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_A 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 3.028 122.961 119.914 0.031 0.000 3.036 2 V HA 0.116 nan 4.120 nan 0.000 0.308 2 V C -0.809 175.315 176.094 0.049 0.000 1.070 2 V CA -0.018 62.304 62.300 0.038 0.000 1.056 2 V CB 0.277 32.119 31.823 0.033 0.000 1.084 2 V HN -0.168 8.039 8.190 0.028 0.000 0.471 3 N N 2.409 121.146 118.700 0.061 0.000 2.444 3 N HA 0.393 nan 4.740 nan 0.000 0.271 3 N C -1.630 173.913 175.510 0.055 0.000 1.069 3 N CA -2.062 51.032 53.050 0.073 0.000 0.965 3 N CB 0.566 39.119 38.487 0.111 0.000 1.092 3 N HN 0.110 8.526 8.380 0.060 0.000 0.476 4 P HA -0.002 nan 4.420 nan 0.000 0.272 4 P C -1.409 175.922 177.300 0.051 0.000 1.230 4 P CA -0.454 62.677 63.100 0.052 0.000 0.788 4 P CB 0.873 32.607 31.700 0.057 0.000 0.949 5 T N 0.358 114.954 114.554 0.070 0.000 2.881 5 T HA 0.480 nan 4.350 nan 0.000 0.291 5 T C -1.493 173.290 174.700 0.139 0.000 0.990 5 T CA -0.313 61.839 62.100 0.086 0.000 0.976 5 T CB 1.959 70.866 68.868 0.066 0.000 0.970 5 T HN -0.190 7.977 8.240 0.073 0.117 0.438 6 V N 0.467 120.491 119.914 0.184 0.000 2.994 6 V HA 1.204 nan 4.120 nan 0.000 0.318 6 V C -1.994 174.253 176.094 0.255 0.000 1.085 6 V CA -3.829 58.594 62.300 0.205 0.000 0.998 6 V CB 2.393 34.333 31.823 0.194 0.000 1.063 6 V HN 0.442 8.751 8.190 0.197 0.000 0.447 7 F N -2.501 117.560 119.950 0.185 0.000 2.593 7 F HA 1.030 nan 4.527 nan 0.000 0.320 7 F C -2.375 173.687 175.800 0.436 0.000 1.060 7 F CA -3.412 54.682 58.000 0.156 0.000 0.940 7 F CB 3.524 42.580 39.000 0.093 0.000 1.268 7 F HN 0.417 8.654 8.300 -0.105 0.000 0.475 8 F N -0.893 119.186 119.950 0.215 0.000 2.539 8 F HA 0.444 nan 4.527 nan 0.000 0.318 8 F C -1.592 174.385 175.800 0.295 0.000 1.135 8 F CA -2.962 55.157 58.000 0.198 0.000 0.915 8 F CB 3.140 42.348 39.000 0.347 0.000 1.176 8 F HN 0.642 9.210 8.300 0.445 0.000 0.440 9 D N 4.223 124.885 120.400 0.437 0.000 2.280 9 D HA 0.558 nan 4.640 nan 0.000 0.236 9 D C -1.135 175.300 176.300 0.225 0.000 1.082 9 D CA -0.015 54.173 54.000 0.313 0.000 0.834 9 D CB 1.923 42.892 40.800 0.281 0.000 1.100 9 D HN 0.587 9.057 8.370 0.345 0.107 0.486 10 I N 2.925 123.612 120.570 0.196 0.000 2.440 10 I HA 0.564 nan 4.170 nan 0.000 0.294 10 I C -1.638 174.533 176.117 0.091 0.000 0.995 10 I CA -1.943 59.451 61.300 0.157 0.000 1.306 10 I CB 0.554 38.634 38.000 0.134 0.000 1.407 10 I HN 0.763 9.083 8.210 0.183 0.000 0.501 11 A N 6.611 129.468 122.820 0.062 0.000 2.359 11 A HA 0.644 nan 4.320 nan 0.000 0.303 11 A C -2.057 175.504 177.584 -0.038 0.000 1.066 11 A CA -1.337 50.711 52.037 0.018 0.000 0.730 11 A CB 2.920 21.936 19.000 0.026 0.000 1.211 11 A HN 0.610 8.808 8.150 0.080 0.000 0.439 12 V N 4.325 124.180 119.914 -0.099 0.000 2.385 12 V HA 0.255 nan 4.120 nan 0.000 0.269 12 V C -0.185 175.820 176.094 -0.149 0.000 1.043 12 V CA -0.082 62.074 62.300 -0.240 0.000 0.906 12 V CB -1.019 30.565 31.823 -0.399 0.000 0.995 12 V HN 0.522 8.674 8.190 -0.063 0.000 0.467 13 D N 7.493 127.814 120.400 -0.131 0.000 4.570 13 D HA -0.392 nan 4.640 nan 0.000 0.219 13 D C 0.686 176.964 176.300 -0.038 0.000 0.595 13 D CA 3.133 57.092 54.000 -0.069 0.000 1.484 13 D CB -0.724 40.041 40.800 -0.057 0.000 0.932 13 D HN 0.912 9.189 8.370 -0.156 0.000 0.407 14 G N -1.216 107.568 108.800 -0.027 0.000 2.989 14 G HA2 0.072 nan 3.960 nan 0.000 0.221 14 G HA3 0.072 nan 3.960 nan 0.000 0.221 14 G C -0.454 174.444 174.900 -0.003 0.000 1.050 14 G CA 0.254 45.349 45.100 -0.010 0.000 0.913 14 G HN -0.302 7.969 8.290 -0.031 0.000 0.587 15 E N 2.446 122.640 120.200 -0.009 0.000 2.290 15 E HA 0.326 nan 4.350 nan 0.000 0.277 15 E C -1.930 174.676 176.600 0.009 0.000 1.035 15 E CA -3.627 52.775 56.400 0.004 0.000 0.873 15 E CB -0.867 28.838 29.700 0.008 0.000 1.029 15 E HN -0.274 8.073 8.360 -0.021 0.000 0.419 16 P HA -0.082 nan 4.420 nan 0.000 0.260 16 P C -1.376 175.946 177.300 0.037 0.000 1.185 16 P CA 0.594 63.714 63.100 0.033 0.000 0.763 16 P CB 0.302 32.022 31.700 0.034 0.000 0.776 17 L N 5.058 126.308 121.223 0.044 0.000 2.286 17 L HA 0.288 nan 4.340 nan 0.000 0.203 17 L C -0.327 176.577 176.870 0.056 0.000 1.068 17 L CA 0.149 55.021 54.840 0.054 0.000 0.811 17 L CB 1.511 43.603 42.059 0.056 0.000 0.989 17 L HN 0.589 8.741 8.230 0.047 0.106 0.467 18 G N -3.586 105.252 108.800 0.064 0.000 2.356 18 G HA2 -0.160 nan 3.960 nan 0.000 0.300 18 G HA3 -0.160 nan 3.960 nan 0.000 0.300 18 G C -3.342 171.608 174.900 0.085 0.000 1.331 18 G CA -0.580 44.554 45.100 0.058 0.000 0.905 18 G HN -0.932 7.403 8.290 0.075 0.000 0.587 19 R N -0.910 119.630 120.500 0.068 0.000 2.532 19 R HA 0.834 nan 4.340 nan 0.000 0.295 19 R C -1.253 175.067 176.300 0.034 0.000 0.968 19 R CA -0.638 55.523 56.100 0.101 0.000 0.916 19 R CB 1.990 32.332 30.300 0.070 0.000 1.124 19 R HN 0.129 8.422 8.270 0.037 0.000 0.463 20 V N 5.760 125.684 119.914 0.017 0.000 2.540 20 V HA 0.540 nan 4.120 nan 0.000 0.302 20 V C -1.425 174.416 176.094 -0.421 0.000 1.035 20 V CA -1.593 60.564 62.300 -0.238 0.000 0.873 20 V CB 2.261 33.908 31.823 -0.294 0.000 0.992 20 V HN 0.648 8.925 8.190 0.145 0.000 0.428 21 S N 4.227 119.647 115.700 -0.467 0.000 2.537 21 S HA 0.996 nan 4.470 nan 0.000 0.301 21 S C -1.044 173.217 174.600 -0.565 0.000 1.092 21 S CA -2.214 55.773 58.200 -0.356 0.000 1.048 21 S CB 2.201 65.342 63.200 -0.098 0.000 1.053 21 S HN 0.506 8.471 8.310 -0.394 0.108 0.501 22 F N -0.564 119.323 119.950 -0.105 0.000 2.565 22 F HA 0.581 nan 4.527 nan 0.000 0.313 22 F C -1.542 174.144 175.800 -0.190 0.000 1.091 22 F CA -1.187 56.693 58.000 -0.200 0.000 0.915 22 F CB 4.072 42.876 39.000 -0.327 0.000 1.208 22 F HN 0.910 9.238 8.300 0.046 