57.058 56.287 0.071 0.000 1.158 151 K CB -0.038 32.498 32.500 0.060 0.000 0.847 151 K HN -0.477 7.700 8.250 0.061 0.109 0.483 152 T N -0.267 114.342 114.554 0.092 0.000 2.874 152 T HA 0.223 nan 4.350 nan 0.000 0.281 152 T C 0.400 175.161 174.700 0.102 0.000 0.994 152 T CA -1.485 60.682 62.100 0.112 0.000 1.015 152 T CB 1.330 70.269 68.868 0.117 0.000 1.028 152 T HN 0.039 8.334 8.240 0.092 0.000 0.523 153 S N -0.384 115.395 115.700 0.132 0.000 2.593 153 S HA 0.034 nan 4.470 nan 0.000 0.236 153 S C -1.050 173.589 174.600 0.064 0.000 0.991 153 S CA 0.790 59.056 58.200 0.110 0.000 0.963 153 S CB 0.682 63.971 63.200 0.149 0.000 0.865 153 S HN 0.313 8.738 8.310 0.191 0.000 0.488 154 K N -0.279 120.124 120.400 0.006 0.000 2.555 154 K HA 0.265 nan 4.320 nan 0.000 0.279 154 K C -2.656 173.903 176.600 -0.069 0.000 0.986 154 K CA -1.133 55.093 56.287 -0.101 0.000 0.880 154 K CB 3.137 35.422 32.500 -0.357 0.000 1.474 154 K HN -0.794 7.415 8.250 0.035 0.062 0.433 155 K N 3.060 123.420 120.400 -0.066 0.000 2.219 155 K HA 0.081 nan 4.320 nan 0.000 0.280 155 K C -0.799 175.783 176.600 -0.030 0.000 1.104 155 K CA -0.618 55.660 56.287 -0.016 0.000 0.925 155 K CB 0.359 32.853 32.500 -0.011 0.000 1.261 155 K HN 0.047 8.541 8.250 -0.085 -0.295 0.445 156 I N 7.423 128.001 120.570 0.013 0.000 2.308 156 I HA 0.262 nan 4.170 nan 0.000 0.293 156 I C -0.755 175.467 176.117 0.174 0.000 1.078 156 I CA -1.358 59.959 61.300 0.029 0.000 1.292 156 I CB -1.747 36.272 38.000 0.032 0.000 1.423 156 I HN -0.043 8.199 8.210 0.053 0.000 0.493 157 T N 5.052 119.681 114.554 0.124 0.000 2.940 157 T HA 0.769 nan 4.350 nan 0.000 0.288 157 T C -0.518 174.273 174.700 0.151 0.000 1.033 157 T CA -2.792 59.395 62.100 0.145 0.000 1.033 157 T CB 2.586 71.498 68.868 0.072 0.000 1.079 157 T HN 0.907 9.178 8.240 0.052 0.000 0.496 158 I N 1.965 122.588 120.570 0.088 0.000 2.281 158 I HA 0.243 nan 4.170 nan 0.000 0.293 158 I C -0.502 175.619 176.117 0.007 0.000 1.085 158 I CA -0.618 60.677 61.300 -0.009 0.000 1.257 158 I CB -0.654 37.165 38.000 -0.302 0.000 1.430 158 I HN 0.623 8.871 8.210 0.064 0.000 0.489 159 A N 8.676 131.528 122.820 0.053 0.000 1.897 159 A HA -0.156 nan 4.320 nan 0.000 0.215 159 A C -0.794 176.825 177.584 0.058 0.000 1.181 159 A CA 2.892 54.961 52.037 0.053 0.000 0.620 159 A CB 0.475 19.515 19.000 0.067 0.000 0.821 159 A HN 1.044 9.243 8.150 0.083 0.000 0.443 160 D N -6.552 113.908 120.400 0.099 0.000 2.579 160 D HA 0.450 nan 4.640 nan 0.000 0.257 160 D C -2.630 173.711 176.300 0.068 0.000 1.176 160 D CA -1.059 53.007 54.000 0.109 0.000 0.914 160 D CB 4.427 45.360 40.800 0.220 0.000 1.431 160 D HN -0.710 7.740 8.370 0.134 0.000 0.454 161 C N -2.841 116.393 119.300 -0.110 0.000 3.303 161 C HA 0.923 nan 4.460 nan 0.000 0.340 161 C C -1.448 173.147 174.990 -0.657 0.000 1.274 161 C CA -2.422 56.341 59.018 -0.426 0.000 1.234 161 C CB 3.610 31.333 27.740 -0.029 0.000 1.532 161 C HN 0.303 8.497 8.230 -0.059 0.000 0.483 162 G N -1.297 106.886 108.800 -1.028 0.000 2.321 162 G HA2 0.150 nan 3.960 nan 0.000 0.296 162 G HA3 0.150 nan 3.960 nan 0.000 0.296 162 G C -3.654 171.098 174.900 -0.248 0.000 1.287 162 G CA 0.588 45.416 45.100 -0.453 0.000 0.846 162 G HN -0.024 7.479 8.290 -1.311 0.000 0.508 163 Q N -0.422 119.398 119.800 0.034 0.000 2.245 163 Q HA 0.638 nan 4.340 nan 0.000 0.256 163 Q C -0.838 175.295 176.000 0.222 0.000 0.942 163 Q CA -1.288 54.583 55.803 0.113 0.000 0.896 163 Q CB 1.533 30.303 28.738 0.054 0.000 1.272 163 Q HN -0.099 8.208 8.270 0.062 0.000 0.442 164 L N 5.470 126.819 121.223 0.210 0.000 2.515 164 L HA 0.325 nan 4.340 nan 0.000 0.202 164 L C -0.005 176.915 176.870 0.084 0.000 1.056 164 L CA 0.895 55.828 54.840 0.155 0.000 0.847 164 L CB 1.992 44.137 42.059 0.145 0.000 1.131 164 L HN 0.817 9.152 8.230 0.175 0.000 0.484 165 E N 0.000 120.246 120.200 0.077 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.431 56.400 0.051 0.000 0.976 165 E CB 0.000 29.726 29.700 0.043 0.000 0.812 165 E HN 0.000 8.417 8.360 0.095 0.000 0.440