0.000 0.453 23 E N 1.680 121.838 120.200 -0.071 0.000 2.227 23 E HA 0.629 nan 4.350 nan 0.000 0.282 23 E C -1.360 174.966 176.600 -0.457 0.000 1.015 23 E CA -1.476 54.825 56.400 -0.165 0.000 0.823 23 E CB 2.382 32.015 29.700 -0.111 0.000 1.081 23 E HN 0.668 8.970 8.360 -0.097 0.000 0.396 24 L N 4.608 125.639 121.223 -0.321 0.000 2.307 24 L HA 0.511 nan 4.340 nan 0.000 0.284 24 L C -0.041 176.691 176.870 -0.231 0.000 1.023 24 L CA -1.599 53.028 54.840 -0.354 0.000 0.810 24 L CB 1.635 43.666 42.059 -0.048 0.000 1.231 24 L HN 0.270 8.413 8.230 -0.145 0.000 0.423 25 F N 3.143 123.101 119.950 0.014 0.000 2.626 25 F HA 0.168 nan 4.527 nan 0.000 0.353 25 F C -0.138 175.684 175.800 0.037 0.000 1.230 25 F CA -2.413 55.593 58.000 0.011 0.000 1.298 25 F CB -2.690 36.299 39.000 -0.019 0.000 1.670 25 F HN 1.040 9.024 8.300 -0.350 0.106 0.633 26 A N 4.292 127.220 122.820 0.180 0.000 2.121 26 A HA -0.267 nan 4.320 nan 0.000 0.218 26 A C 0.538 178.184 177.584 0.104 0.000 1.154 26 A CA 2.539 54.649 52.037 0.122 0.000 0.679 26 A CB -0.706 18.346 19.000 0.087 0.000 0.795 26 A HN -0.006 8.309 8.150 0.157 -0.070 0.458 27 D N -3.928 116.541 120.400 0.116 0.000 2.349 27 D HA -0.113 nan 4.640 nan 0.000 0.224 27 D C 0.687 177.017 176.300 0.050 0.000 1.029 27 D CA 1.056 55.098 54.000 0.069 0.000 0.879 27 D CB 0.009 40.843 40.800 0.058 0.000 0.906 27 D HN -0.380 8.239 8.370 0.156 -0.155 0.528 28 K N -2.595 117.850 120.400 0.075 0.000 2.485 28 K HA 0.255 nan 4.320 nan 0.000 0.200 28 K C 0.761 177.395 176.600 0.056 0.000 1.344 28 K CA 0.361 56.672 56.287 0.042 0.000 0.948 28 K CB 3.201 35.711 32.500 0.016 0.000 1.454 28 K HN -0.364 7.788 8.250 0.129 0.175 0.502 29 V N -3.447 116.529 119.914 0.103 0.000 2.320 29 V HA 0.606 nan 4.120 nan 0.000 0.257 29 V C -2.015 174.138 176.094 0.098 0.000 0.996 29 V CA -3.515 58.840 62.300 0.092 0.000 0.928 29 V CB -1.062 30.834 31.823 0.122 0.000 1.169 29 V HN 0.028 8.309 8.190 0.153 0.000 0.475 30 P HA -0.202 nan 4.420 nan 0.000 0.216 30 P C 1.197 178.532 177.300 0.057 0.000 1.150 30 P CA 3.042 66.177 63.100 0.059 0.000 0.837 30 P CB 0.252 31.973 31.700 0.035 0.000 0.786 31 K N -2.146 118.278 120.400 0.041 0.000 2.031 31 K HA -0.206 nan 4.320 nan 0.000 0.205 31 K C 2.194 178.869 176.600 0.125 0.000 1.049 31 K CA 3.568 59.869 56.287 0.024 0.000 0.939 31 K CB 0.086 32.520 32.500 -0.111 0.000 0.717 31 K HN -0.372 8.345 8.250 0.034 -0.447 0.438 32 T N 1.657 116.321 114.554 0.184 0.000 2.746 32 T HA -0.269 nan 4.350 nan 0.000 0.267 32 T C 1.877 176.560 174.700 -0.028 0.000 1.039 32 T CA 4.650 66.859 62.100 0.183 0.000 1.142 32 T CB -0.483 68.459 68.868 0.123 0.000 0.866 32 T HN -0.042 8.669 8.240 0.160 -0.375 0.444 33 A N 0.376 123.226 122.820 0.051 0.000 1.969 33 A HA -0.199 nan 4.320 nan 0.000 0.218 33 A C 1.685 179.316 177.584 0.079 0.000 1.169 33 A CA 3.131 55.223 52.037 0.091 0.000 0.635 33 A CB -0.772 18.310 19.000 0.136 0.000 0.810 33 A HN 0.182 8.392 8.150 0.100 0.000 0.445 34 E N -0.987 119.250 120.200 0.062 0.000 2.106 34 E HA -0.318 nan 4.350 nan 0.000 0.192 34 E C 1.973 178.545 176.600 -0.048 0.000 0.984 34 E CA 2.154 58.571 56.400 0.029 0.000 0.806 34 E CB -0.286 29.446 29.700 0.054 0.000 0.750 34 E HN -0.200 8.121 8.360 0.077 0.085 0.458 35 N N 0.359 119.014 118.700 -0.075 0.000 2.036 35 N HA -0.330 nan 4.740 nan 0.000 0.195 35 N C 1.819 177.268 175.510 -0.101 0.000 1.037 35 N CA 3.346 56.266 53.050 -0.218 0.000 0.855 35 N CB -0.085 38.294 38.487 -0.179 0.000 1.033 35 N HN -0.326 8.061 8.380 0.013 0.000 0.423 36 F N 0.612 120.463 119.950 -0.165 0.000 2.134 36 F HA -0.297 nan 4.527 nan 0.000 0.299 36 F C 1.715 177.487 175.800 -0.047 0.000 1.097 36 F CA 3.550 61.506 58.000 -0.074 0.000 1.264 36 F CB 0.354 39.274 39.000 -0.133 0.000 1.001 36 F HN -0.495 7.843 8.300 0.064 0.000 0.479 37 R N -0.346 120.215 120.500 0.102 0.000 2.075 37 R HA -0.435 nan 4.340 nan 0.000 0.232 37 R C 1.997 178.218 176.300 -0.131 0.000 1.126 37 R CA 3.444 59.555 56.100 0.018 0.000 0.963 37 R CB -0.097 30.231 30.300 0.047 0.000 0.858 37 R HN -0.029 8.327 8.270 0.143 0.000 0.435 38 A N -0.792 121.916 122.820 -0.187 0.000 1.929 38 A HA -0.169 nan 4.320 nan 0.000 0.216 38 A C 2.316 179.662 177.584 -0.396 0.000 1.176 38 A CA 2.917 54.790 52.037 -0.273 0.000 0.628 38 A CB -0.647 18.171 19.000 -0.304 0.000 0.816 38 A HN 0.065 8.120 8.150 -0.157 0.000 0.444 39 L N -3.285 117.648 121.223 -0.483 0.000 2.291 39 L HA -0.350 nan 4.340 nan 0.000 0.214 39 L C 2.264 178.722 176.870 -0.688 0.000 1.120 39 L CA 2.707 57.112 54.840 -0.725 0.000 0.799 39 L CB -0.432 41.014 42.059 -1.021 0.000 0.925 39 L HN 0.156 8.140 8.230 -0.410 0.000 0.446 40 S N -1.663 113.772 115.700 -0.443 0.000 2.436 40 S HA -0.215 nan 4.470 nan 0.000 0.228 40 S C 0.986 175.458 174.600 -0.214 0.000 1.014 40 S CA 3.171 61.241 58.200 -0.216 0.000 0.950 40 S CB 0.148 63.274 63.200 -0.123 0.000 0.784 40 S HN -0.138 7.810 8.310 -0.420 0.109 0.504 41 T N -6.328 108.093 114.554 -0.222 0.000 3.054 41 T HA 0.212 nan 4.350 nan 0.000 0.259 41 T C 1.643 176.218 174.700 -0.209 0.000 1.092 41 T CA 0.058 62.053 62.100 -0.174 0.000 1.121 41 T CB 0.683 69.468 68.868 -0.137 0.000 0.912 41 T HN -0.678 7.317 8.240 -0.245 0.098 0.489 42 G N 3.673 112.292 108.800 -0.301 0.000 2.148 42 G HA2 -0.386 nan 3.960 nan 0.000 0.254 42 G HA3 -0.386 nan 3.960 nan 0.000 0.254 42 G C 0.540 175.249 174.900 -0.318 0.000 0.981 42 G CA 0.429 45.327 45.100 -0.336 0.000 0.670 42 G HN 0.201 8.282 8.290 -0.348 0.000 0.528 43 E N 0.305 120.332 120.200 -0.287 0.000 2.209 43 E HA -0.222 nan 4.350 nan 0.000 0.196 43 E C 0.761 177.189 176.600 -0.287 0.000 0.993 43 E CA 2.111 58.369 56.400 -0.237 0.000 0.819 43 E CB -0.354 29.233 29.700 -0.189 0.000 0.745 43 E HN -0.414 7.729 8.360 -0.282 0.048 0.477 44 K N -2.498 117.632 120.400 -0.450 0.000 2.437 44 K HA 0.071 nan 4.320 nan 0.000 0.198 44 K C 0.317 176.584 176.600 -0.556 0.000 1.024 44 K CA -1.287 54.691 56.287 -0.515 0.000 1.148 44 K CB -0.808 31.268 32.500 -0.706 0.000 0.860 44 K HN -0.403 7.492 8.250 -0.537 0.034 0.515 45 G N -0.453 108.104 108.800 -0.406 0.000 2.175 45 G HA2 -0.391 nan 3.960 nan 0.000 0.244 45 G HA3 -0.391 nan 3.960 nan 0.000 0.244 45 G C -1.401 173.436 174.900 -0.105 0.000 0.982 45 G CA 0.506 45.492 45.100 -0.191 0.000 0.641 45 G HN 0.235 8.106 8.290 -0.377 0.193 0.527 46 F N -4.616 115.188 119.950 -0.243 0.000 2.711 46 F HA 0.477 nan 4.527 nan 0.000 0.313 46 F C -2.094 173.335 175.800 -0.617 0.000 1.141 46 F CA -2.769 55.009 58.000 -0.370 0.000 0.941 46 F CB 1.813 40.640 39.000 -0.289 0.000 1.349 46 F HN -0.757 6.965 8.300 -0.877 0.052 0.464 47 G N -2.013 106.337 108.800 -0.751 0.000 2.344 47 G HA2 -0.126 nan 3.960 nan 0.000 0.282 47 G HA3 -0.126 nan 3.960 nan 0.000 0.282 47 G C -1.448 172.973 174.900 -0.798 0.000 1.281 47 G CA 0.150 44.651 45.100 -0.999 0.000 0.877 47 G HN -0.520 7.316 8.290 -0.757 0.000 0.494 48 Y N -1.880 118.174 120.300 -0.408 0.000 2.516 48 Y HA -0.181 nan 4.550 nan 0.000 0.291 48 Y C 0.868 176.618 175.900 -0.250 0.000 1.131 48 Y CA 0.105 58.047 58.100 -0.262 0.000 1.281 48 Y CB 0.673 38.947 38.460 -0.311 0.000 1.013 48 Y HN -0.063 7.846 8.280 -0.619 0.000 0.554 49 K N 0.435 120.772 120.400 -0.105 0.000 2.430 49 K HA -0.376 nan 4.320 nan 0.000 0.280 49 K C 0.696 177.275 176.600 -0.034 0.000 1.063 49 K CA 2.028 58.263 56.287 -0.086 0.000 1.071 49 K CB -0.501 31.945 32.500 -0.089 0.000 0.899 49 K HN -0.411 7.739 8.250 -0.167 0.000 0.473 50 G N 5.872 114.665 108.800 -0.013 0.000 2.232 50 G HA2 -0.324 nan 3.960 nan 0.000 0.226 50 G HA3 -0.324 nan 3.960 nan 0.000 0.226 50 G C -0.229 174.712 174.900 0.068 0.000 0.996 50 G CA -0.026 45.088 45.100 0.025 0.000 0.626 50 G HN 0.977 9.246 8.290 -0.036 0.000 0.509 51 S N 1.560 117.313 115.700 0.088 0.000 2.641 51 S HA 0.340 nan 4.470 nan 0.000 0.261 51 S C -0.513 174.129 174.600 0.071 0.000 1.257 51 S CA 0.224 58.517 58.200 0.156 0.000 0.983 51 S CB 1.756 65.062 63.200 0.177 0.000 0.990 51 S HN -0.178 8.097 8.310 0.047 0.063 0.572 52 C N -3.871 115.483 119.300 0.091 0.000 2.848 52 C HA 0.831 nan 4.460 nan 0.000 0.317 52 C C -0.581 174.411 174.990 0.003 0.000 1.260 52 C CA -2.887 56.188 59.018 0.094 0.000 1.656 52 C CB 3.578 31.405 27.740 0.145 0.000 2.174 52 C HN 0.058 8.377 8.230 0.148 0.000 0.479 53 F N 1.446 121.436 119.950 0.068 0.000 2.375 53 F HA 0.127 nan 4.527 nan 0.000 0.362 53 F C 0.436 176.267 175.800 0.052 0.000 1.129 53 F CA -0.220 57.795 58.000 0.025 0.000 1.154 53 F CB 0.050 39.068 39.000 0.029 0.000 1.205 53 F HN 0.109 8.682 8.300 0.455 0.000 0.513 54 H N 2.834 121.961 119.070 0.095 0.000 2.548 54 H HA 0.042 nan 4.556 nan 0.000 0.265 54 H C -0.512 174.860 175.328 0.074 0.000 0.969 54 H CA 0.000 56.091 56.048 0.072 0.000 1.155 54 H CB 0.934 30.713 29.762 0.028 0.000 1.394 54 H HN 0.002 8.334 8.280 0.086 0.000 0.570 55 R N -0.982 119.402 120.500 -0.194 0.000 2.549 55 R HA 0.248 nan 4.340 nan 0.000 0.291 55 R C -2.872 173.386 176.300 -0.071 0.000 1.164 55 R CA -0.066 55.951 56.100 -0.138 0.000 0.973 55 R CB 2.906 33.036 30.300 -0.284 0.000 1.210 55 R HN -0.889 7.229 8.270 -0.181 0.043 0.422 56 I N 7.376 127.954 120.570 0.012 0.000 2.447 56 I HA 0.628 nan 4.170 nan 0.000 0.287 56 I C -1.948 174.200 176.117 0.052 0.000 1.023 56 I CA -0.794 60.523 61.300 0.028 0.000 1.083 56 I CB 3.584 41.621 38.000 0.061 0.000 1.245 56 I HN 0.699 8.822 8.210 0.038 0.109 0.434 57 I N 6.784 127.393 120.570 0.066 0.000 2.382 57 I HA 0.421 nan 4.170 nan 0.000 0.285 57 I C -2.565 173.639 176.117 0.145 0.000 1.007 57 I CA -3.492 57.891 61.300 0.139 0.000 1.142 57 I CB 2.459 40.632 38.000 0.288 0.000 1.289 57 I HN 0.696 8.919 8.210 0.023 0.000 0.453 58 P HA -0.106 nan 4.420 nan 0.000 0.265 58 P C -0.228 177.144 177.300 0.120 0.000 1.193 58 P CA 0.890 64.040 63.100 0.084 0.000 0.765 58 P CB -0.114 31.613 31.700 0.046 0.000 0.823 59 G N 2.033 110.905 108.800 0.121 0.000 2.155 59 G HA2 -0.412 nan 3.960 nan 0.000 0.257 59 G HA3 -0.412 nan 3.960 nan 0.000 0.257 59 G C -1.327 173.732 174.900 0.266 0.000 0.983 59 G CA 0.760 45.949 45.100 0.149 0.000 0.676 59 G HN 0.619 9.290 8.290 0.093 -0.325 0.528 60 F N 0.245 120.243 119.950 0.079 0.000 1.965 60 F HA 0.549 nan 4.527 nan 0.000 0.237 60 F C -2.372 173.483 175.800 0.092 0.000 1.132 60 F CA -0.254 57.808 58.000 0.103 0.000 1.272 60 F CB 1.959 41.011 39.000 0.087 0.000 1.657 60 F HN -0.515 7.885 8.300 0.252 0.052 0.525 61 M N -7.056 112.415 119.600 -0.216 0.000 2.956 61 M HA 0.306 nan 4.480 nan 0.000 0.272 61 M C -2.881 173.328 176.300 -0.152 0.000 1.132 61 M CA -0.697 54.450 55.300 -0.256 0.000 0.805 61 M CB 2.822 35.109 32.600 -0.522 0.000 1.639 61 M HN -0.219 8.036 8.290 -0.059 0.000 0.520 62 C N -0.083 119.209 119.300 -0.014 0.000 2.319 62 C HA 0.724 nan 4.460 nan 0.000 0.323 62 C C -1.351 173.729 174.990 0.151 0.000 1.277 62 C CA -1.091 57.962 59.018 0.057 0.000 1.517 62 C CB 0.137 27.893 27.740 0.028 0.000 2.206 62 C HN 0.517 8.781 8.230 0.058 0.000 0.486 63 Q N 5.463 125.277 119.800 0.023 0.000 2.312 63 Q HA 0.785 nan 4.340 nan 0.000 0.263 63 Q C -1.663 174.148 176.000 -0.314 0.000 0.995 63 Q CA -1.489 54.214 55.803 -0.167 0.000 0.853 63 Q CB 3.354 31.895 28.738 -0.328 0.000 1.300 63 Q HN 0.812 9.064 8.270 -0.030 0.000 0.448 64 G N 0.924 109.312 108.800 -0.687 0.000 2.731 64 G HA2 0.634 nan 3.960 nan 0.000 0.309 64 G HA3 0.634 nan 3.960 nan 0.000 0.309 64 G C -2.053 172.351 174.900 -0.827 0.000 1.273 64 G CA -0.423 44.204 45.100 -0.789 0.000 0.798 64 G HN 0.337 8.084 8.290 -0.905 0.000 0.509 65 G N -2.713 105.808 108.800 -0.466 0.000 2.176 65 G HA2 -0.452 nan 3.960 nan 0.000 0.232 65 G HA3 -0.452 nan 3.960 nan 0.000 0.232 65 G C -1.512 173.500 174.900 0.186 0.000 0.986 65 G CA 0.221 45.385 45.100 0.107 0.000 0.643 65 G HN 0.145 8.157 8.290 -0.463 0.000 0.522 66 D N 1.015 121.397 120.400 -0.031 0.000 2.453 66 D HA 0.115 nan 4.640 nan 0.000 0.223 66 D C -0.473 175.660 176.300 -0.279 0.000 1.183 66 D CA -1.875 51.993 54.000 -0.220 0.000 0.933 66 D CB -1.076 39.531 40.800 -0.321 0.000 1.038 66 D HN -0.211 8.076 8.370 -0.042 0.058 0.513 67 F N -0.177 119.671 119.950 -0.169 0.000 2.797 67 F HA 0.269 nan 4.527 nan 0.000 0.302 67 F C -0.188 175.348 175.800 -0.440 0.000 1.130 67 F CA -0.591 57.256 58.000 -0.255 0.000 1.387 67 F CB -0.267 38.725 39.000 -0.013 0.000 1.107 67 F HN -0.646 7.312 8.300 -0.533 0.021 0.577 68 T N -2.559 111.657 114.554 -0.563 0.000 3.056 68 T HA 0.125 nan 4.350 nan 0.000 0.241 68 T C 1.568 176.082 174.700 -0.310 0.000 1.006 68 T CA 0.917 62.807 62.100 -0.350 0.000 1.115 68 T CB 0.613 69.280 68.868 -0.335 0.000 0.939 68 T HN -0.076 7.984 8.240 -0.648 -0.209 0.462 69 R N -1.223 119.071 120.500 -0.344 0.000 2.335 69 R HA 0.249 nan 4.340 nan 0.000 0.210 69 R C -0.337 175.898 176.300 -0.108 0.000 0.892 69 R CA -1.642 54.362 56.100 -0.159 0.000 1.048 69 R CB 0.429 30.640 30.300 -0.148 0.000 1.067 69 R HN -0.235 8.129 8.270 -0.396 -0.331 0.524 70 H N -2.635 116.357 119.070 -0.129 0.000 3.141 70 H HA -0.283 nan 4.556 nan 0.000 0.260 70 H C -0.270 174.937 175.328 -0.202 0.000 1.132 70 H CA 1.569 57.544 56.048 -0.120 0.000 1.171 70 H CB -1.674 28.061 29.762 -0.044 0.000 1.274 70 H HN -0.331 7.899 8.280 -0.556 -0.285 0.329 71 N N -3.007 115.532 118.700 -0.268 0.000 2.118 71 N HA 0.032 nan 4.740 nan 0.000 0.226 71 N C 0.431 175.620 175.510 -0.535 0.000 1.305 71 N CA -0.285 52.589 53.050 -0.293 0.000 0.890 71 N CB 1.395 39.822 38.487 -0.099 0.000 1.118 71 N HN -0.493 7.821 8.380 -0.282 -0.103 0.511 72 G N 0.108 108.498 108.800 -0.683 0.000 2.205 72 G HA2 -0.182 nan 3.960 nan 0.000 0.180 72 G HA3 -0.182 nan 3.960 nan 0.000 0.180 72 G C 0.211 175.018 174.900 -0.156 0.000 1.004 72 G CA 0.358 45.216 45.100 -0.402 0.000 0.670 72 G HN 0.107 8.397 8.290 -0.551 -0.330 0.496 73 T N -2.260 112.196 114.554 -0.164 0.000 3.069 73 T HA 0.280 nan 4.350 nan 0.000 0.252 73 T C 0.116 174.741 174.700 -0.124 0.000 1.053 73 T CA -0.675 61.363 62.100 -0.103 0.000 0.964 73 T CB 0.690 69.512 68.868 -0.078 0.000 1.005 73 T HN -0.244 8.209 8.240 -0.203 -0.335 0.532 74 G N 1.437 110.126 108.800 -0.184 0.000 3.252 74 G HA2 0.466 nan 3.960 nan 0.000 0.181 74 G HA3 0.466 nan 3.960 nan 0.000 0.181 74 G C -1.324 173.413 174.900 -0.272 0.000 1.187 74 G CA -1.020 43.946 45.100 -0.222 0.000 0.886 74 G HN -0.545 7.852 8.290 -0.222 -0.239 0.615 75 G N -1.652 106.883 108.800 -0.441 0.000 2.663 75 G HA2 -0.209 nan 3.960 nan 0.000 0.686 75 G HA3 -0.209 nan 3.960 nan 0.000 0.686 75 G C -2.453 172.191 174.900 -0.427 0.000 1.288 75 G CA -0.462 44.253 45.100 -0.641 0.000 0.836 75 G HN -0.406 7.618 8.290 -0.444 0.000 0.584 76 K N -1.612 118.574 120.400 -0.356 0.000 2.597 76 K HA 0.470 nan 4.320 nan 0.000 0.282 76 K C -1.513 175.152 176.600 0.108 0.000 0.975 76 K CA -1.186 55.044 56.287 -0.095 0.000 0.867 76 K CB 3.219 35.618 32.500 -0.169 0.000 1.465 76 K HN -0.133 7.848 8.250 -0.448 0.000 0.417 77 S N -0.841 114.952 115.700 0.155 0.000 2.730 77 S HA 0.616 nan 4.470 nan 0.000 0.284 77 S C 1.822 176.441 174.600 0.032 0.000 1.153 77 S CA -1.200 57.075 58.200 0.125 0.000 0.995 77 S CB 2.563 65.864 63.200 0.168 0.000 1.058 77 S HN 0.490 8.884 8.310 0.139 0.000 0.552 78 I N -5.143 115.261 120.570 -0.275 0.000 3.001 78 I HA -0.110 nan 4.170 nan 0.000 0.268 78 I C -0.213 175.693 176.117 -0.351 0.000 1.267 78 I CA 2.266 63.381 61.300 -0.308 0.000 1.472 78 I CB -0.256 37.404 38.000 -0.567 0.000 1.089 78 I HN 0.534 8.828 8.210 -0.447 -0.353 0.468 79 Y N -0.998 119.256 120.300 -0.076 0.000 2.462 79 Y HA 0.208 nan 4.550 nan 0.000 0.261 79 Y C 0.183 176.083 175.900 0.000 0.000 1.146 79 Y CA -0.707 57.344 58.100 -0.082 0.000 1.283 79 Y CB 0.352 38.691 38.460 -0.202 0.000 1.090 79 Y HN -0.462 7.471 8.280 -0.470 0.064 0.526 80 G N -1.583 107.295 108.800 0.129 0.000 2.320 80 G HA2 -0.196 nan 3.960 nan 0.000 0.274 80 G HA3 -0.196 nan 3.960 nan 0.000 0.274 80 G C -1.276 173.684 174.900 0.101 0.000 1.324 80 G CA -0.438 44.726 45.100 0.106 0.000 0.957 80 G HN -0.935 7.256 8.290 0.086 0.150 0.481 81 E N 0.268 120.510 120.200 0.071 0.000 2.086 81 E HA -0.335 nan 4.350 nan 0.000 0.200 81 E C -0.782 175.874 176.600 0.093 0.000 1.012 81 E CA 2.829 59.258 56.400 0.048 0.000 0.812 81 E CB 0.201 29.921 29.700 0.033 0.000 0.743 81 E HN 0.414 8.811 8.360 0.062 0.000 0.453 82 K N -6.962 113.530 120.400 0.153 0.000 2.548 82 K HA 0.330 nan 4.320 nan 0.000 0.282 82 K C -1.965 174.836 176.600 0.335 0.000 1.006 82 K CA -1.663 54.741 56.287 0.194 0.000 0.892 82 K CB 2.947 35.499 32.500 0.088 0.000 1.499 82 K HN -0.768 7.553 8.250 0.155 0.023 0.433 83 F N -5.324 114.676 119.950 0.083 0.000 2.686 83 F HA 0.366 nan 4.527 nan 0.000 0.311 83 F C -2.004 173.816 175.800 0.033 0.000 1.128 83 F CA -1.992 56.049 58.000 0.068 0.000 0.946 83 F CB 2.591 41.669 39.000 0.130 0.000 1.336 83 F HN 0.482 8.844 8.300 0.103 0.000 0.457 84 E N -1.895 118.373 120.200 0.115 0.000 2.467 84 E HA -0.277 nan 4.350 nan 0.000 0.264 84 E C -0.775 175.737 176.600 -0.148 0.000 1.020 84 E CA 0.360 56.752 56.400 -0.013 0.000 0.945 84 E CB 0.066 29.789 29.700 0.039 0.000 0.942 84 E HN 0.084 8.597 8.360 0.255 0.000 0.449 85 D N 4.085 124.391 120.400 -0.157 0.000 2.338 85 D HA -0.025 nan 4.640 nan 0.000 0.255 85 D C -0.215 175.924 176.300 -0.268 0.000 1.237 85 D CA 0.849 54.694 54.000 -0.257 0.000 0.883 85 D CB -0.227 40.442 40.800 -0.218 0.000 1.087 85 D HN 0.085 8.804 8.370 -0.094 -0.405 0.485 86 E N 6.186 126.253 120.200 -0.221 0.000 2.038 86 E HA -0.358 nan 4.350 nan 0.000 0.195 86 E C -1.097 175.371 176.600 -0.220 0.000 1.000 86 E CA 2.296 58.613 56.400 -0.139 0.000 0.803 86 E CB 0.609 30.283 29.700 -0.043 0.000 0.750 86 E HN 0.612 8.849 8.360 -0.206 0.000 0.448 87 N N -6.654 111.815 118.700 -0.385 0.000 3.533 87 N HA -0.076 nan 4.740 nan 0.000 0.229 87 N C -1.775 173.398 175.510 -0.562 0.000 1.418 87 N CA -0.315 52.508 53.050 -0.379 0.000 0.880 87 N CB 0.742 39.147 38.487 -0.137 0.000 1.415 87 N HN -0.640 7.461 8.380 -0.464 0.000 0.491 88 F N -2.655 117.307 119.950 0.021 0.000 2.893 88 F HA 0.418 nan 4.527 nan 0.000 0.340 88 F C 0.081 175.884 175.800 0.005 0.000 1.300 88 F CA -1.858 56.154 58.000 0.020 0.000 1.227 88 F CB -0.753 38.265 39.000 0.030 0.000 1.044 88 F HN 0.362 8.654 8.300 -0.014 0.000 0.512 89 I N 2.156 122.773 120.570 0.078 0.000 2.163 89 I HA -0.338 nan 4.170 nan 0.000 0.240 89 I C 0.410 176.538 176.117 0.019 0.000 1.081 89 I CA 4.392 65.716 61.300 0.040 0.000 1.353 89 I CB 0.291 38.290 38.000 -0.001 0.000 1.054 89 I HN 0.165 8.724 8.210 0.020 -0.336 0.407 90 L N -2.693 118.528 121.223 -0.002 0.000 2.439 90 L HA -0.052 nan 4.340 nan 0.000 0.261 90 L C -1.261 175.580 176.870 -0.049 0.000 1.153 90 L CA -0.124 54.684 54.840 -0.054 0.000 0.808 90 L CB 0.357 42.369 42.059 -0.078 0.000 1.126 90 L HN -0.125 8.112 8.230 0.012 0.000 0.460 91 K N -1.690 118.662 120.400 -0.080 0.000 2.350 91 K HA 0.321 nan 4.320 nan 0.000 0.241 91 K C -0.892 175.626 176.600 -0.137 0.000 0.994 91 K CA -2.273 53.975 56.287 -0.065 0.000 0.839 91 K CB 3.001 35.504 32.500 0.006 0.000 1.244 91 K HN -0.007 8.190 8.250 -0.088 0.000 0.443 92 H N 1.849 120.912 119.070 -0.012 0.000 3.008 92 H HA 0.139 nan 4.556 nan 0.000 0.268 92 H C 0.320 175.627 175.328 -0.035 0.000 1.323 92 H CA 0.122 56.147 56.048 -0.039 0.000 1.401 92 H CB -1.222 28.498 29.762 -0.070 0.000 1.556 92 H HN 0.411 9.148 8.280 0.175 -0.352 0.502 93 T N -1.148 113.432 114.554 0.043 0.000 3.057 93 T HA 0.135 nan 4.350 nan 0.000 0.254 93 T C -0.269 174.454 174.700 0.037 0.000 1.094 93 T CA 0.073 62.192 62.100 0.031 0.000 1.088 93 T CB 0.481 69.350 68.868 0.003 0.000 0.934 93 T HN -0.108 8.136 8.240 0.006 0.000 0.497 94 G N 0.649 109.476 108.800 0.044 0.000 2.317 94 G HA2 0.090 nan 3.960 nan 0.000 0.293 94 G HA3 0.090 nan 3.960 nan 0.000 0.293 94 G C -3.580 171.351 174.900 0.051 0.000 1.287 94 G CA -0.439 44.690 45.100 0.048 0.000 0.850 94 G HN -0.744 7.573 8.290 0.046 0.000 0.515 95 P HA -0.197 nan 4.420 nan 0.000 0.265 95 P C -0.661 176.662 177.300 0.039 0.000 1.187 95 P CA 0.822 63.953 63.100 0.052 0.000 0.766 95 P CB -0.420 31.308 31.700 0.048 0.000 0.820 96 G N 1.353 110.176 108.800 0.040 0.000 2.234 96 G HA2 -0.372 nan 3.960 nan 0.000 0.235 96 G HA3 -0.372 nan 3.960 nan 0.000 0.235 96 G C 0.005 174.902 174.900 -0.005 0.000 0.997 96 G CA -0.299 44.820 45.100 0.031 0.000 0.623 96 G HN 0.665 8.986 8.290 0.052 0.000 0.514 97 I N 3.322 123.876 120.570 -0.028 0.000 2.683 97 I HA -0.101 nan 4.170 nan 0.000 0.286 97 I C -1.426 174.544 176.117 -0.245 0.000 1.175 97 I CA 0.014 61.245 61.300 -0.116 0.000 1.429 97 I CB -1.193 36.767 38.000 -0.067 0.000 1.371 97 I HN -0.653 7.482 8.210 0.005 0.078 0.569 98 L N 8.830 129.766 121.223 -0.478 0.000 2.296 98 L HA 0.671 nan 4.340 nan 0.000 0.286 98 L C -2.144 174.157 176.870 -0.949 0.000 1.023 98 L CA -1.133 53.255 54.840 -0.753 0.000 0.812 98 L CB 2.425 43.816 42.059 -1.114 0.000 1.223 98 L HN 0.183 8.025 8.230 -0.495 0.092 0.421 99 S N 4.666 119.895 115.700 -0.784 0.000 2.588 99 S HA 0.690 nan 4.470 nan 0.000 0.275 99 S C -1.863 172.678 174.600 -0.098 0.000 1.130 99 S CA -1.725 56.157 58.200 -0.529 0.000 0.855 99 S CB 2.369 65.115 63.200 -0.757 0.000 1.116 99 S HN 0.592 8.456 8.310 -0.744 0.000 0.472 100 M N 1.758 121.538 119.600 0.300 0.000 2.185 100 M HA 0.260 nan 4.480 nan 0.000 0.357 100 M C -0.843 175.824 176.300 0.613 0.000 1.260 100 M CA -2.125 53.429 55.300 0.422 0.000 1.124 100 M CB -0.167 32.591 32.600 0.263 0.000 1.600 100 M HN 0.261 8.745 8.290 0.322 0.000 0.467 101 A N 3.761 126.928 122.820 0.579 0.000 2.304 101 A HA 0.120 nan 4.320 nan 0.000 0.271 101 A C -2.589 175.213 177.584 0.363 0.000 1.091 101 A CA -0.160 52.203 52.037 0.543 0.000 0.812 101 A CB 0.864 20.072 19.000 0.345 0.000 1.056 101 A HN 0.319 8.658 8.150 0.492 0.106 0.489 102 N N -2.680 116.206 118.700 0.309 0.000 3.364 102 N HA 0.197 nan 4.740 nan 0.000 0.294 102 N C -1.775 173.808 175.510 0.122 0.000 1.562 102 N CA -0.084 53.052 53.050 0.143 0.000 0.862 102 N CB 2.200 40.712 38.487 0.041 0.000 1.691 102 N HN -0.509 8.095 8.380 0.373 0.000 0.572 103 A N -1.599 121.259 122.820 0.063 0.000 2.959 103 A HA 0.378 nan 4.320 nan 0.000 0.280 103 A C -0.978 176.627 177.584 0.035 0.000 0.953 103 A CA -0.485 51.585 52.037 0.055 0.000 1.047 103 A CB 0.345 19.369 19.000 0.040 0.000 1.147 103 A HN 0.293 8.464 8.150 0.036 0.000 0.489 104 G N 0.194 109.009 108.800 0.025 0.000 2.483 104 G HA2 -0.193 nan 3.960 nan 0.000 0.521 104 G HA3 -0.193 nan 3.960 nan 0.000 0.521 104 G C -3.274 171.625 174.900 -0.002 0.000 1.278 104 G CA -0.494 44.612 45.100 0.010 0.000 0.965 104 G HN -0.032 8.587 8.290 0.024 -0.314 0.504 105 P HA -0.118 nan 4.420 nan 0.000 0.271 105 P C -0.762 176.546 177.300 0.013 0.000 1.216 105 P CA -0.367 62.751 63.100 0.031 0.000 0.771 105 P CB -0.162 31.569 31.700 0.051 0.000 0.864 106 N N 1.033 119.730 118.700 -0.005 0.000 2.758 106 N HA -0.380 nan 4.740 nan 0.000 0.248 106 N C -0.500 174.987 175.510 -0.039 0.000 1.076 106 N CA 1.627 54.656 53.050 -0.036 0.000 0.696 106 N CB -1.169 37.316 38.487 -0.003 0.000 0.979 106 N HN 0.344 9.040 8.380 0.005 -0.313 0.550 107 T N -8.196 106.325 114.554 -0.056 0.000 3.415 107 T HA 0.213 nan 4.350 nan 0.000 0.282 107 T C 0.050 174.710 174.700 -0.066 0.000 1.007 107 T CA -1.462 60.619 62.100 -0.031 0.000 0.958 107 T CB 0.419 69.286 68.868 -0.002 0.000 1.171 107 T HN -0.375 7.827 8.240 -0.062 0.000 0.500 108 N N 2.368 120.939 118.700 -0.215 0.000 2.513 108 N HA -0.002 nan 4.740 nan 0.000 0.268 108 N C -0.586 174.881 175.510 -0.072 0.000 1.180 108 N CA 1.677 54.544 53.050 -0.304 0.000 0.948 108 N CB 1.400 39.331 38.487 -0.927 0.000 1.083 108 N HN -0.402 7.805 8.380 -0.289 0.000 0.455 109 G N 1.288 110.147 108.800 0.097 0.000 2.710 109 G HA2 0.286 nan 3.960 nan 0.000 0.198 109 G HA3 0.286 nan 3.960 nan 0.000 0.198 109 G C -1.668 173.404 174.900 0.287 0.000 1.797 109 G CA 0.213 45.433 45.100 0.200 0.000 0.759 109 G HN 0.489 8.832 8.290 0.089 0.000 0.808 110 S N -2.106 113.737 115.700 0.238 0.000 2.687 110 S HA 0.029 nan 4.470 nan 0.000 0.247 110 S C 0.192 175.110 174.600 0.530 0.000 1.050 110 S CA -0.215 58.232 58.200 0.411 0.000 1.063 110 S CB 1.716 65.153 63.200 0.395 0.000 1.039 110 S HN -0.021 8.369 8.310 0.135 0.000 0.580 111 Q N 0.857 120.849 119.800 0.319 0.000 2.314 111 Q HA 0.151 nan 4.340 nan 0.000 0.258 111 Q C -0.808 175.423 176.000 0.385 0.000 0.954 111 Q CA 0.435 56.391 55.803 0.255 0.000 0.890 111 Q CB 1.001 29.829 28.738 0.150 0.000 1.210 111 Q HN -0.582 7.824 8.270 0.227 0.000 0.410 112 F N -0.991 119.136 119.950 0.295 0.000 2.706 112 F HA 1.040 nan 4.527 nan 0.000 0.328 112 F C -2.455 173.559 175.800 0.356 0.000 1.123 112 F CA -2.658 55.539 58.000 0.328 0.000 0.978 112 F CB 3.617 42.827 39.000 0.349 0.000 1.404 112 F HN 0.463 8.516 8.300 -0.413 0.000 0.497 113 F N -6.113 113.995 119.950 0.262 0.000 2.619 113 F HA 0.772 nan 4.527 nan 0.000 0.308 113 F C -2.508 173.393 175.800 0.168 0.000 1.097 113 F CA -1.886 56.173 58.000 0.098 0.000 0.953 113 F CB 3.176 42.119 39.000 -0.095 0.000 1.287 113 F HN 0.502 8.968 8.300 0.277 0.000 0.446 114 I N 0.354 121.130 120.570 0.343 0.000 2.330 114 I HA 0.455 nan 4.170 nan 0.000 0.289 114 I C -0.502 175.720 176.117 0.174 0.000 1.001 114 I CA -1.766 59.651 61.300 0.195 0.000 1.193 114 I CB 1.292 39.468 38.000 0.293 0.000 1.345 114 I HN 0.442 8.877 8.210 0.375 0.000 0.461 115 C N 9.505 128.883 119.300 0.130 0.000 2.632 115 C HA 0.061 nan 4.460 nan 0.000 0.415 115 C C 1.406 176.452 174.990 0.094 0.000 1.332 115 C CA 0.840 59.937 59.018 0.133 0.000 1.874 115 C CB -0.976 26.847 27.740 0.139 0.000 2.596 115 C HN 0.862 9.121 8.230 0.048 0.000 0.590 116 T N 0.338 114.947 114.554 0.093 0.000 3.145 116 T HA 0.217 nan 4.350 nan 0.000 0.255 116 T C -0.910 173.855 174.700 0.107 0.000 1.039 116 T CA -0.288 61.865 62.100 0.088 0.000 0.928 116 T CB -0.120 68.794 68.868 0.078 0.000 1.029 116 T HN 0.665 8.832 8.240 0.086 0.126 0.554 117 A N 0.736 123.635 122.820 0.132 0.000 2.581 117 A HA 0.214 nan 4.320 nan 0.000 0.290 117 A C -2.637 175.019 177.584 0.119 0.000 1.119 117 A CA -0.850 51.271 52.037 0.140 0.000 0.670 117 A CB 2.152 21.273 19.000 0.203 0.000 1.280 117 A HN -0.756 7.412 8.150 0.136 0.064 0.425 118 K N -0.547 119.916 120.400 0.104 0.000 2.339 118 K HA -0.043 nan 4.320 nan 0.000 0.286 118 K C -0.509 176.074 176.600 -0.029 0.000 1.050 118 K CA 0.375 56.697 56.287 0.059 0.000 0.956 118 K CB 0.183 32.726 32.500 0.072 0.000 0.990 118 K HN 0.144 8.462 8.250 0.114 0.000 0.475 119 T N 3.160 117.569 114.554 -0.241 0.000 3.444 119 T HA 0.352 nan 4.350 nan 0.000 0.265 119 T C 0.642 174.817 174.700 -0.876 0.000 1.537 119 T CA -1.647 59.864 62.100 -0.981 0.000 1.530 119 T CB -0.744 67.654 68.868 -0.782 0.000 0.958 119 T HN 0.401 8.578 8.240 -0.105 0.000 0.684 120 E N 2.398 122.387 120.200 -0.351 0.000 2.347 120 E HA -0.221 nan 4.350 nan 0.000 0.196 120 E C 1.078 177.650 176.600 -0.046 0.000 1.008 120 E CA 2.263 58.604 56.400 -0.098 0.000 0.852 120 E CB -0.700 29.035 29.700 0.057 0.000 0.783 120 E HN 0.464 8.729 8.360 -0.158 0.000 0.505 121 W N -2.308 119.001 121.300 0.016 0.000 2.468 121 W HA -0.206 nan 4.660 nan 0.000 0.262 121 W C 0.392 176.912 176.519 0.002 0.000 1.241 121 W CA 0.507 57.852 57.345 -0.001 0.000 1.232 121 W CB -0.768 28.674 29.460 -0.029 0.000 1.124 121 W HN -0.475 7.813 8.180 0.217 0.022 0.597 122 L N -3.016 117.925 121.223 -0.470 0.000 2.558 122 L HA -0.089 nan 4.340 nan 0.000 0.225 122 L C -0.005 176.850 176.870 -0.025 0.000 1.128 122 L CA -0.126 54.544 54.840 -0.282 0.000 0.868 122 L CB -0.630 41.034 42.059 -0.657 0.000 1.006 122 L HN -0.428 7.138 8.230 -0.849 0.155 0.454 123 D N -0.044 120.386 120.400 0.050 0.000 2.488 123 D HA -0.132 nan 4.640 nan 0.000 0.238 123 D C 0.952 177.258 176.300 0.011 0.000 1.138 123 D CA 2.050 56.160 54.000 0.183 0.000 0.873 123 D CB -0.056 40.823 40.800 0.131 0.000 1.183 123 D HN -0.598 7.579 8.370 -0.026 0.178 0.458 124 G N 1.408 110.148 108.800 -0.101 0.000 2.212 124 G HA2 -0.408 nan 3.960 nan 0.000 0.266 124 G HA3 -0.408 nan 3.960 nan 0.000 0.266 124 G C -0.134 174.169 174.900 -0.995 0.000 0.978 124 G CA 1.446 46.187 45.100 -0.598 0.000 0.632 124 G HN 0.604 8.937 8.290 0.071 0.000 0.537 125 K N -1.993 118.172 120.400 -0.392 0.000 2.399 125 K HA 0.103 nan 4.320 nan 0.000 0.196 125 K C -0.507 176.003 176.600 -0.150 0.000 1.103 125 K CA 0.347 56.472 56.287 -0.270 0.000 0.986 125 K CB 2.114 34.591 32.500 -0.039 0.000 0.952 125 K HN -0.416 7.694 8.250 -0.087 0.087 0.541 126 H N -1.280 117.989 119.070 0.332 0.000 2.589 126 H HA 0.137 nan 4.556 nan 0.000 0.351 126 H C -1.223 174.422 175.328 0.529 0.000 1.074 126 H CA -0.737 55.595 56.048 0.474 0.000 1.203 126 H CB 2.824 32.905 29.762 0.531 0.000 1.558 126 H HN -0.742 7.769 8.280 0.385 0.000 0.522 127 V N 4.894 125.060 119.914 0.421 0.000 2.427 127 V HA -0.052 nan 4.120 nan 0.000 0.268 127 V C -0.608 175.598 176.094 0.188 0.000 1.046 127 V CA 0.270 62.707 62.300 0.228 0.000 0.970 127 V CB -0.391 31.449 31.823 0.029 0.000 1.001 127 V HN 0.680 9.068 8.190 0.330 0.000 0.476 128 V N 7.387 127.322 119.914 0.034 0.000 2.508 128 V HA 0.180 nan 4.120 nan 0.000 0.281 128 V C -0.189 175.933 176.094 0.045 0.000 1.041 128 V CA 1.001 63.226 62.300 -0.125 0.000 1.016 128 V CB -0.477 31.192 31.823 -0.257 0.000 0.984 128 V HN 0.542 8.760 8.190 0.046 0.000 0.478 129 F N 2.170 122.054 119.950 -0.111 0.000 2.856 129 F HA 0.521 nan 4.527 nan 0.000 0.338 129 F C -1.822 173.786 175.800 -0.319 0.000 1.100 129 F CA -1.426 56.522 58.000 -0.087 0.000 1.150 129 F CB 2.539 41.463 39.000 -0.127 0.000 1.101 129 F HN 0.458 8.336 8.300 -0.703 0.000 0.548 130 G N -1.719 106.462 108.800 -1.033 0.000 2.606 130 G HA2 0.421 nan 3.960 nan 0.000 0.300 130 G HA3 0.421 nan 3.960 nan 0.000 0.300 130 G C -3.180 171.213 174.900 -0.845 0.000 1.360 130 G CA 0.309 44.624 45.100 -1.308 0.000 0.783 130 G HN -0.756 6.990 8.290 -0.907 0.000 0.484 131 K N -2.018 118.009 120.400 -0.622 0.000 2.546 131 K HA 0.561 nan 4.320 nan 0.000 0.264 131 K C -1.369 175.198 176.600 -0.054 0.000 0.937 131 K CA -1.520 54.654 56.287 -0.188 0.000 0.833 131 K CB 4.695 37.226 32.500 0.051 0.000 1.378 131 K HN 0.375 8.195 8.250 -0.717 0.000 0.432 132 V N 5.750 125.685 119.914 0.036 0.000 2.493 132 V HA -0.220 nan 4.120 nan 0.000 0.292 132 V C -0.502 175.549 176.094 -0.072 0.000 1.016 132 V CA 1.766 64.042 62.300 -0.040 0.000 1.097 132 V CB -1.048 30.744 31.823 -0.051 0.000 0.947 132 V HN 0.373 8.464 8.190 0.030 0.117 0.479 133 K N 7.965 128.294 120.400 -0.117 0.000 2.063 133 K HA -0.006 nan 4.320 nan 0.000 0.204 133 K C 0.255 176.803 176.600 -0.087 0.000 1.039 133 K CA 1.275 57.518 56.287 -0.073 0.000 0.957 133 K CB 1.233 33.697 32.500 -0.061 0.000 0.764 133 K HN 0.808 8.829 8.250 -0.196 0.111 0.447 134 E N -4.577 115.543 120.200 -0.134 0.000 2.392 134 E HA 0.207 nan 4.350 nan 0.000 0.269 134 E C -1.055 175.463 176.600 -0.138 0.000 0.924 134 E CA -1.188 55.150 56.400 -0.104 0.000 0.784 134 E CB 3.042 32.696 29.700 -0.076 0.000 1.292 134 E HN -0.442 7.803 8.360 -0.192 0.000 0.447 135 G N 0.328 109.075 108.800 -0.089 0.000 2.140 135 G HA2 -0.283 nan 3.960 nan 0.000 0.211 135 G HA3 -0.283 nan 3.960 nan 0.000 0.211 135 G C 0.306 175.168 174.900 -0.064 0.000 1.013 135 G CA 0.907 45.961 45.100 -0.077 0.000 0.705 135 G HN 0.474 8.726 8.290 -0.063 0.000 0.508 136 M N 0.116 119.687 119.600 -0.049 0.000 2.229 136 M HA -0.196 nan 4.480 nan 0.000 0.264 136 M C 0.276 176.571 176.300 -0.009 0.000 1.063 136 M CA 1.072 56.356 55.300 -0.025 0.000 1.114 136 M CB -0.656 31.935 32.600 -0.015 0.000 1.387 136 M HN 0.088 8.350 8.290 -0.047 0.000 0.420 137 N N -1.435 117.260 118.700 -0.008 0.000 2.166 137 N HA -0.277 nan 4.740 nan 0.000 0.186 137 N C 2.053 177.568 175.510 0.008 0.000 1.019 137 N CA 3.002 56.052 53.050 0.001 0.000 0.856 137 N CB -1.534 36.953 38.487 -0.000 0.000 0.993 137 N HN 0.508 8.866 8.380 -0.015 0.013 0.426 138 I N -0.221 120.353 120.570 0.007 0.000 2.353 138 I HA -0.249 nan 4.170 nan 0.000 0.248 138 I C 1.692 177.822 176.117 0.021 0.000 1.119 138 I CA 1.969 63.282 61.300 0.022 0.000 1.417 138 I CB -1.080 36.932 38.000 0.021 0.000 1.078 138 I HN -0.543 7.530 8.210 -0.006 0.134 0.421 139 V N 0.664 120.582 119.914 0.007 0.000 2.343 139 V HA -0.512 nan 4.120 nan 0.000 0.247 139 V C 2.108 178.210 176.094 0.012 0.000 1.051 139 V CA 5.081 67.385 62.300 0.005 0.000 1.036 139 V CB -1.067 30.769 31.823 0.022 0.000 0.654 139 V HN -0.218 7.971 8.190 -0.002 0.000 0.451 140 E N -1.173 119.035 120.200 0.014 0.000 2.110 140 E HA -0.407 nan 4.350 nan 0.000 0.193 140 E C 2.338 178.941 176.600 0.006 0.000 0.988 140 E CA 2.730 59.136 56.400 0.011 0.000 0.804 140 E CB -0.337 29.367 29.700 0.008 0.000 0.745 140 E HN -0.032 8.336 8.360 0.012 0.000 0.458 141 A N -1.305 121.529 122.820 0.024 0.000 1.902 141 A HA -0.246 nan 4.320 nan 0.000 0.217 141 A C 2.441 180.088 177.584 0.105 0.000 1.181 141 A CA 2.690 54.752 52.037 0.042 0.000 0.623 141 A CB -0.722 18.331 19.000 0.088 0.000 0.818 141 A HN -0.393 7.672 8.150 0.027 0.101 0.443 142 M N -1.166 118.521 119.600 0.144 0.000 2.108 142 M HA -0.491 nan 4.480 nan 0.000 0.261 142 M C 2.444 178.852 176.300 0.180 0.000 1.066 142 M CA 4.002 59.434 55.300 0.220 0.000 1.107 142 M CB -0.274 32.323 32.600 -0.005 0.000 1.356 142 M HN -0.127 8.212 8.290 0.083 0.000 0.406 143 E N -1.496 118.736 120.200 0.053 0.000 2.136 143 E HA -0.420 nan 4.350 nan 0.000 0.202 143 E C 2.554 179.145 176.600 -0.015 0.000 1.019 143 E CA 3.307 59.722 56.400 0.025 0.000 0.819 143 E CB -0.811 28.895 29.700 0.010 0.000 0.739 143 E HN -0.156 8.224 8.360 0.032 0.000 0.458 144 R N -2.852 117.572 120.500 -0.127 0.000 2.241 144 R HA -0.226 nan 4.340 nan 0.000 0.224 144 R C 2.127 178.187 176.300 -0.400 0.000 1.101 144 R CA 2.012 57.938 56.100 -0.291 0.000 0.995 144 R CB -0.078 29.970 30.300 -0.420 0.000 0.870 144 R HN -0.684 7.492 8.270 -0.111 0.027 0.463 145 F N -3.275 116.678 119.950 0.005 0.000 2.765 145 F HA 0.005 nan 4.527 nan 0.000 0.302 145 F C -0.452 175.359 175.800 0.019 0.000 1.111 145 F CA 0.562 58.570 58.000 0.013 0.000 1.359 145 F CB -0.172 38.835 39.000 0.012 0.000 1.097 145 F HN -0.201 7.961 8.300 0.036 0.160 0.577 146 G N -1.960 106.915 108.800 0.124 0.000 2.531 146 G HA2 0.425 nan 3.960 nan 0.000 0.281 146 G HA3 0.425 nan 3.960 nan 0.000 0.281 146 G C -1.633 173.306 174.900 0.065 0.000 1.382 146 G CA -1.275 43.883 45.100 0.097 0.000 1.045 146 G HN -0.332 7.822 8.290 0.064 0.175 0.533 147 S N -3.305 112.431 115.700 0.061 0.000 2.643 147 S HA 0.162 nan 4.470 nan 0.000 0.270 147 S C 0.874 175.504 174.600 0.049 0.000 1.166 147 S CA -0.899 57.330 58.200 0.047 0.000 0.815 147 S CB 2.123 65.351 63.200 0.047 0.000 1.139 147 S HN -0.274 8.077 8.310 0.067 0.000 0.472 148 R N 1.270 121.791 120.500 0.036 0.000 2.193 148 R HA -0.157 nan 4.340 nan 0.000 0.229 148 R C -0.080 176.242 176.300 0.038 0.000 1.110 148 R CA 2.113 58.233 56.100 0.033 0.000 0.988 148 R CB -0.783 29.524 30.300 0.011 0.000 0.871 148 R HN 0.783 9.070 8.270 0.028 0.000 0.458 149 N N -5.363 113.361 118.700 0.039 0.000 2.299 149 N HA 0.021 nan 4.740 nan 0.000 0.187 149 N C 0.231 175.774 175.510 0.055 0.000 1.099 149 N CA -0.242 52.832 53.050 0.041 0.000 0.867 149 N CB 0.585 39.092 38.487 0.034 0.000 0.974 149 N HN -0.385 7.979 8.380 0.039 0.040 0.477 150 G N -0.461 108.376 108.800 0.062 0.000 2.194 150 G HA2 -0.404 nan 3.960 nan 0.000 0.236 150 G HA3 -0.404 nan 3.960 nan 0.000 0.236 150 G C -0.819 174.120 174.900 0.064 0.000 0.987 150 G CA 0.087 45.223 45.100 0.060 0.000 0.635 150 G HN 0.001 8.148 8.290 0.061 0.179 0.520 151 K N 2.612 123.052 120.400 0.067 0.000 2.270 151 K HA 0.143 nan 4.320 nan 0.000 0.276 151 K C -0.511 176.141 176.600 0.085 0.000 1.023 151 K CA 0.143 56.476 56.287 0.076 0.000 0.955 151 K CB 0.969 33.508 32.500 0.065 0.000 0.975 151 K HN -0.487 8.042 8.250 0.061 -0.242 0.471 152 T N -3.271 111.342 114.554 0.098 0.000 2.814 152 T HA 0.392 nan 4.350 nan 0.000 0.284 152 T C 0.039 174.811 174.700 0.120 0.000 0.998 152 T CA -1.478 60.695 62.100 0.122 0.000 0.935 152 T CB 1.281 70.222 68.868 0.122 0.000 1.167 152 T HN 0.240 8.538 8.240 0.097 0.000 0.545 153 S N -3.222 112.575 115.700 0.163 0.000 2.554 153 S HA 0.040 nan 4.470 nan 0.000 0.227 153 S C -0.179 174.488 174.600 0.111 0.000 1.050 153 S CA 0.476 58.765 58.200 0.147 0.000 0.927 153 S CB 1.250 64.568 63.200 0.196 0.000 0.859 153 S HN 0.206 8.658 8.310 0.235 0.000 0.494 154 K N 0.201 120.637 120.400 0.060 0.000 2.444 154 K HA 0.352 nan 4.320 nan 0.000 0.252 154 K C -2.181 174.371 176.600 -0.079 0.000 0.993 154 K CA -1.644 54.602 56.287 -0.068 0.000 0.847 154 K CB 3.032 35.365 32.500 -0.278 0.000 1.340 154 K HN -0.782 7.518 8.250 0.084 0.000 0.446 155 K N 3.064 123.424 120.400 -0.068 0.000 2.285 155 K HA 0.057 nan 4.320 nan 0.000 0.286 155 K C -0.984 175.589 176.600 -0.045 0.000 1.072 155 K CA -0.501 55.773 56.287 -0.021 0.000 0.913 155 K CB 0.616 33.113 32.500 -0.005 0.000 1.067 155 K HN 0.050 8.535 8.250 -0.076 -0.281 0.479 156 I N 7.477 128.054 120.570 0.011 0.000 2.325 156 I HA 0.356 nan 4.170 nan 0.000 0.291 156 I C -0.825 175.405 176.117 0.188 0.000 1.019 156 I CA -1.560 59.764 61.300 0.039 0.000 1.302 156 I CB -0.758 37.272 38.000 0.050 0.000 1.401 156 I HN 0.363 8.611 8.210 0.063 0.000 0.485 157 T N 8.935 123.574 114.554 0.141 0.000 2.887 157 T HA 0.625 nan 4.350 nan 0.000 0.288 157 T C -0.994 173.795 174.700 0.149 0.000 1.021 157 T CA -0.956 61.225 62.100 0.136 0.000 1.000 157 T CB 2.871 71.775 68.868 0.059 0.000 1.034 157 T HN 0.788 9.074 8.240 0.077 0.000 0.467 158 I N 4.031 124.644 120.570 0.071 0.000 2.256 158 I HA 0.213 nan 4.170 nan 0.000 0.294 158 I C -0.675 175.435 176.117 -0.012 0.000 1.127 158 I CA -0.538 60.745 61.300 -0.029 0.000 1.247 158 I CB -1.048 36.752 38.000 -0.333 0.000 1.460 158 I HN 0.440 8.670 8.210 0.033 0.000 0.511 159 A N 8.376 131.223 122.820 0.045 0.000 1.930 159 A HA -0.193 nan 4.320 nan 0.000 0.217 159 A C -0.803 176.811 177.584 0.050 0.000 1.175 159 A CA 2.878 54.944 52.037 0.048 0.000 0.627 159 A CB 0.421 19.461 19.000 0.067 0.000 0.815 159 A HN 0.856 9.054 8.150 0.080 0.000 0.443 160 D N -6.632 113.817 120.400 0.082 0.000 2.570 160 D HA 0.422 nan 4.640 nan 0.000 0.244 160 D C -2.609 173.687 176.300 -0.007 0.000 1.178 160 D CA -0.846 53.211 54.000 0.094 0.000 0.881 160 D CB 4.474 45.426 40.800 0.254 0.000 1.453 160 D HN -0.712 7.723 8.370 0.108 0.000 0.447 161 C N -2.700 116.473 119.300 -0.211 0.000 3.303 161 C HA 0.932 nan 4.460 nan 0.000 0.340 161 C C -1.551 173.020 174.990 -0.699 0.000 1.274 161 C CA -2.352 56.303 59.018 -0.606 0.000 1.234 161 C CB 3.602 31.222 27.740 -0.201 0.000 1.532 161 C HN 0.323 8.489 8.230 -0.107 0.000 0.483 162 G N -1.451 106.775 108.800 -0.956 0.000 2.320 162 G HA2 0.140 nan 3.960 nan 0.000 0.296 162 G HA3 0.140 nan 3.960 nan 0.000 0.296 162 G C -3.550 171.296 174.900 -0.091 0.000 1.306 162 G CA 0.576 45.484 45.100 -0.320 0.000 0.836 162 G HN -0.189 7.387 8.290 -1.190 0.000 0.517 163 Q N -1.169 118.695 119.800 0.107 0.000 2.214 163 Q HA 0.785 nan 4.340 nan 0.000 0.251 163 Q C -0.837 175.304 176.000 0.235 0.000 0.936 163 Q CA -0.204 55.685 55.803 0.144 0.000 0.894 163 Q CB 1.445 30.227 28.738 0.073 0.000 1.252 163 Q HN 0.203 8.539 8.270 0.110 0.000 0.448 164 L N 2.510 123.848 121.223 0.192 0.000 2.675 164 L HA 0.357 nan 4.340 nan 0.000 0.178 164 L C -0.113 176.808 176.870 0.084 0.000 1.135 164 L CA 0.323 55.250 54.840 0.144 0.000 0.855 164 L CB 2.240 44.382 42.059 0.139 0.000 1.235 164 L HN 0.539 8.864 8.230 0.158 0.000 0.499 165 E N 0.000 120.245 120.200 0.076 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.432 56.400 0.053 0.000 0.976 165 E CB 0.000 29.726 29.700 0.043 0.000 0.812 165 E HN 0.000 8.413 8.360 0.089 0.000 0.440